#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129311.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_7129311
loop_
_publ_author_name
'Xiao, Jun-An'
'Peng, Hai'
'Liang, Jin-Shao'
'Meng, Ru-Fang'
'Su, Wei'
'Xiao, Qi'
'Yang, Hua'
_publ_section_title
;
 Gold/scandium bimetallic relay catalysis of formal [5+2]- and
 [4+2]-annulations: access to tetracyclic indole scaffolds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05658A
_journal_year                    2021
_chemical_formula_moiety         'C30 H27 N O4'
_chemical_formula_sum            'C30 H27 N O4'
_chemical_formula_weight         465.52
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.530(8)
_cell_angle_beta                 91.989(8)
_cell_angle_gamma                94.978(8)
_cell_formula_units_Z            2
_cell_length_a                   8.891(2)
_cell_length_b                   11.712(3)
_cell_length_c                   11.924(3)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.276
_cell_measurement_theta_min      3.007
_cell_volume                     1236.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            26246
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.2929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                3781
_reflns_number_total             5728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc05658a2.cif
_cod_data_source_block           xja_119_0m
_cod_depositor_comments
;

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H54 N2 O8'
_cod_original_formula_weight         931.05
_cod_original_formula_moiety         '2(C30 H27 N O4)'
_cod_original_formula_units_Z            1
_cod_database_code               7129311
_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 Ternary CH refined with riding coordinates:
 C25(H25), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C20(H20), C23(H23), C21(H21), C22(H22), C7(H7), C17(H17), C13(H13),
 C16(H16), C8(H8), C15(H15), C14(H14), C10(H10), C9(H9)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C24 C 0.19257(17) 0.79610(14) 0.24849(14) 0.0417(4) Uani 1 d . . .
N1 N -0.17607(15) 0.90229(12) 0.04259(11) 0.0427(3) Uani 1 d . . .
C27 C -0.08577(16) 0.82500(13) 0.09470(13) 0.0375(4) Uani 1 d . . .
C19 C 0.22340(17) 0.74380(14) 0.14668(15) 0.0429(4) Uani 1 d . . .
C31 C -0.06183(16) 0.85608(13) 0.20537(13) 0.0381(4) Uani 1 d . . .
C1 C -0.03442(18) 0.67545(15) 0.31802(15) 0.0448(4) Uani 1 d . . .
H1A H -0.0451 0.6288 0.2501 0.054 Uiso 1 calc . . R
H1B H 0.0349 0.6409 0.3694 0.054 Uiso 1 calc . . R
C12 C -0.13840(17) 0.95644(13) 0.22425(14) 0.0414(4) Uani 1 d . . .
C30 C 0.10859(18) 0.69285(15) 0.06567(14) 0.0449(4) Uani 1 d . . .
H30 H 0.1334 0.6272 0.0287 0.054 Uiso 1 calc . . R
C29 C -0.02760(17) 0.72778(14) 0.03736(13) 0.0407(4) Uani 1 d . . .
C25 C 0.03280(17) 0.79660(14) 0.28907(14) 0.0407(4) Uani 1 d . . .
H25 H 0.0383 0.8424 0.3585 0.049 Uiso 1 calc . . R
C11 C -0.20808(18) 0.98258(14) 0.12101(15) 0.0443(4) Uani 1 d . . .
O4 O -0.27032(19) 0.51271(12) 0.47442(12) 0.0729(4) Uani 1 d . . .
C20 C 0.37522(19) 0.73998(16) 0.11925(17) 0.0517(4) Uani 1 d . . .
H20 H 0.3978 0.7009 0.0546 0.062 Uiso 1 calc . . R
C18 C -0.12360(19) 0.66428(14) -0.05102(14) 0.0443(4) Uani 1 d . . .
C23 C 0.31170(19) 0.84743(15) 0.31461(16) 0.0514(4) Uani 1 d . . .
H23 H 0.2916 0.8829 0.3819 0.062 Uiso 1 calc . . R
C2 C -0.18831(18) 0.67568(15) 0.37133(14) 0.0461(4) Uani 1 d . . .
H2 H -0.2519 0.7199 0.3225 0.055 Uiso 1 calc . . R
O2 O -0.30666(18) 0.76995(13) 0.51300(13) 0.0752(4) Uani 1 d . . .
C21 C 0.49104(19) 0.79233(17) 0.18523(19) 0.0597(5) Uani 1 d . . .
