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#$Date: 2024-12-06 22:23:19 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063513.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_7063513
loop_
_publ_author_name
'Halder, Biplob'
'Mitra, Amit'
'Mishra, Ananya'
'Naik, Lincoln'
'Sarkar, Nandini'
'Dhiman, Rohan'
'Chatterjee, Saurav'
_publ_section_title
;
 Solid supported synthesis of pyrazinyl and oxindolyl tethered ferrocenyl
 conjugates with unusual rotational flexibility as promising inhibitors of
 HEWL amyloid fibrillation and cytotoxicity
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19876
_journal_page_last               19899
_journal_paper_doi               10.1039/D4NJ04116J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 Fe N2 O2'
_chemical_formula_sum            'C18 H14 Fe N2 O2'
_chemical_formula_weight         346.16
_chemical_name_systematic        SCFCMPYR
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.3500(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9180(2)
_cell_length_b                   5.91680(10)
_cell_length_c                   25.4906(2)
_cell_measurement_reflns_used    24511
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.6850
_cell_measurement_theta_min      1.5770
_cell_volume                     2850.87(6)
_computing_cell_refinement       CrysAlisPro1.171.39.46
_computing_data_collection       'RIGAKU Rapid'
_computing_data_reduction        CrysAlisPro1.171.39.46
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4275
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            50071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        14.862
_diffrn_reflns_theta_max         21.743
_diffrn_reflns_theta_min         1.582
_diffrn_source                   'SPring-8 BL02B1 beamline'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+3.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6304
_reflns_number_total             6727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04116j2.cif
_cod_data_source_block           sc114a
_cod_depositor_comments
'Adding full bibliography for 7063513--7063515.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063513
_shelx_shelxl_version_number     2014/7
_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   0.995
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.30869(6) 1.28368(19) 0.28486(4) 0.0323(2) Uani 1 1 d . . . . .
C1 C 0.29375(6) 1.0876(2) 0.29420(5) 0.0217(2) Uani 1 1 d . . . . .
H1 H 0.2945 0.9809 0.2664 0.026 Uiso 1 1 calc R U . . .
C2 C 0.27477(5) 1.00921(18) 0.34589(4) 0.01538(16) Uani 1 1 d . . . . .
C3 C 0.28205(6) 1.13848(17) 0.39322(4) 0.01678(17) Uani 1 1 d . . . . .
H7 H 0.2944 1.2938 0.3958 0.020 Uiso 1 1 calc R U . . .
C4 C 0.26752(6) 0.9927(2) 0.43568(4) 0.01934(18) Uani 1 1 d . . . . .
H8 H 0.2688 1.0333 0.4718 0.023 Uiso 1 1 calc R U . . .
C5 C 0.25074(6) 0.7751(2) 0.41485(5) 0.01967(19) Uani 1 1 d . . . . .
H9 H 0.2382 0.6463 0.4347 0.024 Uiso 1 1 calc R U . . .
C6 C 0.25584(5) 0.78271(18) 0.35951(4) 0.01757(17) Uani 1 1 d . . . . .
H10 H 0.2481 0.6603 0.3358 0.021 Uiso 1 1 calc R U . . .
Fe1 Fe 0.35068(2) 0.87184(2) 0.39443(2) 0.01152(4) Uani 1 1 d . . . . .
C7 C 0.42049(6) 0.62539(17) 0.37669(4) 0.01524(16) Uani 1 1 d . . . . .
H11 H 0.4089 0.4881 0.3590 0.018 Uiso 1 1 calc R U . . .
C8 C 0.43977(5) 0.83164(18) 0.35253(4) 0.01612(16) Uani 1 1 d . . . . .
H12 H 0.4436 0.8560 0.3159 0.019 Uiso 1 1 calc R U . . .
C9 C 0.45229(5) 0.99565(18) 0.39287(4) 0.01623(16) Uani 1 1 d . . . . .
H13 H 0.4663 1.1480 0.3878 0.019 Uiso 1 1 calc R U . . .
C10 C 0.44025(5) 0.89189(17) 0.44192(4) 0.01499(16) Uani 1 1 d . . . . .
H14 H 0.4440 0.9636 0.4753 0.018 Uiso 1 1 calc R U . . .
C11 C 0.42149(5) 0.66065(17) 0.43251(4) 0.01357(15) Uani 1 1 d . . . . .
C12 C 0.40355(5) 0.49373(17) 0.47138(4) 0.01482(16) Uani 1 1 d . . . . .
H2 H 0.3876 0.3506 0.4589 0.018 Uiso 1 1 calc R U . . .
C13 C 0.40762(5) 0.52438(18) 0.52358(4) 0.01564(16) Uani 1 1 d . . . . .
