#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558051.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_1558051
loop_
_publ_author_name
'Horiuchi, Sachio'
'Ishibashi, Shoji'
'Haruki, Rie'
'Kumai, Reiji'
'Inada, Satoshi'
'Aoyagi, Shigenobu'
_publ_section_title
;
 Metaelectric multiphase transitions in a highly polarizable molecular
 crystal.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6183
_journal_page_last               6192
_journal_paper_doi               10.1039/d0sc01687j
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C15 H12 N4'
_chemical_formula_sum            'C15 H12 N4'
_chemical_formula_weight         248.29
_chemical_name_systematic
'N-deuterated bis-(1H-benzimidazol-2-yl)-methane'
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   18.3126(4)
_cell_length_b                   18.3126(4)
_cell_length_c                   15.7252(5)
_cell_measurement_reflns_used    8307
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.49
_cell_volume                     5273.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21499
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.487
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.931
_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            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2080.00
_exptl_crystal_preparation       'Dielectric properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol-d'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
;
 Flack x determined using 2685 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                7162
_reflns_number_total             11425
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0sc01687j2.cif
_cod_data_source_block           BI2C-d2
_cod_depositor_comments
;Adding full bibliography for 1558050--1558054.cif.

 Adding full bibliography for 1558050--1558054.cif.
;
_cod_database_code               1558051
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 -Y,+X,3/4+Z
4 +Y,-X,1/4+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 0.07168(18) 0.83018(19) 0.4671(2) 0.0484(9) Uani 1 1 d . . . . .
H3B H 0.025723 0.828747 0.456032 0.058 Uiso 1 1 calc R U . . .
N2 N 0.19141(18) 0.8196(2) 0.4493(3) 0.0614(11) Uani 1 1 d . . . . .
N3 N 0.06513(17) 0.65689(19) 0.2880(2) 0.0492(9) Uani 1 1 d . . . . .
H8A H 0.024378 0.671867 0.267124 0.059 Uiso 1 1 calc R U . . .
N4 N 0.17444(18) 0.6610(2) 0.3487(2) 0.0493(9) Uani 1 1 d . . . . .
N5 N 0.31903(17) 0.8393(2) 0.3534(2) 0.0491(9) Uani 1 1 d . . . . .
H15A H 0.280753 0.824269 0.379863 0.059 Uiso 1 1 calc R U . . .
N6 N 0.42528(17) 0.83519(18) 0.2854(2) 0.0467(8) Uani 1 1 d . . . . .
N7 N 0.29981(18) 0.6743(2) 0.4552(3) 0.0621(11) Uani 1 1 d . . . . .
H20A H 0.257532 0.681335 0.432878 0.075 Uiso 1 1 calc R U . . .
N8 N 0.42010(18) 0.6701(2) 0.4668(2) 0.0476(9) Uani 1 1 d . . . . .
N9 N 0.57092(18) 0.83047(18) 0.2336(2) 0.0464(9) Uani 1 1 d . . . . .
H27A H 0.524755 0.827501 0.242988 0.056 Uiso 1 1 calc R U . . .
N10 N 0.68919(19) 0.8216(2) 0.2566(2) 0.0606(11) Uani 1 1 d . . . . .
N11 N 0.56621(19) 0.6598(2) 0.4172(2) 0.0524(9) Uani 1 1 d . . . . .
H32A H 0.525399 0.674655 0.437977 0.063 Uiso 1 1 calc R U . . .
N12 N 0.67403(17) 0.6638(2) 0.3540(2) 0.0506(9) Uani 1 1 d . . . . .
N13 N 0.81871(16) 0.84207(19) 0.3496(2) 0.0475(9) Uani 1 1 d . . . . .
H39B H 0.780829 0.827486 0.322069 0.057 Uiso 1 1 calc R U . . .
N14 N 0.92425(18) 0.83754(19) 0.4180(2) 0.0486(9) Uani 1 1 d . . . . .
N15 N 0.8013(2) 0.6789(2) 0.2502(3) 0.0628(11) Uani 1 1 d . . . . .
H44A H 0.759616 0.688942 0.272402 0.075 Uiso 1 1 calc R U . . .
N16 N 0.92077(19) 0.6696(2) 0.2364(2) 0.0516(10) Uani 1 1 d . . . . .
C1 C 0.1109(2) 0.7803(2) 0.3301(3) 0.0505(10) Uani 1 1 d . . . . .
H1A H 0.145218 0.802172 0.290603 0.061 Uiso 1 1 calc R U . . .
H2C H 0.062186 0.794465 0.312377 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1247(2) 0.8103(2) 0.4156(3) 0.0461(11) Uani 1 1 d . . . . .
C3 C 0.1036(2) 0.8543(3) 0.5440(3) 0.0503(11) Uani 1 1 d . . . . .
C4 C 0.0750(3) 0.8817(3) 0.6167(3) 0.0744(15) Uani 1 1 d . . . . .
H4A H 0.024932 0.888232 0.622998 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1228(3) 0.8996(3) 0.6811(4) 0.091(2) Uani 1 1 d . . . . .
