#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/92/4509288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509288
loop_
_publ_author_name
'Telfer, Shane G.'
'Wuest, James D.'
_publ_section_title
;
 Metallotectons: Comparison of Molecular Networks Built from Racemic and
 Enantiomerically Pure Tris(dipyrrinato)cobalt(III) Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1923
_journal_paper_doi               10.1021/cg8011734
_journal_volume                  9
_journal_year                    2009
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C50 H33 Co N10'
_chemical_formula_weight         832.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.3590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.1442(11)
_cell_length_b                   9.9036(3)
_cell_length_c                   28.9106(10)
_cell_measurement_reflns_used    25982
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      68.67
_cell_measurement_theta_min      3.09
_cell_volume                     8188.5(5)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55138
_diffrn_reflns_theta_full        68.70
_diffrn_reflns_theta_max         68.70
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        -0.27
_diffrn_standards_number         319
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6787
_reflns_number_total             7491
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg8011734sup1.cif
_cod_data_source_block           1b_MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (71
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (112 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4509288
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.623243(8) 0.07497(2) 0.646619(9) 0.02400(9) Uani 1 1 d .
C2 C 0.71075(5) 0.07842(14) 0.64392(6) 0.0304(3) Uani 1 1 d .
H2 H 0.7262 0.1294 0.6756 0.037 Uiso 1 1 calc R
C3 C 0.73146(6) 0.03443(17) 0.61459(7) 0.0372(4) Uani 1 1 d .
H3 H 0.7623 0.0504 0.6228 0.045 Uiso 1 1 calc R
C4 C 0.69778(6) -0.03641(17) 0.57160(7) 0.0368(4) Uani 1 1 d .
H4 H 0.7011 -0.0781 0.5445 0.044 Uiso 1 1 calc R
C5 C 0.65707(5) -0.03482(15) 0.57569(6) 0.0301(3) Uani 1 1 d .
C6 C 0.61417(6) -0.09662(15) 0.54131(6) 0.0309(3) Uani 1 1 d .
C7 C 0.57564(6) -0.09868(15) 0.54799(6) 0.0317(3) Uani 1 1 d .
C8 C 0.53248(6) -0.16739(16) 0.51604(6) 0.0386(4) Uani 1 1 d .
H8 H 0.5241 -0.2187 0.4851 0.046 Uiso 1 1 calc R
C9 C 0.50582(6) -0.14506(17) 0.53855(7) 0.0409(4) Uani 1 1 d .
H9 H 0.4755 -0.1784 0.5264 0.049 Uiso 1 1 calc R
C10 C 0.53216(6) -0.06222(16) 0.58365(7) 0.0358(4) Uani 1 1 d .
H10 H 0.5215 -0.0303 0.6062 0.043 Uiso 1 1 calc R
C12 C 0.60988(6) -0.17070(16) 0.49397(6) 0.0335(3) Uani 1 1 d .
C13 C 0.62455(6) -0.30379(16) 0.49954(6) 0.0367(4) Uani 1 1 d .
H13 H 0.6384 -0.3452 0.5334 0.044 Uiso 1 1 calc R
C14 C 0.61909(6) -0.37630(17) 0.45588(7) 0.0386(4) Uani 1 1 d .
H14 H 0.6286 -0.4670 0.4599 0.046 Uiso 1 1 calc R
C15 C 0.59946(6) -0.31426(18) 0.40624(6) 0.0399(4) Uani 1 1 d .
C16 C 0.58526(8) -0.1807(2) 0.40017(7) 0.0527(5) Uani 1 1 d .
H16 H 0.5722 -0.1387 0.3665 0.063 Uiso 1 1 calc R
C17 C 0.59051(8) -0.10945(19) 0.44410(7) 0.0501(5) Uani 1 1 d .
H17 H 0.5809 -0.0188 0.4401 0.060 Uiso 1 1 calc R
C18 C 0.59356(8) -0.3925(2) 0.36100(8) 0.0532(5) Uani 1 1 d .
C22 C 0.60696(5) 0.26543(15) 0.56147(6) 0.0296(3) Uani 1 1 d .
H22 H 0.6222 0.2099 0.5487 0.036 Uiso 1 1 calc R
C23 C 0.59084(6) 0.39664(16) 0.54285(6) 0.0331(3) Uani 1 1 d .
H23 H 0.5931 0.4430 0.5159 0.040 Uiso 1 1 calc R
C24 C 0.57116(6) 0.44423(16) 0.57141(6) 0.0325(3) Uani 1 1 d .
H24 H 0.5578 0.5299 0.5682 0.039 Uiso 1 1 calc R
C25 C 0.57479(5) 0.33957(14) 0.60684(6) 0.0273(3) Uani 1 1 d .
