#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558054.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_1558054
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_formula_moiety         'C15 H12 N4'
_chemical_formula_sum            'C15 H12 N4'
_chemical_formula_weight         248.29
_chemical_name_systematic        bis-(1H-benzimidazol-2-yl)-methane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 90.612(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   18.3296(17)
_cell_length_b                   15.7595(15)
_cell_length_c                   18.3254(16)
_cell_measurement_reflns_used    13315
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     5293.3(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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      295
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.021
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080.00
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0725P)²+1.0956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6915
_reflns_number_total             12005
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0sc01687j2.cif
_cod_data_source_block           BI2C-b
_cod_depositor_comments
;Adding full bibliography for 1558050--1558054.cif.

 Adding full bibliography for 1558050--1558054.cif.
;
_cod_database_code               1558054
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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 0.33129(10) 0.36510(11) 0.31985(8) 0.0549(5) Uani 1 1 d . . . . .
N2 N 0.32003(11) 0.34535(12) 0.43892(8) 0.0664(5) Uani 1 1 d . . . . .
N3 N 0.15638(11) 0.18610(11) 0.31430(8) 0.0567(5) Uani 1 1 d . . . . .
N4 N 0.16256(10) 0.24653(11) 0.42384(8) 0.0570(5) Uani 1 1 d . . . . .
N5 N 0.34114(10) 0.25166(11) 0.56720(8) 0.0542(4) Uani 1 1 d . . . . .
N6 N 0.33818(10) 0.18419(11) 0.67357(8) 0.0557(5) Uani 1 1 d . . . . .
N7 N 0.17740(12) 0.35225(13) 0.54941(9) 0.0690(6) Uani 1 1 d . . . . .
N8 N 0.16898(10) 0.36252(11) 0.66956(8) 0.0584(5) Uani 1 1 d . . . . .
N9 N 0.07522(10) -0.11789(11) 0.41875(9) 0.0536(4) Uani 1 1 d . . . . .
N10 N 0.19450(10) -0.09569(13) 0.42469(11) 0.0709(5) Uani 1 1 d . . . . .
N11 N 0.17542(10) -0.00290(12) 0.58650(10) 0.0560(5) Uani 1 1 d . . . . .
N12 N 0.07083(10) 0.06839(11) 0.58563(9) 0.0572(5) Uani 1 1 d . . . . .
N13 N 0.32430(10) -0.00299(12) 0.40925(10) 0.0558(5) Uani 1 1 d . . . . .
N14 N 0.42962(10) 0.06732(11) 0.41020(9) 0.0572(5) Uani 1 1 d . . . . .
N15 N 0.42409(11) -0.11624(12) 0.58159(9) 0.0570(5) Uani 1 1 d . . . . .
N16 N 0.30516(10) -0.09733(13) 0.56925(11) 0.0707(5) Uani 1 1 d . . . . .
C1 C 0.28022(13) 0.22634(14) 0.35888(11) 0.0594(6) Uani 1 1 d . . . . .
H1 H 0.302683 0.186092 0.392274 0.071 Uiso 1 1 calc R U . . .
H2 H 0.293169 0.209722 0.309725 0.071 Uiso 1 1 calc R U . . .
C2 C 0.31084(11) 0.31216(13) 0.37387(9) 0.0502(5) Uani 1 1 d . . . . .
C3 C 0.35597(12) 0.43866(14) 0.35221(10) 0.0561(5) Uani 1 1 d . . . . .
C4 C 0.38265(16) 0.51348(17) 0.32366(13) 0.0792(8) Uani 1 1 d . . . . .
H4 H 0.387270 0.521204 0.273609 0.095 Uiso 1 1 calc R U . . .
C5 C 0.40209(18) 0.57602(19) 0.37242(15) 0.0983(10) Uani 1 1 d . . . . .
H5 H 0.421078 0.626834 0.355139 0.118 Uiso 1 1 calc R U . . .
C6 C 0.3939(2) 0.5647(2) 0.44649(16) 0.1166(13) Uani 1 1 d . . . . .
H6 H 0.406829 0.608625 0.477980 0.140 Uiso 1 1 calc R U . . .
C7 C 0.3674(2) 0.4908(2) 0.47505(14) 0.1052(11) Uani 1 1 d . . . . .
H7 H 0.362231 0.483850 0.525127 0.126 Uiso 1 1 calc R U . . .
C8 C 0.34826(14) 0.42625(16) 0.42643(11) 0.0654(6) Uani 1 1 d . . . . .
C9 C 0.19948(12) 0.22089(12) 0.36618(9) 0.0501(5) Uani 1 1 d . . . . .
C10 C 0.08534(13) 0.18902(13) 0.33907(10) 0.0553(5) Uani 1 1 d . . . . .
C11 C 0.02055(15) 0.16080(16) 0.30914(13) 0.0745(7) Uani 1 1 d . . . . .
H9 H 0.018519 0.135522 0.263309 0.089 Uiso 1 1 calc R U . . .
