#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:44:53 +0300 (Thu, 05 May 2022) $
#$Revision: 275021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061329.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_7061329
loop_
_publ_author_name
'Thombal, Raju S.'
'Aslam, Mohammad'
'Mohandoss, Sonaimuthu'
'Lee, Yong Rok'
_publ_section_title
;
 Rhodium-catalyzed cascade C--H activation/annulation/1,6-acyl migration:
 direct construction of free N--H indoles under mild conditions
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6126
_journal_page_last               6133
_journal_paper_doi               10.1039/D2NJ00508E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H27 N O3 [+ solvent]'
_chemical_formula_sum            'C31 H27 N O3'
_chemical_formula_weight         461.53
_chemical_melting_point          367
_chemical_name_systematic
'1-(2,3-Diphenyl-1H-indol-7-yl)-3-phenoxypropan-2-yl acetate'
_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-2014/7
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.9553(18)
_cell_angle_beta                 105.4578(19)
_cell_angle_gamma                97.7123(19)
_cell_formula_units_Z            2
_cell_length_a                   10.3312(6)
_cell_length_b                   11.7235(6)
_cell_length_c                   11.9422(6)
_cell_measurement_reflns_used    8303
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.32
_cell_volume                     1348.12(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON II M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane/EtOAc'
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0549
_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)+(0.0562P)²+0.6257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4493
_reflns_number_total             6716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00508e2.cif
_cod_data_source_block           Raju505_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061329.cif.
;
_cod_original_cell_volume        1348.11(13)
_cod_database_code               7061329
_shelx_shelxl_version_number     2014/7
_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   0.979
_shelx_estimated_absorpt_t_max   0.990
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
N1 N 0.16726(16) -0.04055(13) 0.10936(14) 0.0333(3) Uani 1 1 d . . . . .
H1 H 0.208(2) -0.010(2) 0.065(2) 0.049(6) Uiso 1 1 d . . . . .
C1 C 0.17047(18) -0.15382(15) 0.12726(15) 0.0315(4) Uani 1 1 d . . . . .
C2 C 0.10739(19) -0.16997(15) 0.21366(16) 0.0329(4) Uani 1 1 d . . . . .
C3 C 0.06724(18) -0.06067(15) 0.25206(16) 0.0329(4) Uani 1 1 d . . . . .
C4 C -0.0005(2) -0.02304(17) 0.33501(17) 0.0393(4) Uani 1 1 d . . . . .
H4 H -0.0270 -0.0737 0.3813 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0272(2) 0.08924(17) 0.34721(18) 0.0434(5) Uani 1 1 d . . . . .
H5 H -0.0718 0.1157 0.4030 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0107(2) 0.16527(16) 0.27798(18) 0.0403(4) Uani 1 1 d . . . . .
H6 H -0.0100 0.2414 0.2882 0.048 Uiso 1 1 calc R U . . .
C7 C 0.07764(18) 0.13179(15) 0.19514(16) 0.0343(4) Uani 1 1 d . . . . .
C8 C 0.10531(18) 0.01746(15) 0.18428(15) 0.0321(4) Uani 1 1 d . . . . .
C9 C 0.23926(19) -0.23130(15) 0.06163(16) 0.0336(4) Uani 1 1 d . . . . .
C10 C 0.2705(2) -0.20664(16) -0.03942(17) 0.0403(4) Uani 1 1 d . . . . .
H10 H 0.2459 -0.1400 -0.0673 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3372(2) -0.27913(18) -0.09916(18) 0.0454(5) Uani 1 1 d . . . . .
H11 H 0.3584 -0.2607 -0.1666 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3728(2) -0.37785(18) -0.06083(19) 0.0453(5) Uani 1 1 d . . . . .
H12 H 0.4168 -0.4274 -0.1026 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3437(2) -0.40364(18) 0.0391(2) 0.0478(5) Uani 1 1 d . . . . .
H13 H 0.3679 -0.4710 0.0656 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2789(2) -0.33065(17) 0.10076(19) 0.0425(5) Uani 1 1 d . . . . .
H14 H 0.2614 -0.3481 0.1698 0.051 Uiso 1 1 calc R U . . .
C15 C 0.08176(19) -0.27699(16) 0.26079(17) 0.0351(4) Uani 1 1 d . . . . .
C16 C 0.0033(2) -0.38281(17) 0.1879(2) 0.0481(5) Uani 1 1 d . . . . .
H16 H -0.0362 -0.3873 0.1063 0.058 Uiso 1 1 calc R U . . .
C17 C -0.0171(3) -0.48195(19) 0.2348(3) 0.0620(7) Uani 1 1 d . . . . .
H17 H -0.0690 -0.5534 0.1846 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0380(3) -0.4761(2) 0.3539(3) 0.0686(8) Uani 1 1 d . . . . .
