#------------------------------------------------------------------------------
#$Date: 2020-07-04 04:50:47 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558163.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_1558163
loop_
_publ_author_name
'Lum, Kah Yean'
'Taki, Aya C.'
'Gasser, Robin B.'
'Tietjen, Ian'
'Ekins, Merrick G.'
'White, Jonathan M.'
'Addison, Russell S.'
'Hayes, Sasha'
'St John, James'
'Davis, Rohan A.'
_publ_section_title
;
 Comatulins A-E, Taurine-Conjugated Anthraquinones from the Australian
 Crinoid Comatula rotalaria.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1971
_journal_page_last               1979
_journal_paper_doi               10.1021/acs.jnatprod.0c00267
_journal_volume                  83
_journal_year                    2020
_chemical_formula_moiety         '(C20 H18 O8), (H2 O)'
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         388.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.098(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2710(2)
_cell_length_b                   9.6883(3)
_cell_length_c                   19.4904(4)
_cell_measurement_reflns_used    10212
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4230
_cell_measurement_theta_min      4.4530
_cell_volume                     1749.46(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.190
_diffrn_reflns_theta_min         4.540
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.29a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.527
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3281
_reflns_number_total             3675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00267_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1558163.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558163
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'Rohan Davis Anopterine KYLU02_98_44'
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.542
_oxdiff_exptl_absorpt_empirical_full_max 2.000
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.55757(18) 0.53290(19) 0.34156(9) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.46237(19) 0.4286(2) 0.31788(9) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.33460(18) 0.4036(2) 0.35103(9) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.271850 0.335137 0.334772 0.030 Uiso 1 1 calc R U . . .
C4 C 0.30039(18) 0.4806(2) 0.40843(9) 0.0250(4) Uani 1 1 d . . . . .
C4A C 0.39520(18) 0.5839(2) 0.43441(9) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.4325(2) 0.8533(2) 0.57990(9) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.5356(2) 0.9446(2) 0.60518(9) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.516764 0.997871 0.643517 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6685(2) 0.9579(2) 0.57372(10) 0.0292(5) Uani 1 1 d . . . . .
C8 C 0.6980(2) 0.8777(2) 0.51673(9) 0.0280(5) Uani 1 1 d . . . . .
H8 H 0.786120 0.885724 0.495789 0.034 Uiso 1 1 calc R U . . .
C8A C 0.59464(19) 0.7859(2) 0.49152(9) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.63050(19) 0.7069(2) 0.42901(9) 0.0256(4) Uani 1 1 d . . . . .
C9A C 0.52446(19) 0.6069(2) 0.40010(9) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.35784(19) 0.6649(2) 0.49471(9) 0.0258(4) Uani 1 1 d . . . . .
C10A C 0.46035(19) 0.7684(2) 0.52199(9) 0.0255(5) Uani 1 1 d . . . . .
C11 C 0.68971(19) 0.5619(2) 0.30043(9) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.81823(19) 0.4704(2) 0.31186(10) 0.0302(5) Uani 1 1 d . . . . .
H12A H 0.793333 0.378198 0.296109 0.036 Uiso 1 1 calc R U . . .
H12B H 0.840728 0.465106 0.360783 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9529(2) 0.5177(2) 0.27571(11) 0.0322(5) Uani 1 1 d . . . . .
H13A H 1.024905 0.445107 0.278600 0.039 Uiso 1 1 calc R U . . .
H13B H 0.928470 0.533592 0.227538 0.039 Uiso 1 1 calc R U . . .
C14 C 1.0162(2) 0.6487(2) 0.30686(11) 0.0341(5) Uani 1 1 d . . . . .
H14A H 1.027322 0.638073 0.355739 0.051 Uiso 1 1 calc R U . . .
H14B H 0.952785 0.724807 0.296516 0.051 Uiso 1 1 calc R U . . .
H14C H 1.108749 0.666220 0.288052 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2703(2) 0.9280(2) 0.66466(10) 0.0354(5) Uani 1 1 d . . . . .
H15A H 0.335388 0.906348 0.702581 0.053 Uiso 1 1 calc R U . . .
H15B H 0.172769 0.912759 0.677752 0.053 Uiso 1 1 calc R U . . .
H15C H 0.282121 1.022972 0.651978 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8959(3) 1.0711(3) 0.57063(13) 0.0470(6) Uani 1 1 d . . . . .
H16A H 0.949028 0.986146 0.573119 0.070 Uiso 1 1 calc R U . . .
H16B H 0.949701 1.142144 0.594493 0.070 Uiso 1 1 calc R U . . .
H16C H 0.880222 1.097214 0.523427 0.070 Uiso 1 1 calc R U . . .
O1 O 0.30107(15) 0.84156(16) 0.60760(7) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.75859(17) 1.05298(18) 0.60198(8) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.74635(15) 0.72424(17) 0.40156(7) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.50148(15) 0.35648(15) 0.26235(7) 0.0279(4) Uani 1 1 d . . . . .