H5B H 0.104469 0.918737 0.731597 0.109 Uiso 1 1 calc R U . . .
C6 C 0.1964(3) 0.8899(4) 0.6725(4) 0.100(2) Uani 1 1 d . . . . .
H6A H 0.226998 0.898112 0.718754 0.121 Uiso 1 1 calc R U . . .
C7 C 0.2268(3) 0.8672(3) 0.5928(4) 0.104(2) Uani 1 1 d . . . . .
H7B H 0.276902 0.866527 0.582960 0.125 Uiso 1 1 calc R U . . .
C8 C 0.1765(2) 0.8461(3) 0.5310(3) 0.0539(11) Uani 1 1 d . . . . .
C9 C 0.1172(2) 0.6984(3) 0.3236(2) 0.0448(10) Uani 1 1 d . . . . .
C10 C 0.0893(2) 0.5859(3) 0.2911(3) 0.0492(11) Uani 1 1 d . . . . .
C11 C 0.0596(2) 0.5217(3) 0.2610(3) 0.0655(14) Uani 1 1 d . . . . .
H9B H 0.013904 0.520653 0.235301 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1002(3) 0.4597(3) 0.2705(4) 0.0754(15) Uani 1 1 d . . . . .
H10A H 0.081766 0.415569 0.250579 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1673(3) 0.4607(3) 0.3085(3) 0.0721(16) Uani 1 1 d . . . . .
H11C H 0.192747 0.417046 0.314307 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1989(3) 0.5248(3) 0.3390(3) 0.0658(14) Uani 1 1 d . . . . .
H12A H 0.244816 0.525068 0.364432 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1578(2) 0.5890(3) 0.3293(3) 0.0464(11) Uani 1 1 d . . . . .
C16 C 0.3735(2) 0.7157(2) 0.3312(3) 0.0497(10) Uani 1 1 d . . . . .
H13A H 0.333834 0.696768 0.296774 0.060 Uiso 1 1 calc R U . . .
H14B H 0.418756 0.697507 0.307024 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3735(2) 0.7975(3) 0.3240(3) 0.0438(10) Uani 1 1 d . . . . .
C18 C 0.3355(2) 0.9105(3) 0.3337(3) 0.0471(11) Uani 1 1 d . . . . .
C19 C 0.2981(2) 0.9760(2) 0.3458(3) 0.0630(13) Uani 1 1 d . . . . .
H16A H 0.253880 0.978123 0.374812 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3309(3) 1.0381(3) 0.3119(3) 0.0695(15) Uani 1 1 d . . . . .
H17A H 0.307926 1.083020 0.318414 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3966(3) 1.0350(3) 0.2691(3) 0.0681(14) Uani 1 1 d . . . . .
H18A H 0.416371 1.077756 0.246947 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4333(2) 0.9705(3) 0.2583(3) 0.0605(13) Uani 1 1 d . . . . .
H19A H 0.477747 0.968969 0.229777 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4018(2) 0.9071(2) 0.2915(3) 0.0466(10) Uani 1 1 d . . . . .
C24 C 0.3660(2) 0.6858(2) 0.4184(3) 0.0459(11) Uani 1 1 d . . . . .
C25 C 0.3148(3) 0.6491(3) 0.5360(3) 0.0575(12) Uani 1 1 d . . . . .
C26 C 0.2667(3) 0.6261(4) 0.5985(4) 0.112(2) Uani 1 1 d . . . . .
H21A H 0.216470 0.624310 0.589987 0.135 Uiso 1 1 calc R U . . .
C27 C 0.3004(3) 0.6051(4) 0.6775(4) 0.103(2) Uani 1 1 d . . . . .
H22A H 0.271413 0.595365 0.724767 0.124 Uiso 1 1 calc R U . . .
C28 C 0.3749(3) 0.5994(3) 0.6836(4) 0.0852(19) Uani 1 1 d . . . . .
H23A H 0.395663 0.581828 0.733534 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4195(3) 0.6194(3) 0.6166(3) 0.0711(14) Uani 1 1 d . . . . .
H24A H 0.469988 0.615281 0.621021 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3883(2) 0.6453(3) 0.5442(3) 0.0478(11) Uani 1 1 d . . . . .
C31 C 0.6100(2) 0.7832(2) 0.3771(2) 0.0518(10) Uani 1 1 d . . . . .
H25A H 0.643582 0.805208 0.417272 0.062 Uiso 1 1 calc R U . . .
H26B H 0.560809 0.797134 0.393366 0.062 Uiso 1 1 calc R U . . .
C32 C 0.6258(2) 0.8120(2) 0.2894(3) 0.0429(10) Uani 1 1 d . . . . .
C33 C 0.6029(2) 0.8540(3) 0.1616(3) 0.0470(11) Uani 1 1 d . . . . .
C34 C 0.5738(3) 0.8786(3) 0.0832(3) 0.0577(12) Uani 1 1 d . . . . .
H28A H 0.523706 0.881210 0.073858 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6228(3) 0.8981(3) 0.0222(4) 0.0799(17) Uani 1 1 d . . . . .
H29A H 0.606189 0.914317 -0.030397 0.096 Uiso 1 1 calc R U . . .