H18 H 0.0241 -0.5435 0.3851 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1134(3) -0.3720(2) 0.4275(2) 0.0634(7) Uani 1 1 d . . . . .
H19 H 0.1507 -0.3679 0.5093 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1349(2) -0.27232(19) 0.38151(19) 0.0471(5) Uani 1 1 d . . . . .
H20 H 0.1860 -0.2010 0.4327 0.057 Uiso 1 1 calc R U . . .
C21 C 0.11378(19) 0.20918(16) 0.11526(17) 0.0374(4) Uani 1 1 d . . . . .
H21A H 0.0671 0.2764 0.1216 0.045 Uiso 1 1 calc R U . . .
H21B H 0.0787 0.1642 0.0327 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2667(2) 0.25597(15) 0.14277(16) 0.0361(4) Uani 1 1 d . . . . .
H22 H 0.3196 0.1956 0.1680 0.043 Uiso 1 1 calc R U . . .
O1 O 0.29271(14) 0.28580(11) 0.03646(12) 0.0414(3) Uani 1 1 d . . . . .
C23 C 0.2988(2) 0.19574(18) -0.04715(18) 0.0441(5) Uani 1 1 d . . . . .
O2 O 0.29069(18) 0.09518(12) -0.03498(14) 0.0561(4) Uani 1 1 d . . . . .
C24 C 0.3146(3) 0.2347(2) -0.1561(2) 0.0579(6) Uani 1 1 d . . . . .
H24A H 0.2531 0.1797 -0.2263 0.087 Uiso 1 1 calc R U . . .
H24B H 0.4082 0.2369 -0.1579 0.087 Uiso 1 1 calc R U . . .
H24C H 0.2928 0.3127 -0.1549 0.087 Uiso 1 1 calc R U . . .
C25 C 0.31322(19) 0.36813(16) 0.23731(17) 0.0383(4) Uani 1 1 d . . . . .
H25A H 0.2717 0.4315 0.2073 0.046 Uiso 1 1 calc R U . . .
H25B H 0.2853 0.3567 0.3075 0.046 Uiso 1 1 calc R U . . .
O3 O 0.45833(14) 0.39869(12) 0.26840(12) 0.0437(3) Uani 1 1 d . . . . .
C26 C 0.5198(2) 0.50843(16) 0.33954(16) 0.0378(4) Uani 1 1 d . . . . .
C27 C 0.6595(2) 0.53980(19) 0.35837(18) 0.0456(5) Uani 1 1 d . . . . .
H27 H 0.7067 0.4866 0.3251 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7290(2) 0.6494(2) 0.4262(2) 0.0540(6) Uani 1 1 d . . . . .
H28 H 0.8235 0.6708 0.4383 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6614(3) 0.7276(2) 0.4762(2) 0.0606(6) Uani 1 1 d . . . . .
H29 H 0.7089 0.8024 0.5218 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5229(3) 0.6948(2) 0.4586(2) 0.0592(6) Uani 1 1 d . . . . .
H30 H 0.4765 0.7477 0.4934 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4510(2) 0.58518(18) 0.39059(18) 0.0460(5) Uani 1 1 d . . . . .
H31 H 0.3567 0.5636 0.3795 0.055 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 0.0033 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'
N N 0.0061 0.0033 '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
C8 N1 C1 109.72(15) . . ?
C8 N1 H1 125.8(15) . . ?
C1 N1 H1 123.9(15) . . ?
N1 C1 C2 108.46(15) . . ?
N1 C1 C9 119.80(15) . . ?
C2 C1 C9 131.69(16) . . ?
C1 C2 C3 107.02(15) . . ?
C1 C2 C15 128.85(16) . . ?
C3 C2 C15 124.12(16) . . ?
C4 C3 C8 119.13(16) . . ?
C4 C3 C2 133.82(17) . . ?
C8 C3 C2 107.03(15) . . ?
C5 C4 C3 118.63(18) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.25(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.03(17) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 116.14(16) . . ?
C6 C7 C21 123.34(16) . . ?
C8 C7 C21 120.45(16) . . ?
N1 C8 C7 129.42(16) . . ?
N1 C8 C3 107.75(15) . . ?
C7 C8 C3 122.82(16) . . ?
C10 C9 C14 117.74(17) . . ?
C10 C9 C1 121.37(16) . . ?
C14 C9 C1 120.86(16) . . ?
C11 C10 C9 120.80(18) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.63(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.60(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.25(19) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.94(18) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C20 C15 C16 118.28(18) . . ?
C20 C15 C2 119.70(17) . . ?
C16 C15 C2 122.01(18) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.7(2) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C7 C21 C22 114.71(15) . . ?
C7 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C7 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
O1 C22 C25 106.26(14) . . ?
O1 C22 C21 108.82(15) . . ?
C25 C22 C21 111.38(15) . . ?
O1 C22 H22 110.1 . . ?