C26 C 0.55939(5) 0.34024(14) 0.64394(6) 0.0279(3) Uani 1 1 d .
C27 C 0.56289(5) 0.23193(15) 0.67627(6) 0.0295(3) Uani 1 1 d .
C28 C 0.54249(6) 0.21973(17) 0.70938(6) 0.0371(4) Uani 1 1 d .
H28 H 0.5261 0.2872 0.7159 0.044 Uiso 1 1 calc R
C29 C 0.55129(6) 0.09206(17) 0.72966(7) 0.0390(4) Uani 1 1 d .
H29 H 0.5420 0.0545 0.7527 0.047 Uiso 1 1 calc R
C30 C 0.57692(5) 0.02730(17) 0.70940(6) 0.0335(3) Uani 1 1 d .
H30 H 0.5876 -0.0623 0.7173 0.040 Uiso 1 1 calc R
C32 C 0.53672(5) 0.46502(15) 0.64898(6) 0.0294(3) Uani 1 1 d .
C33 C 0.49677(5) 0.51766(16) 0.60521(6) 0.0334(3) Uani 1 1 d .
H33 H 0.4846 0.4767 0.5714 0.040 Uiso 1 1 calc R
C34 C 0.47480(6) 0.62988(17) 0.61097(6) 0.0355(4) Uani 1 1 d .
H34 H 0.4477 0.6650 0.5813 0.043 Uiso 1 1 calc R
C35 C 0.49305(6) 0.69020(16) 0.66098(6) 0.0351(3) Uani 1 1 d .
C36 C 0.53348(6) 0.64001(17) 0.70492(6) 0.0381(4) Uani 1 1 d .
H36 H 0.5461 0.6821 0.7386 0.046 Uiso 1 1 calc R
C37 C 0.55489(6) 0.52799(17) 0.69862(6) 0.0350(3) Uani 1 1 d .
H37 H 0.5822 0.4936 0.7282 0.042 Uiso 1 1 calc R
C38 C 0.46893(6) 0.80288(17) 0.66745(7) 0.0418(4) Uani 1 1 d .
C42 C 0.67983(5) 0.31927(15) 0.69566(6) 0.0306(3) Uani 1 1 d .
H42 H 0.6674 0.3642 0.6626 0.037 Uiso 1 1 calc R
C43 C 0.71255(6) 0.37601(16) 0.74520(7) 0.0374(4) Uani 1 1 d .
H43 H 0.7262 0.4622 0.7510 0.045 Uiso 1 1 calc R
C44 C 0.72072(6) 0.28139(16) 0.78330(6) 0.0390(4) Uani 1 1 d .
H44 H 0.7407 0.2908 0.8205 0.047 Uiso 1 1 calc R
C45 C 0.69349(5) 0.16603(15) 0.75631(6) 0.0310(3) Uani 1 1 d .
C46 C 0.69416(5) 0.04003(16) 0.77853(6) 0.0315(3) Uani 1 1 d .
C47 C 0.67549(6) -0.07818(14) 0.74914(6) 0.0307(3) Uani 1 1 d .
C48 C 0.67882(6) -0.21266(16) 0.76795(7) 0.0371(4) Uani 1 1 d .
H48 H 0.6933 -0.2402 0.8040 0.044 Uiso 1 1 calc R
C49 C 0.65710(6) -0.29430(17) 0.72393(7) 0.0414(4) Uani 1 1 d .
H49 H 0.6545 -0.3888 0.7239 0.050 Uiso 1 1 calc R
C50 C 0.63935(6) -0.20969(16) 0.67867(7) 0.0367(4) Uani 1 1 d .
H50 H 0.6223 -0.2399 0.6430 0.044 Uiso 1 1 calc R
C52 C 0.71606(6) 0.03538(17) 0.83801(6) 0.0352(3) Uani 1 1 d .
C53 C 0.69713(7) 0.1157(2) 0.86190(7) 0.0475(4) Uani 1 1 d .
H53 H 0.6716 0.1722 0.8404 0.057 Uiso 1 1 calc R
C54 C 0.71525(7) 0.1134(2) 0.91643(7) 0.0509(5) Uani 1 1 d .
H54 H 0.7020 0.1674 0.9321 0.061 Uiso 1 1 calc R
C55 C 0.75314(6) 0.0310(2) 0.94818(7) 0.0432(4) Uani 1 1 d .
C56 C 0.77284(6) -0.04969(19) 0.92539(7) 0.0420(4) Uani 1 1 d .
H56 H 0.7985 -0.1055 0.9471 0.050 Uiso 1 1 calc R
C57 C 0.75421(6) -0.04695(18) 0.87039(7) 0.0385(4) Uani 1 1 d .
