#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:26:16 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249470.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_7249470
loop_
_publ_author_name
'Kenguva, Gowtham'
'Rekha Rout, Smruti'
'Shaikh, Tabrez R.'
'Baidya, Debjani'
'Shelke, Nikita'
'Sanphui, Palash'
'Dandela, Rambabu'
_publ_section_title
;
 Structural insights into ketanserin salts with aliphatic acids and their
 physiochemical properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6260
_journal_page_last               6268
_journal_paper_doi               10.1039/D4CE00738G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C22 H23 F N3 O3, C4 H3 O4'
_chemical_formula_sum            'C26 H26 F N3 O7'
_chemical_formula_weight         511.50
_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   mixed
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-21 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.981(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0189(5)
_cell_length_b                   31.707(2)
_cell_length_c                   12.5009(7)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    298
_cell_measurement_theta_max      0.978
_cell_measurement_theta_min      0.974
_cell_volume                     2368.0(3)
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 quest photon detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0479
_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)+(0.0509P)²+0.9862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2961
_reflns_number_total             4869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00738g2.cif
_cod_data_source_block           ket_maleic_0m_a
_cod_depositor_comments
'Adding full bibliography for 7249468--7249471.cif.'
_cod_database_code               7249470
_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.
;
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C10(H10A,H10B), C15(H15A,H15B), C11(H11A,H11B), C9(H9A,H9B),
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C21(H21), C24(H24), C18(H18), C5(H5), C19(H19), C2(H2),
 C4(H4), C3(H3A)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O -0.1199(3) 0.66852(5) 0.15911(14) 0.0556(5) Uani 1 1 d . . . . .
N3 N 0.3037(3) 0.72365(6) 0.13050(14) 0.0359(4) Uani 1 1 d . . . . .
O6 O 0.3212(3) 0.68610(6) 0.33174(13) 0.0578(5) Uani 1 1 d . . . . .
O2 O 0.4707(3) 0.58978(6) 0.08425(16) 0.0670(6) Uani 1 1 d . . . . .
O3 O 0.0036(3) 0.83887(6) 0.31670(17) 0.0708(6) Uani 1 1 d . . . . .
N2 N 0.1672(3) 0.62758(6) 0.11624(14) 0.0409(5) Uani 1 1 d . . . . .
O4 O 0.5965(3) 0.63159(7) 0.38317(16) 0.0689(6) Uani 1 1 d . . . . .
H4A H 0.503996 0.649937 0.364228 0.103 Uiso 1 1 calc R U . . .
F1 F 0.7161(4) 0.98240(6) 0.40375(16) 0.0987(7) Uani 1 1 d . . . . .
N1 N -0.0546(4) 0.60639(6) 0.24697(17) 0.0482(5) Uani 1 1 d . . . . .
O7 O 0.0594(4) 0.71753(7) 0.41263(17) 0.0875(7) Uani 1 1 d . . . . .
C14 C 0.4385(4) 0.78409(7) 0.24895(18) 0.0418(5) Uani 1 1 d . . . . .
H14A H 0.567863 0.801744 0.270485 0.050 Uiso 1 1 calc R U . . .
H14B H 0.395391 0.770766 0.313168 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3739(4) 0.69019(7) 0.05644(18) 0.0430(6) Uani 1 1 d . . . . .
H10A H 0.510159 0.677087 0.090415 0.052 Uiso 1 1 calc R U . . .
H10B H 0.408405 0.703569 -0.009339 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5011(4) 0.75032(7) 0.17183(18) 0.0412(5) Uani 1 1 d . . . . .
H15A H 0.560745 0.763629 0.111526 0.049 Uiso 1 1 calc R U . . .
H15B H 0.617288 0.732496 0.208574 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1178(4) 0.75071(7) 0.07791(18) 0.0420(5) Uani 1 1 d . . . . .
H11A H -0.009971 0.733195 0.052510 0.050 Uiso 1 1 calc R U . . .
