#------------------------------------------------------------------------------
#$Date: 2023-09-02 00:57:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132088.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_7132088
loop_
_publ_author_name
'Chrysochos, Nicolas'
'Pätsch, Sebastian'
'Elvers, Benedict Josua'
'Krummenacher, Ivo'
'Muneshwar , Nandeshwar'
'Ganesan, Prabusankar'
'Braunschweig, Holger'
'Schulzke, Carola'
'Ravat, Prince'
'Jana, Anukul'
_publ_section_title
;
 Introducing an orthogonally polarized electron-rich alkene: synthesis of
 a zwitterionic boron-containing π-conjugated system
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03975G
_journal_year                    2023
_chemical_formula_moiety         'C31 H45 N3'
_chemical_formula_sum            'C31 H45 N3'
_chemical_formula_weight         459.70
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-17 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.09(3)
_cell_angle_beta                 99.30(3)
_cell_angle_gamma                116.20(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5583(19)
_cell_length_b                   9.955(2)
_cell_length_c                   17.258(4)
_cell_measurement_reflns_used    8622
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.34
_cell_volume                     1418.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.090
_exptl_crystal_size_rad          0.0840
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0509
_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)+(0.0565P)²+0.2546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4036
_reflns_number_total             6280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03975g2.cif
_cod_data_source_block           NC49
_cod_original_cell_volume        1418.4(6)
_cod_database_code               7132088
_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_min   0.989
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
N1 N 0.52290(14) 0.47294(13) 0.22651(8) 0.0461(3) Uani 1 1 d . . . . .
N2 N 0.74273(14) 0.51758(14) 0.30816(8) 0.0457(3) Uani 1 1 d . . . . .
N3 N 0.76323(14) 0.85570(13) 0.27566(8) 0.0431(3) Uani 1 1 d . . . . .
C1 C 0.76140(17) 0.72258(16) 0.23126(9) 0.0425(4) Uani 1 1 d . . . . .
C2 C 0.84649(17) 0.73045(18) 0.17069(10) 0.0454(4) Uani 1 1 d . . . . .
C3 C 0.8516(2) 0.5995(2) 0.13063(11) 0.0571(4) Uani 1 1 d . . . . .
H3 H 0.798733 0.506684 0.145608 0.069 Uiso 1 1 calc R U . . .
C4 C 0.9311(2) 0.6045(3) 0.07102(12) 0.0704(5) Uani 1 1 d . . . . .
H4 H 0.930509 0.515477 0.046682 0.084 Uiso 1 1 calc R U . . .
C5 C 1.0121(2) 0.7386(3) 0.04621(12) 0.0757(6) Uani 1 1 d . . . . .
H5 H 1.064561 0.741053 0.005077 0.091 Uiso 1 1 calc R U . . .
C6 C 1.0126(2) 0.8689(2) 0.08434(12) 0.0664(5) Uani 1 1 d . . . . .
H6 H 1.067106 0.960643 0.068626 0.080 Uiso 1 1 calc R U . . .
C7 C 0.93454(19) 0.8673(2) 0.14533(11) 0.0554(4) Uani 1 1 d . . . . .
H7 H 0.939915 0.958318 0.170337 0.066 Uiso 1 1 calc R U . . .
C8 C 0.67954(17) 0.57800(16) 0.25491(9) 0.0405(3) Uani 1 1 d . . . . .
C9 C 0.62484(19) 0.37621(17) 0.31337(10) 0.0489(4) Uani 1 1 d . . . . .
C10 C 0.48844(19) 0.34923(17) 0.26293(11) 0.0517(4) Uani 1 1 d . . . . .
C11 C 0.6490(2) 0.2759(2) 0.36642(13) 0.0708(5) Uani 1 1 d . . . . .
H11A H 0.546780 0.191450 0.364750 0.106 Uiso 1 1 calc R U . . .
H11B H 0.699112 0.334646 0.420704 0.106 Uiso 1 1 calc R U . . .
H11C H 0.716476 0.237454 0.347750 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3250(2) 0.2167(2) 0.25060(17) 0.0878(7) Uani 1 1 d . . . . .
H12A H 0.332627 0.142276 0.279084 0.132 Uiso 1 1 calc R U . . .
H12B H 0.281046 0.170512 0.194222 0.132 Uiso 1 1 calc R U . . .
H12C H 0.256319 0.252084 0.270573 0.132 Uiso 1 1 calc R U . . .
C13 C 0.41781(19) 0.48472(19) 0.15731(11) 0.0562(4) Uani 1 1 d . . . . .
