#------------------------------------------------------------------------------
#$Date: 2021-11-24 00:56:03 +0200 (Wed, 24 Nov 2021) $
#$Revision: 270838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129287.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_7129287
loop_
_publ_author_name
'Murugan, Muthukrishnan'
'Shirsath, Sachin'
'Chandgude, Sagar M.'
_publ_section_title
;
 Iron Catalyzed Tandem Ring Opening/1,6-Conjugate Addition of
 Cyclopropanols with p-Quinone Methides: New Access to γ, γ -Diaryl
 Ketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05997A
_journal_year                    2021
_chemical_formula_moiety         'C31 H38 O2'
_chemical_formula_sum            'C31 H38 O2'
_chemical_formula_weight         442.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.223(2)
_cell_angle_beta                 90.009(2)
_cell_angle_gamma                101.093(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8692(3)
_cell_length_b                   11.1234(7)
_cell_length_c                   20.1269(13)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      3.96
_cell_volume                     1278.81(13)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_min         1.881
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             480
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0478
_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)+(0.0575P)²+0.6244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6151
_reflns_number_total             6574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05997a3.cif
_cod_data_source_block           mo_SRS_305_0m_a
_cod_database_code               7129287
_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_min   0.990
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.73104(15) -0.03716(8) 0.84061(4) 0.01956(18) Uani 1 1 d . . . . .
O2 O 1.13970(17) 0.57020(10) 0.61301(5) 0.0326(2) Uani 1 1 d . . . . .
C1 C 0.59466(17) 0.39810(9) 0.73763(5) 0.01149(19) Uani 1 1 d . . . . .
H1 H 0.439762 0.379870 0.713919 0.014 Uiso 1 1 calc R U . . .
C2 C 0.59197(18) 0.50597(9) 0.79190(5) 0.01235(19) Uani 1 1 d . . . . .
C3 C 0.78997(18) 0.59444(10) 0.81280(5) 0.0146(2) Uani 1 1 d . . . . .
H3 H 0.933308 0.589758 0.791682 0.018 Uiso 1 1 calc R U . . .
C4 C 0.7798(2) 0.68959(10) 0.86431(6) 0.0177(2) Uani 1 1 d . . . . .
H4 H 0.915273 0.749950 0.877421 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5726(2) 0.69642(11) 0.89647(6) 0.0193(2) Uani 1 1 d . . . . .
H5 H 0.566059 0.760898 0.931738 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3752(2) 0.60832(11) 0.87669(6) 0.0202(2) Uani 1 1 d . . . . .
H6 H 0.233068 0.612026 0.898718 0.024 Uiso 1 1 calc R U . . .
C7 C 0.38509(19) 0.51451(10) 0.82461(5) 0.0167(2) Uani 1 1 d . . . . .
H7 H 0.248481 0.455266 0.811113 0.020 Uiso 1 1 calc R U . . .
C8 C 0.78085(18) 0.42776(9) 0.68388(5) 0.01275(19) Uani 1 1 d . . . . .
H8 H 0.937482 0.445068 0.706551 0.015 Uiso 1 1 calc R U . . .
C9 C 0.77098(18) 0.31851(9) 0.62973(5) 0.01304(19) Uani 1 1 d . . . . .
C10 C 0.93809(19) 0.24477(10) 0.62890(5) 0.0167(2) Uani 1 1 d . . . . .
H10 H 1.057969 0.263226 0.662442 0.020 Uiso 1 1 calc R U . . .
C11 C 0.9318(2) 0.14425(11) 0.57950(6) 0.0209(2) Uani 1 1 d . . . . .
H11 H 1.047373 0.095061 0.579530 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7576(2) 0.11588(11) 0.53040(6) 0.0222(2) Uani 1 1 d . . . . .
H12 H 0.753185 0.047428 0.496722 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5893(2) 0.18840(11) 0.53083(6) 0.0213(2) Uani 1 1 d . . . . .
H13 H 0.469468 0.169522 0.497250 0.026 Uiso 1 1 calc R U . . .
C14 C 0.59545(19) 0.28850(10) 0.58019(5) 0.0171(2) Uani 1 1 d . . . . .
H14 H 0.478829 0.337060 0.580207 0.021 Uiso 1 1 calc R U . . .
