#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:53:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559761.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_1559761
loop_
_publ_author_name
'Millward, Makenzie J.'
'Ellis, Emily'
'Ward, John W.'
'Clayden, Jonathan'
_publ_section_title
;
 Hydantoin-bridged medium ring scaffolds by migratory insertion of
 urea-tethered nitrile anions into aromatic C-N bonds.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2091
_journal_page_last               2096
_journal_paper_doi               10.1039/d0sc06188c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C18 H23 N3 O, 1.5(H2 O)'
_chemical_formula_sum            'C18 H26 N3 O2.5'
_chemical_formula_weight         324.42
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.7306(19)
_cell_angle_beta                 95.390(2)
_cell_angle_gamma                108.1269(18)
_cell_formula_units_Z            2
_cell_length_a                   7.6118(2)
_cell_length_b                   9.3656(3)
_cell_length_c                   12.1634(4)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      2.30
_cell_volume                     816.35(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18692
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0582 before and 0.0412 after correction. The Ratio of minimum to maximum transmission is 0.8637. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM:Et2O'
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0428
_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)+(0.0567P)²+0.2838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4047
_reflns_number_total             4993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06188c2.cif
_cod_data_source_block           mm102_1
_cod_depositor_comments
;Adding full bibliography for 1559758--1559767.cif.

 Adding full bibliography for 1559758--1559767.cif.
;
_cod_original_formula_sum        'C18 H26 N3 O2.50'
_cod_database_code               1559761
_shelxl_version_number           2013-4
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O3(0.5) H3C(0.5) H3D(0.5)
3.a Free rotating group:
 O3(H3C,H3D)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_olex2_exptl_crystal_mounting_method 'Oil on pip'
_olex2_submission_special_instructions 'No special instructions were received'
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 0.07429(14) 0.60387(11) 0.30322(9) 0.01097(19) Uani 1 1 d . . . . .
C2 C 0.06715(16) 0.70562(12) 0.40665(9) 0.0153(2) Uani 1 1 d . . . . .
H2A H 0.0131 0.6410 0.4642 0.018 Uiso 1 1 calc R . . . .
H2B H 0.1957 0.7675 0.4369 0.018 Uiso 1 1 calc R . . . .
C3 C -0.04792(17) 0.81066(14) 0.38213(10) 0.0190(2) Uani 1 1 d . . . . .
H3A H -0.0530 0.8691 0.4519 0.023 Uiso 1 1 calc R . . . .
H3B H 0.0128 0.8829 0.3306 0.023 Uiso 1 1 calc R . . . .
C4 C -0.24526(17) 0.72042(14) 0.33067(10) 0.0192(2) Uani 1 1 d . . . . .
H4A H -0.3100 0.6543 0.3846 0.023 Uiso 1 1 calc R . . . .
H4B H -0.3157 0.7903 0.3122 0.023 Uiso 1 1 calc R . . . .
C5 C -0.23882(15) 0.62483(12) 0.22597(9) 0.0147(2) Uani 1 1 d . . . . .
H5A H -0.3661 0.5579 0.1978 0.018 Uiso 1 1 calc R . . . .
H5B H -0.1919 0.6914 0.1680 0.018 Uiso 1 1 calc R . . . .
C6 C -0.18135(14) 0.38405(12) 0.25919(9) 0.01196(19) Uani 1 1 d . . . . .
C7 C -0.03777(15) 0.18306(12) 0.29679(10) 0.0151(2) Uani 1 1 d . . . . .
H7A H -0.1461 0.1221 0.3309 0.018 Uiso 1 1 calc R . . . .
H7B H 0.0763 0.1749 0.3384 0.018 Uiso 1 1 calc R . . . .
C8 C -0.05235(15) 0.11922(12) 0.17537(10) 0.0162(2) Uani 1 1 d . . . . .
H8A H -0.1452 0.1528 0.1308 0.019 Uiso 1 1 calc R . . . .
H8B H -0.1010 0.0077 0.1715 0.019 Uiso 1 1 calc R . . . .
C9 C 0.12880(16) 0.16319(12) 0.12075(10) 0.0179(2) Uani 1 1 d . . . . .
H9A H 0.2100 0.1085 0.1534 0.021 Uiso 1 1 calc R . . . .
H9B H 0.0972 0.1268 0.0409 0.021 Uiso 1 1 calc R . . . .
C10 C 0.24128(14) 0.33139(12) 0.13093(9) 0.0141(2) Uani 1 1 d . . . . .
H10A H 0.3511 0.3444 0.0903 0.017 Uiso 1 1 calc R . . . .
H10B H 0.2875 0.3656 0.2101 0.017 Uiso 1 1 calc R . . . .