O5 O 0.17542(14) 0.45248(16) 0.43841(7) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.23972(14) 0.64239(16) 0.52188(7) 0.0312(4) Uani 1 1 d . . . . .
O7 O 0.68346(14) 0.64963(15) 0.25544(6) 0.0285(4) Uani 1 1 d . . . . .
O8 O -0.0054(3) 0.2288(3) 0.40380(17) 0.0793(8) Uani 1 1 d D . . . .
H4A H 0.436(4) 0.287(4) 0.2591(17) 0.053(8) Uiso 1 1 d . . . . .
H5A H 0.186(4) 0.517(4) 0.478(2) 0.059(9) Uiso 1 1 d . . . . .
H8A H 0.063(4) 0.287(4) 0.405(3) 0.089 Uiso 1 1 d D U . . .
H8B H -0.092(2) 0.242(5) 0.414(2) 0.089 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C9A C1 C2 118.95(16) . . ?
C9A C1 C11 123.07(16) . . ?
C2 C1 C11 117.95(15) . . ?
O4 C2 C3 122.76(17) . . ?
O4 C2 C1 116.80(16) . . ?
C3 C2 C1 120.44(17) . . ?
C2 C3 C4 120.21(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O5 C4 C3 117.78(17) . . ?
O5 C4 C4A 121.49(17) . . ?
C3 C4 C4A 120.72(16) . . ?
C9A C4A C4 118.01(17) . . ?
C9A C4A C10 121.71(17) . . ?
C4 C4A C10 120.28(16) . . ?
O1 C5 C6 122.19(17) . . ?
O1 C5 C10A 117.25(17) . . ?
C6 C5 C10A 120.55(18) . . ?
C5 C6 C7 120.76(18) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
O2 C7 C8 124.82(19) . . ?
O2 C7 C6 115.21(17) . . ?
C8 C7 C6 119.96(18) . . ?
C8A C8 C7 119.26(18) . . ?
C8A C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C8A C10A 122.57(17) . . ?
C8 C8A C9 116.69(16) . . ?
C10A C8A C9 120.73(17) . . ?
O3 C9 C9A 120.24(17) . . ?
O3 C9 C8A 120.78(17) . . ?
C9A C9 C8A 118.98(16) . . ?
C1 C9A C4A 121.61(17) . . ?
C1 C9A C9 119.14(16) . . ?
C4A C9A C9 119.17(16) . . ?
O6 C10 C10A 122.03(17) . . ?
O6 C10 C4A 118.80(17) . . ?
C10A C10 C4A 119.16(16) . . ?
C8A C10A C5 116.88(18) . . ?
C8A C10A C10 120.00(17) . . ?
C5 C10A C10 123.11(17) . . ?
O7 C11 C12 122.42(16) . . ?
O7 C11 C1 119.41(16) . . ?
C12 C11 C1 117.85(16) . . ?
C11 C12 C13 114.48(17) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 112.20(16) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 O1 C15 117.95(16) . . ?
C7 O2 C16 116.98(17) . . ?
C2 O4 H4A 104(2) . . ?
C4 O5 H5A 99(2) . . ?
H8A O8 H8B 127(5) . . ?
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
C1 C9A 1.391(3) . ?
C1 C2 1.409(3) . ?
C1 C11 1.515(2) . ?
C2 O4 1.349(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 O5 1.345(2) . ?
C4 C4A 1.414(3) . ?
C4A C9A 1.411(2) . ?
C4A C10 1.465(3) . ?
C5 O1 1.355(2) . ?
C5 C6 1.380(3) . ?
C5 C10A 1.428(3) . ?
C6 C7 1.402(3) . ?
C6 H6 0.9300 . ?
C7 O2 1.347(2) . ?
C7 C8 1.391(3) . ?
C8 C8A 1.384(3) . ?
C8 H8 0.9300 . ?
C8A C10A 1.409(2) . ?
C8A C9 1.486(3) . ?
C9 O3 1.229(2) . ?
C9 C9A 1.477(3) . ?
C10 O6 1.253(2) . ?
C10 C10A 1.467(3) . ?
C11 O7 1.221(2) . ?
C11 C12 1.495(3) . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O1 1.429(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.443(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O4 H4A 0.91(4) . ?
O5 H5A 0.99(4) . ?
O8 H8A 0.846(10) . ?
O8 H8B 0.844(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O7 0.93 2.56 3.219(2) 128.3 2_645
C12 H12B O6 0.97 2.65 3.480(2) 144.5 3_666
C15 H15B O8 0.96 2.58 3.143(4) 118.0 3_566
C16 H16A O8 0.96 2.19 3.112(4) 160.8 3_666
O4 H4A O7 0.91(4) 1.75(4) 2.652(2) 174(3) 2_645
O5 H5A O6 0.99(4) 1.56(4) 2.5131(19) 159(4) .
