#------------------------------------------------------------------------------
#$Date: 2023-07-21 00:56:36 +0300 (Fri, 21 Jul 2023) $
#$Revision: 285297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131910.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_7131910
loop_
_publ_author_name
'Roy, Shantonu'
'Karmakar, Sudip'
'Mondal, Imtiaj'
'Naskar, Koushik'
'Sarkar, Writhabrata'
'Deb, Indubhusan'
_publ_section_title
;
 Electrochemical C(sp³)-C(sp³) cross-dehydrogenative
 coupling: enabling access to 9-substituted fluorescent acridanes.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9074
_journal_page_last               9077
_journal_paper_doi               10.1039/d3cc02127k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C24 H21 N O3'
_chemical_formula_sum            'C24 H21 N O3'
_chemical_formula_weight         371.42
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.484(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5269(9)
_cell_length_b                   9.3422(6)
_cell_length_c                   15.1324(10)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.99
_cell_measurement_theta_min      5.12
_cell_volume                     1842.9(2)
_computing_cell_refinement       'Bruker SAINT V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III (1)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27657
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        65.099
_diffrn_reflns_theta_max         65.099
_diffrn_reflns_theta_min         3.898
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0940 after correction.
The Ratio of minimum to maximum transmission is 0.7057.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0483
_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)+(0.0792P)²+0.6499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2999
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02127k2.cif
_cod_data_source_block           sr_03_55_0m_a
_cod_database_code               7131910
_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_max   0.872
_shelx_estimated_absorpt_t_min   0.790
_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:
 C11C(H11C), C16C(H16C)
2.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB)
2.c Aromatic/amide H refined with riding coordinates:
 C12C(H12C), C7C(H7C), C14C(H14C), C23C(H23C), C4C(H4C), C5C(H5C), C15C(H15C),
 C13C(H13C), C6C(H6C), C21C(H21C), C22C(H22C)
2.d Idealised Me refined as rotating group:
 C24C(H24A,H24B,H24C), C2C(H2CA,H2CB,H2CC)
;
_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
O1O O 0.38161(7) 0.64421(10) 0.68592(6) 0.0179(3) Uani 1 1 d . . . . .
O3O O 0.30181(8) 0.51226(11) 0.51909(7) 0.0235(3) Uani 1 1 d . . . . .
O2O O 0.56115(7) 0.92625(11) 0.75980(7) 0.0229(3) Uani 1 1 d . . . . .
N1N N 0.42858(9) 0.36245(13) 0.82535(8) 0.0201(3) Uani 1 1 d . . . . .
C3C C 0.55575(10) 0.54896(15) 0.83132(9) 0.0181(3) Uani 1 1 d . . . . .
C19C C 0.41725(10) 0.67408(15) 0.61157(9) 0.0176(3) Uani 1 1 d . . . . .
C18C C 0.49184(10) 0.77924(15) 0.62541(9) 0.0185(3) Uani 1 1 d . . . . .
C17C C 0.50584(10) 0.83084(15) 0.71867(10) 0.0181(3) Uani 1 1 d . . . . .
C20C C 0.37862(11) 0.60893(15) 0.52615(10) 0.0199(3) Uani 1 1 d . . . . .
C9C C 0.37362(10) 0.45155(15) 0.87026(9) 0.0188(3) Uani 1 1 d . . . . .
C8C C 0.52486(10) 0.40521(15) 0.81676(9) 0.0187(3) Uani 1 1 d . . . . .
C11C C 0.48169(10) 0.66101(15) 0.84682(9) 0.0178(3) Uani 1 1 d . . . . .
H11C H 0.521264 0.731225 0.892672 0.021 Uiso 1 1 calc R U . . .
C16C C 0.43182(10) 0.74325(14) 0.75770(9) 0.0178(3) Uani 1 1 d . . . . .
H16C H 0.378778 0.809392 0.769778 0.021 Uiso 1 1 calc R U . . .
C10C C 0.39979(10) 0.59626(15) 0.88521(9) 0.0180(3) Uani 1 1 d . . . . .
C12C C 0.34510(11) 0.68270(16) 0.93023(10) 0.0216(3) Uani 1 1 d . . . . .
H12C H 0.363902 0.780444 0.940841 0.026 Uiso 1 1 calc R U . . .
C7C C 0.59317(11) 0.30685(16) 0.79491(9) 0.0214(3) Uani 1 1 d . . . . .
H7C H 0.573502 0.209427 0.784177 0.026 Uiso 1 1 calc R U . . .
C14C C 0.23771(11) 0.48707(17) 0.94514(10) 0.0232(3) Uani 1 1 d . . . . .