C12 C -0.04124(16) 0.17182(17) 0.35044(15) 0.0808(7) Uani 1 1 d . . . . .
H10 H -0.086041 0.153830 0.331835 0.097 Uiso 1 1 calc R U . . .
C13 C -0.03824(15) 0.20905(17) 0.41898(14) 0.0782(7) Uani 1 1 d . . . . .
H11 H -0.080930 0.215104 0.445457 0.094 Uiso 1 1 calc R U . . .
C14 C 0.02675(15) 0.23724(15) 0.44858(12) 0.0695(6) Uani 1 1 d . . . . .
H12 H 0.028490 0.262228 0.494542 0.083 Uiso 1 1 calc R U . . .
C15 C 0.08991(13) 0.22721(13) 0.40761(10) 0.0543(5) Uani 1 1 d . . . . .
C16 C 0.21805(12) 0.22665(13) 0.62173(11) 0.0561(5) Uani 1 1 d . . . . .
H13 H 0.199325 0.192426 0.581718 0.067 Uiso 1 1 calc R U . . .
H14 H 0.200360 0.202064 0.666725 0.067 Uiso 1 1 calc R U . . .
C17 C 0.29927(12) 0.22166(12) 0.62202(9) 0.0497(5) Uani 1 1 d . . . . .
C18 C 0.41280(12) 0.23186(13) 0.58428(10) 0.0530(5) Uani 1 1 d . . . . .
C19 C 0.47733(14) 0.24400(16) 0.54749(12) 0.0684(6) Uani 1 1 d . . . . .
H16 H 0.478436 0.272122 0.502895 0.082 Uiso 1 1 calc R U . . .
C20 C 0.54007(15) 0.21258(17) 0.57977(14) 0.0766(7) Uani 1 1 d . . . . .
H17 H 0.584411 0.219315 0.556274 0.092 Uiso 1 1 calc R U . . .
C21 C 0.53844(16) 0.17103(17) 0.64676(15) 0.0805(7) Uani 1 1 d . . . . .
H18 H 0.581772 0.151149 0.667340 0.097 Uiso 1 1 calc R U . . .
C22 C 0.47403(15) 0.15877(16) 0.68312(13) 0.0733(7) Uani 1 1 d . . . . .
H19 H 0.473149 0.130532 0.727667 0.088 Uiso 1 1 calc R U . . .
C23 C 0.41009(13) 0.19000(13) 0.65114(10) 0.0546(5) Uani 1 1 d . . . . .
C24 C 0.18799(11) 0.31395(13) 0.61445(9) 0.0511(5) Uani 1 1 d . . . . .
C25 C 0.14929(14) 0.43193(16) 0.56286(11) 0.0681(7) Uani 1 1 d . . . . .
C26 C 0.1286(2) 0.4978(2) 0.51749(14) 0.1109(12) Uani 1 1 d . . . . .
H21 H 0.132342 0.493552 0.467044 0.133 Uiso 1 1 calc R U . . .
C27 C 0.1023(2) 0.5697(2) 0.55017(16) 0.1169(13) Uani 1 1 d . . . . .
H22 H 0.088481 0.615420 0.521085 0.140 Uiso 1 1 calc R U . . .
C28 C 0.09577(19) 0.57621(19) 0.62500(15) 0.0982(10) Uani 1 1 d . . . . .
H23 H 0.076835 0.625617 0.645092 0.118 Uiso 1 1 calc R U . . .
C29 C 0.11663(16) 0.51137(17) 0.66988(13) 0.0784(8) Uani 1 1 d . . . . .
H24 H 0.112770 0.516178 0.720274 0.094 Uiso 1 1 calc R U . . .
C30 C 0.14401(12) 0.43742(14) 0.63803(10) 0.0575(5) Uani 1 1 d . . . . .
C31 C 0.11574(13) 0.02310(13) 0.46466(11) 0.0594(6) Uani 1 1 d . . . . .
H25 H 0.067864 0.041576 0.448133 0.071 Uiso 1 1 calc R U . . .
H26 H 0.151382 0.061890 0.444584 0.071 Uiso 1 1 calc R U . . .
C32 C 0.12978(11) -0.06367(13) 0.43534(10) 0.0514(5) Uani 1 1 d . . . . .
C33 C 0.10709(11) -0.19185(14) 0.39503(10) 0.0542(5) Uani 1 1 d . . . . .
C34 C 0.07810(14) -0.26891(16) 0.37134(13) 0.0718(7) Uani 1 1 d . . . . .
H28 H 0.027992 -0.277993 0.369053 0.086 Uiso 1 1 calc R U . . .
C35 C 0.12640(17) -0.33055(18) 0.35162(16) 0.0908(9) Uani 1 1 d . . . . .
H29 H 0.108747 -0.382321 0.334654 0.109 Uiso 1 1 calc R U . . .
C36 C 0.20057(18) -0.3179(2) 0.3563(2) 0.1147(12) Uani 1 1 d . . . . .