H13 H 0.477587 0.587277 0.147188 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3913(3) 0.3705(3) 0.08183(13) 0.0826(6) Uani 1 1 d . . . . .
H14A H 0.493347 0.385667 0.073017 0.124 Uiso 1 1 calc R U . . .
H14B H 0.332554 0.386263 0.036328 0.124 Uiso 1 1 calc R U . . .
H14C H 0.331218 0.267857 0.088640 0.124 Uiso 1 1 calc R U . . .
C15 C 0.2637(2) 0.4744(2) 0.17508(14) 0.0737(6) Uani 1 1 d . . . . .
H15A H 0.190180 0.369308 0.172890 0.111 Uiso 1 1 calc R U . . .
H15B H 0.216244 0.512198 0.135827 0.111 Uiso 1 1 calc R U . . .
H15C H 0.287110 0.534981 0.227797 0.111 Uiso 1 1 calc R U . . .
C16 C 0.9165(2) 0.5917(2) 0.34681(12) 0.0626(5) Uani 1 1 d . . . . .
H16 H 0.966639 0.686204 0.327291 0.075 Uiso 1 1 calc R U . . .
C17 C 0.9916(2) 0.4931(3) 0.31974(16) 0.0856(7) Uani 1 1 d . . . . .
H17A H 0.956549 0.405129 0.343502 0.128 Uiso 1 1 calc R U . . .
H17B H 1.106538 0.552047 0.336459 0.128 Uiso 1 1 calc R U . . .
H17C H 0.958979 0.459961 0.262158 0.128 Uiso 1 1 calc R U . . .
C18 C 0.9503(3) 0.6399(3) 0.43741(14) 0.0913(8) Uani 1 1 d . . . . .
H18A H 0.903994 0.705297 0.450512 0.137 Uiso 1 1 calc R U . . .
H18B H 1.064308 0.694382 0.459774 0.137 Uiso 1 1 calc R U . . .
H18C H 0.903926 0.550422 0.459359 0.137 Uiso 1 1 calc R U . . .
C19 C 0.61467(17) 0.85541(15) 0.27958(9) 0.0422(4) Uani 1 1 d . . . . .
C20 C 0.52748(19) 0.87806(17) 0.21299(10) 0.0490(4) Uani 1 1 d . . . . .
C21 C 0.3824(2) 0.8757(2) 0.21689(12) 0.0599(5) Uani 1 1 d . . . . .
H21 H 0.322951 0.887205 0.172358 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3243(2) 0.8567(2) 0.28493(13) 0.0632(5) Uani 1 1 d . . . . .
H22 H 0.228242 0.858078 0.286908 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4098(2) 0.83581(18) 0.34947(12) 0.0580(5) Uani 1 1 d . . . . .
H23 H 0.371352 0.824420 0.395711 0.070 Uiso 1 1 calc R U . . .
C24 C 0.55290(19) 0.83105(16) 0.34809(10) 0.0466(4) Uani 1 1 d . . . . .
C25 C 0.5927(2) 0.9103(2) 0.13942(11) 0.0596(5) Uani 1 1 d . . . . .
H25 H 0.662480 0.862601 0.136030 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4630(3) 0.8440(3) 0.06064(12) 0.0849(7) Uani 1 1 d . . . . .
H26A H 0.401806 0.898834 0.058876 0.127 Uiso 1 1 calc R U . . .
H26B H 0.393075 0.737516 0.057428 0.127 Uiso 1 1 calc R U . . .
H26C H 0.512701 0.853986 0.016088 0.127 Uiso 1 1 calc R U . . .
C27 C 0.6959(3) 1.0817(3) 0.14982(15) 0.0894(7) Uani 1 1 d . . . . .
H27A H 0.630153 1.131629 0.151717 0.134 Uiso 1 1 calc R U . . .
H27B H 0.745074 1.101256 0.105298 0.134 Uiso 1 1 calc R U . . .
H27C H 0.777989 1.120865 0.199038 0.134 Uiso 1 1 calc R U . . .
C28 C 0.6323(2) 0.7941(2) 0.41949(10) 0.0575(4) Uani 1 1 d . . . . .
H28 H 0.724134 0.785108 0.406144 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6971(3) 0.9214(3) 0.49498(13) 0.0928(7) Uani 1 1 d . . . . .
H29A H 0.772899 1.015866 0.484684 0.139 Uiso 1 1 calc R U . . .
H29B H 0.749263 0.895034 0.538334 0.139 Uiso 1 1 calc R U . . .
H29C H 0.609786 0.933581 0.509426 0.139 Uiso 1 1 calc R U . . .
