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#$Date: 2023-08-23 00:55:44 +0300 (Wed, 23 Aug 2023) $
#$Revision: 285829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132034.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_7132034
loop_
_publ_author_name
'Ramasamy, Anandhan'
'Bhargava Reddy, Mandapati'
'Prabhu, Sakthivel'
_publ_section_title
;
 Electrochemical Reductive Cascade Cyclizations of o-Alkynylated
 Derivatives for Saturated Amides/Amines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03350C
_journal_year                    2023
_chemical_formula_sum            'C28 H20 N2 O'
_chemical_formula_weight         400.46
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2f1rpy
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-13 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.304(3)
_cell_angle_beta                 106.817(3)
_cell_angle_gamma                96.575(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6187(6)
_cell_length_b                   12.5488(10)
_cell_length_c                   13.1109(11)
_cell_measurement_reflns_used    8873
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      3.04
_cell_volume                     1171.01(17)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.023(6)
_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   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0517
_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)+(0.1209P)²+0.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3238
_reflns_number_total             4580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03350c2.cif
_cod_data_source_block           shelx
_cod_database_code               7132034
_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   0.981
_shelx_estimated_absorpt_t_max   0.994
_platon_squeeze_void_probe_radius 1.20
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
C1 C -0.0669(3) 0.81504(16) 0.25586(19) 0.0570(5) Uani 1 1 d . . . . .
C2 C 0.0375(2) 0.76745(15) 0.18632(16) 0.0504(5) Uani 1 1 d . . . . .
C3 C -0.0451(3) 0.7316(2) 0.07634(19) 0.0722(6) Uani 1 1 d . . . . .
H3 H -0.169534 0.736245 0.045039 0.087 Uiso 1 1 calc R U . . .
C4 C 0.0537(4) 0.6895(3) 0.0126(2) 0.0877(8) Uani 1 1 d . . . . .
H4 H -0.004135 0.663669 -0.061143 0.105 Uiso 1 1 calc R U . . .
C5 C 0.2408(3) 0.6854(2) 0.05887(19) 0.0774(7) Uani 1 1 d . . . . .
H5 H 0.308312 0.658404 0.015016 0.093 Uiso 1 1 calc R U . . .
C6 C 0.3271(3) 0.71997(17) 0.16688(17) 0.0587(5) Uani 1 1 d . . . . .
H6 H 0.452539 0.716892 0.196781 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2249(2) 0.76027(14) 0.23256(15) 0.0454(4) Uani 1 1 d . . . . .
C8 C 0.4866(2) 0.78554(14) 0.41341(15) 0.0465(4) Uani 1 1 d . . . . .
H8 H 0.585282 0.816581 0.386913 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4928(3) 0.85316(14) 0.51929(16) 0.0508(5) Uani 1 1 d . . . . .
C10 C 0.6374(3) 0.88263(16) 0.61633(17) 0.0631(6) Uani 1 1 d . . . . .
H10 H 0.752388 0.861082 0.623072 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6042(4) 0.94530(17) 0.70277(19) 0.0759(7) Uani 1 1 d . . . . .
H11 H 0.699044 0.965959 0.768518 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4347(4) 0.97785(18) 0.6941(2) 0.0777(7) Uani 1 1 d . . . . .
H12 H 0.417198 1.019762 0.753811 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2909(3) 0.94916(16) 0.59819(19) 0.0658(6) Uani 1 1 d . . . . .
H13 H 0.176235 0.971019 0.591977 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3227(3) 0.88631(14) 0.51074(16) 0.0517(5) Uani 1 1 d . . . . .
C15 C 0.2008(3) 0.84857(13) 0.39996(16) 0.0476(4) Uani 1 1 d . . . . .
C16 C 0.4947(3) 0.66477(14) 0.41944(16) 0.0517(5) Uani 1 1 d . . . . .
H16A H 0.390185 0.635046 0.440679 0.062 Uiso 1 1 calc R U . . .
H16B H 0.481819 0.625013 0.347797 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6718(2) 0.64654(13) 0.49798(15) 0.0458(4) Uani 1 1 d . . . . .
C18 C 0.6715(3) 0.60752(15) 0.59138(15) 0.0499(4) Uani 1 1 d . . . . .
H18 H 0.559526 0.591663 0.605550 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8341(2) 0.59160(15) 0.66414(15) 0.0501(4) Uani 1 1 d . . . . .