H30 H 0.231863 -0.361583 0.343068 0.138 Uiso 1 1 calc R U . . .
C37 C 0.22932(16) -0.2426(2) 0.37977(19) 0.1098(12) Uani 1 1 d . . . . .
H31 H 0.279538 -0.234594 0.382474 0.132 Uiso 1 1 calc R U . . .
C38 C 0.18157(12) -0.17847(16) 0.39954(13) 0.0665(6) Uani 1 1 d . . . . .
C39 C 0.11908(11) 0.02856(13) 0.54596(11) 0.0505(5) Uani 1 1 d . . . . .
C40 C 0.16221(11) 0.01828(13) 0.65847(11) 0.0531(5) Uani 1 1 d . . . . .
C41 C 0.20152(14) 0.00472(15) 0.72243(13) 0.0691(6) Uani 1 1 d . . . . .
H33 H 0.245209 -0.025299 0.722778 0.083 Uiso 1 1 calc R U . . .
C42 C 0.17284(17) 0.03778(17) 0.78535(14) 0.0789(8) Uani 1 1 d . . . . .
H34 H 0.197961 0.030183 0.829221 0.095 Uiso 1 1 calc R U . . .
C43 C 0.10721(17) 0.08234(18) 0.78522(14) 0.0825(8) Uani 1 1 d . . . . .
H35 H 0.089468 0.103607 0.828916 0.099 Uiso 1 1 calc R U . . .
C44 C 0.06809(14) 0.09552(16) 0.72164(13) 0.0729(7) Uani 1 1 d . . . . .
H36 H 0.024266 0.125259 0.721614 0.087 Uiso 1 1 calc R U . . .
C45 C 0.09660(12) 0.06264(13) 0.65732(11) 0.0556(5) Uani 1 1 d . . . . .
C46 C 0.38391(13) 0.02279(14) 0.53123(11) 0.0599(6) Uani 1 1 d . . . . .
H37 H 0.348251 0.061645 0.551173 0.072 Uiso 1 1 calc R U . . .
H38 H 0.431735 0.041392 0.547807 0.072 Uiso 1 1 calc R U . . .
C47 C 0.38082(11) 0.02861(13) 0.45002(11) 0.0515(5) Uani 1 1 d . . . . .
C48 C 0.33827(12) 0.01826(13) 0.33715(11) 0.0555(5) Uani 1 1 d . . . . .
C49 C 0.29853(14) 0.00582(16) 0.27315(13) 0.0710(7) Uani 1 1 d . . . . .
H40 H 0.254362 -0.023235 0.272664 0.085 Uiso 1 1 calc R U . . .
C50 C 0.32798(17) 0.03881(18) 0.21036(14) 0.0803(8) Uani 1 1 d . . . . .
H41 H 0.302812 0.032173 0.166394 0.096 Uiso 1 1 calc R U . . .
C51 C 0.39397(18) 0.08154(18) 0.21084(14) 0.0842(8) Uani 1 1 d . . . . .
H42 H 0.412326 0.102363 0.167247 0.101 Uiso 1 1 calc R U . . .
C52 C 0.43282(15) 0.09377(17) 0.27441(13) 0.0759(7) Uani 1 1 d . . . . .
H43 H 0.477071 0.122652 0.274487 0.091 Uiso 1 1 calc R U . . .
C53 C 0.40414(12) 0.06177(14) 0.33855(12) 0.0572(5) Uani 1 1 d . . . . .
C54 C 0.36992(11) -0.06384(13) 0.56129(10) 0.0516(5) Uani 1 1 d . . . . .
C55 C 0.39235(12) -0.19074(14) 0.60482(11) 0.0564(5) Uani 1 1 d . . . . .
C56 C 0.42181(14) -0.26622(17) 0.63116(14) 0.0773(7) Uani 1 1 d . . . . .
H45 H 0.471928 -0.273721 0.636291 0.093 Uiso 1 1 calc R U . . .
C57 C 0.37370(18) -0.3288(2) 0.64916(17) 0.0985(10) Uani 1 1 d . . . . .
H46 H 0.391410 -0.379814 0.667787 0.118 Uiso 1 1 calc R U . . .
C58 C 0.29895(19) -0.3181(2) 0.6403(2) 0.1183(12) Uani 1 1 d . . . . .
H47 H 0.267782 -0.362451 0.652081 0.142 Uiso 1 1 calc R U . . .
C59 C 0.27001(16) -0.2434(2) 0.61438(19) 0.1079(11) Uani 1 1 d . . . . .
H48 H 0.219859 -0.236388 0.609012 0.130 Uiso 1 1 calc R U . . .
C60 C 0.31807(13) -0.17865(16) 0.59649(13) 0.0676(6) Uani 1 1 d . . . . .
H3 H 0.3310(14) 0.3487(17) 0.2675(14) 0.096(8) Uiso 1 1 d . . . . .
H8 H 0.1689(14) 0.1643(16) 0.2635(13) 0.087(8) Uiso 1 1 d . . . . .
