#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:51:16 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573283.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_1573283
loop_
_publ_author_name
'Singh, Hemant K.'
'Bodzioch, Agnieszka'
'Pietrzak, Anna'
'Kaszyński, Piotr'
_publ_section_title
;
 π-Curved Blatter radicals: Blatter helicenes.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              496
_journal_page_last               499
_journal_paper_doi               10.1039/d4cc05704j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C35 H21 N3 O'
_chemical_formula_sum            'C35 H21 N3 O'
_chemical_formula_weight         499.55
_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     other
_audit_creation_date             2023-12-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-04 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4880(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5452(2)
_cell_length_b                   4.78961(6)
_cell_length_c                   32.4950(4)
_cell_measurement_reflns_used    18941
_cell_measurement_temperature    100.02(12)
_cell_measurement_theta_max      78.4800
_cell_measurement_theta_min      2.9260
_cell_volume                     2352.70(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.816
_diffrn_reflns_theta_min         2.797
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dicloromethane and cyclohexane mixture'
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00030(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0318
_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)+(0.0405P)²+0.9174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4426
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05704j2.cif
_cod_data_source_block           Prek_dcm_cyclohex
_cod_depositor_comments
'Adding full bibliography for 1573283--1573285.cif.'
_cod_database_code               1573283
_shelx_shelxl_version_number     2019/3
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C15(H15), C18(H18), C19(H19), C22(H22), C23(H23), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.555
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 0.75123(5) 0.64417(16) 0.41222(2) 0.02315(17) Uani 1 1 d . . . . .
N1 N 0.73990(6) -0.03700(19) 0.51704(3) 0.02049(19) Uani 1 1 d . . . . .
C1 C 0.87459(7) -0.2944(2) 0.54534(3) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.82932(6) 0.24231(19) 0.46451(3) 0.02100(19) Uani 1 1 d . . . . .
C2 C 0.96379(7) -0.3433(2) 0.54669(3) 0.0222(2) Uani 1 1 d . . . . .
H2 H 0.992859 -0.237601 0.529222 0.027 Uiso 1 1 calc R U . . .
N3 N 0.86942(6) 0.05203(19) 0.49077(3) 0.02099(19) Uani 1 1 d . . . . .
C3 C 1.01016(7) -0.5466(2) 0.57355(3) 0.0241(2) Uani 1 1 d . . . . .
H3 H 1.070779 -0.579523 0.574314 0.029 Uiso 1 1 calc R U . . .
C4 C 0.96820(7) -0.7013(2) 0.59921(3) 0.0236(2) Uani 1 1 d . . . . .
H4 H 0.999958 -0.839942 0.617536 0.028 Uiso 1 1 calc R U . . .
C5 C 0.87931(7) -0.6525(2) 0.59801(3) 0.0248(2) Uani 1 1 d . . . . .
H5 H 0.850368 -0.758613 0.615484 0.030 Uiso 1 1 calc R U . . .
C6 C 0.83299(7) -0.4496(2) 0.57140(3) 0.0224(2) Uani 1 1 d . . . . .
H6 H 0.772529 -0.416116 0.570912 0.027 Uiso 1 1 calc R U . . .
C7 C 0.82360(7) -0.0824(2) 0.51656(3) 0.0190(2) Uani 1 1 d . . . . .
C8 C 0.69726(6) 0.1601(2) 0.48973(3) 0.0195(2) Uani 1 1 d . . . . .
C9 C 0.74287(6) 0.3011(2) 0.46303(3) 0.0185(2) Uani 1 1 d . . . . .
C10 C 0.60763(7) 0.2262(2) 0.48788(3) 0.0229(2) Uani 1 1 d . . . . .
H10 H 0.575945 0.131546 0.505393 0.027 Uiso 1 1 calc R U . . .
C11 C 0.56760(7) 0.4292(2) 0.46037(3) 0.0236(2) Uani 1 1 d . . . . .