H57 H 0.7674 -0.1011 0.8547 0.046 Uiso 1 1 calc R
C58 C 0.77236(7) 0.0298(2) 1.00566(7) 0.0507(5) Uani 1 1 d .
C101 C 0.35046(7) 0.7540(2) 0.57053(8) 0.0522(5) Uani 1 1 d .
C102 C 0.34066(9) 0.7613(3) 0.61409(10) 0.0701(6) Uani 1 1 d .
H10A H 0.3552 0.6854 0.6381 0.105 Uiso 1 1 calc R
H10B H 0.3071 0.7584 0.5996 0.105 Uiso 1 1 calc R
H10C H 0.3531 0.8450 0.6337 0.105 Uiso 1 1 calc R
N1 N 0.66632(4) 0.03871(12) 0.62111(5) 0.0272(3) Uani 1 1 d .
N11 N 0.57416(4) -0.03479(13) 0.59028(5) 0.0292(3) Uani 1 1 d .
N18 N 0.58894(9) -0.4567(2) 0.32593(7) 0.0797(6) Uani 1 1 d .
N21 N 0.59768(4) 0.23011(12) 0.59987(4) 0.0261(3) Uani 1 1 d .
N31 N 0.58411(4) 0.10896(13) 0.67769(5) 0.0280(3) Uani 1 1 d .
N39 N 0.44919(7) 0.89107(17) 0.67257(7) 0.0589(5) Uani 1 1 d .
N41 N 0.66868(4) 0.19323(12) 0.70157(5) 0.0267(3) Uani 1 1 d .
N51 N 0.65000(5) -0.08025(11) 0.69328(5) 0.0290(3) Uani 1 1 d .
N59 N 0.78780(6) 0.0311(2) 1.05081(6) 0.0645(5) Uani 1 1 d .
N100 N 0.35847(6) 0.74611(19) 0.53664(7) 0.0630(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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_publ_flag
N41 Co1 N21 88.69(5) y
N41 Co1 N51 90.93(5) y
N21 Co1 N51 178.79(5) y
N41 Co1 N1 90.42(5) y
N21 Co1 N1 91.60(5) y
N51 Co1 N1 87.26(5) y
N41 Co1 N31 86.56(5) y
N21 Co1 N31 91.51(5) y
N51 Co1 N31 89.61(5) y
N1 Co1 N31 175.61(5) y
N41 Co1 N11 176.02(5) y
N21 Co1 N11 88.47(5) y
N51 Co1 N11 91.96(5) y
N1 Co1 N11 92.45(5) y
N31 Co1 N11 90.73(5) y
N1 C2 C3 111.40(14) y
C4 C3 C2 106.49(14) y
C3 C4 C5 107.03(14) y
N1 C5 C6 123.97(14) y
N1 C5 C4 108.67(13) y
C6 C5 C4 127.35(14) y
C7 C6 C5 125.83(14) y
C7 C6 C12 116.92(14) y
C5 C6 C12 117.22(14) y
C6 C7 N11 123.86(14) y
C6 C7 C8 127.70(15) y
N11 C7 C8 108.39(14) y
C9 C8 C7 107.21(15) y
C8 C9 C10 106.88(15) y
N11 C10 C9 111.41(15) y
C13 C12 C17 119.19(15) y
C13 C12 C6 119.67(14) y
C17 C12 C6 121.13(14) y
C14 C13 C12 120.78(15) y
C13 C14 C15 119.47(16) y
C14 C15 C16 120.45(15) y
C14 C15 C18 118.53(16) y
C16 C15 C18 121.01(16) y
C17 C16 C15 119.54(16) y
C16 C17 C12 120.55(17) y
N18 C18 C15 178.5(2) y
N21 C22 C23 110.90(13) y
C24 C23 C22 107.01(13) y
C23 C24 C25 106.96(14) y
N21 C25 C26 123.32(13) y
N21 C25 C24 108.48(12) y
C26 C25 C24 128.19(14) y
C27 C26 C25 124.93(13) y
C27 C26 C32 116.70(13) y
C25 C26 C32 118.37(12) y
C26 C27 N31 124.27(13) y
C26 C27 C28 127.54(14) y
N31 C27 C28 107.96(13) y
C29 C28 C27 107.20(14) y
C28 C29 C30 106.69(14) y
N31 C30 C29 111.45(14) y
C33 C32 C37 119.16(14) y
C33 C32 C26 121.13(13) y
C37 C32 C26 119.68(13) y
C34 C33 C32 120.57(14) y
C33 C34 C35 119.45(15) y
C34 C35 C36 120.58(15) y
C34 C35 C38 119.37(15) y
C36 C35 C38 120.02(14) y