H15 H 0.3243(13) 0.2821(16) 0.5272(12) 0.078(7) Uiso 1 1 d . . . . .
H20 H 0.1783(16) 0.3164(18) 0.5043(14) 0.106(9) Uiso 1 1 d . . . . .
H27 H 0.0252(15) -0.1032(16) 0.4195(12) 0.083(8) Uiso 1 1 d . . . . .
H32 H 0.2172(15) -0.0319(17) 0.5687(12) 0.083(8) Uiso 1 1 d . . . . .
H39 H 0.2825(15) -0.0345(16) 0.4260(12) 0.081(8) Uiso 1 1 d . . . . .
H44 H 0.4730(15) -0.1041(16) 0.5813(12) 0.079(8) Uiso 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 107.28(16) . . ?
C2 N1 H3 123.3(15) . . ?
C3 N1 H3 129.3(15) . . ?
C2 N2 C8 105.04(16) . . ?
C9 N3 C10 107.56(16) . . ?
C9 N3 H8 130.2(14) . . ?
C10 N3 H8 122.1(14) . . ?
C9 N4 C15 104.97(16) . . ?
C17 N5 C18 107.30(16) . . ?
C17 N5 H15 125.5(15) . . ?
C18 N5 H15 127.2(15) . . ?
C17 N6 C23 105.46(16) . . ?
C24 N7 C25 107.45(17) . . ?
C24 N7 H20 118.2(16) . . ?
C25 N7 H20 132.1(16) . . ?
C24 N8 C30 105.27(16) . . ?
C32 N9 C33 106.96(18) . . ?
C32 N9 H27 123.9(16) . . ?
C33 N9 H27 128.9(16) . . ?
C32 N10 C38 104.94(18) . . ?
C39 N11 C40 107.05(18) . . ?
C39 N11 H32 126.7(14) . . ?
C40 N11 H32 126.2(14) . . ?
C39 N12 C45 105.53(17) . . ?
C47 N13 C48 106.62(19) . . ?
C47 N13 H39 127.8(14) . . ?
C48 N13 H39 125.5(13) . . ?
C47 N14 C53 105.77(17) . . ?
C54 N15 C55 107.23(19) . . ?
C54 N15 H44 126.2(16) . . ?
C55 N15 H44 126.5(16) . . ?
C54 N16 C60 105.07(18) . . ?
C2 C1 C9 114.12(18) . . ?
C2 C1 H1 108.7 . . ?
C9 C1 H1 108.7 . . ?
C2 C1 H2 108.7 . . ?
C9 C1 H2 108.7 . . ?
H1 C1 H2 107.6 . . ?
N2 C2 N1 112.71(19) . . ?
N2 C2 C1 125.07(18) . . ?
N1 C2 C1 122.21(16) . . ?
N1 C3 C4 132.21(19) . . ?
N1 C3 C8 105.55(18) . . ?
C4 C3 C8 122.2(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 117.7(2) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C3 C8 C7 119.8(2) . . ?
C3 C8 N2 109.42(18) . . ?
C7 C8 N2 130.7(2) . . ?
N4 C9 N3 112.8(2) . . ?
N4 C9 C1 124.81(17) . . ?
N3 C9 C1 122.41(17) . . ?
C11 C10 N3 132.0(2) . . ?
C11 C10 C15 122.8(2) . . ?
N3 C10 C15 105.20(18) . . ?
C10 C11 C12 116.8(2) . . ?
C10 C11 H9 121.6 . . ?
C12 C11 H9 121.6 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H10 119.2 . . ?
C13 C12 H10 119.2 . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H11 119.4 . . ?
C12 C13 H11 119.4 . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 H12 121.0 . . ?
C15 C14 H12 121.0 . . ?
C10 C15 N4 109.52(18) . . ?
C10 C15 C14 119.4(2) . . ?
N4 C15 C14 131.01(19) . . ?
C24 C16 C17 114.71(18) . . ?
C24 C16 H13 108.6 . . ?
C17 C16 H13 108.6 . . ?
C24 C16 H14 108.6 . . ?
C17 C16 H14 108.6 . . ?
H13 C16 H14 107.6 . . ?
N6 C17 N5 112.4(2) . . ?
N6 C17 C16 124.00(18) . . ?
N5 C17 C16 123.51(17) . . ?
C19 C18 N5 132.4(2) . . ?
C19 C18 C23 122.3(2) . . ?
N5 C18 C23 105.26(18) . . ?
C20 C19 C18 117.1(2) . . ?
C20 C19 H16 121.5 . . ?
C18 C19 H16 121.5 . . ?
C19 C20 C21 121.4(2) . . ?
C19 C20 H17 119.3 . . ?
C21 C20 H17 119.3 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H18 119.3 . . ?
C20 C21 H18 119.3 . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 H19 121.0 . . ?
C23 C22 H19 121.0 . . ?
N6 C23 C18 109.56(18) . . ?
