#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:34:51 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128552.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_7128552
loop_
_publ_author_name
'Xi, Jinhu'
'Wu, Xinjie'
'Huang, Mengmeng'
'Kim, Jung Keun'
'Zhang, Jianye'
'Li, Yabo'
'Wu, Yangjie'
_publ_section_title
;
 A visible-light-induced photocatalyst-free approach for C-3 dicarbonyl
 coumarin production.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7308
_journal_page_last               7311
_journal_paper_doi               10.1039/d1cc02399c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C25 H18 O4'
_chemical_formula_sum            'C25 H18 O4'
_chemical_formula_weight         382.39
_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     direct
_audit_creation_date             2019-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-31 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.995(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5609(6)
_cell_length_b                   9.3002(4)
_cell_length_c                   14.7714(7)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6180
_cell_measurement_theta_min      5.6300
_cell_volume                     1992.74(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -15.00   1.00    1.00    --  -33.50 -57.00 -90.00   87
  2  ω    -57.00 -32.00   1.00    1.00    --  -33.50 178.00 -30.00   25
  3  ω     -3.00  71.00   1.00    1.00    --   36.47 -99.00 120.00   74
  4  ω     33.00  59.00   1.00    1.00    --   36.47 -99.00 150.00   26
  5  ω    -31.00   4.00   1.00    1.00    --   36.47 -77.00-120.00   35
  6  ω     12.00  78.00   1.00    1.00    --   36.47  77.00  30.00   66
  7  ω    -25.00  91.00   1.00    1.00    --   36.47   0.00  90.00  116
  8  ω     39.00 117.00   1.00    7.50    --  108.00 -45.00-150.00   78
  9  ω    107.00 141.00   1.00    7.50    --  108.00 111.00 120.00   34
 10  ω     86.00 176.00   1.00    7.50    --  108.00  30.00 -60.00   90
 11  ω    135.00 177.00   1.00    7.50    --  108.00  30.00  30.00   42
 12  ω     62.00 102.00   1.00    7.50    --  108.00 -94.00 -60.00   40
 13  ω    101.00 127.00   1.00    7.50    --  108.00  30.00  30.00   26
 14  ω     72.00 106.00   1.00    7.50    --  108.00 -94.00-150.00   34
 15  ω     42.00 104.00   1.00    7.50    --  108.00 -45.00 120.00   62
 16  ω     61.00 128.00   1.00    7.50    --  108.00 -45.00 -90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0690663000
_diffrn_orient_matrix_UB_12      0.0591311000
_diffrn_orient_matrix_UB_13      0.0758756000
_diffrn_orient_matrix_UB_21      0.0770654000
_diffrn_orient_matrix_UB_22      -0.0052414000
_diffrn_orient_matrix_UB_23      -0.0650151000
_diffrn_orient_matrix_UB_31      -0.0237555000
_diffrn_orient_matrix_UB_32      0.1547193000
_diffrn_orient_matrix_UB_33      -0.0311992000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.089
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0477
_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)+(0.0630P)²+0.1648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2600
_reflns_number_total             3554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02399c2.cif
_cod_data_source_block           201911294
_cod_depositor_comments
'Adding full bibliography for 7128552--7128554.cif.'
_cod_database_code               7128552
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C40H40O2N4
_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   0.934
_shelx_estimated_absorpt_t_min   0.862
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C -0.07075(16) 0.6390(2) 0.19635(16) 0.0688(6) Uani 1 1 d . . . . .
H1 H -0.0515 0.6708 0.2546 0.083 Uiso 1 1 calc R . . . .
C2 C -0.12267(18) 0.7278(3) 0.13716(19) 0.0823(7) Uani 1 1 d . . . . .
H2 H -0.1390 0.8189 0.1561 0.099 Uiso 1 1 calc R . . . .
C3 C -0.15048(19) 0.6826(3) 0.05041(19) 0.0869(7) Uani 1 1 d . . . . .
H3 H -0.1845 0.7437 0.0105 0.104 Uiso 1 1 calc R . . . .
C4 C -0.12789(17) 0.5470(3) 0.02277(17) 0.0845(7) Uani 1 1 d . . . . .
H4 H -0.1472 0.5163 -0.0357 0.101 Uiso 1 1 calc R . . . .
C5 C -0.07664(16) 0.4560(3) 0.08147(16) 0.0728(6) Uani 1 1 d . . . . .
H5 H -0.0618 0.3641 0.0626 0.087 Uiso 1 1 calc R . . . .
C6 C -0.04726(14) 0.5020(2) 0.16884(14) 0.0593(5) Uani 1 1 d . . . . .
C7 C 0.00562(16) 0.4016(2) 0.23021(14) 0.0640(5) Uani 1 1 d . . . . .
