#------------------------------------------------------------------------------
#$Date: 2021-03-10 08:03:03 +0200 (Wed, 10 Mar 2021) $
#$Revision: 262964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243780
loop_
_publ_author_name
'Ullah, Nisar'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 The crystal structures, Hirshfeld surface analyses and energy frameworks
 of 8-{1-[3-(cyclopent-1-en-1-yl)benzyl]piperidin-4-yl}-2-methoxyquinoline
 and
 8-{4-[3-(cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              372
_journal_page_last               377
_journal_paper_doi               10.1107/S2056989021002474
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C26 H29 N3 O'
_chemical_formula_moiety         'C26 H29 N3 O'
_chemical_formula_sum            'C26 H29 N3 O'
_chemical_formula_weight         399.52
_chemical_name_systematic
;
8-{4-[3-(Cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                87.271(9)
_cell_angle_beta                 79.290(8)
_cell_angle_gamma                82.206(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9142(8)
_cell_length_b                   10.9051(13)
_cell_length_c                   12.8896(14)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.61
_cell_volume                     1082.7(2)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11304
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_min         1.608
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.172
_refine_ls_extinction_coef       0.0086(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018/3; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0560
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2187
_reflns_number_total             4088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zv2005sup1.cif
_cod_data_source_block           II
_cod_database_code               2243780
_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   0.967
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.3136(2) -0.18899(19) 0.38520(16) 0.0549(6) Uani d 1 . .
N N1 -0.0986(2) -0.18024(19) 0.23968(17) 0.0372(5) Uani d 1 . .
N N2 0.2088(2) -0.09810(17) 0.14688(15) 0.0294(5) Uani d 1 . .
N N3 0.3825(2) 0.10378(18) 0.18985(15) 0.0300(5) Uani d 1 . .
C C1 -0.2363(3) -0.2276(2) 0.2863(2) 0.0427(7) Uani d 1 . .
C C2 -0.3174(3) -0.3156(3) 0.2433(3) 0.0510(8) Uani d 1 . .
H H2 -0.416246 -0.347820 0.282598 0.061 Uiso calc 1 . .
C C3 -0.2487(3) -0.3524(3) 0.1439(3) 0.0529(8) Uani d 1 . .
H H3 -0.300937 -0.410699 0.112140 0.063 Uiso calc 1 . .
C C4 -0.0990(3) -0.3048(2) 0.0861(2) 0.0409(7) Uani d 1 . .
C C5 -0.0181(4) -0.3422(2) -0.0161(2) 0.0476(7) Uani d 1 . .
H H5 -0.068608 -0.397363 -0.052471 0.057 Uiso calc 1 . .
C C6 0.1322(4) -0.2996(2) -0.0632(2) 0.0451(7) Uani d 1 . .
H H6 0.186715 -0.325569 -0.132045 0.054 Uiso calc 1 . .
C C7 0.2067(3) -0.2173(2) -0.0102(2) 0.0371(6) Uani d 1 . .
H H7 0.312281 -0.189311 -0.043911 0.045 Uiso calc 1 . .
C C8 0.1314(3) -0.1759(2) 0.08928(19) 0.0318(6) Uani d 1 . .
C C9 -0.0260(3) -0.2196(2) 0.1392(2) 0.0349(6) Uani d 1 . .
C C10 0.3949(3) -0.0970(2) 0.11133(19) 0.0332(6) Uani d 1 . .
H H10A 0.416398 -0.059510 0.039396 0.040 Uiso calc 1 . .
H H10B 0.454529 -0.182976 0.108390 0.040 Uiso calc 1 . .
C C11 0.4666(3) -0.0238(2) 0.1859(2) 0.0343(6) Uani d 1 . .
H H11A 0.447282 -0.062345 0.257528 0.041 Uiso calc 1 . .
H H11B 0.593116 -0.024947 0.161868 0.041 Uiso calc 1 . .
C C12 0.1955(3) 0.1034(2) 0.22687(19) 0.0326(6) Uani d 1 . .
H H12A 0.136438 0.189535 0.229207 0.039 Uiso calc 1 . .
H H12B 0.175082 0.067128 0.299288 0.039 Uiso calc 1 . .
C C13 0.1208(3) 0.0294(2) 0.1546(2) 0.0348(6) Uani d 1 . .
H H13A -0.004502 0.028411 0.181873 0.042 Uiso calc 1 . .
