#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:32:10 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128564.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_7128564
loop_
_publ_author_name
'Zhang, Jingran'
'Jalil, Ayesha'
'He, Jiaxin'
'Yu, Zhenyang'
'Cheng, Yifu'
'Li, Guangchen'
'Du, Yunfei'
'Zhao, Kang'
_publ_section_title
;
 Lactonization with concomitant 1,2-aryl migration and alkoxylation
 mediated by dialkoxyphenyl iodides generated in situ.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7426
_journal_page_last               7429
_journal_paper_doi               10.1039/d1cc03110d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C16 H14 O3'
_chemical_formula_sum            'C16 H14 O3'
_chemical_formula_weight         254.27
_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             2020-05-21
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_audit_update_record
;
2021-02-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.74290(10)
_cell_length_b                   10.55120(10)
_cell_length_c                   14.69710(10)
_cell_measurement_reflns_used    28149
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      72.6730
_cell_measurement_theta_min      4.9180
_cell_volume                     2592.19(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (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      99.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -32.00   0.50    0.05    --  -35.99 149.00-165.00  162
  2  ω   -111.00 -64.00   0.50    0.05    --  -35.99-149.00 147.00   94
  3  ω    -98.00 -19.00   0.50    0.05    --  -35.99 123.00  31.00  158
  4  ω     58.00 111.00   0.50    0.05    --   35.99 149.00-165.00  106
  5  ω     13.00  98.00   0.50    0.05    --   35.99-123.00 -49.00  170
  6  ω     26.00 113.00   0.50    0.05    --   35.99-149.00 147.00  174
  7  ω   -171.00 -63.00   0.50    0.20    -- -100.00-149.00 147.00  216
  8  ω   -177.00 -80.00   0.50    0.20    -- -100.00-123.00 -49.00  194
  9  ω   -134.00 -32.00   0.50    0.20    -- -100.00 149.00-165.00  204
 10  ω   -115.00 -19.00   0.50    0.20    -- -100.00 123.00  31.00  192
 11  ω     75.00 178.00   0.50    0.20    --  108.37 123.00  31.00  206
 12  ω     28.00 115.00   0.50    0.20    --  108.37-123.00 -49.00  174
 13  ω     33.00 133.00   0.50    0.20    --  108.37-149.00 147.00  200
 14  ω      6.00 113.00   0.50    0.05    --   35.99  57.00-180.00  214
 15  ω      6.00 113.00   0.50    0.05    --   35.99  57.00   0.00  214
 16  ω    -48.00  75.00   0.50    0.05    --   35.99 -37.00-180.00  246
 17  ω      6.00 113.00   0.50    0.05    --   35.99  57.00 120.00  214
 18  ω   -177.00 -86.00   0.50    0.20    -- -100.00-111.00-150.00  182
 19  ω   -177.00 -84.00   0.50    0.20    -- -100.00 -94.00-120.00  186
 20  ω   -111.00 -17.00   0.50    0.20    -- -100.00 111.00-150.00  188
 21  ω   -177.00 -84.00   0.50    0.20    -- -100.00 -94.00-180.00  186
 22  ω   -132.00 -24.00   0.50    0.20    -- -100.00  61.00-120.00  216
 23  ω   -177.00 -84.00   0.50    0.20    -- -100.00 -94.00  60.00  186
 24  ω     81.00 178.00   0.50    0.20    --  108.37 111.00 -30.00  194
 25  ω     77.00 178.00   0.50    0.20    --  108.37  61.00 -60.00  202
 26  ω     74.00 178.00   0.50    0.20    --  108.37  45.00-120.00  208
 27  ω     81.00 178.00   0.50    0.20    --  108.37 111.00-180.00  194
 28  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00  30.00  170
 29  ω     26.00 112.00   0.50    0.20    --  108.37-111.00 150.00  172
 30  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00  60.00  170
 31  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00 150.00  170
 32  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00 -90.00  170
 33  ω     27.00 143.00   0.50    0.20    --  108.37 -45.00 -90.00  232
 34  ω   -115.00   2.00   0.50    0.05    --  -35.99 -77.00 -30.00  234
 35  ω     39.00 124.00   0.50    0.05    --   35.99 179.00  90.00  170
 36  ω      6.00 113.00   0.50    0.05    --   35.99  57.00  30.00  214
 37  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00-150.00  234
 38  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00 -60.00  234
 39  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00 150.00  234
 40  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00  30.00  234
 41  ω      6.00 113.00   0.50    0.05    --   35.99  57.00 -90.00  214
 42  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00-150.00  230
 43  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00-150.00  216
 44  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00   0.00  216
 45  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 -90.00  230
 46  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00-120.00  216
 47  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 -30.00  230
 48  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00  60.00  230
 49  ω   -177.00 -65.00   0.50    0.20    -- -100.00 -45.00 150.00  224