H14C H 0.181973 0.449499 0.964969 0.028 Uiso 1 1 calc R U . . .
C23C C 0.53359(11) 0.82347(16) 0.55413(10) 0.0230(3) Uani 1 1 d . . . . .
H23C H 0.584901 0.895532 0.563451 0.028 Uiso 1 1 calc R U . . .
C4C C 0.65356(11) 0.58898(16) 0.82732(9) 0.0210(3) Uani 1 1 d . . . . .
H4C H 0.674889 0.685472 0.839818 0.025 Uiso 1 1 calc R U . . .
C5C C 0.72075(11) 0.49120(17) 0.80548(10) 0.0232(3) Uani 1 1 d . . . . .
H5C H 0.786929 0.520188 0.802027 0.028 Uiso 1 1 calc R U . . .
C15C C 0.29204(11) 0.39803(16) 0.90153(10) 0.0219(3) Uani 1 1 d . . . . .
H15C H 0.273823 0.299833 0.892755 0.026 Uiso 1 1 calc R U . . .
C13C C 0.26378(11) 0.62973(17) 0.96002(10) 0.0243(3) Uani 1 1 d . . . . .
H13C H 0.226681 0.690409 0.990106 0.029 Uiso 1 1 calc R U . . .
C6C C 0.68905(11) 0.35060(16) 0.78887(10) 0.0235(3) Uani 1 1 d . . . . .
H6C H 0.733819 0.282833 0.773043 0.028 Uiso 1 1 calc R U . . .
C21C C 0.42046(11) 0.65222(16) 0.45600(10) 0.0241(3) Uani 1 1 d . . . . .
H21C H 0.396848 0.609471 0.397154 0.029 Uiso 1 1 calc R U . . .
C24C C 0.25306(12) 0.46364(17) 0.42827(10) 0.0278(4) Uani 1 1 d . . . . .
H24A H 0.228389 0.546202 0.388560 0.042 Uiso 1 1 calc R U . . .
H24B H 0.194971 0.401797 0.429652 0.042 Uiso 1 1 calc R U . . .
H24C H 0.302425 0.409592 0.404380 0.042 Uiso 1 1 calc R U . . .
C22C C 0.49697(12) 0.75794(17) 0.47038(10) 0.0257(4) Uani 1 1 d . . . . .
H22C H 0.524097 0.784839 0.421000 0.031 Uiso 1 1 calc R U . . .
C1C C 0.39212(12) 0.21649(16) 0.80231(10) 0.0257(4) Uani 1 1 d . . . . .
H1CA H 0.417189 0.182726 0.750160 0.031 Uiso 1 1 calc R U . . .
H1CB H 0.316224 0.217398 0.782058 0.031 Uiso 1 1 calc R U . . .
C2C C 0.42658(14) 0.11057(17) 0.88164(12) 0.0334(4) Uani 1 1 d . . . . .
H2CA H 0.392110 0.018544 0.864245 0.050 Uiso 1 1 calc R U . . .
H2CB H 0.408707 0.148186 0.935836 0.050 Uiso 1 1 calc R U . . .
H2CC H 0.501013 0.097121 0.895678 0.050 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C19C O1O C16C 106.79(10) . . ?
C20C O3O C24C 115.67(11) . . ?
C9C N1N C1C 118.67(12) . . ?
C8C N1N C9C 120.04(12) . . ?
C8C N1N C1C 120.47(12) . . ?
C8C C3C C11C 120.31(12) . . ?
C4C C3C C8C 119.73(13) . . ?
C4C C3C C11C 119.89(13) . . ?
O1O C19C C18C 115.08(12) . . ?
O1O C19C C20C 123.07(13) . . ?
C18C C19C C20C 121.78(13) . . ?
C19C C18C C17C 106.43(12) . . ?
C19C C18C C23C 121.23(13) . . ?
C23C C18C C17C 132.18(13) . . ?
O2O C17C C18C 129.73(13) . . ?
O2O C17C C16C 124.67(13) . . ?
C18C C17C C16C 105.56(11) . . ?
O3O C20C C19C 116.82(13) . . ?
O3O C20C C21C 126.29(13) . . ?
C21C C20C C19C 116.86(13) . . ?
C10C C9C N1N 120.39(12) . . ?
C10C C9C C15C 118.49(13) . . ?
C15C C9C N1N 121.12(13) . . ?
N1N C8C C3C 120.16(12) . . ?
N1N C8C C7C 121.45(13) . . ?
C7C C8C C3C 118.38(13) . . ?
C3C C11C H11C 107.9 . . ?
C3C C11C C16C 111.28(11) . . ?