N6 C23 C22 130.5(2) . . ?
C18 C23 C22 119.9(2) . . ?
N8 C24 N7 112.39(19) . . ?
N8 C24 C16 124.72(17) . . ?
N7 C24 C16 122.89(18) . . ?
C26 C25 N7 132.6(2) . . ?
C26 C25 C30 122.1(2) . . ?
N7 C25 C30 105.34(18) . . ?
C27 C26 C25 117.0(2) . . ?
C27 C26 H21 121.5 . . ?
C25 C26 H21 121.5 . . ?
C26 C27 C28 122.0(3) . . ?
C26 C27 H22 119.0 . . ?
C28 C27 H22 119.0 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H23 119.5 . . ?
C27 C28 H23 119.5 . . ?
C28 C29 C30 118.2(2) . . ?
C28 C29 H24 120.9 . . ?
C30 C29 H24 120.9 . . ?
C25 C30 N8 109.54(18) . . ?
C25 C30 C29 119.8(2) . . ?
N8 C30 C29 130.70(19) . . ?
C32 C31 C39 113.99(17) . . ?
C32 C31 H25 108.8 . . ?
C39 C31 H25 108.8 . . ?
C32 C31 H26 108.8 . . ?
C39 C31 H26 108.8 . . ?
H25 C31 H26 107.6 . . ?
N10 C32 N9 113.23(19) . . ?
N10 C32 C31 124.6(2) . . ?
N9 C32 C31 122.13(19) . . ?
N9 C33 C38 105.91(19) . . ?
N9 C33 C34 132.4(2) . . ?
C38 C33 C34 121.6(2) . . ?
C35 C34 C33 117.1(2) . . ?
C35 C34 H28 121.4 . . ?
C33 C34 H28 121.4 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H29 119.2 . . ?
C36 C35 H29 119.2 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H30 119.2 . . ?
C35 C36 H30 119.2 . . ?
C36 C37 C38 118.2(3) . . ?
C36 C37 H31 120.9 . . ?
C38 C37 H31 120.9 . . ?
C33 C38 C37 119.9(2) . . ?
C33 C38 N10 108.94(19) . . ?
C37 C38 N10 131.2(2) . . ?
N12 C39 N11 112.62(18) . . ?
N12 C39 C31 124.08(18) . . ?
N11 C39 C31 123.17(19) . . ?
N11 C40 C41 132.4(2) . . ?
N11 C40 C45 105.46(17) . . ?
C41 C40 C45 122.1(2) . . ?
C42 C41 C40 116.8(2) . . ?
C42 C41 H33 121.6 . . ?
C40 C41 H33 121.6 . . ?
C41 C42 C43 121.8(2) . . ?
C41 C42 H34 119.1 . . ?
C43 C42 H34 119.1 . . ?
C44 C43 C42 121.3(2) . . ?
C44 C43 H35 119.4 . . ?
C42 C43 H35 119.4 . . ?
C43 C44 C45 117.6(3) . . ?
C43 C44 H36 121.2 . . ?
C45 C44 H36 121.2 . . ?
C40 C45 N12 109.34(18) . . ?
C40 C45 C44 120.4(2) . . ?
N12 C45 C44 130.3(2) . . ?
C47 C46 C54 114.77(17) . . ?
C47 C46 H37 108.6 . . ?
C54 C46 H37 108.6 . . ?
C47 C46 H38 108.6 . . ?
C54 C46 H38 108.6 . . ?
H37 C46 H38 107.6 . . ?
N14 C47 N13 112.55(18) . . ?
N14 C47 C46 124.41(18) . . ?
N13 C47 C46 122.98(19) . . ?
C49 C48 C53 122.3(2) . . ?
C49 C48 N13 132.0(2) . . ?
C53 C48 N13 105.70(18) . . ?
C50 C49 C48 116.5(3) . . ?
C50 C49 H40 121.8 . . ?
C48 C49 H40 121.8 . . ?
C49 C50 C51 121.9(2) . . ?
C49 C50 H41 119.1 . . ?
C51 C50 H41 119.1 . . ?
C52 C51 C50 121.3(2) . . ?
C52 C51 H42 119.4 . . ?
C50 C51 H42 119.4 . . ?
C51 C52 C53 118.0(3) . . ?
C51 C52 H43 121.0 . . ?
C53 C52 H43 121.0 . . ?
C52 C53 C48 120.1(2) . . ?
C52 C53 N14 130.5(2) . . ?
C48 C53 N14 109.36(18) . . ?
N16 C54 N15 113.0(2) . . ?
N16 C54 C46 124.7(2) . . ?
N15 C54 C46 122.34(19) . . ?
N15 C55 C60 105.48(19) . . ?
N15 C55 C56 132.2(2) . . ?
C60 C55 C56 122.3(2) . . ?
C57 C56 C55 116.9(2) . . ?
C57 C56 H45 121.6 . . ?
C55 C56 H45 121.6 . . ?
C56 C57 C58 121.5(3) . . ?