 50  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00-120.00  230
 51  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00   0.00  230
 52  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 -60.00  230
 53  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 120.00  230
 54  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00-180.00  230
 55  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00 -30.00  216
 56  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00  30.00  230
 57  ω   -177.00 -51.00   0.50    0.20    -- -100.00 -30.00  60.00  252
 58  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00 -60.00  216
 59  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00  30.00  216
 60  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00  90.00  230
 61  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00  90.00  216
 62  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00 150.00  216
 63  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00  60.00  216
 64  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 150.00  230
 65  ω     70.00 178.00   0.50    0.20    --  108.37  77.00 120.00  216
 66  ω   -125.00 -45.00   0.50    0.05    --  -35.99-179.00-150.00  160
 67  ω   -125.00 -45.00   0.50    0.05    --  -35.99-179.00   0.00  160
 68  ω      6.00 113.00   0.50    0.05    --   35.99  57.00  90.00  214
 69  ω     -3.00 120.00   0.50    0.05    --   35.99  37.00 -30.00  246
 70  ω      6.00 113.00   0.50    0.05    --   35.99  57.00-150.00  214
 71  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00 -30.00  234
 72  ω     -3.00 120.00   0.50    0.05    --   35.99  37.00 -90.00  246
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133314000
_diffrn_orient_matrix_UB_12      0.1437250000
_diffrn_orient_matrix_UB_13      0.0098106000
_diffrn_orient_matrix_UB_21      -0.0907009000
_diffrn_orient_matrix_UB_22      -0.0224316000
_diffrn_orient_matrix_UB_23      0.0033478000
_diffrn_orient_matrix_UB_31      0.0095053000
_diffrn_orient_matrix_UB_32      -0.0127261000
_diffrn_orient_matrix_UB_33      0.1044669000
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.903
_diffrn_reflns_theta_min         4.957
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0341
_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)+(0.0403P)²+1.9252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2455
_reflns_number_total             2550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03110d2.cif
_cod_data_source_block           034360_jiali3_100k_b
_cod_depositor_comments          'Adding full bibliography for 7128564.cif.'
_cod_database_code               7128564
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Ian '
_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   0.958
_shelx_estimated_absorpt_t_min   0.899
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_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 1.913
_oxdiff_exptl_absorpt_empirical_full_min 0.808
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
O2 O 0.33544(4) 0.39049(7) 0.53289(5) 0.01906(18) Uani 1 1 d . . . . .
O1 O 0.42532(4) 0.35348(7) 0.65690(5) 0.02104(18) Uani 1 1 d . . . . .
O3 O 0.31219(5) 0.49335(8) 0.40043(5) 0.0283(2) Uani 1 1 d . . . . .
C1 C 0.20936(6) 0.43079(9) 0.66540(7) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.18517(6) 0.53452(10) 0.71588(7) 0.0169(2) Uani 1 1 d . . . . .
H2 H 0.220520 0.570139 0.759802 0.020 Uiso 1 1 calc R U . . .
C3 C 0.10895(6) 0.58526(10) 0.70137(7) 0.0191(2) Uani 1 1 d . . . . .
H3 H 0.093499 0.654363 0.735494 0.023 Uiso 1 1 calc R U . . .
C4 C 0.05587(6) 0.53269(11) 0.63585(7) 0.0212(2) Uani 1 1 d . . . . .
H4 H 0.004596 0.565811 0.626446 0.025 Uiso 1 1 calc R U . . .
C5 C 0.07971(7) 0.43033(11) 0.58438(7) 0.0229(2) Uani 1 1 d . . . . .
H5 H 0.044376 0.395390 0.540155 0.028 Uiso 1 1 calc R U . . .
C6 C 0.15606(6) 0.37997(10) 0.59868(7) 0.0205(2) Uani 1 1 d . . . . .
H6 H 0.171733 0.311986 0.563574 0.025 Uiso 1 1 calc R U . . .
C7 C 0.29009(6) 0.37061(10) 0.68601(7) 0.0179(2) Uani 1 1 d . . . . .
H7A H 0.285192 0.279880 0.676609 0.021 Uiso 1 1 calc R U . . .
H7B H 0.305632 0.384415 0.749826 0.021 Uiso 1 1 calc R U . . .
C8 C 0.35645(6) 0.42035(10) 0.62861(7) 0.0161(2) Uani 1 1 d . . . . .
C9 C 0.49561(6) 0.38483(11) 0.61054(8) 0.0255(3) Uani 1 1 d . . . . .
H9A H 0.488063 0.361524 0.547498 0.038 Uiso 1 1 calc R U . . .
H9B H 0.540612 0.339641 0.637828 0.038 Uiso 1 1 calc R U . . .
H9C H 0.505296 0.474332 0.615202 0.038 Uiso 1 1 calc R U . . .
C10 C 0.32891(6) 0.49778(10) 0.48109(7) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.36584(6) 0.56268(9) 0.62764(7) 0.0151(2) Uani 1 1 d . . . . .
C12 C 0.34734(6) 0.60726(10) 0.54084(7) 0.0163(2) Uani 1 1 d . . . . .
C13 C 0.34967(6) 0.73595(10) 0.51995(7) 0.0205(2) Uani 1 1 d . . . . .
H13 H 0.336081 0.765506 0.461494 0.025 Uiso 1 1 calc R U . . .
C14 C 0.37308(6) 0.81788(10) 0.59000(8) 0.0232(2) Uani 1 1 d . . . . .