H19 H 0.829240 0.564385 0.725770 0.060 Uiso 1 1 calc R U . . .
C20 C 1.0040(2) 0.61547(14) 0.64681(15) 0.0460(4) Uani 1 1 d . . . . .
C21 C 1.0040(3) 0.65523(18) 0.55316(18) 0.0613(5) Uani 1 1 d . . . . .
H21 H 1.116027 0.672633 0.539582 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8411(3) 0.66939(18) 0.48000(17) 0.0597(5) Uani 1 1 d . . . . .
H22 H 0.845226 0.694780 0.417372 0.072 Uiso 1 1 calc R U . . .
C23 C 1.1798(2) 0.59848(15) 0.72422(15) 0.0484(4) Uani 1 1 d . . . . .
C24 C 1.3422(3) 0.67343(17) 0.75097(18) 0.0600(5) Uani 1 1 d . . . . .
H24 H 1.340197 0.736634 0.721617 0.072 Uiso 1 1 calc R U . . .
C25 C 1.5068(3) 0.6560(2) 0.82041(19) 0.0695(6) Uani 1 1 d . . . . .
H25 H 1.614164 0.707262 0.837747 0.083 Uiso 1 1 calc R U . . .
C26 C 1.5114(3) 0.5625(2) 0.86378(18) 0.0702(6) Uani 1 1 d . . . . .
H26 H 1.622255 0.549967 0.909807 0.084 Uiso 1 1 calc R U . . .
C27 C 1.3523(3) 0.48795(19) 0.83896(18) 0.0661(6) Uani 1 1 d . . . . .
H27 H 1.355464 0.424818 0.868429 0.079 Uiso 1 1 calc R U . . .
C28 C 1.1877(3) 0.50564(16) 0.77083(17) 0.0575(5) Uani 1 1 d . . . . .
H28 H 1.080372 0.454857 0.755723 0.069 Uiso 1 1 calc R U . . .
N1 N 0.30160(19) 0.79692(11) 0.34316(12) 0.0442(4) Uani 1 1 d . . . . .
N2 N 0.0278(2) 0.86090(13) 0.36201(15) 0.0560(4) Uani 1 1 d . . . . .
O1 O -0.23529(19) 0.81292(15) 0.21972(15) 0.0862(5) Uani 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'
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
O1 C1 N2 120.44(19) . . ?
O1 C1 C2 120.8(2) . . ?
N2 C1 C2 118.73(16) . . ?
C3 C2 C7 119.09(19) . . ?
C3 C2 C1 121.40(18) . . ?
C7 C2 C1 119.50(18) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.16(19) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 122.96(16) . . ?
N1 C7 C2 117.04(16) . . ?
C6 C7 C2 119.98(18) . . ?
N1 C8 C9 100.99(13) . . ?
N1 C8 C16 109.97(14) . . ?
C9 C8 C16 113.00(15) . . ?
N1 C8 H8 110.8 . . ?
C9 C8 H8 110.8 . . ?
C16 C8 H8 110.8 . . ?
C14 C9 C10 120.35(19) . . ?
C14 C9 C8 110.01(16) . . ?
C10 C9 C8 129.63(18) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C9 C14 C13 121.5(2) . . ?
C9 C14 C15 108.77(17) . . ?
C13 C14 C15 129.67(19) . . ?
N2 C15 N1 126.37(18) . . ?
N2 C15 C14 126.56(17) . . ?
N1 C15 C14 107.07(15) . . ?
C17 C16 C8 113.58(14) . . ?
C17 C16 H16A 108.8 . . ?
C8 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C8 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C22 C17 C18 117.52(17) . . ?
C22 C17 C16 121.19(16) . . ?
C18 C17 C16 121.28(16) . . ?
C19 C18 C17 121.41(17) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 121.14(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 117.32(17) . . ?
C19 C20 C23 121.70(16) . . ?
C21 C20 C23 120.98(16) . . ?
C22 C21 C20 121.33(18) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 121.26(18) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C24 C23 C28 117.68(17) . . ?
C24 C23 C20 121.31(16) . . ?
C28 C23 C20 120.99(16) . . ?
C25 C24 C23 121.26(19) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.88(19) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C15 N1 C7 119.73(15) . . ?
C15 N1 C8 112.57(15) . . ?