C15 C 0.61972(17) 0.28155(9) 0.76780(5) 0.01144(19) Uani 1 1 d . . . . .
C16 C 0.75400(17) 0.28666(9) 0.82551(5) 0.01251(19) Uani 1 1 d . . . . .
H16 H 0.825368 0.365184 0.847960 0.015 Uiso 1 1 calc R U . . .
C17 C 0.78772(17) 0.18063(9) 0.85164(5) 0.01208(19) Uani 1 1 d . . . . .
C18 C 0.68422(17) 0.06583(9) 0.81593(5) 0.0129(2) Uani 1 1 d . . . . .
C19 C 0.54143(17) 0.05573(9) 0.75834(5) 0.01221(19) Uani 1 1 d . . . . .
C20 C 0.51132(17) 0.16590(9) 0.73629(5) 0.01237(19) Uani 1 1 d . . . . .
H20 H 0.412941 0.161845 0.698258 0.015 Uiso 1 1 calc R U . . .
C21 C 0.92982(18) 0.18986(10) 0.91712(5) 0.0140(2) Uani 1 1 d . . . . .
C22 C 1.0042(2) 0.32451(11) 0.94932(6) 0.0239(3) Uani 1 1 d . . . . .
H22A H 1.106027 0.371299 0.919011 0.036 Uiso 1 1 calc R U . . .
H22B H 1.087790 0.326940 0.991773 0.036 Uiso 1 1 calc R U . . .
H22C H 0.866295 0.361213 0.957726 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7843(2) 0.11999(12) 0.96903(6) 0.0214(2) Uani 1 1 d . . . . .
H23A H 0.643791 0.154146 0.977947 0.032 Uiso 1 1 calc R U . . .
H23B H 0.876007 0.129145 1.010698 0.032 Uiso 1 1 calc R U . . .
H23C H 0.740648 0.032233 0.951475 0.032 Uiso 1 1 calc R U . . .
C24 C 1.1514(2) 0.13743(12) 0.90315(6) 0.0226(2) Uani 1 1 d . . . . .
H24A H 1.109092 0.049715 0.885395 0.034 Uiso 1 1 calc R U . . .
H24B H 1.242896 0.146652 0.944858 0.034 Uiso 1 1 calc R U . . .
H24C H 1.243608 0.182483 0.870291 0.034 Uiso 1 1 calc R U . . .
C25 C 0.42290(18) -0.06988(9) 0.72032(5) 0.0144(2) Uani 1 1 d . . . . .
C26 C 0.2553(2) -0.14623(11) 0.76526(6) 0.0214(2) Uani 1 1 d . . . . .
H26A H 0.178861 -0.223851 0.739119 0.032 Uiso 1 1 calc R U . . .
H26B H 0.137856 -0.099077 0.782166 0.032 Uiso 1 1 calc R U . . .
H26C H 0.342765 -0.164258 0.803067 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6049(2) -0.14368(11) 0.69067(7) 0.0241(3) Uani 1 1 d . . . . .
H27A H 0.525590 -0.221809 0.665617 0.036 Uiso 1 1 calc R U . . .
H27B H 0.700196 -0.160727 0.727049 0.036 Uiso 1 1 calc R U . . .
H27C H 0.704527 -0.095311 0.660520 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2752(2) -0.05310(10) 0.66044(6) 0.0194(2) Uani 1 1 d . . . . .
H28A H 0.374190 -0.006261 0.629569 0.029 Uiso 1 1 calc R U . . .
H28B H 0.153635 -0.008049 0.676437 0.029 Uiso 1 1 calc R U . . .
H28C H 0.203324 -0.134270 0.637106 0.029 Uiso 1 1 calc R U . . .
C29 C 0.7524(2) 0.54287(10) 0.65210(5) 0.0164(2) Uani 1 1 d . . . . .
H29A H 0.599160 0.526635 0.628645 0.020 Uiso 1 1 calc R U . . .
H29B H 0.755576 0.612820 0.687969 0.020 Uiso 1 1 calc R U . . .
C30 C 0.9411(2) 0.57881(10) 0.60280(6) 0.0205(2) Uani 1 1 d . . . . .