H14 H 0.375176 0.904474 0.578573 0.028 Uiso 1 1 calc R U . . .
C15 C 0.39357(6) 0.77285(10) 0.67741(8) 0.0225(2) Uani 1 1 d . . . . .
H15 H 0.410333 0.829786 0.722875 0.027 Uiso 1 1 calc R U . . .
C16 C 0.38942(6) 0.64439(10) 0.69795(7) 0.0189(2) Uani 1 1 d . . . . .
H16 H 0.401970 0.614520 0.756552 0.023 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
C10 O2 C8 111.38(8) . . ?
C8 O1 C9 115.42(8) . . ?
C2 C1 C7 120.47(9) . . ?
C6 C1 C2 118.82(10) . . ?
C6 C1 C7 120.64(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.82(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.93(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.71(10) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.33(10) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.38(10) . . ?
C5 C6 H6 119.8 . . ?
C1 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
C1 C7 C8 114.61(8) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
O2 C8 C7 108.32(8) . . ?
O2 C8 C11 102.96(8) . . ?
O1 C8 O2 109.08(8) . . ?
O1 C8 C7 106.07(8) . . ?
O1 C8 C11 114.90(8) . . ?
C11 C8 C7 115.27(8) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C12 108.08(9) . . ?
O3 C10 O2 121.60(10) . . ?
O3 C10 C12 130.30(10) . . ?
C12 C11 C8 109.27(9) . . ?
C12 C11 C16 121.16(10) . . ?
C16 C11 C8 129.57(9) . . ?
C11 C12 C10 108.22(9) . . ?
C11 C12 C13 121.93(10) . . ?
C13 C12 C10 129.83(10) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 117.07(10) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.14(10) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.28(10) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.39(10) . . ?
C11 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
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
O2 C8 1.4651(12) . ?
O2 C10 1.3651(13) . ?
O1 C8 1.3949(12) . ?
O1 C9 1.4317(13) . ?
O3 C10 1.2034(14) . ?
C1 C2 1.3951(14) . ?
C1 C6 1.3950(15) . ?
C1 C7 1.5086(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.3892(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.3884(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.3899(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3894(16) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5256(14) . ?
C8 C11 1.5101(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.4731(15) . ?
C11 C12 1.3784(14) . ?
C11 C16 1.3858(15) . ?
C12 C13 1.3932(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.3839(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3943(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3912(16) . ?
C16 H16 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
O2 C8 C11 C12 3.09(10) . . . . ?
O2 C8 C11 C16 -176.37(9) . . . . ?
O2 C10 C12 C11 0.89(11) . . . . ?
O2 C10 C12 C13 179.15(10) . . . . ?
O1 C8 C11 C12 121.55(9) . . . . ?
O1 C8 C11 C16 -57.91(14) . . . . ?
O3 C10 C12 C11 -177.62(11) . . . . ?
O3 C10 C12 C13 0.65(19) . . . . ?
C1 C2 C3 C4 -0.07(15) . . . . ?
C1 C7 C8 O2 -62.63(11) . . . . ?
C1 C7 C8 O1 -179.60(8) . . . . ?
C1 C7 C8 C11 52.05(12) . . . . ?
C2 C1 C6 C5 -1.39(15) . . . . ?
C2 C1 C7 C8 -94.05(11) . . . . ?
C2 C3 C4 C5 -0.74(16) . . . . ?
C3 C4 C5 C6 0.48(16) . . . . ?
C4 C5 C6 C1 0.60(16) . . . . ?
C6 C1 C2 C3 1.13(15) . . . . ?
C6 C1 C7 C8 89.14(12) . . . . ?
C7 C1 C2 C3 -175.74(9) . . . . ?
C7 C1 C6 C5 175.48(9) . . . . ?
C7 C8 C11 C12 -114.63(10) . . . . ?
C7 C8 C11 C16 65.91(14) . . . . ?
C8 O2 C10 O3 179.85(9) . . . . ?
C8 O2 C10 C12 1.18(11) . . . . ?
C8 C11 C12 C10 -2.52(11) . . . . ?
C8 C11 C12 C13 179.05(9) . . . . ?
C8 C11 C16 C15 179.46(10) . . . . ?
C9 O1 C8 O2 62.92(11) . . . . ?
C9 O1 C8 C7 179.39(9) . . . . ?
C9 O1 C8 C11 -52.05(12) . . . . ?
C10 O2 C8 O1 -125.03(9) . . . . ?
C10 O2 C8 C7 119.94(9) . . . . ?
C10 O2 C8 C11 -2.57(10) . . . . ?
C10 C12 C13 C14 -176.76(10) . . . . ?
C11 C12 C13 C14 1.30(15) . . . . ?
C12 C11 C16 C15 0.06(15) . . . . ?
C12 C13 C14 C15 0.18(15) . . . . ?
C13 C14 C15 C16 -1.55(16) . . . . ?
C14 C15 C16 C11 1.40(15) . . . . ?
C16 C11 C12 C10 176.99(9) . . . . ?
C16 C11 C12 C13 -1.44(15) . . . . ?