H3 H 0.4218 0.6664 0.5379 0.019 Uiso 1 1 calc R U . . .
C14 C 0.39006(5) 0.33704(17) 0.55847(4) 0.01492(16) Uani 1 1 d . . . . .
O2 O 0.36964(5) 0.15225(14) 0.54243(4) 0.02132(16) Uani 1 1 d . . . . .
C15 C 0.39789(5) 0.37472(16) 0.61649(4) 0.01474(16) Uani 1 1 d . . . . .
N1 N 0.41393(5) 0.58103(16) 0.63441(4) 0.01759(16) Uani 1 1 d . . . . .
C16 C 0.41809(7) 0.6043(2) 0.68646(5) 0.0229(2) Uani 1 1 d . . . . .
H4 H 0.4285 0.7489 0.7011 0.027 Uiso 1 1 calc R U . . .
N2 N 0.39363(6) 0.21530(19) 0.70234(4) 0.02367(19) Uani 1 1 d . . . . .
C17 C 0.40765(7) 0.4233(2) 0.71994(5) 0.0244(2) Uani 1 1 d . . . . .
H5 H 0.4106 0.4486 0.7568 0.029 Uiso 1 1 calc R U . . .
C18 C 0.38814(6) 0.19273(19) 0.65020(4) 0.01890(18) Uani 1 1 d . . . . .
H6 H 0.3773 0.0484 0.6357 0.023 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 -0.0020 0.0005 '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 -0.0030 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1503 0.3271 '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 C2 123.20(12) . . ?
O1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C6 108.18(9) . . ?
C3 C2 C1 125.05(10) . . ?
C6 C2 C1 126.19(10) . . ?
C3 C2 Fe1 70.01(6) . . ?
C6 C2 Fe1 69.82(6) . . ?
C1 C2 Fe1 119.04(8) . . ?
C4 C3 C2 107.64(9) . . ?
C4 C3 Fe1 70.25(6) . . ?
C2 C3 Fe1 68.83(6) . . ?
C4 C3 H7 126.2 . . ?
C2 C3 H7 126.2 . . ?
Fe1 C3 H7 126.3 . . ?
C3 C4 C5 108.20(10) . . ?
C3 C4 Fe1 69.22(6) . . ?
C5 C4 Fe1 70.03(6) . . ?
C3 C4 H8 125.9 . . ?
C5 C4 H8 125.9 . . ?
Fe1 C4 H8 126.4 . . ?
C6 C5 C4 108.61(10) . . ?
C6 C5 Fe1 68.89(6) . . ?
C4 C5 Fe1 69.54(6) . . ?
C6 C5 H9 125.7 . . ?
C4 C5 H9 125.7 . . ?
Fe1 C5 H9 127.5 . . ?
C5 C6 C2 107.35(10) . . ?
C5 C6 Fe1 70.65(6) . . ?
C2 C6 Fe1 68.89(6) . . ?
C5 C6 H10 126.3 . . ?
C2 C6 H10 126.3 . . ?
Fe1 C6 H10 125.7 . . ?
C2 Fe1 C7 127.08(4) . . ?
C2 Fe1 C6 41.29(4) . . ?
C7 Fe1 C6 106.60(4) . . ?
C2 Fe1 C3 41.15(4) . . ?
C7 Fe1 C3 165.93(4) . . ?
C6 Fe1 C3 69.26(4) . . ?
C2 Fe1 C10 152.52(4) . . ?
C7 Fe1 C10 69.08(4) . . ?
C6 Fe1 C10 165.05(4) . . ?
C3 Fe1 C10 118.35(4) . . ?
C2 Fe1 C8 107.83(4) . . ?
C7 Fe1 C8 40.81(4) . . ?
C6 Fe1 C8 118.10(4) . . ?
C3 Fe1 C8 128.22(4) . . ?
C10 Fe1 C8 68.62(4) . . ?
C2 Fe1 C11 165.38(4) . . ?
C7 Fe1 C11 41.28(4) . . ?
C6 Fe1 C11 126.58(4) . . ?
C3 Fe1 C11 151.85(4) . . ?
C10 Fe1 C11 40.94(4) . . ?
C8 Fe1 C11 68.87(4) . . ?
C2 Fe1 C4 68.59(4) . . ?
C7 Fe1 C4 151.86(5) . . ?
C6 Fe1 C4 68.60(5) . . ?
C3 Fe1 C4 40.53(5) . . ?
C10 Fe1 C4 108.05(4) . . ?
C8 Fe1 C4 166.27(5) . . ?
C11 Fe1 C4 117.98(4) . . ?
C2 Fe1 C9 118.96(4) . . ?