C8 C 0.05471(15) 0.4544(2) 0.32051(15) 0.0622(5) Uani 1 1 d . . . . .
C9 C -0.05878(14) 0.3442(2) 0.41376(13) 0.0592(5) Uani 1 1 d . . . . .
C10 C 0.03868(14) 0.3650(2) 0.40203(13) 0.0566(4) Uani 1 1 d . . . . .
C11 C 0.10603(13) 0.3072(2) 0.46032(13) 0.0542(4) Uani 1 1 d . . . . .
C12 C 0.07928(13) 0.2164(2) 0.53347(12) 0.0532(4) Uani 1 1 d . . . . .
C13 C -0.01428(13) 0.1970(2) 0.54297(13) 0.0531(4) Uani 1 1 d . . . . .
C14 C -0.04702(14) 0.1092(2) 0.60925(13) 0.0566(4) Uani 1 1 d . . . . .
C15 C 0.01821(15) 0.0354(2) 0.66496(13) 0.0609(5) Uani 1 1 d . . . . .
H15 H -0.0017 -0.0248 0.7096 0.073 Uiso 1 1 calc R . . . .
C16 C 0.11253(15) 0.0474(2) 0.65704(14) 0.0609(5) Uani 1 1 d . . . . .
C17 C 0.14208(14) 0.1382(2) 0.59220(13) 0.0582(5) Uani 1 1 d . . . . .
H17 H 0.2050 0.1482 0.5870 0.070 Uiso 1 1 calc R . . . .
C18 C -0.14883(15) 0.0959(3) 0.61793(16) 0.0695(6) Uani 1 1 d . . . . .
H18A H -0.1747 0.1898 0.6249 0.104 Uiso 1 1 calc GR . . . .
H18B H -0.1588 0.0383 0.6701 0.104 Uiso 1 1 calc GR . . . .
H18C H -0.1780 0.0511 0.5643 0.104 Uiso 1 1 calc GR . . . .
C19 C 0.18055(19) -0.0415(3) 0.71686(17) 0.0809(7) Uani 1 1 d . . . . .
H19A H 0.2009 -0.1216 0.6828 0.121 Uiso 1 1 calc GR . . . .
H19B H 0.1513 -0.0761 0.7684 0.121 Uiso 1 1 calc GR . . . .
H19C H 0.2326 0.0170 0.7373 0.121 Uiso 1 1 calc GR . . . .
C20 C 0.20537(14) 0.3286(2) 0.44717(14) 0.0571(5) Uani 1 1 d . . . . .
C21 C 0.24206(16) 0.2754(2) 0.37029(15) 0.0662(5) Uani 1 1 d . . . . .
H21 H 0.2039 0.2282 0.3260 0.079 Uiso 1 1 calc R . . . .
C22 C 0.33466(18) 0.2918(3) 0.35882(19) 0.0809(7) Uani 1 1 d . . . . .
H22 H 0.3589 0.2545 0.3076 0.097 Uiso 1 1 calc R . . . .
C23 C 0.39078(17) 0.3635(3) 0.4235(2) 0.0905(8) Uani 1 1 d . . . . .
H23 H 0.4530 0.3757 0.4156 0.109 Uiso 1 1 calc R . . . .
C24 C 0.35514(17) 0.4170(3) 0.4995(2) 0.0898(8) Uani 1 1 d . . . . .
H24 H 0.3933 0.4662 0.5427 0.108 Uiso 1 1 calc R . . . .
C25 C 0.26313(16) 0.3986(3) 0.51249(17) 0.0728(6) Uani 1 1 d . . . . .
H25 H 0.2399 0.4332 0.5650 0.087 Uiso 1 1 calc R . . . .
O1 O 0.01931(15) 0.27649(18) 0.21210(12) 0.0913(6) Uani 1 1 d . . . . .
O2 O 0.10805(13) 0.55312(18) 0.32126(12) 0.0841(5) Uani 1 1 d . . . . .
O3 O -0.08110(9) 0.26419(16) 0.48531(9) 0.0601(3) Uani 1 1 d . . . . .
O4 O -0.12050(11) 0.39793(19) 0.36488(11) 0.0765(4) Uani 1 1 d . . . . .
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 C1 H1 120.0 . . ?
C2 C1 C6 119.9(2) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 C7 122.07(19) . . ?
C5 C6 C7 118.6(2) . . ?
C6 C7 C8 120.68(18) . . ?
O1 C7 C6 124.0(2) . . ?
O1 C7 C8 115.1(2) . . ?
C10 C8 C7 115.24(17) . . ?
O2 C8 C7 120.2(2) . . ?
O2 C8 C10 124.2(2) . . ?
O3 C9 C10 117.89(17) . . ?
O4 C9 C10 123.6(2) . . ?
O4 C9 O3 118.42(19) . . ?
C9 C10 C8 113.00(17) . . ?
