#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303217.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_4303217
loop_
_publ_author_name
'Andrzej W. Misiołek'
'Andrew S. Ichimura'
'Robert A. Gentner'
'Rui H. Huang'
'Vanessa P. McCaffrey'
'James E. Jackson'
_publ_section_title
;
Building Blocks for Molecule-Based Magnets: Radical Anions and Dianions of
Substituted 3,6-Dimethylenecyclohexane-1,2,4,5-tetrones as Paramagnetic
Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9005
_journal_page_last               9017
_journal_paper_doi               10.1021/ic901390n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C46 H58 N4 O7 S3'
_chemical_formula_weight         875.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.092(4)
_cell_length_b                   8.0588(16)
_cell_length_c                   26.781(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4463.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.1328
_diffrn_reflns_av_sigmaI/netI    0.1821
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37199
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.221
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                4496
_reflns_number_total             10489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901390n_si_002_4.cif
_cod_data_source_block           5.(Me2SO)3
_cod_original_cell_volume        4463.7(15)
_cod_database_code               4303217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53502(14) 0.3157(4) 0.21088(11) 0.0210(7) Uani 1 1 d . . .
C2 C 0.48244(14) 0.1962(4) 0.20563(11) 0.0196(7) Uani 1 1 d . . .
C3 C 0.43041(15) 0.2133(4) 0.23942(12) 0.0222(8) Uani 1 1 d . . .
C4 C 0.44839(14) 0.2954(4) 0.28896(11) 0.0204(7) Uani 1 1 d . . .
C5 C 0.50849(15) 0.3944(4) 0.29849(12) 0.0245(8) Uani 1 1 d . . .
C6 C 0.54242(15) 0.4313(4) 0.25357(12) 0.0221(8) Uani 1 1 d . . .
O7 O 0.47533(10) 0.0772(3) 0.17567(8) 0.0299(6) Uani 1 1 d . . .
O8 O 0.37874(10) 0.1406(3) 0.22357(9) 0.0350(6) Uani 1 1 d . . .
O9 O 0.53154(12) 0.4632(4) 0.33901(9) 0.0437(7) Uani 1 1 d . . .
O10 O 0.57530(12) 0.5590(3) 0.25714(9) 0.0373(6) Uani 1 1 d . . .
C11 C 0.57813(14) 0.3216(4) 0.17537(11) 0.0213(7) Uani 1 1 d . . .
C12 C 0.55406(14) 0.2915(4) 0.12104(11) 0.0216(7) Uani 1 1 d . . .
C13 C 0.49118(14) 0.3410(4) 0.09673(12) 0.0241(8) Uani 1 1 d . . .
H13 H 0.4639 0.3871 0.1164 0.029 Uiso 1 1 calc R . .
C14 C 0.46907(15) 0.3236(4) 0.04564(12) 0.0274(8) Uani 1 1 d . . .
H14 H 0.4278 0.3610 0.0313 0.033 Uiso 1 1 calc R . .
C15 C 0.50828(15) 0.2486(4) 0.01358(12) 0.0243(8) Uani 1 1 d . . .
C16 C 0.57050(15) 0.1905(4) 0.03798(12) 0.0244(8) Uani 1 1 d . . .
H16 H 0.5969 0.1375 0.0189 0.029 Uiso 1 1 calc R . .
C17 C 0.59212(15) 0.2119(4) 0.08974(12) 0.0238(8) Uani 1 1 d . . .
H17 H 0.6330 0.1729 0.1046 0.029 Uiso 1 1 calc R . .
N18 N 0.48688(13) 0.2305(4) -0.03732(10) 0.0311(7) Uani 1 1 d . . .
C19 C 0.42184(16) 0.2851(5) -0.06170(13) 0.0394(10) Uani 1 1 d . . .
H19A H 0.4150 0.2629 -0.0976 0.059 Uiso 1 1 calc R . .
H19B H 0.4176 0.4020 -0.0563 0.059 Uiso 1 1 calc R . .
H19C H 0.3903 0.2261 -0.0472 0.059 Uiso 1 1 calc R . .
C20 C 0.52851(18) 0.1619(6) -0.06990(13) 0.0439(11) Uani 1 1 d . . .
H20A H 0.5053 0.1588 -0.1045 0.066 Uiso 1 1 calc R . .
H20B H 0.5414 0.0515 -0.0589 0.066 Uiso 1 1 calc R . .
H20C H 0.5662 0.2304 -0.0677 0.066 Uiso 1 1 calc R . .
C21 C 0.64654(14) 0.3566(4) 0.19239(12) 0.0216(7) Uani 1 1 d . . .
C22 C 0.67975(15) 0.3140(4) 0.24217(12) 0.0258(8) Uani 1 1 d . . .
H22 H 0.6562 0.2718 0.2652 0.031 Uiso 1 1 calc R . .
C23 C 0.74539(15) 0.3330(4) 0.25743(12) 0.0258(8) Uani 1 1 d . . .
H23 H 0.7651 0.3017 0.2902 0.031 Uiso 1 1 calc R . .
C24 C 0.78375(15) 0.3992(4) 0.22434(12) 0.0256(8) Uani 1 1 d . . .
C25 C 0.75066(15) 0.4514(4) 0.17477(12) 0.0252(8) Uani 1 1 d . . .