C31 C 0.8671(3) 0.62684(14) 0.54133(7) 0.0337(3) Uani 1 1 d . . . . .
H31A H 1.004854 0.663277 0.518015 0.051 Uiso 1 1 calc R U . . .
H31B H 0.774002 0.689863 0.554453 0.051 Uiso 1 1 calc R U . . .
H31C H 0.774055 0.558672 0.511456 0.051 Uiso 1 1 calc R U . . .
H1A H 0.647(3) -0.0984(19) 0.8210(10) 0.041(5) Uiso 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 0.0033 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
C18 O1 H1A 108.8(14) . . ?
C2 C1 C15 111.33(8) . . ?
C2 C1 C8 113.31(8) . . ?
C15 C1 C8 111.21(8) . . ?
C2 C1 H1 106.9 . . ?
C15 C1 H1 106.9 . . ?
C8 C1 H1 106.9 . . ?
C7 C2 C3 118.12(10) . . ?
C7 C2 C1 118.78(9) . . ?
C3 C2 C1 123.04(9) . . ?
C4 C3 C2 120.82(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.28(10) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.49(10) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.08(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.19(10) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C29 109.92(8) . . ?
C9 C8 C1 111.17(8) . . ?
C29 C8 C1 111.41(8) . . ?
C9 C8 H8 108.1 . . ?
C29 C8 H8 108.1 . . ?
C1 C8 H8 108.1 . . ?
C10 C9 C14 118.31(10) . . ?
C10 C9 C8 120.16(9) . . ?
C14 C9 C8 121.52(9) . . ?
C9 C10 C11 120.91(10) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.23(10) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.43(10) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.29(11) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.82(10) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C16 C15 C20 118.19(9) . . ?
C16 C15 C1 121.94(9) . . ?
C20 C15 C1 119.85(9) . . ?
C15 C16 C17 122.48(9) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 117.08(9) . . ?
C16 C17 C21 121.05(9) . . ?
C18 C17 C21 121.87(9) . . ?
O1 C18 C17 115.92(9) . . ?
O1 C18 C19 121.51(9) . . ?
C17 C18 C19 122.57(9) . . ?
C20 C19 C18 116.89(9) . . ?
C20 C19 C25 120.51(9) . . ?
C18 C19 C25 122.60(9) . . ?
C15 C20 C19 122.67(9) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C24 107.59(10) . . ?
C22 C21 C23 106.75(9) . . ?
C24 C21 C23 109.84(9) . . ?
C22 C21 C17 111.47(9) . . ?
C24 C21 C17 110.31(9) . . ?
C23 C21 C17 110.76(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C19 111.36(9) . . ?
C28 C25 C26 105.98(9) . . ?
C19 C25 C26 111.65(9) . . ?
C28 C25 C27 105.81(9) . . ?
C19 C25 C27 111.00(9) . . ?
C26 C25 C27 110.77(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C8 112.52(9) . . ?
C30 C29 H29A 109.1 . . ?
C8 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C8 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
O2 C30 C31 122.24(12) . . ?
O2 C30 C29 121.52(11) . . ?
C31 C30 C29 116.24(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O1 C18 1.3780(12) . ?
O1 H1A 0.82(2) . ?
O2 C30 1.2074(16) . ?
C1 C2 1.5201(14) . ?
C1 C15 1.5305(13) . ?
C1 C8 1.5572(14) . ?
C1 H1 1.0000 . ?
C2 C7 1.3949(15) . ?
C2 C3 1.3970(15) . ?
C3 C4 1.3953(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3881(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3881(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.3927(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.5191(14) . ?
C8 C29 1.5379(14) . ?
C8 H8 1.0000 . ?
C9 C10 1.3932(15) . ?
C9 C14 1.3967(15) . ?
C10 C11 1.3944(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.3853(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3898(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3908(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3926(14) . ?
C15 C20 1.3934(14) . ?
C16 C17 1.3973(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.4095(14) . ?
C17 C21 1.5413(14) . ?
C18 C19 1.4105(14) . ?
C19 C20 1.3965(14) . ?
C19 C25 1.5423(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.5356(16) . ?
C21 C24 1.5368(15) . ?
C21 C23 1.5408(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.5354(15) . ?