C25 C22 H22 110.1 . . ?
C21 C22 H22 110.1 . . ?
C23 O1 C22 116.51(14) . . ?
O2 C23 O1 123.34(18) . . ?
O2 C23 C24 124.56(19) . . ?
O1 C23 C24 112.10(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C22 108.22(15) . . ?
O3 C25 H25A 110.1 . . ?
C22 C25 H25A 110.1 . . ?
O3 C25 H25B 110.1 . . ?
C22 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C26 O3 C25 117.38(14) . . ?
O3 C26 C31 123.98(18) . . ?
O3 C26 C27 115.80(17) . . ?
C31 C26 C27 120.23(19) . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.0(2) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
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
N1 C8 1.373(2) . ?
N1 C1 1.384(2) . ?
N1 H1 0.85(2) . ?
C1 C2 1.385(2) . ?
C1 C9 1.473(2) . ?
C2 C3 1.437(2) . ?
C2 C15 1.482(2) . ?
C3 C4 1.402(3) . ?
C3 C8 1.407(2) . ?
C4 C5 1.372(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.399(2) . ?
C7 C21 1.507(2) . ?
C9 C10 1.395(2) . ?
C9 C14 1.399(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.388(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.528(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 O1 1.455(2) . ?
C22 C25 1.504(3) . ?
C22 H22 0.9900 . ?
O1 C23 1.343(2) . ?
C23 O2 1.207(2) . ?
C23 C24 1.492(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 O3 1.424(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
O3 C26 1.377(2) . ?
C26 C31 1.378(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
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
C8 N1 C1 C2 1.1(2) . . . . ?
C8 N1 C1 C9 -176.54(16) . . . . ?
N1 C1 C2 C3 -1.5(2) . . . . ?
C9 C1 C2 C3 175.71(18) . . . . ?
N1 C1 C2 C15 177.98(18) . . . . ?
C9 C1 C2 C15 -4.8(3) . . . . ?
C1 C2 C3 C4 179.3(2) . . . . ?
C15 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C8 1.4(2) . . . . ?
C15 C2 C3 C8 -178.12(17) . . . . ?
C8 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -177.8(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C5 C6 C7 C21 176.98(18) . . . . ?
C1 N1 C8 C7 -178.60(18) . . . . ?
C1 N1 C8 C3 -0.2(2) . . . . ?
C6 C7 C8 N1 178.72(18) . . . . ?
C21 C7 C8 N1 1.7(3) . . . . ?
C6 C7 C8 C3 0.5(3) . . . . ?
C21 C7 C8 C3 -176.53(17) . . . . ?
C4 C3 C8 N1 -179.07(17) . . . . ?
C2 C3 C8 N1 -0.8(2) . . . . ?
C4 C3 C8 C7 -0.5(3) . . . . ?
C2 C3 C8 C7 177.80(17) . . . . ?
N1 C1 C9 C10 -16.8(3) . . . . ?
C2 C1 C9 C10 166.26(19) . . . . ?
N1 C1 C9 C14 161.43(18) . . . . ?
C2 C1 C9 C14 -15.5(3) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C1 C9 C10 C11 178.92(18) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C9 1.4(3) . . . . ?
C10 C9 C14 C13 -1.7(3) . . . . ?
C1 C9 C14 C13 -179.98(19) . . . . ?
C1 C2 C15 C20 121.4(2) . . . . ?
C3 C2 C15 C20 -59.2(3) . . . . ?
C1 C2 C15 C16 -59.8(3) . . . . ?
C3 C2 C15 C16 119.7(2) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
C2 C15 C16 C17 179.11(19) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C16 C15 C20 C19 1.8(3) . . . . ?
C2 C15 C20 C19 -179.29(19) . . . . ?
C18 C19 C20 C15 -0.6(3) . . . . ?
C6 C7 C21 C22 110.9(2) . . . . ?
C8 C7 C21 C22 -72.3(2) . . . . ?
C7 C21 C22 O1 156.93(15) . . . . ?
C7 C21 C22 C25 -86.26(19) . . . . ?
C25 C22 O1 C23 160.38(16) . . . . ?
C21 C22 O1 C23 -79.6(2) . . . . ?
C22 O1 C23 O2 -3.8(3) . . . . ?
C22 O1 C23 C24 175.43(17) . . . . ?
O1 C22 C25 O3 -68.52(18) . . . . ?
C21 C22 C25 O3 173.12(14) . . . . ?
C22 C25 O3 C26 169.79(15) . . . . ?
C25 O3 C26 C31 6.1(3) . . . . ?
C25 O3 C26 C27 -173.87(17) . . . . ?
O3 C26 C27 C28 178.42(18) . . . . ?
C31 C26 C27 C28 -1.5(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
O3 C26 C31 C30 -178.56(19) . . . . ?
C27 C26 C31 C30 1.4(3) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
