#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:40:40 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/90/7159058.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_7159058
loop_
_publ_author_name
'Zhang, Mengchu'
'Yu, Sifan'
'Hua, Ruyu'
'Zhang, Dan'
'Qiu, Huang'
'Hu, Wenhao'
_publ_section_title
;
 Copper-catalyzed multicomponent assembly of γ-butenolides
 via the interception of carbonyl ylides with iminium ions.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              783
_journal_page_last               788
_journal_paper_doi               10.1039/d2ob02075k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C27 H20 O3'
_chemical_formula_sum            'C27 H20 O3'
_chemical_formula_weight         392.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.115(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3680(5)
_cell_length_b                   13.3744(3)
_cell_length_c                   12.7991(3)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8920
_cell_measurement_theta_min      3.7780
_cell_volume                     3984.21(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  -5.00   0.50    0.10    --  -46.62  27.00 -66.00   54
  2  ω   -121.00 -32.00   0.50    0.10    --  -46.62 -27.00 130.00  178
  3  ω     58.00  88.00   0.50    0.10    --   46.62  27.00 -66.00   60
  4  ω    -18.00  60.00   0.50    0.10    --   46.62 -27.00 130.00  156
  5  ω   -174.00 -87.00   0.50    0.50    -- -100.00 -27.00 130.00  174
  6  ω   -106.00 -25.00   0.50    0.50    -- -100.00  27.00 -66.00  162
  7  ω     52.00  77.00   0.50    0.50    --  107.00 -27.00 130.00   50
  8  ω    101.00 134.00   0.50    0.50    --  107.00  27.00 -66.00   66
  9  ω    -14.00  27.00   0.50    0.10    --  -46.62  38.00 -60.00   82
 10  ω     33.00  95.00   0.50    0.10    --   46.62-125.00   0.00  124
 11  ω    -88.00 -30.00   0.50    0.50    -- -100.00  77.00 120.00  116
 12  ω   -122.00 -92.00   0.50    0.50    -- -100.00  77.00 120.00   60
 13  ω     34.00  89.00   0.50    0.50    --  107.00 -94.00 -60.00  110
 14  ω     37.00 123.00   0.50    0.50    --  107.00 -30.00 -60.00  172
 15  ω     94.00 175.00   0.50    0.50    --  107.00  61.00-120.00  162
 16  ω     32.00 123.00   0.50    0.50    --  107.00 -15.00 -90.00  182
 17  ω     73.00 103.00   0.50    0.50    --  107.00 -94.00 -30.00   60
 18  ω     83.00 108.00   0.50    0.50    --  107.00 -94.00-150.00   50
 19  ω     44.00 104.00   0.50    0.50    --  107.00 -94.00  90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0214765000
_diffrn_orient_matrix_UB_12      -0.0344831000
_diffrn_orient_matrix_UB_13      0.1044966000
_diffrn_orient_matrix_UB_21      -0.0597188000
_diffrn_orient_matrix_UB_22      -0.0214343000
_diffrn_orient_matrix_UB_23      -0.0565252000
_diffrn_orient_matrix_UB_31      0.0187686000
_diffrn_orient_matrix_UB_32      -0.1078042000
_diffrn_orient_matrix_UB_33      -0.0221852000
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.816
_diffrn_reflns_theta_min         3.798
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0452
_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)+(0.0567P)²+1.4726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3074
_reflns_number_total             4057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02075k2.cif
_cod_data_source_block           zhangmch_201103
_cod_depositor_comments
'Adding full bibliography for 7159057--7159059.cif.'
_cod_database_code               7159058
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.930
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C6(H6), C2(H2), C16(H16), C5(H5), C14(H14), C18(H18), C24(H24),
 C17(H17), C3(H3), C15(H15), C20(H20), C4(H4), C23(H23), C21(H21), C22(H22)
;
_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 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
O29 O 0.64553(5) 0.45471(9) 0.69619(10) 0.0315(3) Uani 1 1 d . . . . .
O30 O 0.69434(5) 0.31177(9) 0.69233(11) 0.0371(3) Uani 1 1 d . . . . .
O12 O 0.60182(6) 0.67200(10) 0.42215(10) 0.0383(3) Uani 1 1 d . . . . .
C27 C 0.58963(7) 0.31409(12) 0.65887(13) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.66835(7) 0.78903(12) 0.50039(14) 0.0288(4) Uani 1 1 d . . . . .
C26 C 0.55378(7) 0.39220(13) 0.66011(13) 0.0280(4) Uani 1 1 d . . . . .
H26 H 0.514019 0.388089 0.647842 0.034 Uiso 1 1 calc R U . . .
C19 C 0.57646(7) 0.20779(13) 0.63977(13) 0.0285(4) Uani 1 1 d . . . . .
C11 C 0.47473(7) 0.64544(12) 0.60372(14) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.57827(7) 0.56440(12) 0.59546(14) 0.0288(4) Uani 1 1 d . . . . .
H9 H 0.581080 0.530139 0.528431 0.035 Uiso 1 1 calc R U . . .