C36 C 0.6982(3) 0.8941(4) 0.0379(4) 0.107(2) Uani 1 1 d . . . . .
H30A H 0.730136 0.911791 -0.003164 0.128 Uiso 1 1 calc R U . . .
C37 C 0.7254(3) 0.8666(3) 0.1079(4) 0.0884(18) Uani 1 1 d . . . . .
H31B H 0.775313 0.858414 0.112756 0.106 Uiso 1 1 calc R U . . .
C38 C 0.6788(3) 0.8495(3) 0.1751(3) 0.0606(13) Uani 1 1 d . . . . .
C39 C 0.6169(2) 0.7025(3) 0.3812(2) 0.0426(10) Uani 1 1 d . . . . .
C40 C 0.5897(2) 0.5884(3) 0.4155(2) 0.0491(11) Uani 1 1 d . . . . .
C41 C 0.5600(3) 0.5236(3) 0.4442(4) 0.0715(15) Uani 1 1 d . . . . .
H33A H 0.514416 0.522185 0.470086 0.086 Uiso 1 1 calc R U . . .
C42 C 0.6011(3) 0.4610(3) 0.4327(4) 0.0756(15) Uani 1 1 d . . . . .
H34A H 0.582806 0.416293 0.450912 0.091 Uiso 1 1 calc R U . . .
C43 C 0.6697(3) 0.4643(3) 0.3940(3) 0.0701(16) Uani 1 1 d . . . . .
H35A H 0.696650 0.421588 0.387577 0.084 Uiso 1 1 calc R U . . .
C44 C 0.6981(2) 0.5285(3) 0.3654(3) 0.0616(13) Uani 1 1 d . . . . .
H36A H 0.743696 0.529610 0.339354 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6582(2) 0.5920(3) 0.3756(3) 0.0485(11) Uani 1 1 d . . . . .
C46 C 0.8728(2) 0.7178(2) 0.3765(3) 0.0531(11) Uani 1 1 d . . . . .
H37A H 0.832689 0.699741 0.410777 0.064 Uiso 1 1 calc R U . . .
H38B H 0.917836 0.699439 0.400870 0.064 Uiso 1 1 calc R U . . .
C47 C 0.8734(2) 0.7991(3) 0.3803(2) 0.0427(10) Uani 1 1 d . . . . .
C48 C 0.8353(2) 0.9134(3) 0.3708(3) 0.0470(11) Uani 1 1 d . . . . .
C49 C 0.7984(2) 0.9779(3) 0.3591(3) 0.0608(13) Uani 1 1 d . . . . .
H40A H 0.753737 0.979320 0.331057 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8298(3) 1.0399(3) 0.3903(3) 0.0712(16) Uani 1 1 d . . . . .
H41A H 0.805523 1.084177 0.384104 0.085 Uiso 1 1 calc R U . . .
C51 C 0.8975(3) 1.0385(3) 0.4314(4) 0.0755(15) Uani 1 1 d . . . . .
H42A H 0.918217 1.081886 0.450591 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9339(3) 0.9733(3) 0.4437(4) 0.0711(15) Uani 1 1 d . . . . .
H43A H 0.978637 0.972074 0.471707 0.085 Uiso 1 1 calc R U . . .
C53 C 0.9024(2) 0.9100(3) 0.4136(2) 0.0494(11) Uani 1 1 d . . . . .
C54 C 0.8651(2) 0.6886(2) 0.2873(3) 0.0405(10) Uani 1 1 d . . . . .
C55 C 0.8120(2) 0.6500(3) 0.1698(3) 0.0619(14) Uani 1 1 d . . . . .
C56 C 0.7686(3) 0.6322(3) 0.1011(4) 0.093(2) Uani 1 1 d . . . . .
H45A H 0.718486 0.640001 0.102636 0.112 Uiso 1 1 calc R U . . .
C57 C 0.7996(3) 0.6041(4) 0.0338(5) 0.114(3) Uani 1 1 d . . . . .
H46A H 0.769844 0.586365 -0.009451 0.137 Uiso 1 1 calc R U . . .
C58 C 0.8753(3) 0.5995(3) 0.0234(4) 0.0880(19) Uani 1 1 d . . . . .
H47A H 0.894413 0.582438 -0.027592 0.106 Uiso 1 1 calc R U . . .
C59 C 0.9211(3) 0.6197(3) 0.0871(3) 0.0668(13) Uani 1 1 d . . . . .
H48A H 0.971506 0.616655 0.080773 0.080 Uiso 1 1 calc R U . . .
C60 C 0.8889(2) 0.6457(3) 0.1640(3) 0.0491(11) 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(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
C2 N1 C3 108.0(3) . . ?
C2 N1 H3B 126.0 . . ?
C3 N1 H3B 126.0 . . ?
C2 N2 C8 103.2(4) . . ?
C9 N3 C10 107.0(3) . . ?
C9 N3 H8A 126.5 . . ?
C10 N3 H8A 126.5 . . ?
C9 N4 C15 104.8(3) . . ?
C17 N5 C18 107.5(4) . . ?