C56 C57 H46 119.3 . . ?
C58 C57 H46 119.3 . . ?
C59 C58 C57 121.5(3) . . ?
C59 C58 H47 119.3 . . ?
C57 C58 H47 119.3 . . ?
C58 C59 C60 117.9(3) . . ?
C58 C59 H48 121.1 . . ?
C60 C59 H48 121.1 . . ?
C55 C60 C59 119.9(2) . . ?
C55 C60 N16 109.2(2) . . ?
C59 C60 N16 130.8(2) . . ?
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 1.351(2) . ?
N1 C3 1.376(3) . ?
N1 H3 0.99(2) . ?
N2 C2 1.311(2) . ?
N2 C8 1.396(3) . ?
N3 C9 1.346(2) . ?
N3 C10 1.384(3) . ?
N3 H8 1.02(2) . ?
N4 C9 1.324(2) . ?
N4 C15 1.395(3) . ?
N5 C17 1.356(2) . ?
N5 C18 1.383(3) . ?
N5 H15 0.93(2) . ?
N6 C17 1.317(2) . ?
N6 C23 1.388(3) . ?
N7 C24 1.348(2) . ?
N7 C25 1.381(3) . ?
N7 H20 1.00(3) . ?
N8 C24 1.317(2) . ?
N8 C30 1.390(3) . ?
N9 C32 1.348(3) . ?
N9 C33 1.376(3) . ?
N9 H27 0.95(3) . ?
N10 C32 1.306(3) . ?
N10 C38 1.403(3) . ?
N11 C39 1.359(3) . ?
N11 C40 1.384(3) . ?
N11 H32 0.95(3) . ?
N12 C39 1.311(3) . ?
N12 C45 1.394(3) . ?
N13 C47 1.365(3) . ?
N13 C48 1.389(3) . ?
N13 H39 0.97(3) . ?
N14 C47 1.311(3) . ?
N14 C53 1.392(3) . ?
N15 C54 1.341(3) . ?
N15 C55 1.380(3) . ?
N15 H44 0.92(3) . ?
N16 C54 1.309(3) . ?
N16 C60 1.395(3) . ?
C1 C2 1.489(3) . ?
C1 C9 1.490(3) . ?
C1 H1 0.9700 . ?
C1 H2 0.9700 . ?
C3 C4 1.382(3) . ?
C3 C8 1.383(3) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9300 . ?
C10 C11 1.377(3) . ?
C10 C15 1.395(3) . ?
C11 C12 1.380(4) . ?
C11 H9 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H10 0.9300 . ?
C13 C14 1.377(4) . ?
C13 H11 0.9300 . ?
C14 C15 1.395(3) . ?
C14 H12 0.9300 . ?
C16 C24 1.488(3) . ?
C16 C17 1.491(3) . ?
C16 H13 0.9700 . ?
C16 H14 0.9700 . ?
C18 C19 1.381(3) . ?
C18 C23 1.393(3) . ?
C19 C20 1.380(3) . ?
C19 H16 0.9300 . ?
C20 C21 1.392(4) . ?
C20 H17 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H18 0.9300 . ?
C22 C23 1.394(3) . ?
C22 H19 0.9300 . ?
C25 C26 1.380(3) . ?
C25 C30 1.384(3) . ?
C26 C27 1.372(4) . ?
C26 H21 0.9300 . ?
C27 C28 1.382(4) . ?
C27 H22 0.9300 . ?
C28 C29 1.364(3) . ?
C28 H23 0.9300 . ?
C29 C30 1.399(3) . ?
C29 H24 0.9300 . ?
C31 C32 1.493(3) . ?
C31 C39 1.493(3) . ?
C31 H25 0.9700 . ?
C31 H26 0.9700 . ?
C33 C38 1.383(3) . ?
C33 C34 1.393(3) . ?
C34 C35 1.366(3) . ?
C34 H28 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H29 0.9300 . ?
C36 C37 1.366(4) . ?
C36 H30 0.9300 . ?
C37 C38 1.388(3) . ?
C37 H31 0.9300 . ?
C40 C41 1.386(3) . ?
C40 C45 1.391(3) . ?
C41 C42 1.375(4) . ?
C41 H33 0.9300 . ?
C42 C43 1.393(4) . ?
C42 H34 0.9300 . ?
C43 C44 1.377(3) . ?
C43 H35 0.9300 . ?
C44 C45 1.394(3) . ?
C44 H36 0.9300 . ?
C46 C47 1.491(3) . ?
C46 C54 1.495(3) . ?
C46 H37 0.9700 . ?
C46 H38 0.9700 . ?
C48 C49 1.388(3) . ?
C48 C53 1.389(3) . ?
C49 C50 1.378(4) . ?
C49 H40 0.9300 . ?
C50 C51 1.384(4) . ?
C50 H41 0.9300 . ?
C51 C52 1.372(4) . ?
C51 H42 0.9300 . ?
C52 C53 1.388(3) . ?