C28 C 0.64851(7) 0.35371(13) 0.68386(14) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.70578(7) 0.81729(13) 0.58655(14) 0.0300(4) Uani 1 1 d . . . . .
H6 H 0.705800 0.782403 0.649405 0.036 Uiso 1 1 calc R U . . .
C13 C 0.42239(7) 0.69958(13) 0.61450(13) 0.0291(4) Uani 1 1 d . . . . .
C2 C 0.66901(7) 0.84226(13) 0.40647(14) 0.0311(4) Uani 1 1 d . . . . .
H2 H 0.644129 0.824236 0.348774 0.037 Uiso 1 1 calc R U . . .
C8 C 0.62384(7) 0.64797(13) 0.60579(14) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.613735 0.695918 0.657958 0.036 Uiso 1 1 calc R U . . .
H8B H 0.660818 0.619297 0.629814 0.036 Uiso 1 1 calc R U . . .
C16 C 0.32308(8) 0.81020(14) 0.63422(15) 0.0345(4) Uani 1 1 d . . . . .
H16 H 0.289897 0.847322 0.640347 0.041 Uiso 1 1 calc R U . . .
C10 C 0.52040(7) 0.60664(12) 0.59549(14) 0.0297(4) Uani 1 1 d . . . . .
C7 C 0.62865(7) 0.70138(13) 0.50269(14) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.74295(7) 0.89739(13) 0.57849(15) 0.0338(4) Uani 1 1 d . . . . .
H5 H 0.767792 0.916010 0.636006 0.041 Uiso 1 1 calc R U . . .
C14 C 0.36849(7) 0.65522(13) 0.59518(14) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.365645 0.588296 0.575675 0.038 Uiso 1 1 calc R U . . .
C25 C 0.58632(7) 0.48660(13) 0.68382(14) 0.0292(4) Uani 1 1 d . . . . .
H25 H 0.575441 0.515454 0.749599 0.035 Uiso 1 1 calc R U . . .
C18 C 0.42586(7) 0.79983(13) 0.64515(14) 0.0323(4) Uani 1 1 d . . . . .
H18 H 0.461605 0.829833 0.659427 0.039 Uiso 1 1 calc R U . . .
C24 C 0.61980(8) 0.13722(13) 0.63022(14) 0.0325(4) Uani 1 1 d . . . . .
H24 H 0.657949 0.157736 0.633717 0.039 Uiso 1 1 calc R U . . .
C17 C 0.37643(8) 0.85459(14) 0.65436(15) 0.0349(4) Uani 1 1 d . . . . .
H17 H 0.379007 0.921462 0.674137 0.042 Uiso 1 1 calc R U . . .
C3 C 0.70635(8) 0.92142(13) 0.39883(15) 0.0338(4) Uani 1 1 d . . . . .
H3 H 0.706883 0.955905 0.335833 0.041 Uiso 1 1 calc R U . . .
C15 C 0.31906(8) 0.71076(14) 0.60500(15) 0.0351(4) Uani 1 1 d . . . . .
H15 H 0.283169 0.681000 0.591898 0.042 Uiso 1 1 calc R U . . .
C20 C 0.51934(8) 0.17505(14) 0.63192(15) 0.0346(4) Uani 1 1 d . . . . .
H20 H 0.489849 0.221228 0.635846 0.041 Uiso 1 1 calc R U . . .
C4 C 0.74314(8) 0.94964(13) 0.48509(16) 0.0354(4) Uani 1 1 d . . . . .
H4 H 0.767873 1.003572 0.480101 0.042 Uiso 1 1 calc R U . . .
C23 C 0.60646(9) 0.03710(14) 0.61561(15) 0.0384(4) Uani 1 1 d . . . . .
H23 H 0.635590 -0.009177 0.608717 0.046 Uiso 1 1 calc R U . . .
C21 C 0.50634(9) 0.07510(15) 0.61843(16) 0.0412(4) Uani 1 1 d . . . . .
H21 H 0.468260 0.054096 0.614156 0.049 Uiso 1 1 calc R U . . .
C22 C 0.55000(9) 0.00576(14) 0.61123(16) 0.0417(5) Uani 1 1 d . . . . .
H22 H 0.541233 -0.061805 0.603456 0.050 Uiso 1 1 calc R 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
C28 O29 C25 109.80(12) . . ?
C26 C27 C19 129.34(15) . . ?
C26 C27 C28 106.74(15) . . ?
C19 C27 C28 123.91(14) . . ?
C6 C1 C2 119.13(16) . . ?
C6 C1 C7 122.81(16) . . ?
C2 C1 C7 118.03(15) . . ?
C27 C26 H26 124.6 . . ?
C27 C26 C25 110.77(14) . . ?
C25 C26 H26 124.6 . . ?
C24 C19 C27 121.67(15) . . ?
C24 C19 C20 118.44(16) . . ?
C20 C19 C27 119.89(15) . . ?
C10 C11 C13 175.36(18) . . ?