C11 C 0.13229(14) 0.43336(12) 0.08624(9) 0.01217(19) Uani 1 1 d . . . . .
H11A H 0.1140 0.4178 0.0041 0.015 Uiso 1 1 calc R . . . .
H11B H 0.0078 0.4029 0.1124 0.015 Uiso 1 1 calc R . . . .
C12 C 0.22953(14) 0.59962(12) 0.12245(9) 0.01158(19) Uani 1 1 d . . . . .
C13 C 0.35422(15) 0.67831(13) 0.05279(9) 0.0153(2) Uani 1 1 d . . . . .
H13 H 0.3681 0.6261 -0.0137 0.018 Uiso 1 1 calc R . . . .
C14 C 0.45842(15) 0.82972(13) 0.07704(10) 0.0182(2) Uani 1 1 d . . . . .
H14 H 0.5419 0.8796 0.0279 0.022 Uiso 1 1 calc R . . . .
C15 C 0.43914(15) 0.90691(13) 0.17364(10) 0.0182(2) Uani 1 1 d . . . . .
H15 H 0.5099 1.0104 0.1917 0.022 Uiso 1 1 calc R . . . .
C16 C 0.31517(15) 0.83183(12) 0.24420(10) 0.0151(2) Uani 1 1 d . . . . .
H16 H 0.3029 0.8857 0.3104 0.018 Uiso 1 1 calc R . . . .
C17 C 0.20805(14) 0.67957(11) 0.22084(9) 0.01110(19) Uani 1 1 d . . . . .
C18 C 0.12029(14) 0.46617(12) 0.34229(9) 0.01149(19) Uani 1 1 d . . . . .
N1 N -0.11771(12) 0.53358(10) 0.24885(8) 0.01142(17) Uani 1 1 d . . . . .
N2 N -0.03201(12) 0.34146(10) 0.30576(8) 0.01219(18) Uani 1 1 d . . . . .
N3 N 0.26689(13) 0.46207(11) 0.40019(8) 0.01535(19) Uani 1 1 d . . . . .
H3 H 0.344(2) 0.5532(19) 0.4197(13) 0.024(4) Uiso 1 1 d . . . . .
O1 O -0.33932(11) 0.29648(9) 0.23195(7) 0.01649(17) Uani 1 1 d . . . . .
O2 O 0.53881(15) 0.75445(13) 0.57580(9) 0.0316(2) Uani 1 1 d . . . . .
H2C H 0.490(3) 0.752(2) 0.637(2) 0.055(6) Uiso 1 1 d . . . . .
H2D H 0.608(3) 0.695(2) 0.5820(17) 0.048(6) Uiso 1 1 d . . . . .
O3 O 0.3814(3) -0.0038(2) 0.53501(18) 0.0301(4) Uani 0.5 1 d . . P A -1
H3C H 0.4353 0.0702 0.4975 0.045 Uiso 0.5 1 d G . P A -1
H3D H 0.3769 0.0314 0.6022 0.045 Uiso 0.5 1 d G . P A -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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 C1 C2 116.21(9) . . ?
C18 C1 C2 108.23(8) . . ?
C18 C1 C17 110.37(8) . . ?
N1 C1 C2 107.76(8) . . ?
N1 C1 C17 111.92(8) . . ?
N1 C1 C18 101.25(8) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 113.05(9) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.81(10) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.93(9) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N1 C5 C4 110.55(9) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C6 N2 107.90(9) . . ?
O1 C6 N1 127.90(10) . . ?
O1 C6 N2 124.19(10) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
N2 C7 C8 111.85(9) . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
C7 C8 C9 116.37(9) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
C8 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 C8 116.84(9) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.57(9) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.09(9) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 116.05(9) . . ?
C13 C12 C17 118.13(10) . . ?
C17 C12 C11 125.81(9) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.64(11) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.16(10) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.49(10) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.19(11) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C1 122.36(9) . . ?
C16 C17 C1 119.24(9) . . ?
C16 C17 C12 118.39(10) . . ?
N2 C18 C1 107.00(8) . . ?
N3 C18 C1 128.49(10) . . ?
N3 C18 N2 124.48(10) . . ?
C5 N1 C1 120.70(8) . . ?
C6 N1 C1 111.94(8) . . ?
C6 N1 C5 123.65(9) . . ?
C6 N2 C7 121.21(9) . . ?
C18 N2 C6 111.06(9) . . ?
C18 N2 C7 126.98(9) . . ?
C18 N3 H3 110.8(11) . . ?
H2C O2 H2D 105.3(19) . . ?
H3C O3 H3D 109.5 . . ?
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 C2 1.5436(15) . ?
