#------------------------------------------------------------------------------
#$Date: 2022-01-11 23:52:00 +0100 (mar 11 de ene de 2022) $
#$Revision: 271987 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/95/7129539.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_7129539
loop_
_publ_author_name
'Bhajammanavar, Vinod'
'Mallik, Sumitava'
'Choutipalli, Venkata Surya Kumar'
'Subramanian, Venkatesan'
'Baidya, Mahiuddin'
_publ_section_title
;
 Diastereoselective access to [4,4]-carbospirocycles: governance of
 thermodynamic enolates with organocatalyst in vinylogous cascade
 annulation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06544K
_journal_year                    2022
_chemical_formula_sum            'C25 H20 N2 O3'
_chemical_formula_weight         396.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.829(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5635(6)
_cell_length_b                   6.7073(3)
_cell_length_c                   15.8118(8)
_cell_measurement_reflns_used    2475
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.47
_cell_volume                     1014.15(9)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
; 
 Flack x determined using 965 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.3(7)
_refine_ls_extinction_coef       0.037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0397
_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)+(0.0388P)²+0.0483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2715
_reflns_number_total             3558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06544k2.cif
_cod_data_source_block           1090
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7129539
_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   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.6521(3) 0.5406(5) 0.3619(2) 0.0552(9) Uani 1 1 d . . . . .
H1A H 0.6850 0.6772 0.3654 0.066 Uiso 1 1 calc R U . . .
H1B H 0.5985 0.5261 0.3097 0.066 Uiso 1 1 calc R U . . .
C2 C 0.6299(4) 0.4755(5) 0.5093(2) 0.0529(8) Uani 1 1 d . . . . .
C3 C 0.5441(4) 0.4856(5) 0.5796(2) 0.0690(11) Uani 1 1 d . . . . .
H3 H 0.4488 0.5094 0.5729 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6014(5) 0.4601(6) 0.6586(2) 0.0766(12) Uani 1 1 d . . . . .
H4 H 0.5436 0.4638 0.7054 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7418(4) 0.4291(6) 0.6704(2) 0.0706(10) Uani 1 1 d . . . . .
H5 H 0.7791 0.4143 0.7247 0.085 Uiso 1 1 calc R U . . .
C6 C 0.8271(3) 0.4200(5) 0.60158(17) 0.0569(8) Uani 1 1 d . . . . .
H6 H 0.9226 0.4001 0.6096 0.068 Uiso 1 1 calc R U . . .
C7 C 0.7727(3) 0.4403(5) 0.51926(17) 0.0434(7) Uani 1 1 d . . . . .
C8 C 0.8548(3) 0.4217(4) 0.44364(15) 0.0399(6) Uani 1 1 d . . . . .
C9 C 0.9936(3) 0.4207(5) 0.43087(16) 0.0409(6) Uani 1 1 d . . . . .
C10 C 1.0252(3) 0.4148(5) 0.34034(16) 0.0455(7) Uani 1 1 d . . . . .
C11 C 0.8854(3) 0.4248(5) 0.29201(16) 0.0421(7) Uani 1 1 d . . . . .
C12 C 0.7759(3) 0.4002(4) 0.36110(16) 0.0427(7) Uani 1 1 d . . . . .
H12 H 0.7398 0.2637 0.3579 0.051 Uiso 1 1 calc R U . . .
C13 C 1.1029(3) 0.4309(5) 0.49294(18) 0.0462(7) Uani 1 1 d . . . . .
C14 C 0.8826(4) 0.2552(5) 0.22632(19) 0.0508(9) Uani 1 1 d . . . . .
C15 C 0.9249(4) 0.3299(5) 0.14017(19) 0.0557(9) Uani 1 1 d . . . . .
C16 C 0.9498(4) 0.5510(5) 0.1554(2) 0.0569(9) Uani 1 1 d . . . . .
C17 C 0.8839(4) 0.6132(5) 0.23734(19) 0.0509(9) Uani 1 1 d . . . . .
H17A H 0.7889 0.6595 0.2276 0.061 Uiso 1 1 calc R U . . .
H17B H 0.9375 0.7190 0.2643 0.061 Uiso 1 1 calc R U . . .
C18 C 1.0556(5) 0.2225(6) 0.1091(3) 0.0800(13) Uani 1 1 d . . . . .
H18A H 1.1306 0.2405 0.1494 0.120 Uiso 1 1 calc R U . . .
H18B H 1.0823 0.2767 0.0555 0.120 Uiso 1 1 calc R U . . .
H18C H 1.0361 0.0828 0.1029 0.120 Uiso 1 1 calc R U . . .
C19 C 0.8032(4) 0.2978(6) 0.07520(19) 0.0704(11) Uani 1 1 d . . . . .
H19A H 0.8332 0.3461 0.0206 0.084 Uiso 1 1 calc R U . . .
H19B H 0.7867 0.1557 0.0698 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6668(4) 0.3971(6) 0.09579(18) 0.0635(10) Uani 1 1 d . . . . .