O8 H8A O5 0.846(10) 2.01(2) 2.807(3) 157(5) .
O8 H8B O1 0.844(10) 2.13(3) 2.825(3) 140(5) 3_566
O8 H8B O6 0.844(10) 2.19(3) 2.933(3) 146(5) 3_566
C3 H3 O7 0.93 2.56 3.219(2) 128.3 2_645
C12 H12B O6 0.97 2.65 3.480(2) 144.5 3_666
C15 H15B O8 0.96 2.58 3.143(4) 118.0 3_566
C16 H16A O8 0.96 2.19 3.112(4) 160.8 3_666
O4 H4A O7 0.91(4) 1.75(4) 2.652(2) 174(3) 2_645
O5 H5A O6 0.99(4) 1.56(4) 2.5131(19) 159(4) .
O8 H8A O5 0.846(10) 2.01(2) 2.807(3) 157(5) .
O8 H8B O1 0.844(10) 2.13(3) 2.825(3) 140(5) 3_566
O8 H8B O6 0.844(10) 2.19(3) 2.933(3) 146(5) 3_566
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
C9A C1 C2 O4 -177.77(15) . . . . ?
C11 C1 C2 O4 4.0(2) . . . . ?
C9A C1 C2 C3 2.4(3) . . . . ?
C11 C1 C2 C3 -175.82(15) . . . . ?
O4 C2 C3 C4 179.53(16) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 O5 179.83(15) . . . . ?
C2 C3 C4 C4A -0.8(3) . . . . ?
O5 C4 C4A C9A 179.81(15) . . . . ?
C3 C4 C4A C9A 0.4(3) . . . . ?
O5 C4 C4A C10 -0.9(3) . . . . ?
C3 C4 C4A C10 179.73(15) . . . . ?
O1 C5 C6 C7 -177.55(17) . . . . ?
C10A C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 O2 178.30(18) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
O2 C7 C8 C8A -178.38(17) . . . . ?
C6 C7 C8 C8A 0.4(3) . . . . ?
C7 C8 C8A C10A -1.0(3) . . . . ?
C7 C8 C8A C9 177.82(16) . . . . ?
C8 C8A C9 O3 -0.4(3) . . . . ?
C10A C8A C9 O3 178.44(16) . . . . ?
C8 C8A C9 C9A 179.68(15) . . . . ?
C10A C8A C9 C9A -1.5(3) . . . . ?
C2 C1 C9A C4A -2.8(3) . . . . ?
C11 C1 C9A C4A 175.37(16) . . . . ?
C2 C1 C9A C9 174.13(15) . . . . ?
C11 C1 C9A C9 -7.7(3) . . . . ?
C4 C4A C9A C1 1.4(3) . . . . ?
C10 C4A C9A C1 -177.91(16) . . . . ?
C4 C4A C9A C9 -175.55(16) . . . . ?
C10 C4A C9A C9 5.2(3) . . . . ?
O3 C9 C9A C1 0.0(3) . . . . ?
C8A C9 C9A C1 179.92(15) . . . . ?
O3 C9 C9A C4A 176.97(16) . . . . ?
C8A C9 C9A C4A -3.1(3) . . . . ?
C9A C4A C10 O6 178.07(16) . . . . ?
C4 C4A C10 O6 -1.2(3) . . . . ?
C9A C4A C10 C10A -2.7(3) . . . . ?
C4 C4A C10 C10A 178.00(15) . . . . ?
C8 C8A C10A C5 1.7(3) . . . . ?
C9 C8A C10A C5 -177.06(16) . . . . ?
C8 C8A C10A C10 -177.28(17) . . . . ?
C9 C8A C10A C10 4.0(3) . . . . ?
O1 C5 C10A C8A 177.09(15) . . . . ?
C6 C5 C10A C8A -1.8(3) . . . . ?
O1 C5 C10A C10 -4.0(3) . . . . ?
C6 C5 C10A C10 177.09(16) . . . . ?
O6 C10 C10A C8A 177.22(16) . . . . ?
C4A C10 C10A C8A -1.9(3) . . . . ?
O6 C10 C10A C5 -1.7(3) . . . . ?
C4A C10 C10A C5 179.14(15) . . . . ?
C9A C1 C11 O7 -86.6(2) . . . . ?
C2 C1 C11 O7 91.6(2) . . . . ?
C9A C1 C11 C12 99.8(2) . . . . ?
C2 C1 C11 C12 -82.0(2) . . . . ?
O7 C11 C12 C13 14.3(3) . . . . ?
C1 C11 C12 C13 -172.34(15) . . . . ?
C11 C12 C13 C14 69.3(2) . . . . ?
C6 C5 O1 C15 0.3(3) . . . . ?
C10A C5 O1 C15 -178.66(17) . . . . ?
C8 C7 O2 C16 -0.5(3) . . . . ?
C6 C7 O2 C16 -179.3(2) . . . . ?