H21 H 0.5905 0.7906 0.1639 0.072 Uiso 1 calc . . R
C4 C -0.1762(2) 0.73387(17) 0.48468(16) 0.0553(5) Uani 1 d . . .
C22 C 0.4600(2) 0.84698(17) 0.28237(19) 0.0612(5) Uani 1 d . . .
H22 H 0.5381 0.8837 0.3267 0.073 Uiso 1 calc . . R
C7 C -0.1547(2) 1.02627(16) 0.31743(17) 0.0565(5) Uani 1 d . . .
H7 H -0.1095 1.0104 0.3864 0.068 Uiso 1 calc . . R
C32 C -0.2093(2) 0.91362(18) -0.07684(15) 0.0596(5) Uani 1 d . . .
H32A H -0.1321 0.8820 -0.1187 0.089 Uiso 1 calc . . GR
H32B H -0.2124 0.9932 -0.0945 0.089 Uiso 1 calc . . GR
H32C H -0.3054 0.8731 -0.0962 0.089 Uiso 1 calc . . GR
C17 C -0.0666(2) 0.63703(17) -0.15378(16) 0.0564(5) Uani 1 d . . .
H17 H 0.0342 0.6581 -0.1679 0.068 Uiso 1 calc . . R
C13 C -0.2740(2) 0.63065(17) -0.03278(16) 0.0557(5) Uani 1 d . . .
H13 H -0.3144 0.6471 0.0358 0.067 Uiso 1 calc . . R
O1 O -0.06396(19) 0.74685(19) 0.54192(13) 0.1009(7) Uani 1 d . . .
C16 C -0.1584(3) 0.57881(19) -0.23543(17) 0.0690(6) Uani 1 d . . .
H16 H -0.1187 0.5608 -0.3039 0.083 Uiso 1 calc . . R
C3 C -0.2622(2) 0.55444(19) 0.37404(17) 0.0599(5) Uani 1 d . . .
C8 C -0.2384(3) 1.11884(19) 0.3060(2) 0.0759(6) Uani 1 d . . .
H8 H -0.2494 1.1661 0.3677 0.091 Uiso 1 calc . . R
C15 C -0.3069(3) 0.54761(19) -0.21616(19) 0.0716(6) Uani 1 d . . .
H15 H -0.3684 0.5092 -0.2716 0.086 Uiso 1 calc . . R
C14 C -0.3649(2) 0.57300(18) -0.11509(19) 0.0679(6) Uani 1 d . . .
H14 H -0.4658 0.5514 -0.1017 0.082 Uiso 1 calc . . R
C10 C -0.2942(2) 1.07617(16) 0.11000(19) 0.0611(5) Uani 1 d . . .
H10 H -0.3410 1.0925 0.0418 0.073 Uiso 1 calc . . R
C9 C -0.3071(3) 1.14295(19) 0.2033(2) 0.0781(7) Uani 1 d . . .
H9 H -0.3634 1.2061 0.1980 0.094 Uiso 1 calc . . R
O3 O -0.3074(3) 0.5021(2) 0.29290(16) 0.1417(10) Uani 1 d . . .
C6 C -0.3357(4) 0.39506(19) 0.4833(3) 0.0975(9) Uani 1 d . . .
H6A H -0.4332 0.3870 0.4454 0.146 Uiso 1 calc . . GR
H6B H -0.3463 0.3762 0.5609 0.146 Uiso 1 calc . . GR
H6C H -0.2708 0.3443 0.4493 0.146 Uiso 1 calc . . GR
C5 C -0.3087(4) 0.8286(2) 0.6198(2) 0.1156(11) Uani 1 d . . .
H5A H -0.4026 0.8625 0.6258 0.173 Uiso 1 calc . . GR
H5B H -0.2265 0.8875 0.6254 0.173 Uiso 1 calc . . GR
H5C H -0.2982 0.7749 0.6793 0.173 Uiso 1 calc . . GR
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
C19 C24 C25 121.73(14) . . ?
C23 C24 C19 119.06(15) . . ?
C23 C24 C25 119.20(16) . . ?
C27 N1 C32 127.67(15) . . ?
C11 N1 C27 108.34(13) . . ?
C11 N1 C32 123.01(15) . . ?
N1 C27 C29 124.20(14) . . ?
C31 C27 N1 108.91(14) . . ?
C31 C27 C29 126.90(15) . . ?
