#------------------------------------------------------------------------------
#$Date: 2022-06-02 00:58:02 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130172.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_7130172
loop_
_publ_author_name
'Cao, Jing-Si'
'Zeng, Jing'
'Xiao, Jian'
'Wang, Xiao-Han'
'Wang, Yawen'
'Peng, Yu'
_publ_section_title
;
 Total synthesis of linoxepin facilitated by Ni-catalyzed tandem reductive
 cyclization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02221D
_journal_year                    2022
_chemical_formula_moiety         'C21 H16 O6'
_chemical_formula_sum            'C21 H16 O6'
_chemical_formula_weight         364.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2022-02-20 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.52(17)
_cell_length_b                   8.28(2)
_cell_length_c                   17.87(11)
_cell_measurement_reflns_used    533
_cell_measurement_temperature    293.02(10)
_cell_measurement_theta_max      20.0800
_cell_measurement_theta_min      3.4750
_cell_volume                     1632(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.02(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   22.00   1.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000    0.0000 22

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   83.50   1.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   38.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   91.50   1.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   38.0000  150.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0160254000
_diffrn_orient_matrix_UB_12      -0.0025599000
_diffrn_orient_matrix_UB_13      -0.0363283000
_diffrn_orient_matrix_UB_21      -0.0609387000
_diffrn_orient_matrix_UB_22      0.0073659000
_diffrn_orient_matrix_UB_23      -0.0224708000
_diffrn_orient_matrix_UB_31      0.0058432000
_diffrn_orient_matrix_UB_32      0.0841701000
_diffrn_orient_matrix_UB_33      0.0008776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5663
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0752
_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)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                1262
_reflns_number_total             3177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc02221d2.cif
_cod_data_source_block           xiaoj_1108
_cod_original_cell_volume        1633(26)
_cod_database_code               7130172
_reflns_odcompleteness_completeness 97.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C20(H20A,H20B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_date_sample_data_collection 2017-11-10
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.0451(3) 0.2734(4) 0.6811(2) 0.0794(11) Uani 1 d . . .
O2 O -0.0061(4) 0.0809(4) 0.2050(2) 0.0829(11) Uani 1 d . . .
O3 O 0.1847(4) 0.0500(4) 0.2732(2) 0.0834(12) Uani 1 d . . .
O4 O 0.1723(3) 0.1647(4) 0.59879(19) 0.0668(10) Uani 1 d . . .
O5 O 0.5977(3) 0.2483(4) 0.5258(3) 0.0887(12) Uani 1 d . . .
O6 O 0.5028(3) 0.1019(4) 0.6028(2) 0.0707(10) Uani 1 d . . .
C1 C 0.0665(4) 0.2306(5) 0.5526(3) 0.0554(13) Uani 1 d . . .
C2 C -0.0047(5) 0.2875(5) 0.5998(3) 0.0616(14) Uani 1 d . . .
C3 C -0.1133(5) 0.3513(5) 0.5629(4) 0.0706(16) Uani 1 d . . .
H3 H -0.1610 0.3940 0.5921 0.085 Uiso 1 calc . . R
C4 C -0.1566(5) 0.3544(5) 0.4791(3) 0.0678(15) Uani 1 d . . .
H4 H -0.2333 0.3964 0.4556 0.081 Uiso 1 calc . . R
C5 C -0.0893(4) 0.2976(5) 0.4317(3) 0.0584(13) Uani 1 d . . .
C6 C -0.1392(5) 0.2924(6) 0.3427(3) 0.0767(16) Uani 1 d . . .
H6A H -0.2263 0.2775 0.3290 0.092 Uiso 1 calc . . R
H6B H -0.1241 0.3959 0.3219 0.092 Uiso 1 calc . . R
C7 C -0.0883(5) 0.1669(6) 0.3056(3) 0.0678(14) Uani 1 d . . .
H7 H -0.1185 0.0659 0.3217 0.081 Uiso 1 calc . . R
C8 C -0.1120(5) 0.1508(6) 0.2173(3) 0.0772(16) Uani 1 d . . .
H8A H -0.1818 0.0823 0.1954 0.093 Uiso 1 calc . . R
H8B H -0.1275 0.2559 0.1926 0.093 Uiso 1 calc . . R
C9 C 0.0874(6) 0.0933(6) 0.2737(3) 0.0658(14) Uani 1 d . . .
C10 C 0.0413(5) 0.1580(5) 0.3375(3) 0.0570(12) Uani 1 d . . .
C11 C 0.1024(4) 0.2000(5) 0.4146(3) 0.0525(12) Uani 1 d . . .
C12 C 0.0293(4) 0.2393(5) 0.4688(3) 0.0517(12) Uani 1 d . . .
C13 C -0.0229(6) 0.3316(7) 0.7316(3) 0.096(2) Uani 1 d . . .