H11 H 0.507581 0.474657 0.459185 0.028 Uiso 1 1 calc R U . . .
C12 C 0.61233(7) 0.5738(2) 0.43363(3) 0.0221(2) Uani 1 1 d . . . . .
H12 H 0.582468 0.714517 0.415078 0.027 Uiso 1 1 calc R U . . .
C13 C 0.69881(7) 0.5111(2) 0.43447(3) 0.0197(2) Uani 1 1 d . . . . .
C14 C 0.71837(7) 0.7987(2) 0.37556(3) 0.0198(2) Uani 1 1 d . . . . .
C15 C 0.64150(7) 0.7395(2) 0.34628(3) 0.0190(2) Uani 1 1 d . . . . .
H15 H 0.603554 0.595633 0.351709 0.023 Uiso 1 1 calc R U . . .
C16 C 0.61858(7) 0.8928(2) 0.30789(3) 0.0188(2) Uani 1 1 d . . . . .
C17 C 0.67961(7) 1.0935(2) 0.29952(3) 0.0213(2) Uani 1 1 d . . . . .
C18 C 0.75699(7) 1.1516(2) 0.33102(4) 0.0233(2) Uani 1 1 d . . . . .
H18 H 0.796301 1.292604 0.326027 0.028 Uiso 1 1 calc R U . . .
C19 C 0.77655(7) 1.0092(2) 0.36853(3) 0.0225(2) Uani 1 1 d . . . . .
H19 H 0.828547 1.051676 0.389509 0.027 Uiso 1 1 calc R U . . .
C20 C 0.54026(7) 0.8282(2) 0.27506(3) 0.0195(2) Uani 1 1 d . . . . .
C21 C 0.54077(7) 0.9076(2) 0.23314(3) 0.0226(2) Uani 1 1 d . . . . .
C22 C 0.60227(7) 1.1139(2) 0.22606(3) 0.0255(2) Uani 1 1 d . . . . .
H22 H 0.598457 1.180476 0.198159 0.031 Uiso 1 1 calc R U . . .
C23 C 0.66576(7) 1.2159(2) 0.25833(4) 0.0252(2) Uani 1 1 d . . . . .
H23 H 0.701184 1.368896 0.253643 0.030 Uiso 1 1 calc R U . . .
C24 C 0.46482(7) 0.6745(2) 0.28168(3) 0.0191(2) Uani 1 1 d . . . . .
C25 C 0.41358(7) 0.5249(2) 0.24710(3) 0.0223(2) Uani 1 1 d . . . . .
C26 C 0.42494(7) 0.5765(3) 0.20553(3) 0.0269(2) Uani 1 1 d . . . . .
H26 H 0.392815 0.468723 0.182472 0.032 Uiso 1 1 calc R U . . .
C27 C 0.48118(8) 0.7779(3) 0.19855(3) 0.0268(2) Uani 1 1 d . . . . .
H27 H 0.480753 0.832693 0.170403 0.032 Uiso 1 1 calc R U . . .
C28 C 0.43102(6) 0.6920(2) 0.31985(3) 0.0187(2) Uani 1 1 d . . . . .
C29 C 0.35937(7) 0.5177(2) 0.32375(3) 0.0212(2) Uani 1 1 d . . . . .
C30 C 0.32231(7) 0.3256(2) 0.29070(4) 0.0242(2) Uani 1 1 d . . . . .
H30 H 0.280594 0.190194 0.294957 0.029 Uiso 1 1 calc R U . . .
C31 C 0.34657(7) 0.3364(2) 0.25333(4) 0.0249(2) Uani 1 1 d . . . . .
H31 H 0.318554 0.216688 0.230884 0.030 Uiso 1 1 calc R U . . .
C32 C 0.45722(6) 0.9037(2) 0.35070(3) 0.0197(2) Uani 1 1 d . . . . .
H32 H 0.502848 1.029655 0.348090 0.024 Uiso 1 1 calc R U . . .