C25 C26 1.5424(15) . ?
C25 C27 1.5447(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5168(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5034(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
C15 C1 C2 C7 -81.21(11) . . . . ?
C8 C1 C2 C7 152.55(9) . . . . ?
C15 C1 C2 C3 95.85(11) . . . . ?
C8 C1 C2 C3 -30.39(13) . . . . ?
C7 C2 C3 C4 -0.91(15) . . . . ?
C1 C2 C3 C4 -177.98(9) . . . . ?
C2 C3 C4 C5 1.15(16) . . . . ?
C3 C4 C5 C6 -0.43(17) . . . . ?
C4 C5 C6 C7 -0.51(17) . . . . ?
C5 C6 C7 C2 0.75(17) . . . . ?
C3 C2 C7 C6 -0.04(16) . . . . ?
C1 C2 C7 C6 177.16(10) . . . . ?
C2 C1 C8 C9 -178.16(8) . . . . ?
C15 C1 C8 C9 55.54(11) . . . . ?
C2 C1 C8 C29 -55.19(11) . . . . ?
C15 C1 C8 C29 178.52(8) . . . . ?
C29 C8 C9 C10 132.11(10) . . . . ?
C1 C8 C9 C10 -104.07(11) . . . . ?
C29 C8 C9 C14 -48.45(13) . . . . ?
C1 C8 C9 C14 75.38(12) . . . . ?
C14 C9 C10 C11 0.62(16) . . . . ?
C8 C9 C10 C11 -179.91(10) . . . . ?
C9 C10 C11 C12 -0.25(18) . . . . ?
C10 C11 C12 C13 -0.02(18) . . . . ?
C11 C12 C13 C14 -0.10(18) . . . . ?
C12 C13 C14 C9 0.49(18) . . . . ?
C10 C9 C14 C13 -0.75(16) . . . . ?
C8 C9 C14 C13 179.80(10) . . . . ?
C2 C1 C15 C16 -35.25(13) . . . . ?
C8 C1 C15 C16 92.14(11) . . . . ?
C2 C1 C15 C20 146.52(9) . . . . ?
C8 C1 C15 C20 -86.09(11) . . . . ?
C20 C15 C16 C17 1.56(15) . . . . ?
C1 C15 C16 C17 -176.70(9) . . . . ?
C15 C16 C17 C18 1.67(15) . . . . ?
C15 C16 C17 C21 -177.65(9) . . . . ?
C16 C17 C18 O1 176.42(9) . . . . ?
C21 C17 C18 O1 -4.26(14) . . . . ?
C16 C17 C18 C19 -3.47(15) . . . . ?
C21 C17 C18 C19 175.84(9) . . . . ?
O1 C18 C19 C20 -177.96(9) . . . . ?
C17 C18 C19 C20 1.93(15) . . . . ?
O1 C18 C19 C25 1.76(15) . . . . ?
C17 C18 C19 C25 -178.34(9) . . . . ?
C16 C15 C20 C19 -3.24(15) . . . . ?
C1 C15 C20 C19 175.05(9) . . . . ?
C18 C19 C20 C15 1.53(15) . . . . ?
C25 C19 C20 C15 -178.19(9) . . . . ?
C16 C17 C21 C22 4.55(14) . . . . ?
C18 C17 C21 C22 -174.74(10) . . . . ?
C16 C17 C21 C24 -114.92(11) . . . . ?
C18 C17 C21 C24 65.79(13) . . . . ?
C16 C17 C21 C23 123.25(11) . . . . ?
C18 C17 C21 C23 -56.03(13) . . . . ?
C20 C19 C25 C28 -1.22(14) . . . . ?
C18 C19 C25 C28 179.06(9) . . . . ?
C20 C19 C25 C26 -119.48(10) . . . . ?
C18 C19 C25 C26 60.81(13) . . . . ?
C20 C19 C25 C27 116.39(11) . . . . ?
C18 C19 C25 C27 -63.32(13) . . . . ?
C9 C8 C29 C30 -60.05(12) . . . . ?
C1 C8 C29 C30 176.26(9) . . . . ?
C8 C29 C30 O2 -38.04(15) . . . . ?
C8 C29 C30 C31 142.65(11) . . . . ?