C21 C 0.6359(5) 0.5872(8) 0.0684(2) 0.0842(13) Uani 1 1 d . . . . .
H21 H 0.7006 0.6566 0.0364 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5096(7) 0.6766(9) 0.0880(3) 0.1141(19) Uani 1 1 d . . . . .
H22 H 0.4894 0.8051 0.0695 0.137 Uiso 1 1 calc R U . . .
C23 C 0.4139(6) 0.5717(14) 0.1356(4) 0.119(2) Uani 1 1 d . . . . .
H23 H 0.3290 0.6301 0.1493 0.143 Uiso 1 1 calc R U . . .
C24 C 0.4439(6) 0.3828(11) 0.1623(3) 0.1055(17) Uani 1 1 d . . . . .
H24 H 0.3792 0.3123 0.1939 0.127 Uiso 1 1 calc R U . . .
C25 C 0.5686(5) 0.2976(7) 0.1427(2) 0.0778(12) Uani 1 1 d . . . . .
H25 H 0.5879 0.1690 0.1615 0.093 Uiso 1 1 calc R U . . .
N1 N 1.1935(3) 0.4393(5) 0.54031(18) 0.0664(8) Uani 1 1 d . . . . .
O1 O 0.5648(2) 0.4984(4) 0.43232(15) 0.0659(7) Uani 1 1 d . . . . .
N2 N 1.1415(3) 0.4111(6) 0.30246(18) 0.0659(8) Uani 1 1 d . . . . .
O3 O 0.8486(3) 0.0870(4) 0.24282(15) 0.0800(8) Uani 1 1 d . . . . .
O4 O 1.0106(3) 0.6601(4) 0.10758(17) 0.0868(9) Uani 1 1 d . . . . .
H1N H 1.212(4) 0.413(7) 0.338(2) 0.080(12) 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'
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
O1 C1 C12 110.4(3) . . ?
O1 C1 H1A 109.6 . . ?
C12 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C12 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C7 123.6(3) . . ?
O1 C2 C3 116.0(3) . . ?
C7 C2 C3 120.4(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 118.2(3) . . ?
C2 C7 C8 117.7(3) . . ?
C6 C7 C8 124.1(3) . . ?
C9 C8 C7 132.4(3) . . ?
C9 C8 C12 110.7(2) . . ?
C7 C8 C12 117.0(3) . . ?
C8 C9 C13 127.7(2) . . ?
C8 C9 C10 111.3(2) . . ?
C13 C9 C10 120.9(3) . . ?
N2 C10 C9 130.8(3) . . ?
N2 C10 C11 121.9(3) . . ?
C9 C10 C11 107.2(2) . . ?
C17 C11 C10 108.6(2) . . ?
C17 C11 C12 119.3(2) . . ?
C10 C11 C12 103.9(2) . . ?
C17 C11 C14 103.2(2) . . ?
C10 C11 C14 108.1(2) . . ?
C12 C11 C14 113.3(2) . . ?
C8 C12 C1 108.4(2) . . ?
C8 C12 C11 105.6(2) . . ?
C1 C12 C11 118.8(2) . . ?
C8 C12 H12 107.9 . . ?
C1 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
N1 C13 C9 177.6(3) . . ?
O3 C14 C15 125.6(3) . . ?
O3 C14 C11 123.2(3) . . ?
C15 C14 C11 111.1(3) . . ?
C14 C15 C16 102.9(3) . . ?
C14 C15 C18 111.3(3) . . ?
C16 C15 C18 112.5(3) . . ?
C14 C15 C19 110.0(3) . . ?
C16 C15 C19 110.7(3) . . ?
C18 C15 C19 109.3(3) . . ?
O4 C16 C17 125.5(3) . . ?
O4 C16 C15 124.6(3) . . ?
C17 C16 C15 109.8(3) . . ?
C16 C17 C11 104.8(3) . . ?
C16 C17 H17A 110.8 . . ?
C11 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C11 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C15 116.0(3) . . ?
C20 C19 H19A 108.3 . . ?
C15 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C15 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C25 C20 C21 118.2(4) . . ?
C25 C20 C19 120.2(4) . . ?
C21 C20 C19 121.6(4) . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.1(6) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 121.7(5) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C2 O1 C1 116.9(3) . . ?
C10 N2 H1N 112(2) . . ?
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 O1 1.430(4) . ?
C1 C12 1.513(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.367(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.446(4) . ?
C8 C9 1.345(4) . ?
C8 C12 1.505(4) . ?
C9 C13 1.425(4) . ?
C9 C10 1.468(4) . ?
C10 N2 1.271(4) . ?
C10 C11 1.532(4) . ?
C11 C17 1.531(4) . ?
C11 C12 1.533(4) . ?
C11 C14 1.540(4) . ?
C12 H12 0.9800 . ?
C13 N1 1.138(4) . ?