C30 C 0.5204(3) 0.6416(2) 0.43659(13) 0.0807(6) Uani 1 1 d . . . . .
H30A H 0.433262 0.649366 0.454022 0.121 Uiso 1 1 calc R U . . .
H30B H 0.578788 0.616765 0.478048 0.121 Uiso 1 1 calc R U . . .
H30C H 0.478442 0.562584 0.388502 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9093(2) 0.97007(19) 0.33297(11) 0.0592(5) Uani 1 1 d . . . . .
H31A H 0.926653 0.930269 0.379456 0.089 Uiso 1 1 calc R U . . .
H31B H 0.899419 1.060770 0.348869 0.089 Uiso 1 1 calc R U . . .
H31C H 0.998565 0.995018 0.308609 0.089 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 0.0033 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'
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
C8 N1 C10 109.95(13) . . ?
C8 N1 C13 122.06(13) . . ?
C10 N1 C13 127.30(13) . . ?
C8 N2 C9 110.15(13) . . ?
C8 N2 C16 122.18(13) . . ?
C9 N2 C16 127.43(13) . . ?
C19 N3 C1 119.67(12) . . ?
C19 N3 C31 118.87(13) . . ?
C1 N3 C31 119.36(13) . . ?
C2 C1 N3 122.54(13) . . ?
C2 C1 C8 119.41(13) . . ?
N3 C1 C8 117.85(13) . . ?
C1 C2 C7 123.63(15) . . ?
C1 C2 C3 121.95(15) . . ?
C7 C2 C3 114.42(15) . . ?
C4 C3 C2 122.72(18) . . ?
C3 C4 C5 121.4(2) . . ?
C6 C5 C4 117.81(18) . . ?
C5 C6 C7 121.89(19) . . ?
C6 C7 C2 121.68(18) . . ?
N1 C8 N2 105.52(12) . . ?
N1 C8 C1 126.48(14) . . ?
N2 C8 C1 127.99(13) . . ?
C10 C9 N2 106.81(14) . . ?
C10 C9 C11 127.68(15) . . ?
N2 C9 C11 125.50(15) . . ?
C9 C10 N1 107.56(14) . . ?
C9 C10 C12 127.50(17) . . ?
N1 C10 C12 124.83(16) . . ?
N1 C13 C15 112.99(16) . . ?
N1 C13 C14 110.10(14) . . ?
C15 C13 C14 113.75(16) . . ?
N2 C16 C18 112.04(17) . . ?
N2 C16 C17 111.20(16) . . ?
C18 C16 C17 113.57(17) . . ?
C24 C19 C20 119.31(14) . . ?
C24 C19 N3 121.35(14) . . ?
C20 C19 N3 119.34(14) . . ?
C21 C20 C19 118.98(16) . . ?
C21 C20 C25 120.06(15) . . ?
C19 C20 C25 120.92(14) . . ?
C22 C21 C20 121.75(17) . . ?
C23 C22 C21 118.98(16) . . ?
C22 C23 C24 121.96(17) . . ?
C23 C24 C19 118.94(16) . . ?
C23 C24 C28 118.38(15) . . ?
C19 C24 C28 122.64(14) . . ?
C20 C25 C27 109.66(16) . . ?
C20 C25 C26 113.84(16) . . ?
C27 C25 C26 110.72(17) . . ?
C24 C28 C30 112.11(16) . . ?
C24 C28 C29 112.09(16) . . ?
C30 C28 C29 110.02(17) . . ?
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
N1 C8 1.352(2) . ?
N1 C10 1.386(2) . ?
N1 C13 1.483(2) . ?
N2 C8 1.3598(19) . ?
N2 C9 1.386(2) . ?
N2 C16 1.478(2) . ?
N3 C19 1.4312(19) . ?
N3 C1 1.4381(19) . ?
N3 C31 1.448(2) . ?
C1 C2 1.414(2) . ?
C1 C8 1.450(2) . ?
C2 C7 1.418(2) . ?
C2 C3 1.423(2) . ?
C3 C4 1.367(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.383(3) . ?
C9 C10 1.340(2) . ?
C9 C11 1.500(2) . ?
C10 C12 1.493(2) . ?
C13 C15 1.514(3) . ?
C13 C14 1.525(3) . ?
C16 C18 1.515(3) . ?
C16 C17 1.521(3) . ?
C19 C24 1.405(2) . ?
C19 C20 1.409(2) . ?
C20 C21 1.389(2) . ?
C20 C25 1.511(2) . ?
C21 C22 1.377(3) . ?
C22 C23 1.366(3) . ?