H13A H -0.0976 0.2728 0.7215 0.144 Uiso 1 calc . . GR
H13B H -0.0400 0.4444 0.7219 0.144 Uiso 1 calc . . GR
H13C H 0.0236 0.3166 0.7852 0.144 Uiso 1 calc . . GR
C14 C 0.2326(4) 0.2190(5) 0.4409(3) 0.0494(12) Uani 1 d . . .
C15 C 0.2925(5) 0.3087(5) 0.3969(3) 0.0593(13) Uani 1 d . . .
H15 H 0.2480 0.3554 0.3501 0.071 Uiso 1 calc . . R
C16 C 0.4144(5) 0.3284(6) 0.4216(3) 0.0650(14) Uani 1 d . . .
H16 H 0.4544 0.3898 0.3932 0.078 Uiso 1 calc . . R
C17 C 0.4774(4) 0.2531(5) 0.4912(3) 0.0615(14) Uani 1 d . . .
C18 C 0.4196(5) 0.1637(5) 0.5368(3) 0.0564(12) Uani 1 d . . .
C19 C 0.2997(4) 0.1447(5) 0.5132(3) 0.0493(11) Uani 1 d . . .
C20 C 0.2334(4) 0.0558(5) 0.5611(3) 0.0615(13) Uani 1 d . . .
H20A H 0.1749 -0.0169 0.5277 0.074 Uiso 1 calc . . R
H20B H 0.2905 -0.0086 0.6003 0.074 Uiso 1 calc . . R
C21 C 0.6153(5) 0.1655(7) 0.5999(3) 0.0759(16) Uani 1 d . . .
H21A H 0.6737 0.0790 0.6048 0.091 Uiso 1 calc . . R
H21B H 0.6462 0.2404 0.6428 0.091 Uiso 1 calc . . R
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
_geom_angle_publ_flag
C2 O1 C13 119.1(8) . . ?
C9 O2 C8 108.4(9) . . ?
C1 O4 C20 116.2(7) . . ?
C17 O5 C21 106.7(8) . . ?
C18 O6 C21 104.4(9) . . ?
O4 C1 C2 110.0(9) . . ?
O4 C1 C12 126.4(7) . . ?
C2 C1 C12 123.6(8) . . ?
O1 C2 C1 116.9(9) . . ?
C3 C2 O1 125.8(8) . . ?
C3 C2 C1 117.2(9) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(8) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 122.5(8) . . ?
C4 C5 C12 117.5(9) . . ?
C12 C5 C6 120.0(8) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.7(6) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7 104.8 . . ?
C6 C7 C8 124.2(6) . . ?
C8 C7 H7 104.8 . . ?
C10 C7 C6 111.6(7) . . ?
C10 C7 H7 104.8 . . ?
C10 C7 C8 105.0(9) . . ?
O2 C8 C7 106.8(8) . . ?
O2 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O2 C9 C10 110.3(9) . . ?
O3 C9 O2 117.9(9) . . ?
O3 C9 C10 131.7(8) . . ?
C7 C10 C9 106.0(9) . . ?
C11 C10 C7 123.1(8) . . ?
C11 C10 C9 130.9(8) . . ?
C10 C11 C12 118.4(9) . . ?
C10 C11 C14 121.8(8) . . ?
C14 C11 C12 119.5(9) . . ?
C1 C12 C11 127.7(8) . . ?
C5 C12 C1 117.6(8) . . ?
C5 C12 C11 114.7(9) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 120.6(8) . . ?
C15 C14 C19 120.5(9) . . ?
C19 C14 C11 119.0(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.5(8) . . ?
C17 C16 H16 121.3 . . ?
O5 C17 C16 128.7(7) . . ?
O5 C17 C18 108.5(9) . . ?
C16 C17 C18 122.8(9) . . ?
O6 C18 C17 111.2(9) . . ?
C19 C18 O6 128.7(7) . . ?
C19 C18 C17 120.0(8) . . ?
C14 C19 C20 119.6(9) . . ?
C18 C19 C14 118.3(8) . . ?
C18 C19 C20 122.0(8) . . ?
O4 C20 C19 111.2(6) . . ?
O4 C20 H20A 109.4 . . ?
O4 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O5 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
O6 C21 O5 108.7(8) . . ?
O6 C21 H21A 109.9 . . ?
O6 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
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
O1 C2 1.404(13) . ?
O1 C13 1.440(13) . ?
O2 C8 1.424(17) . ?
O2 C9 1.384(17) . ?
O3 C9 1.181(17) . ?
O4 C1 1.373(17) . ?
O4 C20 1.427(10) . ?
O5 C17 1.35(2) . ?
O5 C21 1.453(10) . ?
O6 C18 1.386(14) . ?
O6 C21 1.414(18) . ?
C1 C2 1.416(13) . ?
C1 C12 1.435(12) . ?
C2 C3 1.343(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.435(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(13) . ?
C5 C6 1.526(14) . ?
C5 C12 1.421(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.445(9) . ?
C7 H7 0.9800 . ?