C33 C 0.41799(7) 0.9309(2) 0.38441(3) 0.0218(2) Uani 1 1 d . . . . .
H33 H 0.437123 1.074166 0.404711 0.026 Uiso 1 1 calc R U . . .
C34 C 0.35015(7) 0.7494(2) 0.38903(3) 0.0245(2) Uani 1 1 d . . . . .
H34 H 0.324371 0.765923 0.412706 0.029 Uiso 1 1 calc R U . . .
C35 C 0.32133(7) 0.5476(2) 0.35902(4) 0.0246(2) Uani 1 1 d . . . . .
H35 H 0.274969 0.425609 0.361985 0.029 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
C13 O1 C14 123.69(8) . . ?
C7 N1 C8 115.97(9) . . ?
C2 C1 C7 121.11(9) . . ?
C6 C1 C2 119.28(10) . . ?
C6 C1 C7 119.61(9) . . ?
N3 N2 C9 118.98(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.16(10) . . ?
C3 C2 H2 119.9 . . ?
N2 N3 C7 119.22(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.22(10) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.75(10) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.19(10) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.39(10) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C1 119.25(9) . . ?
N1 C7 N3 125.41(10) . . ?
N3 C7 C1 115.34(9) . . ?
N1 C8 C9 119.68(9) . . ?
N1 C8 C10 120.57(9) . . ?
C9 C8 C10 119.75(10) . . ?
N2 C9 C8 120.74(9) . . ?
N2 C9 C13 119.16(9) . . ?
C8 C9 C13 120.09(9) . . ?
C8 C10 H10 120.7 . . ?
C11 C10 C8 118.65(10) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.38(10) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.04(10) . . ?
C13 C12 H12 120.0 . . ?
O1 C13 C9 114.63(8) . . ?
O1 C13 C12 126.15(10) . . ?
C12 C13 C9 119.07(9) . . ?
O1 C14 C19 113.42(9) . . ?
C15 C14 O1 124.69(9) . . ?
C15 C14 C19 121.58(10) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.13(9) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.44(9) . . ?
C15 C16 C20 122.06(9) . . ?
C17 C16 C20 119.09(9) . . ?
C16 C17 C23 119.66(10) . . ?
C18 C17 C16 119.20(10) . . ?
C18 C17 C23 120.92(10) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.48(10) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 118.94(10) . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C16 117.23(9) . . ?
C21 C20 C24 117.87(9) . . ?
C24 C20 C16 124.78(9) . . ?
C20 C21 C22 119.61(10) . . ?
C20 C21 C27 119.63(10) . . ?
C27 C21 C22 120.75(10) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.28(10) . . ?
C23 C22 H22 119.4 . . ?
C17 C23 H23 120.0 . . ?
C22 C23 C17 120.03(10) . . ?
C22 C23 H23 120.0 . . ?
C20 C24 C28 124.35(9) . . ?
C25 C24 C20 117.89(9) . . ?
C25 C24 C28 117.25(9) . . ?
C24 C25 C26 119.67(10) . . ?
C24 C25 C31 120.19(10) . . ?
C26 C25 C31 120.00(10) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.63(10) . . ?
C27 C26 H26 119.7 . . ?
C21 C27 H27 119.8 . . ?
C26 C27 C21 120.34(10) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C24 119.19(9) . . ?
C32 C28 C24 122.81(9) . . ?
C32 C28 C29 117.32(9) . . ?
C28 C29 C30 119.86(10) . . ?
C35 C29 C28 119.84(10) . . ?
C35 C29 C30 120.18(10) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.11(10) . . ?
C31 C30 H30 119.9 . . ?
C25 C31 H31 119.5 . . ?
C30 C31 C25 121.09(10) . . ?
C30 C31 H31 119.5 . . ?
C28 C32 H32 119.2 . . ?
C33 C32 C28 121.50(10) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.63(10) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.34(10) . . ?
C35 C34 H34 120.3 . . ?
C29 C35 H35 119.4 . . ?