H11B H 0.166315 0.765044 0.016246 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2450(4) 0.81167(7) 0.19736(17) 0.0389(5) Uani 1 1 d . . . . .
H13 H 0.293805 0.826545 0.135566 0.047 Uiso 1 1 calc R U . . .
C7 C -0.0122(4) 0.63598(7) 0.17370(18) 0.0429(5) Uani 1 1 d . . . . .
O5 O 0.6609(4) 0.58649(8) 0.5162(2) 0.0974(8) Uani 1 1 d . . . . .
C9 C 0.2022(4) 0.65624(7) 0.02728(17) 0.0432(6) Uani 1 1 d . . . . .
H9A H 0.060662 0.669526 0.001418 0.052 Uiso 1 1 calc R U . . .
H9B H 0.248161 0.639706 -0.031518 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3227(4) 0.88079(7) 0.30710(17) 0.0415(5) Uani 1 1 d . . . . .
C16 C 0.1772(4) 0.84391(7) 0.27652(19) 0.0442(6) Uani 1 1 d . . . . .
C12 C 0.0506(4) 0.78282(7) 0.15713(19) 0.0432(5) Uani 1 1 d . . . . .
H12A H -0.000797 0.768341 0.217924 0.052 Uiso 1 1 calc R U . . .
H12B H -0.072518 0.799645 0.122735 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0710(4) 0.57034(7) 0.26967(18) 0.0446(6) Uani 1 1 d . . . . .
C1 C 0.2558(4) 0.56329(7) 0.21624(19) 0.0453(6) Uani 1 1 d . . . . .
C22 C 0.5099(4) 0.89043(7) 0.25664(19) 0.0489(6) Uani 1 1 d . . . . .
H22 H 0.545948 0.873653 0.200211 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3115(4) 0.59312(7) 0.13491(19) 0.0453(6) Uani 1 1 d . . . . .
C25 C 0.1630(5) 0.64952(9) 0.47070(19) 0.0555(7) Uani 1 1 d . . . . .
H25 H 0.029079 0.647120 0.500328 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6426(5) 0.92461(8) 0.2895(2) 0.0587(7) Uani 1 1 d . . . . .
H21 H 0.768253 0.931020 0.256003 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3097(5) 0.61863(9) 0.49699(19) 0.0562(7) Uani 1 1 d . . . . .
H24 H 0.261970 0.598327 0.542819 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1799(5) 0.68734(8) 0.40119(19) 0.0525(6) Uani 1 1 d . . . . .
C18 C 0.2709(5) 0.90654(8) 0.3908(2) 0.0532(7) Uani 1 1 d . . . . .
H18 H 0.145754 0.900556 0.425023 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0176(5) 0.54187(8) 0.3473(2) 0.0596(7) Uani 1 1 d . . . . .
H5 H -0.106816 0.546428 0.383153 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4029(5) 0.94076(8) 0.4236(2) 0.0642(8) Uani 1 1 d . . . . .
H19 H 0.368318 0.957979 0.479450 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5855(5) 0.94879(8) 0.3720(2) 0.0619(7) Uani 1 1 d . . . . .
C23 C 0.5356(5) 0.61117(9) 0.4656(2) 0.0584(7) Uani 1 1 d . . . . .
C2 C 0.3886(5) 0.52776(8) 0.2415(2) 0.0635(8) Uani 1 1 d . . . . .
H2 H 0.513763 0.523012 0.206269 0.076 Uiso 1 1 calc R U . . .
C4 C 0.1498(6) 0.50704(9) 0.3705(2) 0.0703(9) Uani 1 1 d . . . . .
H4 H 0.114006 0.487997 0.422353 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3351(6) 0.49984(9) 0.3180(2) 0.0739(9) Uani 1 1 d . . . . .
H3A H 0.423442 0.476102 0.334541 0.089 Uiso 1 1 calc R U . . .
H3 H 0.252(4) 0.7110(8) 0.191(2) 0.063(8) Uiso 1 1 d . . . . .