C7 Fe1 C9 68.59(4) . . ?
C6 Fe1 C9 152.74(4) . . ?
C3 Fe1 C9 108.56(4) . . ?
C10 Fe1 C9 40.47(4) . . ?
C8 Fe1 C9 40.67(4) . . ?
C11 Fe1 C9 68.48(4) . . ?
C4 Fe1 C9 128.37(5) . . ?
C2 Fe1 C5 68.37(4) . . ?
C7 Fe1 C5 117.92(5) . . ?
C6 Fe1 C5 40.46(5) . . ?
C3 Fe1 C5 68.25(5) . . ?
C10 Fe1 C5 127.77(4) . . ?
C8 Fe1 C5 151.99(5) . . ?
C11 Fe1 C5 107.44(4) . . ?
C4 Fe1 C5 40.43(5) . . ?
C9 Fe1 C5 165.88(5) . . ?
C8 C7 C11 108.12(9) . . ?
C8 C7 Fe1 70.17(6) . . ?
C11 C7 Fe1 69.98(5) . . ?
C8 C7 H11 125.9 . . ?
C11 C7 H11 125.9 . . ?
Fe1 C7 H11 125.5 . . ?
C7 C8 C9 108.05(9) . . ?
C7 C8 Fe1 69.03(6) . . ?
C9 C8 Fe1 70.16(6) . . ?
C7 C8 H12 126.0 . . ?
C9 C8 H12 126.0 . . ?
Fe1 C8 H12 126.4 . . ?
C10 C9 C8 108.22(9) . . ?
C10 C9 Fe1 69.23(6) . . ?
C8 C9 Fe1 69.17(6) . . ?
C10 C9 H13 125.9 . . ?
C8 C9 H13 125.9 . . ?
Fe1 C9 H13 127.3 . . ?
C9 C10 C11 108.27(9) . . ?
C9 C10 Fe1 70.29(6) . . ?
C11 C10 Fe1 69.61(6) . . ?
C9 C10 H14 125.9 . . ?
C11 C10 H14 125.9 . . ?
Fe1 C10 H14 125.8 . . ?
C10 C11 C7 107.32(9) . . ?
C10 C11 C12 126.89(9) . . ?
C7 C11 C12 125.73(9) . . ?
C10 C11 Fe1 69.45(6) . . ?
C7 C11 Fe1 68.74(5) . . ?
C12 C11 Fe1 124.97(7) . . ?
C13 C12 C11 125.47(10) . . ?
C13 C12 H2 117.3 . . ?
C11 C12 H2 117.3 . . ?
C12 C13 C14 119.57(10) . . ?
C12 C13 H3 120.2 . . ?
C14 C13 H3 120.2 . . ?
O2 C14 C13 123.25(10) . . ?
O2 C14 C15 118.68(9) . . ?
C13 C14 C15 118.07(9) . . ?
N1 C15 C18 121.98(10) . . ?
N1 C15 C14 119.11(9) . . ?
C18 C15 C14 118.92(9) . . ?
C16 N1 C15 116.02(10) . . ?
N1 C16 C17 121.86(11) . . ?
N1 C16 H4 119.1 . . ?
C17 C16 H4 119.1 . . ?
C17 N2 C18 115.69(10) . . ?
N2 C17 C16 122.46(11) . . ?
N2 C17 H5 118.8 . . ?
C16 C17 H5 118.8 . . ?
N2 C18 C15 121.95(11) . . ?
N2 C18 H6 119.0 . . ?
C15 C18 H6 119.0 . . ?
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 C1 1.2197(16) . ?
C1 C2 1.4557(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.4303(15) . ?
C2 C6 1.4335(15) . ?
C2 Fe1 2.0268(10) . ?
C3 C4 1.4199(16) . ?
C3 Fe1 2.0426(10) . ?
C3 H7 0.9500 . ?
C4 C5 1.4233(17) . ?
C4 Fe1 2.0562(10) . ?
C4 H8 0.9500 . ?
C5 C6 1.4187(16) . ?
C5 Fe1 2.0626(11) . ?
C5 H9 0.9500 . ?
C6 Fe1 2.0393(10) . ?
C6 H10 0.9500 . ?
Fe1 C7 2.0307(10) . ?
Fe1 C10 2.0451(10) . ?
Fe1 C8 2.0459(10) . ?
Fe1 C11 2.0473(10) . ?
Fe1 C9 2.0590(10) . ?
C7 C8 1.4212(15) . ?
C7 C11 1.4375(14) . ?
C7 H11 0.9500 . ?
C8 C9 1.4265(15) . ?
C8 H12 0.9500 . ?
C9 C10 1.4197(15) . ?