C11 C10 C8 125.08(19) . . ?
C11 C10 C9 121.92(19) . . ?
C10 C11 C12 118.46(18) . . ?
C10 C11 C20 121.34(18) . . ?
C12 C11 C20 120.11(17) . . ?
C13 C12 C11 118.59(17) . . ?
C13 C12 C17 117.37(18) . . ?
C17 C12 C11 123.89(18) . . ?
C14 C13 C12 123.02(18) . . ?
O3 C13 C12 121.37(17) . . ?
O3 C13 C14 115.61(17) . . ?
C13 C14 C18 120.59(19) . . ?
C15 C14 C13 116.77(18) . . ?
C15 C14 C18 122.64(19) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.8(2) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C19 120.4(2) . . ?
C17 C16 C15 118.61(19) . . ?
C17 C16 C19 120.9(2) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.43(19) . . ?
C16 C17 H17 119.3 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C11 120.43(18) . . ?
C25 C20 C11 120.62(19) . . ?
C25 C20 C21 118.9(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C9 O3 C13 121.60(15) . . ?
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 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C7 1.471(3) . ?
C7 C8 1.538(3) . ?
C7 O1 1.214(3) . ?
C8 C10 1.498(3) . ?
C8 O2 1.202(3) . ?
C9 C10 1.458(3) . ?
C9 O3 1.355(3) . ?
C9 O4 1.211(2) . ?
C10 C11 1.358(3) . ?
C11 C12 1.451(3) . ?
C11 C20 1.490(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.407(3) . ?
C13 C14 1.391(3) . ?
C13 O3 1.385(2) . ?
C14 C15 1.384(3) . ?
C14 C18 1.504(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(3) . ?
C16 C17 1.374(3) . ?
C16 C19 1.514(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.388(3) . ?
C20 C25 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 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
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C6 C7 C8 -13.1(3) . . . . ?
C1 C6 C7 O1 172.1(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C7 -178.2(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C7 178.8(2) . . . . ?
C5 C6 C7 C8 168.8(2) . . . . ?
C5 C6 C7 O1 -6.1(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C7 C8 C10 131.9(2) . . . . ?
C6 C7 C8 O2 -54.4(3) . . . . ?
C7 C8 C10 C9 -54.0(2) . . . . ?
C7 C8 C10 C11 125.8(2) . . . . ?
C8 C10 C11 C12 -176.68(18) . . . . ?
C8 C10 C11 C20 -0.2(3) . . . . ?
C9 C10 C11 C12 3.1(3) . . . . ?
C9 C10 C11 C20 179.61(18) . . . . ?
C10 C9 O3 C13 -3.6(3) . . . . ?
C10 C11 C12 C13 -2.5(3) . . . . ?
C10 C11 C12 C17 172.99(18) . . . . ?
C10 C11 C20 C21 -63.1(3) . . . . ?
C10 C11 C20 C25 118.5(2) . . . . ?
C11 C12 C13 C14 178.22(17) . . . . ?
C11 C12 C13 O3 -1.1(3) . . . . ?
C11 C12 C17 C16 -176.20(18) . . . . ?
C11 C20 C21 C22 -178.4(2) . . . . ?
C11 C20 C25 C24 179.7(2) . . . . ?
C12 C11 C20 C21 113.3(2) . . . . ?
C12 C11 C20 C25 -65.0(3) . . . . ?
C12 C13 C14 C15 -2.4(3) . . . . ?
C12 C13 C14 C18 178.18(18) . . . . ?
C12 C13 O3 C9 4.2(3) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C13 O3 C9 -175.10(17) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C14 C15 C16 C19 -177.0(2) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C17 C12 C13 C14 2.4(3) . . . . ?
C17 C12 C13 O3 -176.86(16) . . . . ?
C18 C14 C15 C16 179.98(19) . . . . ?
C19 C16 C17 C12 177.08(19) . . . . ?
C20 C11 C12 C13 -179.06(17) . . . . ?
C20 C11 C12 C17 -3.6(3) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C20 C25 C24 1.3(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C20 -1.6(4) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
O1 C7 C8 C10 -52.8(3) . . . . ?
O1 C7 C8 O2 120.9(3) . . . . ?
O2 C8 C10 C9 132.7(2) . . . . ?
O2 C8 C10 C11 -47.5(3) . . . . ?
O3 C9 C10 C8 179.69(17) . . . . ?
O3 C9 C10 C11 -0.1(3) . . . . ?
O3 C13 C14 C15 176.98(16) . . . . ?
O3 C13 C14 C18 -2.5(3) . . . . ?
O4 C9 C10 C8 -2.7(3) . . . . ?
O4 C9 C10 C11 177.5(2) . . . . ?
O4 C9 O3 C13 178.64(18) . . . . ?