C52 H43 0.9300 . ?
C55 C60 1.382(3) . ?
C55 C56 1.391(3) . ?
C56 C57 1.366(4) . ?
C56 H45 0.9300 . ?
C57 C58 1.388(4) . ?
C57 H46 0.9300 . ?
C58 C59 1.373(4) . ?
C58 H47 0.9300 . ?
C59 C60 1.390(4) . ?
C59 H48 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 H3 N6 . . 4_565 2.795(2) 0.99(2) 1.80(2) 175(2) no
N3 H8 N8 . . 4_565 2.773(2) 1.02(2) 1.77(2) 166(2) no
N5 H15 N2 . . . 2.799(2) 0.93(2) 1.90(2) 163(2) no
N7 H20 N4 . . . 2.852(2) 1.00(3) 1.86(3) 170(3) no
N9 H27 N12 . . 3_556 2.789(3) 0.95(3) 1.85(3) 175(2) no
N11 H32 N16 . . . 2.826(3) 0.95(3) 1.91(3) 160(2) no
N13 H39 N10 . . . 2.809(3) 0.97(3) 1.88(3) 161(2) no
N15 H44 N14 . . 3_656 2.793(3) 0.92(3) 1.88(3) 172(2) 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
C8 N2 C2 N1 0.3(3) . . . . ?
C8 N2 C2 C1 -178.7(2) . . . . ?
C3 N1 C2 N2 0.1(3) . . . . ?
C3 N1 C2 C1 179.2(2) . . . . ?
C9 C1 C2 N2 76.4(3) . . . . ?
C9 C1 C2 N1 -102.5(2) . . . . ?
C2 N1 C3 C4 -179.5(3) . . . . ?
C2 N1 C3 C8 -0.6(2) . . . . ?
N1 C3 C4 C5 179.2(3) . . . . ?
C8 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
N1 C3 C8 C7 -178.7(3) . . . . ?
C4 C3 C8 C7 0.4(4) . . . . ?
N1 C3 C8 N2 0.8(3) . . . . ?
C4 C3 C8 N2 179.8(2) . . . . ?
C6 C7 C8 C3 -0.5(5) . . . . ?
C6 C7 C8 N2 -179.8(3) . . . . ?
C2 N2 C8 C3 -0.7(3) . . . . ?
C2 N2 C8 C7 178.7(3) . . . . ?
C15 N4 C9 N3 -0.4(2) . . . . ?
C15 N4 C9 C1 -178.41(18) . . . . ?
C10 N3 C9 N4 0.2(2) . . . . ?
C10 N3 C9 C1 178.31(18) . . . . ?
C2 C1 C9 N4 -51.9(3) . . . . ?
C2 C1 C9 N3 130.30(19) . . . . ?
C9 N3 C10 C11 -178.3(2) . . . . ?
C9 N3 C10 C15 0.0(2) . . . . ?
N3 C10 C11 C12 178.0(2) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C11 C10 C15 N4 178.2(2) . . . . ?
N3 C10 C15 N4 -0.3(2) . . . . ?
C11 C10 C15 C14 0.5(3) . . . . ?
N3 C10 C15 C14 -178.04(18) . . . . ?
C9 N4 C15 C10 0.4(2) . . . . ?
C9 N4 C15 C14 177.8(2) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C13 C14 C15 N4 -177.6(2) . . . . ?
C23 N6 C17 N5 0.0(2) . . . . ?
C23 N6 C17 C16 176.94(18) . . . . ?
C18 N5 C17 N6 0.2(2) . . . . ?
C18 N5 C17 C16 -176.69(18) . . . . ?
C24 C16 C17 N6 126.0(2) . . . . ?
C24 C16 C17 N5 -57.4(2) . . . . ?
C17 N5 C18 C19 177.3(2) . . . . ?
C17 N5 C18 C23 -0.4(2) . . . . ?
N5 C18 C19 C20 -177.3(2) . . . . ?
C23 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C17 N6 C23 C18 -0.3(2) . . . . ?
C17 N6 C23 C22 -177.6(2) . . . . ?
C19 C18 C23 N6 -177.57(19) . . . . ?
N5 C18 C23 N6 0.4(2) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
N5 C18 C23 C22 178.0(2) . . . . ?
C21 C22 C23 N6 177.2(2) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C30 N8 C24 N7 0.3(3) . . . . ?
C30 N8 C24 C16 -179.9(2) . . . . ?
C25 N7 C24 N8 0.0(3) . . . . ?
C25 N7 C24 C16 -179.9(2) . . . . ?
C17 C16 C24 N8 -94.8(2) . . . . ?
C17 C16 C24 N7 85.1(2) . . . . ?
C24 N7 C25 C26 179.8(3) . . . . ?
C24 N7 C25 C30 -0.2(3) . . . . ?
N7 C25 C26 C27 180.0(3) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C26 C25 C30 N8 -179.6(3) . . . . ?