C17 N5 H15A 126.3 . . ?
C18 N5 H15A 126.3 . . ?
C17 N6 C23 103.9(3) . . ?
C24 N7 C25 105.5(4) . . ?
C24 N7 H20A 127.3 . . ?
C25 N7 H20A 127.3 . . ?
C24 N8 C30 105.3(3) . . ?
C33 N9 C32 107.3(3) . . ?
C33 N9 H27A 126.3 . . ?
C32 N9 H27A 126.4 . . ?
C32 N10 C38 107.3(4) . . ?
C39 N11 C40 109.3(4) . . ?
C39 N11 H32A 125.3 . . ?
C40 N11 H32A 125.4 . . ?
C39 N12 C45 105.2(3) . . ?
C47 N13 C48 107.4(3) . . ?
C47 N13 H39B 126.3 . . ?
C48 N13 H39B 126.3 . . ?
C47 N14 C53 106.6(3) . . ?
C54 N15 C55 109.3(4) . . ?
C54 N15 H44A 125.3 . . ?
C55 N15 H44A 125.4 . . ?
C54 N16 C60 104.9(3) . . ?
C2 C1 C9 114.8(4) . . ?
C2 C1 H1A 108.6 . . ?
C9 C1 H1A 108.5 . . ?
C2 C1 H2C 108.6 . . ?
C9 C1 H2C 108.6 . . ?
H1A C1 H2C 107.5 . . ?
N1 C2 N2 113.2(4) . . ?
N1 C2 C1 122.6(4) . . ?
N2 C2 C1 124.2(4) . . ?
C4 C3 C8 123.2(4) . . ?
C4 C3 N1 132.7(4) . . ?
C8 C3 N1 104.1(4) . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 H4A 121.3 . . ?
C5 C4 H4A 121.1 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5B 119.2 . . ?
C4 C5 H5B 119.2 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 115.6(5) . . ?
C8 C7 H7B 122.2 . . ?
C6 C7 H7B 122.1 . . ?
C3 C8 C7 121.0(4) . . ?
C3 C8 N2 111.6(4) . . ?
C7 C8 N2 127.3(4) . . ?
N4 C9 N3 113.4(4) . . ?
N4 C9 C1 124.1(4) . . ?
N3 C9 C1 122.5(4) . . ?
N3 C10 C11 131.9(4) . . ?
N3 C10 C15 105.5(4) . . ?
C11 C10 C15 122.5(5) . . ?
C12 C11 C10 117.2(5) . . ?
C12 C11 H9B 121.3 . . ?
C10 C11 H9B 121.4 . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H10A 119.2 . . ?
C11 C12 H10A 119.1 . . ?
C12 C13 C14 122.4(5) . . ?
C12 C13 H11C 118.8 . . ?
C14 C13 H11C 118.8 . . ?
C13 C14 C15 116.3(5) . . ?
C13 C14 H12A 121.8 . . ?
C15 C14 H12A 121.9 . . ?
N4 C15 C10 109.3(4) . . ?
N4 C15 C14 130.8(4) . . ?
C10 C15 C14 119.8(5) . . ?
C24 C16 C17 115.9(4) . . ?
C24 C16 H13A 108.3 . . ?
C17 C16 H13A 108.2 . . ?
C24 C16 H14B 108.3 . . ?
C17 C16 H14B 108.3 . . ?
H13A C16 H14B 107.4 . . ?
N6 C17 N5 113.3(4) . . ?
N6 C17 C16 123.7(4) . . ?
N5 C17 C16 123.0(4) . . ?
N5 C18 C23 104.9(4) . . ?
N5 C18 C19 132.6(4) . . ?
C23 C18 C19 122.4(4) . . ?
C20 C19 C18 115.9(5) . . ?
C20 C19 H16A 122.0 . . ?
C18 C19 H16A 122.1 . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 H17A 119.0 . . ?
C19 C20 H17A 119.0 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H18A 119.2 . . ?
C20 C21 H18A 119.3 . . ?
C21 C22 C23 117.9(5) . . ?
C21 C22 H19A 121.0 . . ?
C23 C22 H19A 121.1 . . ?
C18 C23 N6 110.4(4) . . ?
C18 C23 C22 120.2(5) . . ?
N6 C23 C22 129.3(4) . . ?
N8 C24 N7 113.6(4) . . ?
N8 C24 C16 124.1(4) . . ?
N7 C24 C16 122.2(4) . . ?
C30 C25 N7 107.6(4) . . ?
C30 C25 C26 123.3(4) . . ?
N7 C25 C26 129.0(4) . . ?
C25 C26 C27 114.9(5) . . ?
C25 C26 H21A 122.6 . . ?
C27 C26 H21A 122.5 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H22A 119.7 . . ?
C26 C27 H22A 119.9 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H23A 119.5 . . ?
C29 C28 H23A 119.5 . . ?
C30 C29 C28 118.8(5) . . ?
C30 C29 H24A 120.7 . . ?
C28 C29 H24A 120.5 . . ?
C25 C30 C29 121.1(4) . . ?
C25 C30 N8 108.0(4) . . ?
C29 C30 N8 130.9(4) . . ?