C1 C17 1.5421(14) . ?
C1 C18 1.5301(14) . ?
C1 N1 1.4730(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5327(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5254(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5219(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N1 1.4597(13) . ?
C6 N1 1.3505(14) . ?
C6 N2 1.4010(13) . ?
C6 O1 1.2265(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5375(16) . ?
C7 N2 1.4671(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5384(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5315(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5399(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5162(14) . ?
C12 C13 1.3996(14) . ?
C12 C17 1.4199(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3888(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3830(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3926(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3997(14) . ?
C18 N2 1.3779(13) . ?
C18 N3 1.2748(14) . ?
N3 H3 0.874(17) . ?
O2 H2C 0.86(2) . ?
O2 H2D 0.89(2) . ?
O3 H3C 0.8699 . ?
O3 H3D 0.8695 . ?
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
O2 H2C O1 0.86(2) 2.05(2) 2.8918(14) 168(2) 2_566
O2 H2D N3 0.89(2) 1.99(2) 2.8717(14) 172.1(19) 2_666
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
C1 C2 C3 C4 56.24(13) . . . . ?
C1 C18 N2 C6 -7.42(11) . . . . ?
C1 C18 N2 C7 162.74(10) . . . . ?
C2 C1 C17 C12 179.73(9) . . . . ?
C2 C1 C17 C16 0.90(14) . . . . ?
C2 C1 C18 N2 115.53(9) . . . . ?
C2 C1 C18 N3 -62.67(14) . . . . ?
C2 C1 N1 C5 49.11(12) . . . . ?
C2 C1 N1 C6 -109.94(10) . . . . ?
C2 C3 C4 C5 -56.73(13) . . . . ?
C3 C4 C5 N1 52.76(12) . . . . ?
C4 C5 N1 C1 -52.45(13) . . . . ?
C4 C5 N1 C6 104.06(12) . . . . ?
C7 C8 C9 C10 -50.31(14) . . . . ?
C8 C7 N2 C6 62.30(13) . . . . ?
C8 C7 N2 C18 -106.95(12) . . . . ?
C8 C9 C10 C11 -56.43(14) . . . . ?
C9 C10 C11 C12 165.81(9) . . . . ?
C10 C11 C12 C13 89.20(11) . . . . ?
C10 C11 C12 C17 -89.21(12) . . . . ?
C11 C12 C13 C14 -177.65(10) . . . . ?
C11 C12 C17 C1 -1.72(16) . . . . ?
C11 C12 C17 C16 177.12(10) . . . . ?
C12 C13 C14 C15 -0.05(17) . . . . ?
C13 C12 C17 C1 179.91(9) . . . . ?
C13 C12 C17 C16 -1.26(15) . . . . ?
C13 C14 C15 C16 -0.38(17) . . . . ?
C14 C15 C16 C17 -0.04(17) . . . . ?
C15 C16 C17 C1 179.74(9) . . . . ?
C15 C16 C17 C12 0.87(16) . . . . ?
C17 C1 C2 C3 77.61(12) . . . . ?
C17 C1 C18 N2 -116.28(9) . . . . ?
C17 C1 C18 N3 65.52(14) . . . . ?
C17 C1 N1 C5 -79.85(11) . . . . ?
C17 C1 N1 C6 121.10(9) . . . . ?
C17 C12 C13 C14 0.88(16) . . . . ?
C18 C1 C2 C3 -157.60(9) . . . . ?
C18 C1 C17 C12 56.04(12) . . . . ?
C18 C1 C17 C16 -122.78(10) . . . . ?
C18 C1 N1 C5 162.60(9) . . . . ?
C18 C1 N1 C6 3.55(11) . . . . ?
N1 C1 C2 C3 -48.87(12) . . . . ?
N1 C1 C17 C12 -55.90(12) . . . . ?
N1 C1 C17 C16 125.27(10) . . . . ?
N1 C1 C18 N2 2.39(10) . . . . ?
N1 C1 C18 N3 -175.80(11) . . . . ?
N1 C6 N2 C7 -161.00(9) . . . . ?
N1 C6 N2 C18 9.81(12) . . . . ?
N2 C6 N1 C1 -8.12(11) . . . . ?
N2 C6 N1 C5 -166.44(9) . . . . ?
N2 C7 C8 C9 78.32(12) . . . . ?
N3 C18 N2 C6 170.87(10) . . . . ?
N3 C18 N2 C7 -18.97(17) . . . . ?
O1 C6 N1 C1 173.12(10) . . . . ?
O1 C6 N1 C5 14.80(17) . . . . ?
O1 C6 N2 C7 17.82(16) . . . . ?
O1 C6 N2 C18 -171.37(10) . . . . ?