N7 C25 C30 N8 0.4(3) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
N7 C25 C30 C29 -179.7(2) . . . . ?
C24 N8 C30 C25 -0.4(3) . . . . ?
C24 N8 C30 C29 179.7(3) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C28 C29 C30 N8 180.0(3) . . . . ?
C38 N10 C32 N9 -0.6(3) . . . . ?
C38 N10 C32 C31 177.91(19) . . . . ?
C33 N9 C32 N10 -0.1(2) . . . . ?
C33 N9 C32 C31 -178.65(18) . . . . ?
C39 C31 C32 N10 -83.3(3) . . . . ?
C39 C31 C32 N9 95.0(2) . . . . ?
C32 N9 C33 C38 0.8(2) . . . . ?
C32 N9 C33 C34 179.6(2) . . . . ?
N9 C33 C34 C35 -179.7(2) . . . . ?
C38 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
N9 C33 C38 C37 179.4(3) . . . . ?
C34 C33 C38 C37 0.4(4) . . . . ?
N9 C33 C38 N10 -1.1(3) . . . . ?
C34 C33 C38 N10 179.9(2) . . . . ?
C36 C37 C38 C33 0.0(5) . . . . ?
C36 C37 C38 N10 -179.4(3) . . . . ?
C32 N10 C38 C33 1.1(3) . . . . ?
C32 N10 C38 C37 -179.5(3) . . . . ?
C45 N12 C39 N11 -0.3(2) . . . . ?
C45 N12 C39 C31 -176.36(19) . . . . ?
C40 N11 C39 N12 0.2(2) . . . . ?
C40 N11 C39 C31 176.26(18) . . . . ?
C32 C31 C39 N12 -134.5(2) . . . . ?
C32 C31 C39 N11 49.9(3) . . . . ?
C39 N11 C40 C41 -178.2(2) . . . . ?
C39 N11 C40 C45 0.0(2) . . . . ?
N11 C40 C41 C42 177.6(2) . . . . ?
C45 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
N11 C40 C45 N12 -0.2(2) . . . . ?
C41 C40 C45 N12 178.25(19) . . . . ?
N11 C40 C45 C44 -178.3(2) . . . . ?
C41 C40 C45 C44 0.2(3) . . . . ?
C39 N12 C45 C40 0.3(2) . . . . ?
C39 N12 C45 C44 178.2(2) . . . . ?
C43 C44 C45 C40 0.1(4) . . . . ?
C43 C44 C45 N12 -177.6(2) . . . . ?
C53 N14 C47 N13 0.3(2) . . . . ?
C53 N14 C47 C46 -176.83(19) . . . . ?
C48 N13 C47 N14 -0.5(2) . . . . ?
C48 N13 C47 C46 176.67(18) . . . . ?
C54 C46 C47 N14 -133.3(2) . . . . ?
C54 C46 C47 N13 49.8(3) . . . . ?
C47 N13 C48 C49 -177.0(2) . . . . ?
C47 N13 C48 C53 0.5(2) . . . . ?
C53 C48 C49 C50 0.2(3) . . . . ?
N13 C48 C49 C50 177.4(2) . . . . ?
C48 C49 C50 C51 0.5(4) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C51 C52 C53 C48 0.5(4) . . . . ?
C51 C52 C53 N14 -177.3(2) . . . . ?
C49 C48 C53 C52 -0.7(3) . . . . ?
N13 C48 C53 C52 -178.5(2) . . . . ?
C49 C48 C53 N14 177.48(19) . . . . ?
N13 C48 C53 N14 -0.3(2) . . . . ?
C47 N14 C53 C52 177.9(2) . . . . ?
C47 N14 C53 C48 0.0(2) . . . . ?
C60 N16 C54 N15 -0.5(3) . . . . ?
C60 N16 C54 C46 178.1(2) . . . . ?
C55 N15 C54 N16 0.1(2) . . . . ?
C55 N15 C54 C46 -178.55(18) . . . . ?
C47 C46 C54 N16 -80.2(3) . . . . ?
C47 C46 C54 N15 98.3(2) . . . . ?
C54 N15 C55 C60 0.3(2) . . . . ?
C54 N15 C55 C56 179.6(2) . . . . ?
N15 C55 C56 C57 -179.6(2) . . . . ?
C60 C55 C56 C57 -0.3(4) . . . . ?
C55 C56 C57 C58 1.2(5) . . . . ?
C56 C57 C58 C59 -1.4(6) . . . . ?
C57 C58 C59 C60 0.7(6) . . . . ?
N15 C55 C60 C59 179.1(3) . . . . ?
C56 C55 C60 C59 -0.3(4) . . . . ?
N15 C55 C60 N16 -0.6(3) . . . . ?
C56 C55 C60 N16 180.0(2) . . . . ?
C58 C59 C60 C55 0.1(5) . . . . ?
C58 C59 C60 N16 179.8(3) . . . . ?
C54 N16 C60 C55 0.7(3) . . . . ?
C54 N16 C60 C59 -179.0(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306385