C39 C31 C32 111.9(4) . . ?
C39 C31 H25A 109.3 . . ?
C32 C31 H25A 109.2 . . ?
C39 C31 H26B 109.2 . . ?
C32 C31 H26B 109.2 . . ?
H25A C31 H26B 107.9 . . ?
N10 C32 N9 111.8(4) . . ?
N10 C32 C31 126.3(4) . . ?
N9 C32 C31 122.0(4) . . ?
N9 C33 C38 106.5(4) . . ?
N9 C33 C34 132.1(4) . . ?
C38 C33 C34 121.4(4) . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 H28A 121.8 . . ?
C33 C34 H28A 121.6 . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H29A 119.6 . . ?
C36 C35 H29A 119.7 . . ?
C37 C36 C35 122.8(5) . . ?
C37 C36 H30A 118.5 . . ?
C35 C36 H30A 118.7 . . ?
C36 C37 C38 119.4(5) . . ?
C36 C37 H31B 120.4 . . ?
C38 C37 H31B 120.2 . . ?
C37 C38 N10 134.1(4) . . ?
C37 C38 C33 118.5(4) . . ?
N10 C38 C33 107.1(4) . . ?
N12 C39 N11 111.6(4) . . ?
N12 C39 C31 125.6(4) . . ?
N11 C39 C31 122.7(4) . . ?
N11 C40 C41 133.4(4) . . ?
N11 C40 C45 104.0(4) . . ?
C41 C40 C45 122.6(5) . . ?
C40 C41 C42 117.1(5) . . ?
C40 C41 H33A 121.4 . . ?
C42 C41 H33A 121.5 . . ?
C41 C42 C43 120.7(5) . . ?
C41 C42 H34A 119.7 . . ?
C43 C42 H34A 119.6 . . ?
C44 C43 C42 121.6(5) . . ?
C44 C43 H35A 119.2 . . ?
C42 C43 H35A 119.2 . . ?
C43 C44 C45 119.1(5) . . ?
C43 C44 H36A 120.5 . . ?
C45 C44 H36A 120.4 . . ?
C44 C45 N12 131.1(4) . . ?
C44 C45 C40 119.0(5) . . ?
N12 C45 C40 109.9(4) . . ?
C47 C46 C54 113.2(3) . . ?
C47 C46 H37A 109.0 . . ?
C54 C46 H37A 108.9 . . ?
C47 C46 H38B 108.9 . . ?
C54 C46 H38B 108.9 . . ?
H37A C46 H38B 107.8 . . ?
N14 C47 N13 111.9(4) . . ?
N14 C47 C46 124.1(4) . . ?
N13 C47 C46 123.9(4) . . ?
C49 C48 N13 132.3(4) . . ?
C49 C48 C53 122.3(5) . . ?
N13 C48 C53 105.4(4) . . ?
C50 C49 C48 117.4(5) . . ?
C50 C49 H40A 121.3 . . ?
C48 C49 H40A 121.2 . . ?
C49 C50 C51 121.7(5) . . ?
C49 C50 H41A 119.1 . . ?
C51 C50 H41A 119.2 . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H42A 119.8 . . ?
C50 C51 H42A 119.7 . . ?
C53 C52 C51 118.5(5) . . ?
C53 C52 H43A 120.7 . . ?
C51 C52 H43A 120.8 . . ?
C52 C53 N14 131.7(4) . . ?
C52 C53 C48 119.6(5) . . ?
N14 C53 C48 108.7(4) . . ?
N15 C54 N16 112.0(4) . . ?
N15 C54 C46 122.9(4) . . ?
N16 C54 C46 125.0(4) . . ?
C56 C55 N15 136.4(4) . . ?
C56 C55 C60 120.7(4) . . ?
N15 C55 C60 102.8(4) . . ?
C57 C56 C55 118.5(5) . . ?
C57 C56 H45A 120.8 . . ?
C55 C56 H45A 120.7 . . ?
C56 C57 C58 123.3(5) . . ?
C56 C57 H46A 118.3 . . ?
C58 C57 H46A 118.4 . . ?
C59 C58 C57 120.7(5) . . ?
C59 C58 H47A 119.6 . . ?
C57 C58 H47A 119.6 . . ?
C58 C59 C60 117.4(4) . . ?
C58 C59 H48A 121.4 . . ?
C60 C59 H48A 121.2 . . ?
N16 C60 C55 111.0(4) . . ?
N16 C60 C59 130.1(4) . . ?
C55 C60 C59 118.9(4) . . ?
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 C2 1.315(5) . ?
N1 C3 1.413(5) . ?
N1 H3B 0.8600 . ?
N2 C2 1.343(5) . ?
N2 C8 1.401(6) . ?
N3 C9 1.343(5) . ?
N3 C10 1.373(5) . ?
N3 H8A 0.8600 . ?
N4 C9 1.313(5) . ?
N4 C15 1.388(6) . ?
N5 C17 1.338(5) . ?
N5 C18 1.375(6) . ?
N5 H15A 0.8600 . ?
N6 C17 1.321(5) . ?
N6 C23 1.388(5) . ?