H H13B 0.133604 0.069334 0.083420 0.042 Uiso calc 1 . .
C C14 0.4552(3) 0.1769(2) 0.25913(19) 0.0330(6) Uani d 1 . .
H H14A 0.583181 0.164805 0.239081 0.040 Uiso calc 1 . .
H H14B 0.424670 0.146022 0.332804 0.040 Uiso calc 1 . .
C C15 0.3914(3) 0.3132(2) 0.25410(19) 0.0301(6) Uani d 1 . .
C C16 0.3790(3) 0.3747(2) 0.1577(2) 0.0356(6) Uani d 1 . .
H H16 0.408753 0.329933 0.094036 0.043 Uiso calc 1 . .
C C17 0.3238(3) 0.5002(2) 0.1546(2) 0.0400(7) Uani d 1 . .
H H17 0.316755 0.541160 0.088555 0.048 Uiso calc 1 . .
C C18 0.2787(3) 0.5671(2) 0.2464(2) 0.0377(6) Uani d 1 . .
H H18 0.240296 0.653306 0.242779 0.045 Uiso calc 1 . .
C C19 0.2891(3) 0.5089(2) 0.3440(2) 0.0332(6) Uani d 1 . .
C C20 0.3453(3) 0.3813(2) 0.34630(19) 0.0328(6) Uani d 1 . .
H H20 0.352236 0.340209 0.412330 0.039 Uiso calc 1 . .
C C21 0.2444(3) 0.5783(2) 0.4432(2) 0.0383(6) Uani d 1 . .
C C22 0.2269(4) 0.5194(3) 0.5478(2) 0.0570(8) Uani d 1 . .
H H22A 0.339597 0.474384 0.559038 0.068 Uiso calc 1 . .
H H22B 0.141230 0.459775 0.555661 0.068 Uiso calc 1 . .
C C23 0.1659(4) 0.6226(3) 0.6270(2) 0.0613(9) Uani d 1 . .
H H23A 0.043328 0.620057 0.660653 0.074 Uiso calc 1 . .
H H23B 0.237817 0.614600 0.682791 0.074 Uiso calc 1 . .
C C24 0.1860(5) 0.7410(3) 0.5641(3) 0.0821(11) Uani d 1 . .
H H24A 0.283698 0.779644 0.580656 0.098 Uiso calc 1 . .
H H24B 0.078692 0.800326 0.579663 0.098 Uiso calc 1 . .
C C25 0.2211(4) 0.7042(3) 0.4504(3) 0.0595(8) Uani d 1 . .
H H25 0.226301 0.760684 0.391774 0.071 Uiso calc 1 . .
C C26 -0.2422(4) -0.0916(3) 0.4257(2) 0.0677(10) Uani d 1 . .
H H26C -0.315015 -0.064309 0.492773 0.102 Uiso calc 1 . .
H H26B -0.237922 -0.021877 0.374866 0.102 Uiso calc 1 . .
H H26A -0.124641 -0.121897 0.437327 0.102 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C26 . . 116.1(2) ?
C1 N1 C9 . . 117.0(2) ?
C8 N2 C10 . . 114.96(19) ?
C8 N2 C13 . . 113.51(18) ?
C10 N2 C13 . . 109.68(18) ?
C11 N3 C14 . . 110.95(18) ?
C11 N3 C12 . . 108.63(18) ?
C14 N3 C12 . . 110.84(18) ?
N1 C1 O1 . . 118.5(2) ?
N1 C1 C2 . . 125.8(3) ?
O1 C1 C2 . . 115.6(2) ?
C3 C2 C1 . . 117.3(3) ?
C3 C2 H2 . . 121.3 ?
C1 C2 H2 . . 121.3 ?
C2 C3 C4 . . 120.9(3) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C9 . . 119.8(2) ?
C5 C4 C3 . . 123.6(3) ?
C9 C4 C3 . . 116.5(3) ?
C6 C5 C4 . . 120.2(3) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C7 . . 120.1(3) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C8 C7 C6 . . 122.1(2) ?
C8 C7 H7 . . 119.0 ?
C6 C7 H7 . . 119.0 ?
C7 C8 N2 . . 123.2(2) ?
C7 C8 C9 . . 118.3(2) ?
N2 C8 C9 . . 118.4(2) ?