C7 C8 1.527(12) . ?
C7 C10 1.44(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.488(11) . ?
C10 C11 1.399(13) . ?
C11 C12 1.491(14) . ?
C11 C14 1.45(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.400(11) . ?
C14 C19 1.437(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(12) . ?
C17 C18 1.403(11) . ?
C18 C19 1.33(2) . ?
C19 C20 1.496(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
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
O1 C2 C3 C4 -177.9(4) . . . . ?
O2 C9 C10 C7 6.3(5) . . . . ?
O2 C9 C10 C11 -175.6(4) . . . . ?
O3 C9 C10 C7 -171.6(6) . . . . ?
O3 C9 C10 C11 6.4(9) . . . . ?
O4 C1 C2 O1 2.5(5) . . . . ?
O4 C1 C2 C3 -178.0(4) . . . . ?
O4 C1 C12 C5 173.7(4) . . . . ?
O4 C1 C12 C11 -8.8(7) . . . . ?
O5 C17 C18 O6 1.1(5) . . . . ?
O5 C17 C18 C19 -177.3(4) . . . . ?
O6 C18 C19 C14 -178.7(4) . . . . ?
O6 C18 C19 C20 4.2(7) . . . . ?
C1 O4 C20 C19 77.0(8) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C2 C1 C12 C5 -4.8(6) . . . . ?
C2 C1 C12 C11 172.7(4) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C3 C4 C5 C6 176.3(4) . . . . ?
C3 C4 C5 C12 -2.2(7) . . . . ?
C4 C5 C6 C7 -151.4(5) . . . . ?
C4 C5 C12 C1 5.3(6) . . . . ?
C4 C5 C12 C11 -172.5(4) . . . . ?
C5 C6 C7 C8 -172.0(5) . . . . ?
C5 C6 C7 C10 -44.8(8) . . . . ?
C6 C5 C12 C1 -173.3(4) . . . . ?
C6 C5 C12 C11 9.0(6) . . . . ?
C6 C7 C8 O2 149.1(5) . . . . ?
C6 C7 C10 C9 -152.1(4) . . . . ?
C6 C7 C10 C11 29.6(7) . . . . ?
C7 C10 C11 C12 6.7(7) . . . . ?
C7 C10 C11 C14 -168.2(5) . . . . ?
C8 O2 C9 O3 -175.6(5) . . . . ?
C8 O2 C9 C10 6.1(5) . . . . ?
C8 C7 C10 C9 -15.1(5) . . . . ?
C8 C7 C10 C11 166.6(4) . . . . ?
C9 O2 C8 C7 -15.5(5) . . . . ?
C9 C10 C11 C12 -171.1(4) . . . . ?
C9 C10 C11 C14 14.0(8) . . . . ?
C10 C7 C8 O2 19.2(6) . . . . ?
C10 C11 C12 C1 156.5(5) . . . . ?
C10 C11 C12 C5 -26.0(6) . . . . ?
C10 C11 C14 C15 46.9(7) . . . . ?
C10 C11 C14 C19 -133.3(5) . . . . ?
C11 C14 C15 C16 179.3(4) . . . . ?
C11 C14 C19 C18 -179.8(4) . . . . ?
C11 C14 C19 C20 -2.6(6) . . . . ?
C12 C1 C2 O1 -178.8(4) . . . . ?
C12 C1 C2 C3 0.7(7) . . . . ?
C12 C5 C6 C7 27.0(7) . . . . ?
C12 C11 C14 C15 -127.9(5) . . . . ?
C12 C11 C14 C19 51.9(6) . . . . ?
C13 O1 C2 C1 179.1(4) . . . . ?
C13 O1 C2 C3 -0.3(7) . . . . ?
C14 C11 C12 C1 -28.5(7) . . . . ?
C14 C11 C12 C5 149.0(5) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C14 C19 C20 O4 -73.0(7) . . . . ?
C15 C14 C19 C18 0.0(6) . . . . ?
C15 C14 C19 C20 177.2(4) . . . . ?
C15 C16 C17 O5 176.7(5) . . . . ?
C15 C16 C17 C18 -2.0(7) . . . . ?
C16 C17 C18 O6 -180.0(4) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C17 O5 C21 O6 8.2(5) . . . . ?
C17 C18 C19 C14 -0.5(6) . . . . ?
C17 C18 C19 C20 -177.6(4) . . . . ?
C18 O6 C21 O5 -7.3(5) . . . . ?
C18 C19 C20 O4 104.1(6) . . . . ?
C19 C14 C15 C16 -0.5(6) . . . . ?
C20 O4 C1 C2 159.5(4) . . . . ?
C20 O4 C1 C12 -19.1(6) . . . . ?
C21 O5 C17 C16 175.6(5) . . . . ?
C21 O5 C17 C18 -5.6(5) . . . . ?
C21 O6 C18 C17 3.9(5) . . . . ?
C21 O6 C18 C19 -177.7(5) . . . . ?