N7 C24 1.360(5) . ?
N7 C25 1.380(6) . ?
N7 H20A 0.8600 . ?
N8 C24 1.282(5) . ?
N8 C30 1.424(5) . ?
N9 C33 1.345(5) . ?
N9 C32 1.377(5) . ?
N9 H27A 0.8600 . ?
N10 C32 1.282(5) . ?
N10 C38 1.393(6) . ?
N11 C39 1.339(5) . ?
N11 C40 1.377(5) . ?
N11 H32A 0.8600 . ?
N12 C39 1.334(5) . ?
N12 C45 1.388(6) . ?
N13 C47 1.363(5) . ?
N13 C48 1.382(6) . ?
N13 H39B 0.8600 . ?
N14 C47 1.309(5) . ?
N14 C53 1.387(5) . ?
N15 C54 1.317(5) . ?
N15 C55 1.384(6) . ?
N15 H44A 0.8600 . ?
N16 C54 1.342(5) . ?
N16 C60 1.352(6) . ?
C1 C2 1.475(6) . ?
C1 C9 1.506(6) . ?
C1 H1A 0.9700 . ?
C1 H2C 0.9700 . ?
C3 C4 1.354(6) . ?
C3 C8 1.359(6) . ?
C4 C5 1.377(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(7) . ?
C5 H5B 0.9300 . ?
C6 C7 1.434(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(6) . ?
C7 H7B 0.9300 . ?
C10 C11 1.379(6) . ?
C10 C15 1.392(6) . ?
C11 C12 1.366(7) . ?
C11 H9B 0.9300 . ?
C12 C13 1.365(7) . ?
C12 H10A 0.9300 . ?
C13 C14 1.395(6) . ?
C13 H11C 0.9300 . ?
C14 C15 1.404(6) . ?
C14 H12A 0.9300 . ?
C16 C24 1.483(6) . ?
C16 C17 1.503(6) . ?
C16 H13A 0.9700 . ?
C16 H14B 0.9700 . ?
C18 C23 1.383(6) . ?
C18 C19 1.395(6) . ?
C19 C20 1.392(6) . ?
C19 H16A 0.9300 . ?
C20 C21 1.379(7) . ?
C20 H17A 0.9300 . ?
C21 C22 1.369(6) . ?
C21 H18A 0.9300 . ?
C22 C23 1.399(6) . ?
C22 H19A 0.9300 . ?
C25 C30 1.354(6) . ?
C25 C26 1.384(7) . ?
C26 C27 1.440(8) . ?
C26 H21A 0.9300 . ?
C27 C28 1.372(7) . ?
C27 H22A 0.9300 . ?
C28 C29 1.383(7) . ?
C28 H23A 0.9300 . ?
C29 C30 1.359(6) . ?
C29 H24A 0.9300 . ?
C31 C39 1.485(6) . ?
C31 C32 1.504(6) . ?
C31 H25A 0.9700 . ?
C31 H26B 0.9700 . ?
C33 C38 1.408(6) . ?
C33 C34 1.417(6) . ?
C34 C35 1.362(7) . ?
C34 H28A 0.9300 . ?
C35 C36 1.404(7) . ?
C35 H29A 0.9300 . ?
C36 C37 1.310(8) . ?
C36 H30A 0.9300 . ?
C37 C38 1.393(7) . ?
C37 H31B 0.9300 . ?
C40 C41 1.379(6) . ?
C40 C45 1.405(6) . ?
C41 C42 1.383(7) . ?
C41 H33A 0.9300 . ?
C42 C43 1.398(7) . ?
C42 H34A 0.9300 . ?
C43 C44 1.362(6) . ?
C43 H35A 0.9300 . ?
C44 C45 1.383(6) . ?
C44 H36A 0.9300 . ?
C46 C47 1.489(6) . ?
C46 C54 1.508(6) . ?
C46 H37A 0.9700 . ?
C46 H38B 0.9700 . ?
C48 C49 1.373(6) . ?
C48 C53 1.403(6) . ?
C49 C50 1.362(7) . ?
C49 H40A 0.9300 . ?
C50 C51 1.399(7) . ?
C50 H41A 0.9300 . ?
C51 C52 1.382(7) . ?
C51 H42A 0.9300 . ?
C52 C53 1.379(6) . ?
C52 H43A 0.9300 . ?
C55 C56 1.380(7) . ?
C55 C60 1.413(6) . ?
C56 C57 1.306(8) . ?
C56 H45A 0.9300 . ?
C57 C58 1.397(7) . ?
C57 H46A 0.9300 . ?
C58 C59 1.357(7) . ?
C58 H47A 0.9300 . ?
C59 C60 1.428(6) . ?
C59 H48A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H3B N14 . . 1_455 2.811(5) 0.860 1.959 171.1 no
N3 H8A N16 . . 1_455 2.775(5) 0.860 1.958 158.1 no
N5 H15A N2 . . . 2.804(5) 0.860 1.969 163.6 no
N7 H20A N4 . . . 2.852(5) 0.860 2.051 154.8 no
N9 H27A N6 . . . 2.790(5) 0.860 1.945 167.2 no
N11 H32A N8 . . . 2.794(5) 0.860 1.983 156.7 no
N13 H39B N10 . . . 2.811(5) 0.860 1.972 165.0 no
N15 H44A N12 . . . 2.860(5) 0.860 2.078 150.9 no
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
C3 N1 C2 N2 -1.1(6) . . . . ?