C8 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C10 C9 C8 110.55(14) . . ?
C10 C9 C25 108.26(14) . . ?
C25 C9 H9 108.3 . . ?
C25 C9 C8 112.94(14) . . ?
O29 C28 C27 108.86(13) . . ?
O30 C28 O29 120.35(15) . . ?
O30 C28 C27 130.79(16) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.11(17) . . ?
C5 C6 H6 119.9 . . ?
C14 C13 C11 122.08(16) . . ?
C14 C13 C18 119.14(15) . . ?
C18 C13 C11 118.77(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.44(17) . . ?
C3 C2 H2 119.8 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 C9 111.83(14) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.09(16) . . ?
C11 C10 C9 174.13(18) . . ?
O12 C7 C1 120.48(16) . . ?
O12 C7 C8 120.74(16) . . ?
C1 C7 C8 118.75(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.23(17) . . ?
C4 C5 H5 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.13(17) . . ?
C15 C14 H14 119.9 . . ?
O29 C25 C26 103.80(13) . . ?
O29 C25 C9 109.53(13) . . ?
O29 C25 H25 110.0 . . ?
C26 C25 C9 113.39(14) . . ?
C26 C25 H25 110.0 . . ?
C9 C25 H25 110.0 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.30(16) . . ?
C17 C18 H18 119.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.60(17) . . ?
C23 C24 H24 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.18(17) . . ?
C18 C17 H17 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.14(17) . . ?
C4 C3 H3 119.9 . . ?
C16 C15 C14 120.14(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.69(17) . . ?
C21 C20 H20 119.7 . . ?
C5 C4 C3 119.95(17) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.14(18) . . ?
C22 C23 H23 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.08(18) . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.00(18) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
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
O29 C28 1.362(2) . ?
O29 C25 1.4431(19) . ?
O30 C28 1.205(2) . ?
O12 C7 1.223(2) . ?
C27 C26 1.340(2) . ?
C27 C19 1.470(2) . ?
C27 C28 1.483(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.398(3) . ?
C1 C7 1.497(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.491(2) . ?
C19 C24 1.398(2) . ?
C19 C20 1.400(2) . ?
C11 C13 1.439(2) . ?
C11 C10 1.200(2) . ?
C9 H9 0.9800 . ?
C9 C8 1.541(2) . ?
C9 C10 1.466(2) . ?
C9 C25 1.536(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.389(3) . ?
C13 C14 1.394(2) . ?
C13 C18 1.397(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.513(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C16 C15 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C25 H25 0.9800 . ?
C18 H18 0.9300 . ?
C18 C17 1.382(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.384(3) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.381(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C26 C25 O29 0.09(19) . . . . ?
C27 C26 C25 C9 118.87(16) . . . . ?
C27 C19 C24 C23 177.92(16) . . . . ?
C27 C19 C20 C21 -177.26(17) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C26 C27 C19 C24 172.97(18) . . . . ?
C26 C27 C19 C20 -7.8(3) . . . . ?
C26 C27 C28 O29 -1.67(19) . . . . ?
C26 C27 C28 O30 179.42(19) . . . . ?
C19 C27 C26 C25 179.53(16) . . . . ?
C19 C27 C28 O29 179.62(15) . . . . ?
C19 C27 C28 O30 0.7(3) . . . . ?
C19 C24 C23 C22 -0.6(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C11 C13 C14 C15 -179.01(17) . . . . ?
C11 C13 C18 C17 178.78(17) . . . . ?
C9 C8 C7 O12 -5.8(2) . . . . ?
C9 C8 C7 C1 176.18(14) . . . . ?
C28 O29 C25 C26 -1.17(18) . . . . ?
C28 O29 C25 C9 -122.56(15) . . . . ?
C28 C27 C26 C25 0.91(19) . . . . ?
C28 C27 C19 C24 -8.6(3) . . . . ?
C28 C27 C19 C20 170.65(16) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 C7 O12 -171.02(16) . . . . ?
C6 C1 C7 C8 7.0(2) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C18 C17 C16 0.6(3) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
C2 C1 C7 O12 6.8(2) . . . . ?
C2 C1 C7 C8 -175.16(15) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C8 C9 C25 O29 -48.62(19) . . . . ?
C8 C9 C25 C26 -164.04(14) . . . . ?
C10 C9 C8 C7 -78.59(18) . . . . ?
C10 C9 C25 O29 -171.37(13) . . . . ?
C10 C9 C25 C26 73.21(18) . . . . ?
C7 C1 C6 C5 177.88(16) . . . . ?
C7 C1 C2 C3 -177.56(15) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C25 O29 C28 O30 -179.20(16) . . . . ?
C25 O29 C28 C27 1.75(18) . . . . ?
C25 C9 C8 C7 159.94(14) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C24 C19 C20 C21 2.0(3) . . . . ?
C24 C23 C22 C21 1.9(3) . . . . ?
C17 C16 C15 C14 -0.4(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C20 C19 C24 C23 -1.4(3) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
