#------------------------------------------------------------------------------
#$Date: 2020-09-26 01:56:25 +0300 (Sat, 26 Sep 2020) $
#$Revision: 256773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559202.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_1559202
loop_
_publ_author_name
'Fang, Zhuangjie'
'Jiang, Xiaodong'
'Zhang, Qingbo'
'Zhang, Liping'
'Zhang, Wenjun'
'Yang, Chunfang'
'Zhang, Haibo'
'Zhu, Yiguang'
'Zhang, Changsheng'
_publ_section_title
;
 S-Bridged Thioether and Structure-Diversified Angucyclinone
 Derivatives from the South China Sea-Derived Micromonospora
 echinospora SCSIO 04089.
;
_journal_name_full               'Journal of natural products'
_journal_paper_doi               10.1021/acs.jnatprod.0c00719
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 O7'
_chemical_formula_sum            'C20 H16 O7'
_chemical_formula_weight         368.33
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.198(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4014(3)
_cell_length_b                   9.5711(3)
_cell_length_c                   19.3229(5)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      73.6120
_cell_measurement_theta_min      4.6900
_cell_volume                     1699.45(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -27.00   6.00   0.50    1.50    --    0.00 -82.00  30.00   66
  2  ω    -23.00  29.00   0.50    1.50    --    0.00 -82.00 -30.00  104
  3  ω    -11.00  16.00   0.50    1.50    --    0.00  38.00  90.00   54
  4  ω     31.00  87.00   0.50    1.50    --    0.00  38.00  90.00  112
  5  ω    -33.00   0.00   0.50    1.50    --    0.00 -82.00-150.00   66
  6  ω      7.00  99.00   0.50    5.00    --   95.20 -45.00 -90.00  184
  7  ω      6.00  55.00   0.50    5.00    --   95.20 -45.00-120.00   98
  8  ω     82.00 108.00   0.50    5.00    --   95.20  30.00-150.00   52
  9  ω    121.00 168.00   0.50    5.00    --   95.20  30.00-150.00   94
 10  ω     23.00  89.00   0.50    5.00    --   95.20 -30.00 120.00  132
 11  ω     17.00 127.00   0.50    5.00    --   95.20 -82.00  60.00  220
 12  ω     16.00  90.00   0.50    5.00    --   95.20 -30.00 -90.00  148
 13  ω     37.00 116.00   0.50    5.00    --   95.20 -15.00  30.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0642209000
_diffrn_orient_matrix_UB_12      -0.0478848000
_diffrn_orient_matrix_UB_13      -0.0763144000
_diffrn_orient_matrix_UB_21      0.1033358000
_diffrn_orient_matrix_UB_22      0.0999692000
_diffrn_orient_matrix_UB_23      -0.0277633000
_diffrn_orient_matrix_UB_31      0.1152374000
_diffrn_orient_matrix_UB_32      -0.1168645000
_diffrn_orient_matrix_UB_33      0.0073919000
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.235
_diffrn_reflns_theta_min         4.683
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0478
_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)+(0.0877P)²+0.2859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2844
_reflns_number_total             3335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00719_si_006.cif
_cod_data_source_block           fangzhuangjie_29t-0_collect
_cod_database_code               1559202
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C80 H64 O28 '
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C13(H13), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C)
2.d Idealised tetrahedral OH refined as rotating group:
 O27(H27), O21(H21), O26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.077
_oxdiff_exptl_absorpt_empirical_full_min 0.625
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
O20 O 0.44415(12) 0.27150(12) 0.58369(6) 0.0270(3) Uani 1 1 d . . . . .
O25 O 0.27131(12) 0.41897(12) 0.69724(5) 0.0280(3) Uani 1 1 d . . . . .
O27 O 0.52841(12) 0.65277(13) 0.54926(6) 0.0298(3) Uani 1 1 d . . . . .
H27 H 0.508579 0.695310 0.511617 0.045 Uiso 1 1 calc GR . . . .
O21 O 0.56096(13) 0.73689(11) 0.71195(6) 0.0279(3) Uani 1 1 d . . . . .
H21 H 0.609541 0.790578 0.740603 0.042 Uiso 1 1 calc GR . . . .
O18 O 0.59046(13) 0.12680(11) 0.65682(6) 0.0295(3) Uani 1 1 d . . . . .
O24 O 0.27571(13) 0.75099(13) 0.47528(6) 0.0313(3) Uani 1 1 d . . . . .
O26 O -0.00732(13) 0.78860(13) 0.45543(6) 0.0321(3) Uani 1 1 d . . . . .
H26 H 0.074405 0.800330 0.447815 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.62101(17) 0.60779(16) 0.72022(8) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.54978(17) 0.50136(16) 0.67631(8) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.40935(17) 0.53984(16) 0.62829(7) 0.0227(3) Uani 1 1 d . . . . .
C17 C 0.53994(17) 0.25301(16) 0.63646(8) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.61073(17) 0.36701(16) 0.68338(8) 0.0237(3) Uani 1 1 d . . . . .