C3 N1 C2 C1 178.4(4) . . . . ?
C8 N2 C2 N1 1.8(6) . . . . ?
C8 N2 C2 C1 -177.6(4) . . . . ?
C9 C1 C2 N1 -101.2(5) . . . . ?
C9 C1 C2 N2 78.2(5) . . . . ?
C2 N1 C3 C4 178.4(6) . . . . ?
C2 N1 C3 C8 -0.2(5) . . . . ?
C8 C3 C4 C5 -2.2(10) . . . . ?
N1 C3 C4 C5 179.4(5) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C4 C5 C6 C7 6.0(11) . . . . ?
C5 C6 C7 C8 -8.9(11) . . . . ?
C4 C3 C8 C7 -1.2(9) . . . . ?
N1 C3 C8 C7 177.6(5) . . . . ?
C4 C3 C8 N2 -177.4(5) . . . . ?
N1 C3 C8 N2 1.4(6) . . . . ?
C6 C7 C8 C3 6.6(9) . . . . ?
C6 C7 C8 N2 -177.9(5) . . . . ?
C2 N2 C8 C3 -2.0(6) . . . . ?
C2 N2 C8 C7 -177.8(6) . . . . ?
C15 N4 C9 N3 -1.1(5) . . . . ?
C15 N4 C9 C1 -178.7(4) . . . . ?
C10 N3 C9 N4 1.1(5) . . . . ?
C10 N3 C9 C1 178.7(4) . . . . ?
C2 C1 C9 N4 -53.1(5) . . . . ?
C2 C1 C9 N3 129.6(5) . . . . ?
C9 N3 C10 C11 -177.0(5) . . . . ?
C9 N3 C10 C15 -0.6(5) . . . . ?
N3 C10 C11 C12 176.3(5) . . . . ?
C15 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C9 N4 C15 C10 0.7(5) . . . . ?
C9 N4 C15 C14 177.7(5) . . . . ?
N3 C10 C15 N4 -0.1(5) . . . . ?
C11 C10 C15 N4 176.8(4) . . . . ?
N3 C10 C15 C14 -177.5(4) . . . . ?
C11 C10 C15 C14 -0.6(7) . . . . ?
C13 C14 C15 N4 -176.6(5) . . . . ?
C13 C14 C15 C10 0.1(7) . . . . ?
C23 N6 C17 N5 0.5(5) . . . . ?
C23 N6 C17 C16 177.9(4) . . . . ?
C18 N5 C17 N6 -0.4(5) . . . . ?
C18 N5 C17 C16 -177.9(4) . . . . ?
C24 C16 C17 N6 126.2(5) . . . . ?
C24 C16 C17 N5 -56.6(5) . . . . ?
C17 N5 C18 C23 0.1(5) . . . . ?
C17 N5 C18 C19 177.5(5) . . . . ?
N5 C18 C19 C20 -176.2(5) . . . . ?
C23 C18 C19 C20 0.8(7) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
N5 C18 C23 N6 0.1(5) . . . . ?
C19 C18 C23 N6 -177.5(4) . . . . ?
N5 C18 C23 C22 176.9(4) . . . . ?
C19 C18 C23 C22 -0.8(7) . . . . ?
C17 N6 C23 C18 -0.4(5) . . . . ?
C17 N6 C23 C22 -176.7(4) . . . . ?
C21 C22 C23 C18 0.1(7) . . . . ?
C21 C22 C23 N6 176.1(5) . . . . ?
C30 N8 C24 N7 0.2(5) . . . . ?
C30 N8 C24 C16 178.5(4) . . . . ?
C25 N7 C24 N8 0.4(6) . . . . ?
C25 N7 C24 C16 -177.9(4) . . . . ?
C17 C16 C24 N8 -91.8(5) . . . . ?
C17 C16 C24 N7 86.3(5) . . . . ?
C24 N7 C25 C30 -0.9(6) . . . . ?
C24 N7 C25 C26 -176.7(6) . . . . ?
C30 C25 C26 C27 6.7(10) . . . . ?
N7 C25 C26 C27 -178.0(6) . . . . ?
C25 C26 C27 C28 -8.6(11) . . . . ?
C26 C27 C28 C29 5.5(11) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
N7 C25 C30 C29 -177.5(5) . . . . ?
C26 C25 C30 C29 -1.4(9) . . . . ?
N7 C25 C30 N8 1.0(6) . . . . ?
C26 C25 C30 N8 177.2(5) . . . . ?
C28 C29 C30 C25 -2.4(9) . . . . ?
C28 C29 C30 N8 179.5(5) . . . . ?
C24 N8 C30 C25 -0.7(5) . . . . ?
C24 N8 C30 C29 177.6(6) . . . . ?
C38 N10 C32 N9 1.4(6) . . . . ?
