#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323930.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_4323930
loop_
_publ_author_name
'Isak Vernik'
'Dennis V. Stynes'
_publ_contact_author
;
 Dennis V. Stynes
 York University
 North York
 Ontario
 Canada
 M3J 1P3
;
_publ_section_title
;
 Stereochemistry of Boron-Functionalized (Dioximato)iron(II) Complexes.
 Control of Nonbonded Interactions on Soft Conformational Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6210
_journal_page_last               6220
_journal_paper_doi               10.1021/ic9602761
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C42 H42 B2 Fe N6 O4'
_chemical_formula_weight         772.29
_chemical_name_common            '[Fe((DMG)BPh2)2(PY)2]'
_chemical_name_systematic
; 
 bis(pyridine)bis(dimethylglyoximato(diphenylborato))iron(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.694(4)
_cell_length_b                   11.762(2)
_cell_length_c                   17.264(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.500
_cell_measurement_theta_min      3.097
_cell_volume                     3995.9(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2theta-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8606
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         -0.183
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+3.1225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_obs         0.1102
_reflns_number_observed          4602
_reflns_number_total             7039
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9602761_04.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.1225P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.1225P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.23440(2) 0.03437(4) 0.28118(3) 0.02797(14) Uani 1 d . .
N1 N 0.21284(13) 0.0276(2) 0.3867(2) 0.0295(6) Uani 1 d . .
N2 N 0.28529(13) 0.1600(2) 0.3175(2) 0.0290(7) Uani 1 d . .
N3 N 0.24566(13) 0.0557(2) 0.1738(2) 0.0303(7) Uani 1 d . .
N4 N 0.17928(14) -0.0861(2) 0.2447(2) 0.0320(7) Uani 1 d . .
O1 O 0.16503(12) -0.0437(2) 0.41503(13) 0.0370(6) Uani 1 d . .
O2 O 0.32230(12) 0.2315(2) 0.27332(13) 0.0364(6) Uani 1 d . .
O3 O 0.27675(11) 0.1500(2) 0.14340(13) 0.0336(6) Uani 1 d . .
O4 O 0.14086(12) -0.1562(2) 0.28988(14) 0.0420(7) Uani 1 d . .
C1 C 0.2328(2) 0.1127(3) 0.4299(2) 0.0312(8) Uani 1 d . .
C2 C 0.2784(2) 0.1895(3) 0.3893(2) 0.0309(8) Uani 1 d . .
C3 C 0.2069(2) -0.0060(3) 0.1279(2) 0.0313(8) Uani 1 d . .
C4 C 0.1698(2) -0.0943(3) 0.1696(2) 0.0356(9) Uani 1 d . .
C5 C 0.2095(2) 0.1323(4) 0.5097(2) 0.0444(10) Uani 1 d . .
H5A H 0.1803(2) 0.0713(4) 0.5244(2) 0.080 Uiso 1 d R .
H5B H 0.2482(2) 0.1359(4) 0.5452(2) 0.080 Uiso 1 d R .
H5C H 0.1851(2) 0.2028(4) 0.5109(2) 0.080 Uiso 1 d R .
C6 C 0.3104(2) 0.2931(3) 0.4242(2) 0.0485(11) Uani 1 d . .
H6A H 0.3378(2) 0.3294(3) 0.3866(2) 0.080 Uiso 1 d R .
H6B H 0.2758(2) 0.3448(3) 0.4400(2) 0.080 Uiso 1 d R .
H6C H 0.3385(2) 0.2718(3) 0.4685(2) 0.080 Uiso 1 d R .
C7 C 0.1964(2) 0.0151(3) 0.0432(2) 0.0443(10) Uani 1 d . .
H7A H 0.2254(2) 0.0760(3) 0.0278(2) 0.080 Uiso 1 d R .
H7B H 0.2073(2) -0.0527(3) 0.0154(2) 0.080 Uiso 1 d R .