N1 C9 C4 . . 122.4(2) ?
N1 C9 C8 . . 118.2(2) ?
C4 C9 C8 . . 119.4(2) ?
N2 C10 C11 . . 110.24(19) ?
N2 C10 H10A . . 109.6 ?
C11 C10 H10A . . 109.6 ?
N2 C10 H10B . . 109.6 ?
C11 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
N3 C11 C10 . . 110.41(19) ?
N3 C11 H11A . . 109.6 ?
C10 C11 H11A . . 109.6 ?
N3 C11 H11B . . 109.6 ?
C10 C11 H11B . . 109.6 ?
H11A C11 H11B . . 108.1 ?
N3 C12 C13 . . 110.67(19) ?
N3 C12 H12A . . 109.5 ?
C13 C12 H12A . . 109.5 ?
N3 C12 H12B . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
N2 C13 C12 . . 111.01(19) ?
N2 C13 H13A . . 109.4 ?
C12 C13 H13A . . 109.4 ?
N2 C13 H13B . . 109.4 ?
C12 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
N3 C14 C15 . . 113.2(2) ?
N3 C14 H14A . . 108.9 ?
C15 C14 H14A . . 108.9 ?
N3 C14 H14B . . 108.9 ?
C15 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.8 ?
C20 C15 C16 . . 118.5(2) ?
C20 C15 C14 . . 120.3(2) ?
C16 C15 C14 . . 121.2(2) ?
C17 C16 C15 . . 120.3(2) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.9(3) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C17 C18 C19 . . 120.5(2) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C18 C19 C20 . . 118.1(2) ?
C18 C19 C21 . . 121.7(2) ?
C20 C19 C21 . . 120.2(2) ?
C15 C20 C19 . . 121.7(2) ?
C15 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C25 C21 C22 . . 110.7(3) ?
C25 C21 C19 . . 125.7(3) ?
C22 C21 C19 . . 123.6(2) ?
C21 C22 C23 . . 106.6(3) ?
C21 C22 H22A . . 110.4 ?
C23 C22 H22A . . 110.4 ?
C21 C22 H22B . . 110.4 ?
C23 C22 H22B . . 110.4 ?
H22A C22 H22B . . 108.6 ?
C24 C23 C22 . . 105.4(3) ?
C24 C23 H23A . . 110.7 ?
C22 C23 H23A . . 110.7 ?
C24 C23 H23B . . 110.7 ?
C22 C23 H23B . . 110.7 ?
H23A C23 H23B . . 108.8 ?
C23 C24 C25 . . 105.3(3) ?
C23 C24 H24A . . 110.7 ?
C25 C24 H24A . . 110.7 ?
C23 C24 H24B . . 110.7 ?
C25 C24 H24B . . 110.7 ?
H24A C24 H24B . . 108.8 ?
C21 C25 C24 . . 110.5(3) ?
C21 C25 H25 . . 124.8 ?
C24 C25 H25 . . 124.8 ?
O1 C26 H26C . . 109.5 ?
O1 C26 H26B . . 109.5 ?
H26C C26 H26B . . 109.5 ?
O1 C26 H26A . . 109.5 ?
H26C C26 H26A . . 109.5 ?
H26B C26 H26A . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.367(3) ?
O1 C26 . 1.430(4) ?
N1 C1 . 1.302(3) ?
N1 C9 . 1.378(3) ?
N2 C8 . 1.420(3) ?
N2 C10 . 1.460(3) ?
N2 C13 . 1.468(3) ?
N3 C11 . 1.457(3) ?
N3 C14 . 1.466(3) ?
N3 C12 . 1.468(3) ?
C1 C2 . 1.410(4) ?
C2 C3 . 1.352(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.424(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.407(4) ?
C4 C9 . 1.421(3) ?
C5 C6 . 1.361(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.404(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.379(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.423(3) ?
C10 C11 . 1.511(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.508(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.506(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C20 . 1.395(3) ?
C15 C16 . 1.397(3) ?
C16 C17 . 1.380(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.394(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.403(3) ?
C19 C21 . 1.477(3) ?
C20 H20 . 0.9500 ?
C21 C25 . 1.365(4) ?
C21 C22 . 1.457(4) ?
C22 C23 . 1.524(4) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.502(5) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.504(4) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25 . 0.9500 ?