C16C C11C H11C 107.9 . . ?
C10C C11C C3C 111.58(11) . . ?
C10C C11C H11C 107.9 . . ?
C10C C11C C16C 109.99(11) . . ?
O1O C16C C17C 106.04(10) . . ?
O1O C16C C11C 110.19(11) . . ?
O1O C16C H16C 108.4 . . ?
C17C C16C C11C 115.20(11) . . ?
C17C C16C H16C 108.4 . . ?
C11C C16C H16C 108.4 . . ?
C9C C10C C11C 120.33(12) . . ?
C12C C10C C9C 119.68(13) . . ?
C12C C10C C11C 119.83(13) . . ?
C10C C12C H12C 119.2 . . ?
C13C C12C C10C 121.61(13) . . ?
C13C C12C H12C 119.2 . . ?
C8C C7C H7C 119.7 . . ?
C6C C7C C8C 120.59(14) . . ?
C6C C7C H7C 119.7 . . ?
C15C C14C H14C 119.6 . . ?
C13C C14C H14C 119.6 . . ?
C13C C14C C15C 120.74(14) . . ?
C18C C23C H23C 121.4 . . ?
C22C C23C C18C 117.15(14) . . ?
C22C C23C H23C 121.4 . . ?
C3C C4C H4C 119.2 . . ?
C5C C4C C3C 121.57(14) . . ?
C5C C4C H4C 119.2 . . ?
C4C C5C H5C 120.8 . . ?
C6C C5C C4C 118.47(14) . . ?
C6C C5C H5C 120.8 . . ?
C9C C15C H15C 119.7 . . ?
C14C C15C C9C 120.70(13) . . ?
C14C C15C H15C 119.7 . . ?
C12C C13C H13C 120.6 . . ?
C14C C13C C12C 118.77(14) . . ?
C14C C13C H13C 120.6 . . ?
C7C C6C H6C 119.4 . . ?
C5C C6C C7C 121.20(13) . . ?
C5C C6C H6C 119.4 . . ?
C20C C21C H21C 119.3 . . ?
C20C C21C C22C 121.31(14) . . ?
C22C C21C H21C 119.3 . . ?
O3O C24C H24A 109.5 . . ?
O3O C24C H24B 109.5 . . ?
O3O C24C H24C 109.5 . . ?
H24A C24C H24B 109.5 . . ?
H24A C24C H24C 109.5 . . ?
H24B C24C H24C 109.5 . . ?
C23C C22C C21C 121.66(13) . . ?
C23C C22C H22C 119.2 . . ?
C21C C22C H22C 119.2 . . ?
N1N C1C H1CA 108.8 . . ?
N1N C1C H1CB 108.8 . . ?
N1N C1C C2C 113.83(13) . . ?
H1CA C1C H1CB 107.7 . . ?
C2C C1C H1CA 108.8 . . ?
C2C C1C H1CB 108.8 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 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
O1O C19C 1.3660(16) . ?
O1O C16C 1.4502(16) . ?
O3O C20C 1.3592(18) . ?
O3O C24C 1.4303(17) . ?
O2O C17C 1.2219(17) . ?
N1N C9C 1.4062(18) . ?
N1N C8C 1.4011(19) . ?
N1N C1C 1.4602(19) . ?
C3C C8C 1.406(2) . ?
C3C C11C 1.5099(19) . ?
C3C C4C 1.392(2) . ?
C19C C18C 1.383(2) . ?
C19C C20C 1.398(2) . ?
C18C C17C 1.455(2) . ?
C18C C23C 1.407(2) . ?
C17C C16C 1.5286(19) . ?
C20C C21C 1.390(2) . ?
C9C C10C 1.401(2) . ?
C9C C15C 1.404(2) . ?
C8C C7C 1.404(2) . ?
C11C H11C 1.0000 . ?
C11C C16C 1.5422(19) . ?
C11C C10C 1.5080(19) . ?
C16C H16C 1.0000 . ?
C10C C12C 1.390(2) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.387(2) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.386(2) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.388(2) . ?
C14C C13C 1.382(2) . ?
C23C H23C 0.9500 . ?
C23C C22C 1.375(2) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.389(2) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.384(2) . ?
C15C H15C 0.9500 . ?
C13C H13C 0.9500 . ?
C6C H6C 0.9500 . ?
C21C H21C 0.9500 . ?
C21C C22C 1.405(2) . ?
C24C H24A 0.9800 . ?
C24C H24B 0.9800 . ?
C24C H24C 0.9800 . ?
C22C H22C 0.9500 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.529(2) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 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
O1O C19C C18C C17C -2.41(16) . . . . ?