H7C H 0.1498(2) 0.0352(3) 0.0318(2) 0.080 Uiso 1 d R .
C8 C 0.1254(2) -0.1810(4) 0.1304(2) 0.0545(12) Uani 1 d . .
H8A H 0.1064(2) -0.2297(4) 0.1687(2) 0.080 Uiso 1 d R .
H8B H 0.0893(2) -0.1436(4) 0.1014(2) 0.080 Uiso 1 d R .
H8C H 0.1517(2) -0.2257(4) 0.0960(2) 0.080 Uiso 1 d R .
B1 B 0.1583(2) -0.1606(4) 0.3777(2) 0.0388(10) Uani 1 d . .
B2 B 0.3387(2) 0.1961(4) 0.1906(2) 0.0331(10) Uani 1 d . .
C10 C 0.2247(2) -0.2376(3) 0.3979(2) 0.0382(9) Uani 1 d . .
C11 C 0.2490(2) -0.3194(3) 0.3472(2) 0.0500(11) Uani 1 d . .
H11A H 0.2276(2) -0.3271(3) 0.2966(2) 0.080 Uiso 1 d R .
C12 C 0.3035(2) -0.3898(4) 0.3681(3) 0.0603(12) Uani 1 d . .
H12A H 0.3196(2) -0.4444(4) 0.3318(3) 0.080 Uiso 1 d R .
C13 C 0.3341(2) -0.3822(4) 0.4405(3) 0.0606(13) Uani 1 d . .
H13A H 0.3716(2) -0.4310(4) 0.4546(3) 0.080 Uiso 1 d R .
C14 C 0.3107(2) -0.3047(4) 0.4920(3) 0.0542(11) Uani 1 d . .
H14A H 0.3323(2) -0.2997(4) 0.5427(3) 0.080 Uiso 1 d R .
C15 C 0.2570(2) -0.2325(3) 0.4711(2) 0.0451(10) Uani 1 d . .
H15A H 0.2413(2) -0.1788(3) 0.5082(2) 0.080 Uiso 1 d R .
C20 C 0.4010(2) 0.1084(3) 0.1878(2) 0.0362(9) Uani 1 d . .
C21 C 0.4134(2) 0.0476(4) 0.1200(2) 0.0500(11) Uani 1 d . .
H21A H 0.3813(2) 0.0538(4) 0.0768(2) 0.080 Uiso 1 d R .
C22 C 0.4702(2) -0.0201(4) 0.1130(3) 0.0643(13) Uani 1 d . .
H22A H 0.4775(2) -0.0598(4) 0.0655(3) 0.080 Uiso 1 d R .
C23 C 0.5168(2) -0.0308(4) 0.1748(3) 0.0673(14) Uani 1 d . .
H23A H 0.5565(2) -0.0771(4) 0.1702(3) 0.080 Uiso 1 d R .
C24 C 0.5056(2) 0.0256(4) 0.2423(3) 0.0585(12) Uani 1 d . .
H24A H 0.5372(2) 0.0165(4) 0.2856(3) 0.080 Uiso 1 d R .
C25 C 0.4493(2) 0.0950(3) 0.2487(2) 0.0450(10) Uani 1 d . .
H25A H 0.4433(2) 0.1354(3) 0.2962(2) 0.080 Uiso 1 d R .
C30 C 0.3536(2) 0.3182(3) 0.1499(2) 0.0367(9) Uani 1 d . .
C31 C 0.3976(2) 0.3294(3) 0.0890(2) 0.0442(10) Uani 1 d . .
H31A H 0.4211(2) 0.2634(3) 0.0712(2) 0.080 Uiso 1 d R .
C32 C 0.4074(2) 0.4332(4) 0.0525(3) 0.0560(12) Uani 1 d . .
H32A H 0.4383(2) 0.4384(4) 0.0110(3) 0.080 Uiso 1 d R .
C33 C 0.3742(2) 0.5277(4) 0.0752(3) 0.0581(12) Uani 1 d . .