C24 C19 C30 124.83(14) . . ?
C24 C19 C20 118.05(16) . . ?
C20 C19 C30 117.12(16) . . ?
C27 C31 C12 107.68(14) . . ?
C27 C31 C25 125.35(14) . . ?
C12 C31 C25 126.94(15) . . ?
H1A C1 H1B 107.8 . . ?
C25 C1 H1A 109.1 . . ?
C25 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 C25 112.58(14) . . ?
C11 C12 C31 106.60(15) . . ?
C7 C12 C31 134.20(16) . . ?
C7 C12 C11 119.20(16) . . ?
C19 C30 H30 115.5 . . ?
C29 C30 C19 129.03(16) . . ?
C29 C30 H30 115.5 . . ?
C27 C29 C18 119.11(14) . . ?
C30 C29 C27 121.31(15) . . ?
C30 C29 C18 119.54(15) . . ?
C24 C25 C1 111.80(13) . . ?
C24 C25 H25 107.1 . . ?
C31 C25 C24 109.65(13) . . ?
C31 C25 C1 113.62(13) . . ?
C31 C25 H25 107.1 . . ?
C1 C25 H25 107.1 . . ?
N1 C11 C12 108.47(14) . . ?
N1 C11 C10 129.94(17) . . ?
C10 C11 C12 121.59(17) . . ?
C3 O4 C6 116.68(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.79(19) . . ?
C21 C20 H20 119.1 . . ?
C17 C18 C29 121.48(16) . . ?
C13 C18 C29 120.51(15) . . ?
C13 C18 C17 118.01(17) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.37(19) . . ?
C22 C23 H23 119.3 . . ?
C1 C2 H2 107.4 . . ?
C4 C2 C1 111.75(14) . . ?
C4 C2 H2 107.4 . . ?
C4 C2 C3 113.15(15) . . ?
C3 C2 C1 109.49(15) . . ?
C3 C2 H2 107.4 . . ?
C4 O2 C5 116.6(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.84(17) . . ?
C22 C21 H21 120.1 . . ?
O2 C4 C2 111.53(17) . . ?
O1 C4 C2 124.74(19) . . ?
O1 C4 O2 123.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.74(18) . . ?
C21 C22 H22 120.1 . . ?
C12 C7 H7 120.5 . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C13 H13 119.5 . . ?
C14 C13 C18 120.96(19) . . ?
C14 C13 H13 119.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
O4 C3 C2 113.59(16) . . ?
O3 C3 O4 123.0(2) . . ?
O3 C3 C2 123.5(2) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C11 C10 H10 121.3 . . ?
C9 C10 C11 117.5(2) . . ?
C9 C10 H10 121.3 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.76(19) . . ?
C10 C9 H9 119.1 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C24 C19 1.401(2) . ?
C24 C25 1.517(2) . ?
C24 C23 1.388(2) . ?
N1 C27 1.397(2) . ?
N1 C11 1.374(2) . ?
N1 C32 1.454(2) . ?
C27 C31 1.370(2) . ?
C27 C29 1.464(2) . ?
C19 C30 1.465(2) . ?
C19 C20 1.404(2) . ?
C31 C12 1.428(2) . ?
C31 C25 1.498(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C25 1.538(2) . ?
C1 C2 1.529(2) . ?
C12 C11 1.407(2) . ?
C12 C7 1.393(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.344(2) . ?
C29 C18 1.485(2) . ?
C25 H25 0.9800 . ?
C11 C10 1.395(2) . ?
O4 C3 1.299(2) . ?
O4 C6 1.455(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(3) . ?
C18 C17 1.387(3) . ?
C18 C13 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(3) . ?
C2 H2 0.9800 . ?
C2 C4 1.504(3) . ?
C2 C3 1.513(3) . ?
O2 C4 1.322(2) . ?
O2 C5 1.443(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(3) . ?
C4 O1 1.187(2) . ?
C22 H22 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.373(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.368(3) . ?
C3 O3 1.180(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.367(3) . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.368(3) . ?
C9 H9 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
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
C24 C19 C30 C29 36.2(3) . . . . ?
C24 C19 C20 C21 -4.5(3) . . . . ?
C24 C23 C22 C21 -1.9(3) . . . . ?
N1 C27 C31 C12 -0.31(17) . . . . ?
N1 C27 C31 C25 -178.31(13) . . . . ?
N1 C27 C29 C30 145.72(16) . . . . ?