H1 H -0.165(5) 0.6115(9) 0.284(2) 0.077(10) 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'
F F 0.0171 0.0103 '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
C10 N3 H3 109.8(16) . . ?
C15 N3 C10 109.91(17) . . ?
C15 N3 H3 106.7(16) . . ?
C11 N3 C10 112.66(17) . . ?
C11 N3 C15 110.32(17) . . ?
C11 N3 H3 107.2(16) . . ?
C7 N2 C9 117.59(19) . . ?
C7 N2 C8 124.63(19) . . ?
C8 N2 C9 117.75(18) . . ?
C23 O4 H4A 109.5 . . ?
C7 N1 C6 124.6(2) . . ?
C7 N1 H1 117(2) . . ?
C6 N1 H1 119(2) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C15 C14 C13 111.67(18) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
N3 C10 H10A 108.6 . . ?
N3 C10 H10B 108.6 . . ?
N3 C10 C9 114.71(18) . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
N3 C15 C14 111.66(18) . . ?
N3 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N3 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
N3 C11 C12 110.12(18) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C14 C13 H13 108.7 . . ?
C16 C13 C14 111.20(18) . . ?
C16 C13 H13 108.7 . . ?
C16 C13 C12 111.36(18) . . ?
C12 C13 C14 108.07(18) . . ?
C12 C13 H13 108.7 . . ?
O1 C7 N2 121.0(2) . . ?
O1 C7 N1 123.0(2) . . ?
N1 C7 N2 115.9(2) . . ?
N2 C9 C10 114.56(18) . . ?
N2 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C22 C17 C16 122.8(2) . . ?
C22 C17 C18 118.7(2) . . ?
C18 C17 C16 118.5(2) . . ?
O3 C16 C13 119.5(2) . . ?
O3 C16 C17 120.3(2) . . ?
C17 C16 C13 120.2(2) . . ?
C11 C12 C13 111.44(19) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C6 C1 119.1(2) . . ?
N1 C6 C5 120.9(2) . . ?
C1 C6 C5 119.9(2) . . ?
C6 C1 C8 119.9(2) . . ?
C6 C1 C2 119.6(2) . . ?
C2 C1 C8 120.5(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
O2 C8 N2 119.6(2) . . ?
O2 C8 C1 124.7(2) . . ?
N2 C8 C1 115.6(2) . . ?
C24 C25 H25 114.9 . . ?
C24 C25 C26 130.1(2) . . ?
C26 C25 H25 114.9 . . ?
C22 C21 H21 120.8 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.8 . . ?
C25 C24 H24 114.6 . . ?
C25 C24 C23 130.9(2) . . ?
C23 C24 H24 114.6 . . ?
O6 C26 C25 117.8(2) . . ?
O7 C26 O6 123.6(3) . . ?
O7 C26 C25 118.6(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
F1 C20 C21 118.3(3) . . ?
F1 C20 C19 118.7(2) . . ?
C21 C20 C19 123.0(3) . . ?
O4 C23 C24 119.0(2) . . ?
O5 C23 O4 121.0(3) . . ?
O5 C23 C24 119.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
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 C7 1.220(3) . ?
N3 C10 1.502(3) . ?
N3 C15 1.498(3) . ?
N3 C11 1.497(3) . ?
N3 H3 0.94(3) . ?
O6 C26 1.288(3) . ?
O2 C8 1.216(3) . ?
O3 C16 1.224(3) . ?
N2 C7 1.393(3) . ?
N2 C9 1.471(3) . ?
N2 C8 1.398(3) . ?
O4 H4A 0.8200 . ?
O4 C23 1.307(3) . ?
F1 C20 1.355(3) . ?
N1 C7 1.357(3) . ?
N1 C6 1.380(3) . ?
N1 H1 0.87(3) . ?
O7 C26 1.220(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(3) . ?
C14 C13 1.534(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.506(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(3) . ?
C13 H13 0.9800 . ?
C13 C16 1.513(3) . ?