C9 C 0.13283(17) 0.55743(16) 0.60692(8) 0.0234(3) Uani 1 1 d . . . . .
C10 C 0.27257(17) 0.49892(16) 0.64751(8) 0.0229(3) Uani 1 1 d . . . . .
C14 C 0.80513(17) 0.44533(17) 0.77909(8) 0.0258(3) Uani 1 1 d . . . . .
C15 C 0.73792(17) 0.34058(17) 0.73446(8) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.777737 0.251251 0.738401 0.031 Uiso 1 1 calc R . . . .
C2 C 0.40533(17) 0.61879(16) 0.56968(8) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.00055(18) 0.70343(17) 0.51149(8) 0.0259(3) Uani 1 1 d . . . . .
C4 C 0.13219(17) 0.64601(16) 0.54834(8) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.00374(17) 0.52656(17) 0.62696(8) 0.0261(3) Uani 1 1 d . . . . .
H8 H 0.003537 0.466587 0.664805 0.031 Uiso 1 1 calc R . . . .
C13 C 0.74694(18) 0.57903(16) 0.77131(8) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.792235 0.650504 0.800442 0.031 Uiso 1 1 calc R . . . .
C3 C 0.26827(17) 0.67650(16) 0.52698(8) 0.0247(3) Uani 1 1 d . . . . .
C7 C -0.12638(17) 0.58544(17) 0.59037(8) 0.0274(4) Uani 1 1 d . . . . .
H7 H -0.212617 0.565394 0.604656 0.033 Uiso 1 1 calc R . . . .
C6 C -0.12911(18) 0.67294(17) 0.53333(8) 0.0276(4) Uani 1 1 d . . . . .
H6 H -0.216585 0.711512 0.509470 0.033 Uiso 1 1 calc R . . . .
C22 C 0.93668(18) 0.41672(18) 0.83760(9) 0.0310(4) Uani 1 1 d . . . . .
H22A H 0.959330 0.317869 0.837371 0.037 Uiso 1 1 calc R . . . .
H22B H 0.911680 0.437736 0.882681 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5283(2) 0.01349(18) 0.61060(9) 0.0346(4) Uani 1 1 d . . . . .
H19A H 0.548019 0.027995 0.564380 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.424955 0.010718 0.607261 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.570545 -0.073384 0.629511 0.052 Uiso 1 1 calc GR . . . .
C23 C 1.07245(19) 0.4994(2) 0.83227(9) 0.0367(4) Uani 1 1 d . . . . .
H23A H 1.107166 0.469038 0.791457 0.055 Uiso 1 1 calc GR . . . .
H23B H 1.146539 0.484187 0.874088 0.055 Uiso 1 1 calc GR . . . .
H23C H 1.049180 0.597114 0.827889 0.055 Uiso 1 1 calc GR . . . .
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
C2 O27 H27 109.5 . . ?
C12 O21 H21 109.5 . . ?
C17 O18 C19 115.25(12) . . ?
C5 O26 H26 109.5 . . ?
O21 C12 C11 117.24(13) . . ?
O21 C12 C13 122.17(14) . . ?
C13 C12 C11 120.58(14) . . ?
C12 C11 C1 116.37(13) . . ?
C12 C11 C16 118.30(14) . . ?
C16 C11 C1 125.24(14) . . ?
C10 C1 C11 119.04(13) . . ?
C2 C1 C11 121.51(14) . . ?
C2 C1 C10 119.33(14) . . ?
O20 C17 O18 122.26(14) . . ?
O20 C17 C16 124.03(14) . . ?
O18 C17 C16 113.71(13) . . ?
C11 C16 C17 119.57(13) . . ?
C11 C16 C15 120.24(14) . . ?
C15 C16 C17 120.19(14) . . ?
C4 C9 C10 120.08(14) . . ?
C8 C9 C10 120.08(14) . . ?
C8 C9 C4 119.84(14) . . ?
O25 C10 C1 121.20(14) . . ?
O25 C10 C9 119.47(14) . . ?
C1 C10 C9 119.32(13) . . ?
C15 C14 C13 118.86(14) . . ?
C15 C14 C22 121.83(15) . . ?
C13 C14 C22 119.27(14) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.09(15) . . ?
C14 C15 H15 119.5 . . ?
O27 C2 C1 120.55(14) . . ?
O27 C2 C3 116.69(13) . . ?
C1 C2 C3 122.70(14) . . ?
O26 C5 C4 122.59(15) . . ?
O26 C5 C6 117.71(14) . . ?
C6 C5 C4 119.70(14) . . ?
C9 C4 C3 119.51(14) . . ?
C5 C4 C9 119.70(14) . . ?
C5 C4 C3 120.79(14) . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.96(14) . . ?
C7 C8 H8 120.0 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.89(14) . . ?
C14 C13 H13 119.6 . . ?
O24 C3 C2 118.15(14) . . ?
O24 C3 C4 123.10(14) . . ?
C4 C3 C2 118.73(13) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.06(15) . . ?
C6 C7 H7 119.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.73(14) . . ?
C7 C6 H6 120.1 . . ?