C38 N10 C32 C31 -179.5(4) . . . . ?
C33 N9 C32 N10 -0.8(5) . . . . ?
C33 N9 C32 C31 -180.0(4) . . . . ?
C39 C31 C32 N10 -78.9(5) . . . . ?
C39 C31 C32 N9 100.1(5) . . . . ?
C32 N9 C33 C38 -0.1(5) . . . . ?
C32 N9 C33 C34 178.8(5) . . . . ?
N9 C33 C34 C35 -179.4(5) . . . . ?
C38 C33 C34 C35 -0.6(8) . . . . ?
C33 C34 C35 C36 -0.4(9) . . . . ?
C34 C35 C36 C37 5.5(11) . . . . ?
C35 C36 C37 C38 -9.2(11) . . . . ?
C36 C37 C38 N10 -178.7(6) . . . . ?
C36 C37 C38 C33 7.8(9) . . . . ?
C32 N10 C38 C37 -175.4(6) . . . . ?
C32 N10 C38 C33 -1.4(6) . . . . ?
N9 C33 C38 C37 176.0(5) . . . . ?
C34 C33 C38 C37 -3.0(8) . . . . ?
N9 C33 C38 N10 0.9(6) . . . . ?
C34 C33 C38 N10 -178.1(5) . . . . ?
C45 N12 C39 N11 -0.9(5) . . . . ?
C45 N12 C39 C31 176.4(4) . . . . ?
C40 N11 C39 N12 0.7(5) . . . . ?
C40 N11 C39 C31 -176.7(3) . . . . ?
C32 C31 C39 N12 50.9(5) . . . . ?
C32 C31 C39 N11 -132.1(4) . . . . ?
C39 N11 C40 C41 179.1(5) . . . . ?
C39 N11 C40 C45 -0.2(5) . . . . ?
N11 C40 C41 C42 -178.7(5) . . . . ?
C45 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C41 C42 C43 C44 -0.8(9) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C43 C44 C45 N12 178.9(5) . . . . ?
C43 C44 C45 C40 0.3(7) . . . . ?
C39 N12 C45 C44 -178.0(5) . . . . ?
C39 N12 C45 C40 0.7(5) . . . . ?
N11 C40 C45 C44 178.6(4) . . . . ?
C41 C40 C45 C44 -0.8(7) . . . . ?
N11 C40 C45 N12 -0.4(5) . . . . ?
C41 C40 C45 N12 -179.7(4) . . . . ?
C53 N14 C47 N13 0.8(5) . . . . ?
C53 N14 C47 C46 -175.3(4) . . . . ?
C48 N13 C47 N14 -1.2(5) . . . . ?
C48 N13 C47 C46 175.0(4) . . . . ?
C54 C46 C47 N14 -127.1(4) . . . . ?
C54 C46 C47 N13 57.3(5) . . . . ?
C47 N13 C48 C49 -176.9(5) . . . . ?
C47 N13 C48 C53 1.0(4) . . . . ?
N13 C48 C49 C50 178.2(4) . . . . ?
C53 C48 C49 C50 0.6(7) . . . . ?
C48 C49 C50 C51 1.1(8) . . . . ?
C49 C50 C51 C52 -1.8(9) . . . . ?
C50 C51 C52 C53 0.9(8) . . . . ?
C51 C52 C53 N14 -178.1(5) . . . . ?
C51 C52 C53 C48 0.7(7) . . . . ?
C47 N14 C53 C52 178.8(5) . . . . ?
C47 N14 C53 C48 -0.1(5) . . . . ?
C49 C48 C53 C52 -1.5(7) . . . . ?
N13 C48 C53 C52 -179.7(4) . . . . ?
C49 C48 C53 N14 177.6(4) . . . . ?
N13 C48 C53 N14 -0.6(5) . . . . ?
C55 N15 C54 N16 1.5(6) . . . . ?
C55 N15 C54 C46 -178.7(4) . . . . ?
C60 N16 C54 N15 -1.0(5) . . . . ?
C60 N16 C54 C46 179.2(4) . . . . ?
C47 C46 C54 N15 -85.9(5) . . . . ?
C47 C46 C54 N16 93.9(5) . . . . ?
C54 N15 C55 C56 -175.8(6) . . . . ?
C54 N15 C55 C60 -1.3(6) . . . . ?
N15 C55 C56 C57 -179.2(7) . . . . ?
C60 C55 C56 C57 7.0(10) . . . . ?
C55 C56 C57 C58 -8.2(12) . . . . ?
C56 C57 C58 C59 4.9(12) . . . . ?
C57 C58 C59 C60 -0.2(10) . . . . ?
C54 N16 C60 C55 0.1(6) . . . . ?
C54 N16 C60 C59 178.9(5) . . . . ?
C56 C55 C60 N16 176.3(5) . . . . ?
N15 C55 C60 N16 0.7(6) . . . . ?
C56 C55 C60 C59 -2.7(8) . . . . ?
N15 C55 C60 C59 -178.2(4) . . . . ?
C58 C59 C60 N16 -179.4(5) . . . . ?
C58 C59 C60 C55 -0.7(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306385