O1O C19C C18C C23C -178.37(12) . . . . ?
O1O C19C C20C O3O 0.2(2) . . . . ?
O1O C19C C20C C21C 178.47(12) . . . . ?
O3O C20C C21C C22C 177.20(14) . . . . ?
O2O C17C C16C O1O 179.42(12) . . . . ?
O2O C17C C16C C11C -58.42(18) . . . . ?
N1N C9C C10C C11C 4.83(19) . . . . ?
N1N C9C C10C C12C -179.60(12) . . . . ?
N1N C9C C15C C14C -179.48(13) . . . . ?
N1N C8C C7C C6C -178.45(13) . . . . ?
C3C C8C C7C C6C 0.7(2) . . . . ?
C3C C11C C16C O1O 56.20(14) . . . . ?
C3C C11C C16C C17C -63.69(15) . . . . ?
C3C C11C C10C C9C -24.48(17) . . . . ?
C3C C11C C10C C12C 159.96(12) . . . . ?
C3C C4C C5C C6C -1.0(2) . . . . ?
C19C O1O C16C C17C -2.78(13) . . . . ?
C19C O1O C16C C11C -128.08(11) . . . . ?
C19C C18C C17C O2O -177.41(14) . . . . ?
C19C C18C C17C C16C 0.44(14) . . . . ?
C19C C18C C23C C22C 0.1(2) . . . . ?
C19C C20C C21C C22C -0.8(2) . . . . ?
C18C C19C C20C O3O -176.70(12) . . . . ?
C18C C19C C20C C21C 1.5(2) . . . . ?
C18C C17C C16C O1O 1.43(13) . . . . ?
C18C C17C C16C C11C 123.58(12) . . . . ?
C18C C23C C22C C21C 0.6(2) . . . . ?
C17C C18C C23C C22C -174.66(14) . . . . ?
C20C C19C C18C C17C 174.76(12) . . . . ?
C20C C19C C18C C23C -1.2(2) . . . . ?
C20C C21C C22C C23C -0.2(2) . . . . ?
C9C N1N C8C C3C -16.07(19) . . . . ?
C9C N1N C8C C7C 163.02(12) . . . . ?
C9C N1N C1C C2C -82.80(16) . . . . ?
C9C C10C C12C C13C -0.8(2) . . . . ?
C8C N1N C9C C10C 16.83(19) . . . . ?
C8C N1N C9C C15C -162.81(13) . . . . ?
C8C N1N C1C C2C 86.83(16) . . . . ?
C8C C3C C11C C16C -98.09(14) . . . . ?
C8C C3C C11C C10C 25.19(17) . . . . ?
C8C C3C C4C C5C 2.7(2) . . . . ?
C8C C7C C6C C5C 1.0(2) . . . . ?
C11C C3C C8C N1N -6.21(19) . . . . ?
C11C C3C C8C C7C 174.67(12) . . . . ?
C11C C3C C4C C5C -174.46(12) . . . . ?
C11C C10C C12C C13C 174.76(13) . . . . ?
C16C O1O C19C C18C 3.36(15) . . . . ?
C16C O1O C19C C20C -173.77(12) . . . . ?
C16C C11C C10C C9C 99.53(14) . . . . ?
C16C C11C C10C C12C -76.03(15) . . . . ?
C10C C9C C15C C14C 0.9(2) . . . . ?
C10C C11C C16C O1O -67.98(14) . . . . ?
C10C C11C C16C C17C 172.13(11) . . . . ?
C10C C12C C13C C14C 0.7(2) . . . . ?
C23C C18C C17C O2O -2.1(3) . . . . ?
C23C C18C C17C C16C 175.78(14) . . . . ?
C4C C3C C8C N1N 176.67(12) . . . . ?
C4C C3C C8C C7C -2.45(19) . . . . ?
C4C C3C C11C C16C 79.02(15) . . . . ?
C4C C3C C11C C10C -157.70(12) . . . . ?
C4C C5C C6C C7C -0.9(2) . . . . ?
C15C C9C C10C C11C -175.52(12) . . . . ?
C15C C9C C10C C12C 0.1(2) . . . . ?
C15C C14C C13C C12C 0.3(2) . . . . ?
C13C C14C C15C C9C -1.0(2) . . . . ?
C24C O3O C20C C19C 170.80(12) . . . . ?
C24C O3O C20C C21C -7.2(2) . . . . ?
C1C N1N C9C C10C -173.49(12) . . . . ?
C1C N1N C9C C15C 6.87(19) . . . . ?
C1C N1N C8C C3C 174.44(12) . . . . ?
C1C N1N C8C C7C -6.5(2) . . . . ?