C14 C22 H22A 108.6 . . ?
C14 C22 H22B 108.6 . . ?
C14 C22 C23 114.79(14) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
O20 C17 1.2223(19) . ?
O25 C10 1.2304(18) . ?
O27 H27 0.8200 . ?
O27 C2 1.3391(19) . ?
O21 H21 0.8200 . ?
O21 C12 1.3538(19) . ?
O18 C17 1.3268(19) . ?
O18 C19 1.4474(19) . ?
O24 C3 1.2413(19) . ?
O26 H26 0.8200 . ?
O26 C5 1.3451(19) . ?
C12 C11 1.402(2) . ?
C12 C13 1.399(2) . ?
C11 C1 1.491(2) . ?
C11 C16 1.403(2) . ?
C1 C10 1.465(2) . ?
C1 C2 1.355(2) . ?
C17 C16 1.483(2) . ?
C16 C15 1.403(2) . ?
C9 C10 1.490(2) . ?
C9 C4 1.413(2) . ?
C9 C8 1.382(2) . ?
C14 C15 1.385(2) . ?
C14 C13 1.387(2) . ?
C14 C22 1.514(2) . ?
C15 H15 0.9300 . ?
C2 C3 1.482(2) . ?
C5 C4 1.403(2) . ?
C5 C6 1.402(2) . ?
C4 C3 1.454(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.396(2) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.380(2) . ?
C6 H6 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.524(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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
O20 C17 C16 C11 12.4(2) . . . . ?
O20 C17 C16 C15 -167.57(15) . . . . ?
O27 C2 C3 O24 0.5(2) . . . . ?
O27 C2 C3 C4 -178.16(13) . . . . ?
O21 C12 C11 C1 -4.0(2) . . . . ?
O21 C12 C11 C16 179.35(13) . . . . ?
O21 C12 C13 C14 179.29(14) . . . . ?
O18 C17 C16 C11 -167.78(13) . . . . ?
O18 C17 C16 C15 12.3(2) . . . . ?
O26 C5 C4 C9 179.88(14) . . . . ?
O26 C5 C4 C3 -0.1(2) . . . . ?
O26 C5 C6 C7 179.66(14) . . . . ?
C12 C11 C1 C10 -101.62(17) . . . . ?
C12 C11 C1 C2 74.35(19) . . . . ?
C12 C11 C16 C17 -178.48(13) . . . . ?
C12 C11 C16 C15 1.5(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C11 C1 C10 O25 -9.3(2) . . . . ?
C11 C1 C10 C9 169.47(13) . . . . ?
C11 C1 C2 O27 6.8(2) . . . . ?
C11 C1 C2 C3 -170.54(14) . . . . ?
C11 C16 C15 C14 0.5(2) . . . . ?
C1 C11 C16 C17 5.2(2) . . . . ?
C1 C11 C16 C15 -174.87(14) . . . . ?
C1 C2 C3 O24 177.98(14) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C17 C16 C15 C14 -179.57(14) . . . . ?
C16 C11 C1 C10 74.8(2) . . . . ?
C16 C11 C1 C2 -109.26(18) . . . . ?
C9 C4 C3 O24 178.51(15) . . . . ?
C9 C4 C3 C2 -2.9(2) . . . . ?
C9 C8 C7 C6 1.1(2) . . . . ?
C10 C1 C2 O27 -177.21(13) . . . . ?
C10 C1 C2 C3 5.4(2) . . . . ?
C10 C9 C4 C5 -178.42(13) . . . . ?
C10 C9 C4 C3 1.6(2) . . . . ?
C10 C9 C8 C7 177.75(14) . . . . ?
C15 C14 C13 C12 1.2(2) . . . . ?
C15 C14 C22 C23 120.48(17) . . . . ?
C2 C1 C10 O25 174.60(14) . . . . ?
C2 C1 C10 C9 -6.6(2) . . . . ?
C5 C4 C3 O24 -1.5(2) . . . . ?
C5 C4 C3 C2 177.12(14) . . . . ?
C4 C9 C10 O25 -178.07(14) . . . . ?
C4 C9 C10 C1 3.1(2) . . . . ?
C4 C9 C8 C7 -1.5(2) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C8 C9 C10 O25 2.7(2) . . . . ?
C8 C9 C10 C1 -176.15(14) . . . . ?
C8 C9 C4 C5 0.8(2) . . . . ?
C8 C9 C4 C3 -179.17(14) . . . . ?
C8 C7 C6 C5 0.1(2) . . . . ?
C13 C12 C11 C1 174.55(14) . . . . ?
C13 C12 C11 C16 -2.1(2) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C13 C14 C22 C23 -61.8(2) . . . . ?
C6 C5 C4 C9 0.3(2) . . . . ?
C6 C5 C4 C3 -179.71(14) . . . . ?
C22 C14 C15 C16 175.96(14) . . . . ?
C22 C14 C13 C12 -176.67(14) . . . . ?
C19 O18 C17 O20 2.4(2) . . . . ?
C19 O18 C17 C16 -177.48(13) . . . . ?