C34 C35 C29 121.23(10) . . ?
C34 C35 H35 119.4 . . ?
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 C13 1.3667(12) . ?
O1 C14 1.3944(12) . ?
N1 C7 1.3230(13) . ?
N1 C8 1.3577(14) . ?
C1 C2 1.3969(14) . ?
C1 C6 1.3941(15) . ?
C1 C7 1.4793(14) . ?
N2 N3 1.3036(12) . ?
N2 C9 1.3629(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3912(15) . ?
N3 C7 1.3791(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.3869(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3929(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.3855(15) . ?
C6 H6 0.9500 . ?
C8 C9 1.4139(14) . ?
C8 C10 1.4165(14) . ?
C9 C13 1.4301(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3684(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4143(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.3715(14) . ?
C14 C15 1.3722(14) . ?
C14 C19 1.4084(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.4194(14) . ?
C16 C17 1.4208(15) . ?
C16 C20 1.4526(14) . ?
C17 C18 1.4134(15) . ?
C17 C23 1.4307(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3673(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.4162(14) . ?
C20 C24 1.4426(14) . ?
C21 C22 1.4300(16) . ?
C21 C27 1.4219(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3527(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.4119(15) . ?
C24 C28 1.4579(14) . ?
C25 C26 1.4241(16) . ?
C25 C31 1.4278(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3564(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.4211(14) . ?
C28 C32 1.4170(14) . ?
C29 C30 1.4295(15) . ?
C29 C35 1.4139(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.3539(16) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.3787(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.4017(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.3720(16) . ?
C35 H35 0.9500 . ?
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 C14 C15 C16 -173.53(9) . . . . ?
O1 C14 C19 C18 171.82(9) . . . . ?
N1 C8 C9 N2 -0.26(15) . . . . ?
N1 C8 C9 C13 -179.35(9) . . . . ?
N1 C8 C10 C11 178.99(10) . . . . ?
C1 C2 C3 C4 -0.16(17) . . . . ?
N2 N3 C7 N1 0.55(16) . . . . ?
N2 N3 C7 C1 -179.87(9) . . . . ?
N2 C9 C13 O1 -2.91(14) . . . . ?
N2 C9 C13 C12 -178.72(10) . . . . ?
C2 C1 C6 C5 -0.72(16) . . . . ?
C2 C1 C7 N1 -178.20(10) . . . . ?
C2 C1 C7 N3 2.19(15) . . . . ?
C2 C3 C4 C5 0.01(17) . . . . ?
N3 N2 C9 C8 0.48(15) . . . . ?
N3 N2 C9 C13 179.58(9) . . . . ?
C3 C4 C5 C6 -0.22(17) . . . . ?
C4 C5 C6 C1 0.58(17) . . . . ?
C6 C1 C2 C3 0.51(16) . . . . ?
C6 C1 C7 N1 2.24(15) . . . . ?
C6 C1 C7 N3 -177.37(10) . . . . ?
C7 N1 C8 C9 0.17(14) . . . . ?
C7 N1 C8 C10 -179.59(10) . . . . ?
C7 C1 C2 C3 -179.06(10) . . . . ?
C7 C1 C6 C5 178.85(10) . . . . ?
C8 N1 C7 C1 -179.88(9) . . . . ?
C8 N1 C7 N3 -0.31(15) . . . . ?
C8 C9 C13 O1 176.20(9) . . . . ?
C8 C9 C13 C12 0.38(15) . . . . ?
C8 C10 C11 C12 0.34(17) . . . . ?
C9 N2 N3 C7 -0.60(14) . . . . ?
C9 C8 C10 C11 -0.76(16) . . . . ?
C10 C8 C9 N2 179.50(10) . . . . ?
C10 C8 C9 C13 0.41(15) . . . . ?
C10 C11 C12 C13 0.46(17) . . . . ?
C11 C12 C13 O1 -176.10(10) . . . . ?
C11 C12 C13 C9 -0.81(16) . . . . ?