C7 N1 C8 127.69(14) . . ?
C15 N2 C1 117.87(16) . . ?
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
C1 O1 1.228(2) . ?
C1 N2 1.372(3) . ?
C1 C2 1.480(3) . ?
C2 C3 1.378(3) . ?
C2 C7 1.400(2) . ?
C3 C4 1.368(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(3) . ?
C6 H6 0.9300 . ?
C7 N1 1.382(2) . ?
C8 N1 1.480(2) . ?
C8 C9 1.504(3) . ?
C8 C16 1.536(2) . ?
C8 H8 0.9800 . ?
C9 C14 1.385(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.455(3) . ?
C15 N2 1.303(2) . ?
C15 N1 1.368(2) . ?
C16 C17 1.506(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.383(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(3) . ?
C20 C23 1.487(2) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 O1 0.93 2.45 3.240(3) 142.2 1_655 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
_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 C1 C2 C3 8.1(3) . . . . ?
N2 C1 C2 C3 -172.42(18) . . . . ?
O1 C1 C2 C7 -173.02(18) . . . . ?
N2 C1 C2 C7 6.4(3) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 N1 179.86(19) . . . . ?
C5 C6 C7 C2 -1.8(3) . . . . ?
C3 C2 C7 N1 -179.85(17) . . . . ?
C1 C2 C7 N1 1.3(2) . . . . ?
C3 C2 C7 C6 1.7(3) . . . . ?
C1 C2 C7 C6 -177.15(17) . . . . ?
N1 C8 C9 C14 6.40(18) . . . . ?
C16 C8 C9 C14 -111.01(16) . . . . ?
N1 C8 C9 C10 -174.11(17) . . . . ?
C16 C8 C9 C10 68.5(2) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C11 -179.26(18) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C8 C9 C14 C13 179.28(16) . . . . ?
C10 C9 C14 C15 177.44(15) . . . . ?
C8 C9 C14 C15 -3.01(19) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C12 C13 C14 C15 -177.03(18) . . . . ?
C9 C14 C15 N2 177.49(16) . . . . ?
C13 C14 C15 N2 -5.0(3) . . . . ?
C9 C14 C15 N1 -2.08(19) . . . . ?
C13 C14 C15 N1 175.38(18) . . . . ?
N1 C8 C16 C17 -174.35(15) . . . . ?
C9 C8 C16 C17 -62.4(2) . . . . ?
C8 C16 C17 C22 -66.2(2) . . . . ?
C8 C16 C17 C18 113.07(19) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
C16 C17 C18 C19 -179.43(16) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C18 C19 C20 C23 -179.84(16) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C23 C20 C21 C22 178.83(18) . . . . ?
C20 C21 C22 C17 1.3(3) . . . . ?
C18 C17 C22 C21 -0.9(3) . . . . ?
C16 C17 C22 C21 178.41(18) . . . . ?
C19 C20 C23 C24 -139.5(2) . . . . ?
C21 C20 C23 C24 41.1(3) . . . . ?
C19 C20 C23 C28 41.7(3) . . . . ?
C21 C20 C23 C28 -137.7(2) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C20 C23 C24 C25 -178.04(19) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C23 1.1(3) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
C20 C23 C28 C27 177.33(18) . . . . ?
N2 C15 N1 C7 5.7(3) . . . . ?
C14 C15 N1 C7 -174.72(14) . . . . ?
N2 C15 N1 C8 -173.02(16) . . . . ?
C14 C15 N1 C8 6.56(18) . . . . ?
C6 C7 N1 C15 171.30(17) . . . . ?
C2 C7 N1 C15 -7.1(2) . . . . ?
C6 C7 N1 C8 -10.2(3) . . . . ?
C2 C7 N1 C8 171.44(15) . . . . ?
C9 C8 N1 C15 -7.94(17) . . . . ?
C16 C8 N1 C15 111.66(16) . . . . ?
C9 C8 N1 C7 173.46(15) . . . . ?
C16 C8 N1 C7 -66.9(2) . . . . ?
N1 C15 N2 C1 2.4(3) . . . . ?
C14 C15 N2 C1 -177.12(16) . . . . ?
O1 C1 N2 C15 171.31(18) . . . . ?
C2 C1 N2 C15 -8.1(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.033 0.000 0.000 204 54 ' '