C14 O3 1.204(4) . ?
C14 C15 1.512(4) . ?
C15 C16 1.520(5) . ?
C15 C18 1.530(5) . ?
C15 C19 1.556(5) . ?
C16 O4 1.207(4) . ?
C16 C17 1.508(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.378(5) . ?
C20 C21 1.377(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N2 H1N 0.87(4) . ?
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
O1 C2 C3 C4 178.7(3) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
O1 C2 C7 C6 179.8(3) . . . . ?
C3 C2 C7 C6 -1.4(5) . . . . ?
O1 C2 C7 C8 -1.7(5) . . . . ?
C3 C2 C7 C8 177.0(3) . . . . ?
C5 C6 C7 C2 1.8(5) . . . . ?
C5 C6 C7 C8 -176.5(3) . . . . ?
C2 C7 C8 C9 167.4(3) . . . . ?
C6 C7 C8 C9 -14.3(6) . . . . ?
C2 C7 C8 C12 -12.1(4) . . . . ?
C6 C7 C8 C12 166.2(3) . . . . ?
C7 C8 C9 C13 2.7(6) . . . . ?
C12 C8 C9 C13 -177.7(3) . . . . ?
C7 C8 C9 C10 -175.1(3) . . . . ?
C12 C8 C9 C10 4.4(4) . . . . ?
C8 C9 C10 N2 -179.6(4) . . . . ?
C13 C9 C10 N2 2.4(6) . . . . ?
C8 C9 C10 C11 3.4(4) . . . . ?
C13 C9 C10 C11 -174.6(3) . . . . ?
N2 C10 C11 C17 -58.7(4) . . . . ?
C9 C10 C11 C17 118.6(3) . . . . ?
N2 C10 C11 C12 173.3(3) . . . . ?
C9 C10 C11 C12 -9.4(3) . . . . ?
N2 C10 C11 C14 52.6(4) . . . . ?
C9 C10 C11 C14 -130.0(3) . . . . ?
C9 C8 C12 C1 -138.7(3) . . . . ?
C7 C8 C12 C1 41.0(4) . . . . ?
C9 C8 C12 C11 -10.4(3) . . . . ?
C7 C8 C12 C11 169.3(2) . . . . ?
O1 C1 C12 C8 -57.7(3) . . . . ?
O1 C1 C12 C11 -178.1(2) . . . . ?
C17 C11 C12 C8 -109.4(3) . . . . ?
C10 C11 C12 C8 11.6(3) . . . . ?
C14 C11 C12 C8 128.7(3) . . . . ?
C17 C11 C12 C1 12.4(4) . . . . ?
C10 C11 C12 C1 133.5(3) . . . . ?
C14 C11 C12 C1 -109.5(3) . . . . ?
C17 C11 C14 O3 -161.0(4) . . . . ?
C10 C11 C14 O3 84.1(4) . . . . ?
C12 C11 C14 O3 -30.5(5) . . . . ?
C17 C11 C14 C15 17.9(3) . . . . ?
C10 C11 C14 C15 -97.1(3) . . . . ?
C12 C11 C14 C15 148.4(3) . . . . ?
O3 C14 C15 C16 177.5(4) . . . . ?
C11 C14 C15 C16 -1.4(4) . . . . ?
O3 C14 C15 C18 -61.8(5) . . . . ?
C11 C14 C15 C18 119.4(3) . . . . ?
O3 C14 C15 C19 59.5(5) . . . . ?
C11 C14 C15 C19 -119.3(3) . . . . ?
C14 C15 C16 O4 165.0(3) . . . . ?
C18 C15 C16 O4 45.1(5) . . . . ?
C19 C15 C16 O4 -77.5(5) . . . . ?
C14 C15 C16 C17 -16.5(4) . . . . ?
C18 C15 C16 C17 -136.5(3) . . . . ?
C19 C15 C16 C17 101.0(3) . . . . ?
O4 C16 C17 C11 -153.5(4) . . . . ?
C15 C16 C17 C11 28.1(3) . . . . ?
C10 C11 C17 C16 87.7(3) . . . . ?
C12 C11 C17 C16 -153.7(3) . . . . ?
C14 C11 C17 C16 -26.9(3) . . . . ?
C14 C15 C19 C20 58.4(4) . . . . ?
C16 C15 C19 C20 -54.7(4) . . . . ?
C18 C15 C19 C20 -179.1(3) . . . . ?
C15 C19 C20 C25 -90.0(4) . . . . ?
C15 C19 C20 C21 90.3(4) . . . . ?
C25 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 C22 -180.0(4) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C20 -0.2(7) . . . . ?
C21 C20 C25 C24 -0.2(6) . . . . ?
C19 C20 C25 C24 -179.8(4) . . . . ?
C7 C2 O1 C1 -17.1(4) . . . . ?
C3 C2 O1 C1 164.2(3) . . . . ?
C12 C1 O1 C2 47.3(4) . . . . ?