C13 C12 1.522(3) . ?
O5 C23 1.211(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 C16 1.483(3) . ?
C17 C22 1.391(3) . ?
C17 C18 1.392(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 C1 1.384(3) . ?
C6 C5 1.391(3) . ?
C1 C8 1.457(3) . ?
C1 C2 1.395(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.333(4) . ?
C25 C26 1.492(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.363(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.479(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(4) . ?
C3 H3A 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
N3 C10 C9 N2 -70.2(3) . . . . ?
N3 C11 C12 C13 60.5(2) . . . . ?
N1 C6 C1 C8 -1.8(3) . . . . ?
N1 C6 C1 C2 177.6(2) . . . . ?
N1 C6 C5 C4 -177.9(3) . . . . ?
C14 C13 C16 O3 -105.5(3) . . . . ?
C14 C13 C16 C17 73.0(3) . . . . ?
C14 C13 C12 C11 -57.8(2) . . . . ?
C10 N3 C15 C14 -178.86(18) . . . . ?
C10 N3 C11 C12 178.40(18) . . . . ?
C15 N3 C10 C9 168.39(19) . . . . ?
C15 N3 C11 C12 -58.4(2) . . . . ?
C15 C14 C13 C16 177.43(18) . . . . ?
C15 C14 C13 C12 54.9(2) . . . . ?
C11 N3 C10 C9 -68.1(2) . . . . ?
C11 N3 C15 C14 56.3(2) . . . . ?
C13 C14 C15 N3 -55.5(2) . . . . ?
C7 N2 C9 C10 97.0(2) . . . . ?
C7 N2 C8 O2 -176.0(2) . . . . ?
C7 N2 C8 C1 4.0(3) . . . . ?
C7 N1 C6 C1 0.9(4) . . . . ?
C7 N1 C6 C5 179.1(2) . . . . ?
C9 N2 C7 O1 -8.3(3) . . . . ?
C9 N2 C7 N1 172.89(19) . . . . ?
C9 N2 C8 O2 6.2(3) . . . . ?
C9 N2 C8 C1 -173.81(19) . . . . ?
C17 C22 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C16 C13 C12 C11 179.84(18) . . . . ?
C16 C17 C22 C21 -178.7(2) . . . . ?
C16 C17 C18 C19 178.9(2) . . . . ?
C12 C13 C16 O3 15.1(3) . . . . ?
C12 C13 C16 C17 -166.4(2) . . . . ?
C6 N1 C7 O1 -176.4(2) . . . . ?
C6 N1 C7 N2 2.3(3) . . . . ?
C6 C1 C8 O2 179.6(3) . . . . ?
C6 C1 C8 N2 -0.5(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C22 C17 C16 O3 -173.5(2) . . . . ?
C22 C17 C16 C13 7.9(3) . . . . ?
C22 C17 C18 C19 -0.3(4) . . . . ?
C22 C21 C20 F1 -179.8(3) . . . . ?
C22 C21 C20 C19 -0.1(5) . . . . ?
C8 N2 C7 O1 173.8(2) . . . . ?
C8 N2 C7 N1 -4.9(3) . . . . ?
C8 N2 C9 C10 -85.0(2) . . . . ?
C8 C1 C2 C3 -180.0(3) . . . . ?
C25 C24 C23 O4 -16.0(5) . . . . ?
C25 C24 C23 O5 163.8(3) . . . . ?
C24 C25 C26 O6 21.8(4) . . . . ?
C24 C25 C26 O7 -158.5(3) . . . . ?
C26 C25 C24 C23 -0.8(5) . . . . ?
C18 C17 C16 O3 7.3(4) . . . . ?
C18 C17 C16 C13 -171.3(2) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C18 C19 C20 F1 180.0(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C5 C6 C1 C8 180.0(2) . . . . ?
C5 C6 C1 C2 -0.6(4) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C2 C1 C8 O2 0.1(4) . . . . ?
C2 C1 C8 N2 -179.9(2) . . . . ?