C13 O1 C14 C15 -32.74(15) . . . . ?
C13 O1 C14 C19 153.62(9) . . . . ?
C14 O1 C13 C9 162.43(9) . . . . ?
C14 O1 C13 C12 -22.10(16) . . . . ?
C14 C15 C16 C17 4.17(14) . . . . ?
C14 C15 C16 C20 176.80(9) . . . . ?
C15 C14 C19 C18 -2.04(16) . . . . ?
C15 C16 C17 C18 -5.54(14) . . . . ?
C15 C16 C17 C23 169.18(9) . . . . ?
C15 C16 C20 C21 -155.34(10) . . . . ?
C15 C16 C20 C24 20.61(15) . . . . ?
C16 C17 C18 C19 3.25(16) . . . . ?
C16 C17 C23 C22 -9.10(16) . . . . ?
C16 C20 C21 C22 -18.69(14) . . . . ?
C16 C20 C21 C27 160.22(9) . . . . ?
C16 C20 C24 C25 -152.93(10) . . . . ?
C16 C20 C24 C28 35.45(15) . . . . ?
C17 C16 C20 C21 17.24(14) . . . . ?
C17 C16 C20 C24 -166.81(9) . . . . ?
C17 C18 C19 C14 0.57(16) . . . . ?
C18 C17 C23 C22 165.53(10) . . . . ?
C19 C14 C15 C16 -0.39(15) . . . . ?
C20 C16 C17 C18 -178.39(9) . . . . ?
C20 C16 C17 C23 -3.67(14) . . . . ?
C20 C21 C22 C23 6.38(16) . . . . ?
C20 C21 C27 C26 -0.92(16) . . . . ?
C20 C24 C25 C26 -13.60(14) . . . . ?
C20 C24 C25 C31 170.60(9) . . . . ?
C20 C24 C28 C29 -176.26(9) . . . . ?
C20 C24 C28 C32 13.46(15) . . . . ?
C21 C20 C24 C25 23.00(14) . . . . ?
C21 C20 C24 C28 -148.62(10) . . . . ?
C21 C22 C23 C17 7.86(16) . . . . ?
C22 C21 C27 C26 177.98(10) . . . . ?
C23 C17 C18 C19 -171.41(10) . . . . ?
C24 C20 C21 C22 165.08(9) . . . . ?
C24 C20 C21 C27 -16.02(14) . . . . ?
C24 C25 C26 C27 -3.40(16) . . . . ?
C24 C25 C31 C30 9.26(15) . . . . ?
C24 C28 C29 C30 0.89(14) . . . . ?
C24 C28 C29 C35 -175.05(9) . . . . ?
C24 C28 C32 C33 173.73(9) . . . . ?
C25 C24 C28 C29 12.07(14) . . . . ?
C25 C24 C28 C32 -158.22(10) . . . . ?
C25 C26 C27 C21 10.87(16) . . . . ?
C26 C25 C31 C30 -166.53(10) . . . . ?
C27 C21 C22 C23 -172.51(10) . . . . ?
C28 C24 C25 C26 158.63(10) . . . . ?
C28 C24 C25 C31 -17.18(14) . . . . ?
C28 C29 C30 C31 -9.33(15) . . . . ?
C28 C29 C35 C34 2.41(16) . . . . ?
C28 C32 C33 C34 -0.36(16) . . . . ?
C29 C28 C32 C33 3.27(14) . . . . ?
C29 C30 C31 C25 4.37(16) . . . . ?
C30 C29 C35 C34 -173.53(10) . . . . ?
C31 C25 C26 C27 172.41(10) . . . . ?
C32 C28 C29 C30 171.71(9) . . . . ?
C32 C28 C29 C35 -4.24(14) . . . . ?
C32 C33 C34 C35 -1.64(16) . . . . ?
C33 C34 C35 C29 0.60(16) . . . . ?
C35 C29 C30 C31 166.60(10) . . . . ?