C9 H13 0.9500 . ?
C10 C11 1.4312(14) . ?
C10 H14 0.9500 . ?
C11 C12 1.4492(14) . ?
C12 C13 1.3419(14) . ?
C12 H2 0.9500 . ?
C13 C14 1.4678(14) . ?
C13 H3 0.9500 . ?
C14 O2 1.2243(13) . ?
C14 C15 1.4970(15) . ?
C15 N1 1.3340(14) . ?
C15 C18 1.3946(15) . ?
N1 C16 1.3330(15) . ?
C16 C17 1.3889(18) . ?
C16 H4 0.9500 . ?
N2 C17 1.3327(18) . ?
N2 C18 1.3356(15) . ?
C17 H5 0.9500 . ?
C18 H6 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 C1 C2 C3 -10.60(18) . . . . ?
O1 C1 C2 C6 179.19(12) . . . . ?
O1 C1 C2 Fe1 -95.55(14) . . . . ?
C6 C2 C3 C4 -0.15(12) . . . . ?
C1 C2 C3 C4 -171.85(10) . . . . ?
Fe1 C2 C3 C4 -59.77(7) . . . . ?
C6 C2 C3 Fe1 59.62(7) . . . . ?
C1 C2 C3 Fe1 -112.08(10) . . . . ?
C2 C3 C4 C5 -0.50(12) . . . . ?
Fe1 C3 C4 C5 -59.38(7) . . . . ?
C2 C3 C4 Fe1 58.88(7) . . . . ?
C3 C4 C5 C6 0.97(12) . . . . ?
Fe1 C4 C5 C6 -57.91(7) . . . . ?
C3 C4 C5 Fe1 58.88(7) . . . . ?
C4 C5 C6 C2 -1.05(12) . . . . ?
Fe1 C5 C6 C2 -59.36(7) . . . . ?
C4 C5 C6 Fe1 58.31(7) . . . . ?
C3 C2 C6 C5 0.74(11) . . . . ?
C1 C2 C6 C5 172.31(10) . . . . ?
Fe1 C2 C6 C5 60.48(7) . . . . ?
C3 C2 C6 Fe1 -59.74(7) . . . . ?
C1 C2 C6 Fe1 111.84(11) . . . . ?
C11 C7 C8 C9 -0.41(11) . . . . ?
Fe1 C7 C8 C9 59.52(7) . . . . ?
C11 C7 C8 Fe1 -59.93(7) . . . . ?
C7 C8 C9 C10 -0.46(12) . . . . ?
Fe1 C8 C9 C10 58.36(7) . . . . ?
C7 C8 C9 Fe1 -58.82(7) . . . . ?
C8 C9 C10 C11 1.16(11) . . . . ?
Fe1 C9 C10 C11 59.47(7) . . . . ?
C8 C9 C10 Fe1 -58.32(7) . . . . ?
C9 C10 C11 C7 -1.40(11) . . . . ?
Fe1 C10 C11 C7 58.50(7) . . . . ?
C9 C10 C11 C12 -178.84(9) . . . . ?
Fe1 C10 C11 C12 -118.94(10) . . . . ?
C9 C10 C11 Fe1 -59.90(7) . . . . ?
C8 C7 C11 C10 1.11(11) . . . . ?
Fe1 C7 C11 C10 -58.94(7) . . . . ?
C8 C7 C11 C12 178.59(9) . . . . ?
Fe1 C7 C11 C12 118.54(10) . . . . ?
C8 C7 C11 Fe1 60.05(7) . . . . ?
C10 C11 C12 C13 -6.19(17) . . . . ?
C7 C11 C12 C13 176.82(10) . . . . ?
Fe1 C11 C12 C13 -95.58(12) . . . . ?
C11 C12 C13 C14 -177.85(9) . . . . ?
C12 C13 C14 O2 -2.08(16) . . . . ?
C12 C13 C14 C15 177.69(9) . . . . ?
O2 C14 C15 N1 -174.02(10) . . . . ?
C13 C14 C15 N1 6.19(14) . . . . ?
O2 C14 C15 C18 5.95(15) . . . . ?
C13 C14 C15 C18 -173.83(10) . . . . ?
C18 C15 N1 C16 -1.85(16) . . . . ?
C14 C15 N1 C16 178.12(10) . . . . ?
C15 N1 C16 C17 1.18(18) . . . . ?
C18 N2 C17 C16 -1.89(19) . . . . ?
N1 C16 C17 N2 0.7(2) . . . . ?
C17 N2 C18 C15 1.22(17) . . . . ?
N1 C15 C18 N2 0.67(17) . . . . ?
C14 C15 C18 N2 -179.30(10) . . . . ?