C26 H26C . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26A . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H13B CgB 2_555 0.99 2.95 3.757(3) 140 yes
C17 H17 CgB 1_565 0.95 2.93 3.602(3) 129 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 C1 O1 . . . . -178.8(2) ?
C9 N1 C1 C2 . . . . 0.1(4) ?
C26 O1 C1 N1 . . . . 4.6(3) ?
C26 O1 C1 C2 . . . . -174.5(2) ?
N1 C1 C2 C3 . . . . -1.6(4) ?
O1 C1 C2 C3 . . . . 177.4(2) ?
C1 C2 C3 C4 . . . . 0.8(4) ?
C2 C3 C4 C5 . . . . 177.9(3) ?
C2 C3 C4 C9 . . . . 1.1(4) ?
C9 C4 C5 C6 . . . . 1.7(4) ?
C3 C4 C5 C6 . . . . -175.0(3) ?
C4 C5 C6 C7 . . . . -0.5(4) ?
C5 C6 C7 C8 . . . . -0.7(4) ?
C6 C7 C8 N2 . . . . 176.5(2) ?
C6 C7 C8 C9 . . . . 0.6(4) ?
C10 N2 C8 C7 . . . . -19.3(3) ?
C13 N2 C8 C7 . . . . 108.1(3) ?
C10 N2 C8 C9 . . . . 156.7(2) ?
C13 N2 C8 C9 . . . . -75.9(3) ?
C1 N1 C9 C4 . . . . 2.0(3) ?
C1 N1 C9 C8 . . . . -175.7(2) ?
C5 C4 C9 N1 . . . . -179.5(2) ?
C3 C4 C9 N1 . . . . -2.6(3) ?
C5 C4 C9 C8 . . . . -1.9(3) ?
C3 C4 C9 C8 . . . . 175.1(2) ?
C7 C8 C9 N1 . . . . 178.5(2) ?
N2 C8 C9 N1 . . . . 2.4(3) ?
C7 C8 C9 C4 . . . . 0.7(3) ?
N2 C8 C9 C4 . . . . -175.4(2) ?
C8 N2 C10 C11 . . . . -173.2(2) ?
C13 N2 C10 C11 . . . . 57.5(2) ?
C14 N3 C11 C10 . . . . -178.03(19) ?
C12 N3 C11 C10 . . . . 59.9(2) ?
N2 C10 C11 N3 . . . . -60.3(3) ?
C11 N3 C12 C13 . . . . -58.6(2) ?
C14 N3 C12 C13 . . . . 179.3(2) ?
C8 N2 C13 C12 . . . . 173.4(2) ?
C10 N2 C13 C12 . . . . -56.5(3) ?
N3 C12 C13 N2 . . . . 57.6(3) ?
C11 N3 C14 C15 . . . . 171.8(2) ?
C12 N3 C14 C15 . . . . -67.4(3) ?
N3 C14 C15 C20 . . . . 137.7(2) ?
N3 C14 C15 C16 . . . . -43.2(3) ?
C20 C15 C16 C17 . . . . 0.6(3) ?
C14 C15 C16 C17 . . . . -178.6(2) ?
C15 C16 C17 C18 . . . . -0.5(4) ?
C16 C17 C18 C19 . . . . 0.4(3) ?
C17 C18 C19 C20 . . . . -0.4(3) ?
C17 C18 C19 C21 . . . . 179.0(2) ?
C16 C15 C20 C19 . . . . -0.6(3) ?
C14 C15 C20 C19 . . . . 178.6(2) ?
C18 C19 C20 C15 . . . . 0.5(3) ?
C21 C19 C20 C15 . . . . -178.9(2) ?
C18 C19 C21 C25 . . . . -12.9(4) ?
C20 C19 C21 C25 . . . . 166.5(3) ?
C18 C19 C21 C22 . . . . 170.0(2) ?
C20 C19 C21 C22 . . . . -10.7(3) ?
C25 C21 C22 C23 . . . . 7.0(3) ?
C19 C21 C22 C23 . . . . -175.5(2) ?
C21 C22 C23 C24 . . . . -11.4(3) ?
C22 C23 C24 C25 . . . . 11.3(4) ?
C22 C21 C25 C24 . . . . 0.3(4) ?
C19 C21 C25 C24 . . . . -177.1(3) ?
C23 C24 C25 C21 . . . . -7.6(4) ?

_cod_database_fobs_code 2243780