N1 C27 C29 C18 -36.4(2) . . . . ?
N1 C11 C10 C9 -179.91(18) . . . . ?
C27 N1 C11 C12 -0.23(17) . . . . ?
C27 N1 C11 C10 -179.60(17) . . . . ?
C27 C31 C12 C11 0.16(17) . . . . ?
C27 C31 C12 C7 -179.76(17) . . . . ?
C27 C31 C25 C24 57.9(2) . . . . ?
C27 C31 C25 C1 -68.0(2) . . . . ?
C27 C29 C18 C17 132.94(17) . . . . ?
C27 C29 C18 C13 -46.9(2) . . . . ?
C19 C24 C25 C31 -60.01(19) . . . . ?
C19 C24 C25 C1 66.93(19) . . . . ?
C19 C24 C23 C22 -0.6(3) . . . . ?
C19 C30 C29 C27 -4.4(3) . . . . ?
C19 C30 C29 C18 177.73(16) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C31 C27 C29 C30 -33.9(2) . . . . ?
C31 C27 C29 C18 143.89(16) . . . . ?
C31 C12 C11 N1 0.05(17) . . . . ?
C31 C12 C11 C10 179.48(15) . . . . ?
C31 C12 C7 C8 179.91(19) . . . . ?
C1 C2 C4 O2 157.87(15) . . . . ?
C1 C2 C4 O1 -21.7(3) . . . . ?
C1 C2 C3 O4 110.35(18) . . . . ?
C1 C2 C3 O3 -69.2(3) . . . . ?
C12 C31 C25 C24 -119.67(17) . . . . ?
C12 C31 C25 C1 114.41(17) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C30 C19 C20 C21 175.24(16) . . . . ?
C30 C29 C18 C17 -49.2(2) . . . . ?
C30 C29 C18 C13 130.96(18) . . . . ?
C29 C27 C31 C12 179.40(14) . . . . ?
C29 C27 C31 C25 1.4(2) . . . . ?
C29 C18 C17 C16 -179.34(17) . . . . ?
C29 C18 C13 C14 179.04(18) . . . . ?
C25 C24 C19 C30 4.8(2) . . . . ?
C25 C24 C19 C20 -175.47(14) . . . . ?
C25 C24 C23 C22 178.54(16) . . . . ?
C25 C31 C12 C11 178.13(14) . . . . ?
C25 C31 C12 C7 -1.8(3) . . . . ?
C25 C1 C2 C4 -66.12(19) . . . . ?
C25 C1 C2 C3 167.72(15) . . . . ?
C11 N1 C27 C31 0.34(17) . . . . ?
C11 N1 C27 C29 -179.38(13) . . . . ?
C11 C12 C7 C8 0.0(3) . . . . ?
C11 C10 C9 C8 -0.4(3) . . . . ?
C20 C19 C30 C29 -143.54(18) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C18 C17 C16 C15 0.2(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C23 C24 C19 C30 -176.05(16) . . . . ?
C23 C24 C19 C20 3.6(2) . . . . ?
C23 C24 C25 C31 120.88(16) . . . . ?
C23 C24 C25 C1 -112.18(17) . . . . ?
C2 C1 C25 C24 173.61(13) . . . . ?
C2 C1 C25 C31 -61.63(19) . . . . ?
C4 C2 C3 O4 -15.0(2) . . . . ?
C4 C2 C3 O3 165.5(3) . . . . ?
C7 C12 C11 N1 179.98(14) . . . . ?
C7 C12 C11 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C32 N1 C27 C31 169.16(15) . . . . ?
C32 N1 C27 C29 -10.6(2) . . . . ?
C32 N1 C11 C12 -169.69(15) . . . . ?
C32 N1 C11 C10 10.9(3) . . . . ?
C17 C18 C13 C14 -0.8(3) . . . . ?
C17 C16 C15 C14 -0.7(3) . . . . ?
C13 C18 C17 C16 0.5(3) . . . . ?
C16 C15 C14 C13 0.4(3) . . . . ?
C3 C2 C4 O2 -78.0(2) . . . . ?
C3 C2 C4 O1 102.4(2) . . . . ?
C6 O4 C3 C2 -178.08(19) . . . . ?
C6 O4 C3 O3 1.4(4) . . . . ?
C5 O2 C4 C2 -179.26(18) . . . . ?
C5 O2 C4 O1 0.3(3) . . . . ?