C23 C24 1.393(2) . ?
C24 C28 1.512(2) . ?
C25 C27 1.516(3) . ?
C25 C26 1.527(3) . ?
C28 C30 1.521(3) . ?
C28 C29 1.525(3) . ?
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
C19 N3 C1 C2 126.74(16) . . . . ?
C31 N3 C1 C2 -69.9(2) . . . . ?
C19 N3 C1 C8 -58.48(18) . . . . ?
C31 N3 C1 C8 104.85(16) . . . . ?
N3 C1 C2 C7 -3.2(2) . . . . ?
C8 C1 C2 C7 -177.85(14) . . . . ?
N3 C1 C2 C3 176.11(14) . . . . ?
C8 C1 C2 C3 1.4(2) . . . . ?
C1 C2 C3 C4 178.89(16) . . . . ?
C7 C2 C3 C4 -1.8(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C1 C2 C7 C6 -178.29(16) . . . . ?
C3 C2 C7 C6 2.4(2) . . . . ?
C10 N1 C8 N2 1.01(17) . . . . ?
C13 N1 C8 N2 -170.14(13) . . . . ?
C10 N1 C8 C1 179.72(15) . . . . ?
C13 N1 C8 C1 8.6(2) . . . . ?
C9 N2 C8 N1 -0.72(17) . . . . ?
C16 N2 C8 N1 174.03(15) . . . . ?
C9 N2 C8 C1 -179.40(15) . . . . ?
C16 N2 C8 C1 -4.7(2) . . . . ?
C2 C1 C8 N1 -95.15(19) . . . . ?
N3 C1 C8 N1 89.91(19) . . . . ?
C2 C1 C8 N2 83.3(2) . . . . ?
N3 C1 C8 N2 -91.67(18) . . . . ?
C8 N2 C9 C10 0.15(18) . . . . ?
C16 N2 C9 C10 -174.25(16) . . . . ?
C8 N2 C9 C11 -179.44(16) . . . . ?
C16 N2 C9 C11 6.2(3) . . . . ?
N2 C9 C10 N1 0.47(18) . . . . ?
C11 C9 C10 N1 -179.95(17) . . . . ?
N2 C9 C10 C12 -175.85(18) . . . . ?
C11 C9 C10 C12 3.7(3) . . . . ?
C8 N1 C10 C9 -0.94(18) . . . . ?
C13 N1 C10 C9 169.62(15) . . . . ?
C8 N1 C10 C12 175.50(18) . . . . ?
C13 N1 C10 C12 -13.9(3) . . . . ?
C8 N1 C13 C15 -127.85(16) . . . . ?
C10 N1 C13 C15 62.6(2) . . . . ?
C8 N1 C13 C14 103.75(18) . . . . ?
C10 N1 C13 C14 -65.8(2) . . . . ?
C8 N2 C16 C18 117.70(17) . . . . ?
C9 N2 C16 C18 -68.5(2) . . . . ?
C8 N2 C16 C17 -114.01(18) . . . . ?
C9 N2 C16 C17 59.8(2) . . . . ?
C1 N3 C19 C24 101.55(17) . . . . ?
C31 N3 C19 C24 -61.85(19) . . . . ?
C1 N3 C19 C20 -77.62(17) . . . . ?
C31 N3 C19 C20 118.97(16) . . . . ?
C24 C19 C20 C21 0.0(2) . . . . ?
N3 C19 C20 C21 179.19(14) . . . . ?
C24 C19 C20 C25 177.76(14) . . . . ?
N3 C19 C20 C25 -3.1(2) . . . . ?
C19 C20 C21 C22 2.1(2) . . . . ?
C25 C20 C21 C22 -175.67(16) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C19 2.9(2) . . . . ?
C22 C23 C24 C28 -174.89(15) . . . . ?
C20 C19 C24 C23 -2.4(2) . . . . ?
N3 C19 C24 C23 178.40(13) . . . . ?
C20 C19 C24 C28 175.30(14) . . . . ?
N3 C19 C24 C28 -3.9(2) . . . . ?
C21 C20 C25 C27 89.0(2) . . . . ?
C19 C20 C25 C27 -88.7(2) . . . . ?
C21 C20 C25 C26 -35.6(2) . . . . ?
C19 C20 C25 C26 146.66(16) . . . . ?
C23 C24 C28 C30 56.4(2) . . . . ?
C19 C24 C28 C30 -121.34(17) . . . . ?
C23 C24 C28 C29 -67.9(2) . . . . ?
C19 C24 C28 C29 114.35(19) . . . . ?