H33A H 0.3804(2) 0.5984(4) 0.0486(3) 0.080 Uiso 1 d R .
C34 C 0.3310(2) 0.5207(4) 0.1367(3) 0.0549(11) Uani 1 d . .
H34A H 0.3081(2) 0.5873(4) 0.1543(3) 0.080 Uiso 1 d R .
C35 C 0.3213(2) 0.4176(3) 0.1730(2) 0.0439(10) Uani 1 d . .
H35A H 0.2909(2) 0.4132(3) 0.2151(2) 0.080 Uiso 1 d R .
C40 C 0.0910(2) -0.2143(4) 0.4140(2) 0.0446(10) Uani 1 d . .
C41 C 0.0475(2) -0.1516(4) 0.4590(3) 0.0624(13) Uani 1 d . .
H41A H 0.0579(2) -0.0729(4) 0.4681(3) 0.080 Uiso 1 d R .
C42 C -0.0094(2) -0.2002(6) 0.4905(3) 0.085(2) Uani 1 d . .
H42A H -0.0382(2) -0.1557(6) 0.5223(3) 0.080 Uiso 1 d R .
C43 C -0.0247(3) -0.3099(6) 0.4772(4) 0.090(2) Uani 1 d . .
H43A H -0.0640(3) -0.3432(6) 0.4993(4) 0.080 Uiso 1 d R .
C44 C 0.0157(3) -0.3745(5) 0.4325(3) 0.079(2) Uani 1 d . .
H44A H 0.0035(3) -0.4522(5) 0.4224(3) 0.080 Uiso 1 d R .
C45 C 0.0742(2) -0.3275(4) 0.4016(3) 0.0612(13) Uani 1 d . .
H45A H 0.1037(2) -0.3739(4) 0.3719(3) 0.080 Uiso 1 d R .
N5 N 0.31529(14) -0.0675(2) 0.2945(2) 0.0300(7) Uani 1 d . .
C51 C 0.3358(2) -0.1354(3) 0.2374(2) 0.0374(9) Uani 1 d . .
H51A H 0.3099(2) -0.1352(3) 0.1891(2) 0.080 Uiso 1 d R .
C52 C 0.3922(2) -0.2048(3) 0.2450(2) 0.0435(10) Uani 1 d . .
H52A H 0.4049(2) -0.2527(3) 0.2029(2) 0.080 Uiso 1 d R .
C53 C 0.4301(2) -0.2048(4) 0.3136(2) 0.0464(10) Uani 1 d . .
H53A H 0.4696(2) -0.2522(4) 0.3202(2) 0.080 Uiso 1 d R .
C54 C 0.4099(2) -0.1354(3) 0.3717(2) 0.0421(9) Uani 1 d . .
H54A H 0.4355(2) -0.1338(3) 0.4202(2) 0.080 Uiso 1 d R .
C55 C 0.3531(2) -0.0688(3) 0.3610(2) 0.0337(8) Uani 1 d . .
H55A H 0.3399(2) -0.0205(3) 0.4026(2) 0.080 Uiso 1 d R .
N6 N 0.15184(15) 0.1399(3) 0.2678(2) 0.0372(7) Uani 1 d . .
C61 C 0.1563(2) 0.2435(4) 0.2366(3) 0.0571(12) Uani 1 d . .
H61A H 0.2003(2) 0.2683(4) 0.2215(3) 0.080 Uiso 1 d R .
C62 C 0.1017(3) 0.3150(4) 0.2254(3) 0.076(2) Uani 1 d . .
H62A H 0.1073(3) 0.3886(4) 0.2025(3) 0.080 Uiso 1 d R .
C63 C 0.0385(2) 0.2791(5) 0.2463(3) 0.078(2) Uani 1 d . .
H63A H -0.0007(2) 0.3270(5) 0.2391(3) 0.080 Uiso 1 d R .
C64 C 0.0334(2) 0.1748(5) 0.2783(3) 0.074(2) Uani 1 d . .