C37 C36 C35 119.31(15) y
C36 C37 C32 120.91(15) y
N39 C38 C35 178.9(2) y
N41 C42 C43 111.34(13) y
C44 C43 C42 106.51(14) y
C43 C44 C45 107.28(14) y
N41 C45 C46 123.92(14) y
N41 C45 C44 108.38(13) y
C46 C45 C44 127.39(14) y
C47 C46 C45 124.76(14) y
C47 C46 C52 118.96(14) y
C45 C46 C52 116.27(14) y
N51 C47 C46 122.74(13) y
N51 C47 C48 108.29(13) y
C46 C47 C48 128.96(15) y
C49 C48 C47 107.20(14) y
C48 C49 C50 106.83(14) y
N51 C50 C49 110.89(15) y
C53 C52 C57 118.94(15) y
C53 C52 C46 118.38(14) y
C57 C52 C46 122.67(14) y
C54 C53 C52 120.93(17) y
C53 C54 C55 119.58(17) y
C54 C55 C56 120.66(16) y
C54 C55 C58 119.39(17) y
C56 C55 C58 119.94(17) y
C57 C56 C55 119.28(16) y
C56 C57 C52 120.60(16) y
N59 C58 C55 178.7(3) y
N100 C101 C102 178.9(2) y
C2 N1 C5 106.41(12) y
C2 N1 Co1 126.69(11) y
C5 N1 Co1 126.90(10) y
C10 N11 C7 106.10(13) y
C10 N11 Co1 127.09(11) y
C7 N11 Co1 126.80(10) y
C22 N21 C25 106.64(12) y
C22 N21 Co1 125.66(10) y
C25 N21 Co1 126.44(9) y
C30 N31 C27 106.69(13) y
C30 N31 Co1 127.33(11) y
C27 N31 Co1 125.52(10) y
C42 N41 C45 106.46(12) y
C42 N41 Co1 127.64(10) y
C45 N41 Co1 125.71(10) y
C50 N51 C47 106.74(13) y
C50 N51 Co1 125.75(11) y
C47 N51 Co1 126.20(10) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N41 1.9352(12) y
Co1 N21 1.9359(12) y
Co1 N51 1.9390(12) y
Co1 N1 1.9432(12) y
Co1 N31 1.9444(12) y
Co1 N11 1.9499(12) y
C2 N1 1.333(2) y
C2 C3 1.403(2) y
C3 C4 1.371(2) y
C4 C5 1.413(2) y
C5 N1 1.3933(18) y
C5 C6 1.398(2) y
C6 C7 1.385(2) y
C6 C12 1.495(2) y
C7 N11 1.399(2) y
C7 C8 1.424(2) y
C8 C9 1.354(3) y
C9 C10 1.409(2) y
C10 N11 1.334(2) y
C12 C13 1.386(2) y
C12 C17 1.387(2) y
C13 C14 1.382(2) y
C14 C15 1.384(2) y
C15 C16 1.385(3) y
C15 C18 1.446(2) y
C16 C17 1.385(2) y
C18 N18 1.140(3) y
C22 N21 1.3399(18) y
C22 C23 1.405(2) y
C23 C24 1.369(2) y
C24 C25 1.419(2) y
C25 N21 1.3950(18) y
C25 C26 1.401(2) y
C26 C27 1.389(2) y
C26 C32 1.491(2) y
C27 N31 1.3965(19) y
C27 C28 1.429(2) y
C28 C29 1.362(2) y
C29 C30 1.407(2) y
C30 N31 1.3311(19) y
C32 C33 1.390(2) y
C32 C37 1.392(2) y
C33 C34 1.384(2) y
C34 C35 1.389(2) y
C35 C36 1.391(2) y
C35 C38 1.439(2) y
C36 C37 1.378(2) y
C38 N39 1.145(2) y
C42 N41 1.3372(19) y
C42 C43 1.405(2) y
C43 C44 1.365(2) y
C44 C45 1.420(2) y
C45 N41 1.3920(18) y
C45 C46 1.399(2) y
C46 C47 1.394(2) y
C46 C52 1.492(2) y
C47 N51 1.394(2) y
C47 C48 1.422(2) y
C48 C49 1.366(2) y
C49 C50 1.408(2) y
C50 N51 1.340(2) y
C52 C53 1.393(2) y
C52 C57 1.394(2) y
C53 C54 1.375(2) y
C54 C55 1.386(3) y
C55 C56 1.391(2) y
C55 C58 1.448(2) y
C56 C57 1.385(2) y
C58 N59 1.136(2) y
C101 N100 1.140(3) y
C101 C102 1.453(3) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146895