H64A H -0.0100(2) 0.1481(5) 0.2942(3) 0.080 Uiso 1 d R .
C65 C 0.0899(2) 0.1072(4) 0.2886(3) 0.0539(11) Uani 1 d . .
H65A H 0.0852(2) 0.0329(4) 0.3108(3) 0.080 Uiso 1 d R .
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
N4 Fe N2 176.85(12) . . ?
N4 Fe N1 98.24(12) . . ?
N2 Fe N1 81.27(12) . . ?
N4 Fe N2 81.93(12) . . ?
N2 Fe N3 98.11(12) . . ?
N1 Fe N3 171.91(12) . . ?
N4 Fe N5 91.95(12) . . ?
N2 Fe N5 91.20(12) . . ?
N1 Fe N5 94.16(12) . . ?
N3 Fe N5 93.91(12) . . ?
N4 Fe N6 88.48(13) . . ?
N2 Fe N6 88.38(12) . . ?
N1 Fe N6 85.79(12) . . ?
N3 Fe N6 86.13(12) . . ?
N5 Fe N6 179.57(13) . . ?
C1 N1 O1 117.7(3) . . ?
C1 N1 Fe 116.5(2) . . ?
O1 N1 Fe 123.8(2) . . ?
C2 N2 O2 116.5(3) . . ?
C2 N2 Fe 117.0(2) . . ?
O2 N2 Fe 126.0(2) . . ?
C3 N3 O3 118.3(3) . . ?
C3 N3 Fe 115.8(2) . . ?
O3 N3 Fe 123.4(2) . . ?
C4 N4 O4 117.2(3) . . ?
C4 N4 Fe 116.6(2) . . ?
O4 N4 Fe 125.6(2) . . ?
N1 O1 B1 116.9(3) . . ?
N2 O2 B2 119.3(3) . . ?
N3 O3 B2 115.8(2) . . ?
N4 O4 B1 118.0(3) . . ?
N1 C1 C2 112.1(3) . . ?
N1 C1 C5 123.6(3) . . ?
C2 C1 C5 124.2(3) . . ?
N2 C2 C1 112.3(3) . . ?
N2 C2 C6 123.1(3) . . ?
C1 C2 C6 124.5(3) . . ?
N3 C3 C4 112.7(3) . . ?
N3 C3 C7 124.2(3) . . ?
C4 C3 C7 123.0(3) . . ?
N4 C4 C3 112.2(3) . . ?
N4 C4 C8 124.0(3) . . ?
C3 C4 C8 123.7(3) . . ?
O1 B1 O4 113.5(3) . . ?
O1 B1 C10 111.0(3) . . ?
O4 B1 C10 112.2(3) . . ?
O1 B1 C40 104.4(3) . . ?
O4 B1 C40 103.8(3) . . ?
C10 B1 C40 111.4(3) . . ?
O2 B2 O3 113.3(3) . . ?
O2 B2 C20 113.1(3) . . ?
O3 B2 C20 110.4(3) . . ?
O2 B2 C30 102.1(3) . . ?
O3 B2 C30 103.5(3) . . ?
C20 B2 C30 113.8(3) . . ?
C15 C10 C11 116.2(4) . . ?
C15 C10 B1 120.6(4) . . ?
C11 C10 B1 123.0(4) . . ?
C12 C11 C10 121.8(4) . . ?
C13 C12 C11 120.3(4) . . ?
C14 C13 C12 119.4(4) . . ?
C13 C14 C15 120.7(4) . . ?
C14 C15 C10 121.6(4) . . ?
C25 C20 C21 115.8(4) . . ?
C25 C20 B2 123.2(3) . . ?
C21 C20 B2 120.8(3) . . ?
C22 C21 C20 122.3(4) . . ?
C21 C22 C23 120.0(5) . . ?
C24 C23 C22 119.2(4) . . ?
C23 C24 C25 120.7(4) . . ?
C24 C25 C20 122.0(4) . . ?
C31 C30 C35 116.1(4) . . ?
C31 C30 B2 122.4(4) . . ?
C35 C30 B2 121.5(3) . . ?
C32 C31 C30 121.7(4) . . ?
C33 C32 C31 120.8(4) . . ?
C32 C33 C34 119.3(4) . . ?
C35 C34 C33 119.9(4) . . ?
C34 C35 C30 122.2(4) . . ?
C45 C40 C41 116.5(4) . . ?
C45 C40 B1 120.7(4) . . ?
C41 C40 B1 122.8(4) . . ?
C42 C41 C40 121.7(5) . . ?
C43 C42 C41 120.5(6) . . ?
C42 C43 C44 120.0(5) . . ?
C43 C44 C45 120.2(5) . . ?
C40 C45 C44 121.0(5) . . ?
C51 N5 C55 116.6(3) . . ?
C51 N5 Fe 122.2(2) . . ?
C55 N5 Fe 121.1(2) . . ?
N5 C51 C52 123.2(4) . . ?
C53 C52 C51 119.2(4) . . ?
C54 C53 C52 118.0(4) . . ?
C53 C54 C55 120.1(4) . . ?
N5 C55 C54 122.8(3) . . ?
C61 N6 C65 116.4(4) . . ?
C61 N6 Fe 122.2(3) . . ?
C65 N6 Fe 121.5(3) . . ?
N6 C61 C62 123.5(4) . . ?
C61 C62 C63 119.2(5) . . ?
C64 C63 C62 117.9(5) . . ?
C63 C64 C65 120.4(5) . . ?
N6 C65 C64 122.7(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
Fe N4 1.878(3) . ?
Fe N2 1.880(3) . ?
Fe N1 1.888(3) . ?
Fe N3 1.892(3) . ?
Fe N5 1.999(3) . ?
Fe N6 2.051(3) . ?
N1 C1 1.299(4) . ?
N1 O1 1.367(3) . ?
N2 C2 1.299(4) . ?
N2 O2 1.365(3) . ?
N3 C3 1.300(4) . ?
N3 O3 1.381(3) . ?
N4 C4 1.306(4) . ?
N4 O4 1.382(3) . ?
O1 B1 1.521(5) . ?
O2 B2 1.534(5) . ?
O3 B2 1.540(4) . ?
O4 B1 1.543(5) . ?
C1 C2 1.471(5) . ?
C1 C5 1.486(5) . ?
C2 C6 1.489(5) . ?
C3 C4 1.474(5) . ?
C3 C7 1.490(5) . ?
C4 C8 1.489(5) . ?
B1 C10 1.616(6) . ?
B1 C40 1.617(6) . ?
B2 C20 1.605(6) . ?
B2 C30 1.630(5) . ?
C10 C15 1.394(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.392(6) . ?
C12 C13 1.369(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.392(6) . ?
C20 C25 1.398(5) . ?
C20 C21 1.401(5) . ?
C21 C22 1.381(6) . ?
C22 C23 1.384(7) . ?
C23 C24 1.368(7) . ?
C24 C25 1.384(6) . ?
C30 C31 1.395(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.356(6) . ?
C33 C34 1.389(6) . ?
C34 C35 1.382(5) . ?
C40 C45 1.386(6) . ?
C40 C41 1.392(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.343(8) . ?
C43 C44 1.361(8) . ?
C44 C45 1.403(6) . ?
N5 C51 1.342(4) . ?
N5 C55 1.343(4) . ?
C51 C52 1.382(5) . ?
C52 C53 1.374(5) . ?
C53 C54 1.365(5) . ?
C54 C55 1.373(5) . ?
N6 C61 1.336(5) . ?
N6 C65 1.342(5) . ?
C61 C62 1.373(6) . ?
C62 C63 1.377(7) . ?
C63 C64 1.350(7) . ?
C64 C65 1.373(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135222