H25 H 0.7737 0.4996 0.1523 0.030 Uiso 1 1 calc R . .
C26 C 0.68541(15) 0.4304(4) 0.16064(12) 0.0237(8) Uani 1 1 d . . .
H26 H 0.6652 0.4663 0.1284 0.028 Uiso 1 1 calc R . .
N27 N 0.84926(12) 0.4118(4) 0.23898(11) 0.0287(7) Uani 1 1 d . . .
C28 C 0.88092(16) 0.3777(5) 0.29217(13) 0.0350(9) Uani 1 1 d . . .
H28A H 0.9267 0.3941 0.2960 0.053 Uiso 1 1 calc R . .
H28B H 0.8725 0.2650 0.3006 0.053 Uiso 1 1 calc R . .
H28C H 0.8641 0.4516 0.3145 0.053 Uiso 1 1 calc R . .
C29 C 0.89297(16) 0.4434(5) 0.20285(14) 0.0377(10) Uani 1 1 d . . .
H29A H 0.9368 0.4496 0.2213 0.057 Uiso 1 1 calc R . .
H29B H 0.8813 0.5464 0.1854 0.057 Uiso 1 1 calc R . .
H29C H 0.8891 0.3547 0.1785 0.057 Uiso 1 1 calc R . .
C30 C 0.40985(15) 0.2796(4) 0.32703(12) 0.0220(7) Uani 1 1 d . . .
C31 C 0.33946(15) 0.2708(4) 0.31452(11) 0.0216(7) Uani 1 1 d . . .
C32 C 0.30311(15) 0.1809(4) 0.34478(12) 0.0230(8) Uani 1 1 d . . .
H32 H 0.3252 0.1268 0.3737 0.028 Uiso 1 1 calc R . .
C33 C 0.23645(15) 0.1701(4) 0.33337(12) 0.0243(8) Uani 1 1 d . . .
H33 H 0.2148 0.1080 0.3540 0.029 Uiso 1 1 calc R . .
C34 C 0.20072(15) 0.2542(4) 0.28988(13) 0.0255(8) Uani 1 1 d . . .
C35 C 0.23631(15) 0.3483(4) 0.26020(13) 0.0275(8) Uani 1 1 d . . .
H35 H 0.2144 0.4070 0.2322 0.033 Uiso 1 1 calc R . .
C36 C 0.30288(15) 0.3543(4) 0.27213(12) 0.0243(8) Uani 1 1 d . . .
H36 H 0.3246 0.4160 0.2514 0.029 Uiso 1 1 calc R . .
N37 N 0.13479(13) 0.2383(4) 0.27720(11) 0.0340(7) Uani 1 1 d . . .
C38 C 0.09754(17) 0.1690(5) 0.31214(15) 0.0446(11) Uani 1 1 d . . .
H38A H 0.0525 0.1682 0.2964 0.067 Uiso 1 1 calc R . .
H38B H 0.1037 0.2352 0.3425 0.067 Uiso 1 1 calc R . .
H38C H 0.1117 0.0575 0.3207 0.067 Uiso 1 1 calc R . .
C39 C 0.09928(17) 0.2874(5) 0.22609(16) 0.0509(12) Uani 1 1 d . . .
H39A H 0.0539 0.2682 0.2238 0.076 Uiso 1 1 calc R . .
H39B H 0.1144 0.2227 0.2007 0.076 Uiso 1 1 calc R . .
H39C H 0.1065 0.4030 0.2206 0.076 Uiso 1 1 calc R . .
C40 C 0.44057(14) 0.2694(4) 0.38139(11) 0.0219(7) Uani 1 1 d . . .
C41 C 0.50025(15) 0.1840(4) 0.39806(12) 0.0240(8) Uani 1 1 d . . .
H41 H 0.5210 0.1374 0.3739 0.029 Uiso 1 1 calc R . .
C42 C 0.52788(15) 0.1686(4) 0.44849(12) 0.0252(8) Uani 1 1 d . . .
H42 H 0.5664 0.1100 0.4577 0.030 Uiso 1 1 calc R . .
C43 C 0.49880(15) 0.2408(4) 0.48747(12) 0.0248(8) Uani 1 1 d . . .
C44 C 0.43969(15) 0.3295(4) 0.47073(12) 0.0279(8) Uani 1 1 d . . .
H44 H 0.4196 0.3807 0.4946 0.033 Uiso 1 1 calc R . .
C45 C 0.41203(15) 0.3399(4) 0.41956(12) 0.0246(8) Uani 1 1 d . . .
H45 H 0.3730 0.3960 0.4100 0.030 Uiso 1 1 calc R . .
N46 N 0.52508(13) 0.2259(4) 0.53758(10) 0.0287(7) Uani 1 1 d . . .
C47 C 0.58917(16) 0.1509(5) 0.55410(13) 0.0377(10) Uani 1 1 d . . .
H47A H 0.6001 0.1500 0.5906 0.057 Uiso 1 1 calc R . .
H47B H 0.6207 0.2144 0.5409 0.057 Uiso 1 1 calc R . .
H47C H 0.5886 0.0392 0.5416 0.057 Uiso 1 1 calc R . .
C48 C 0.49106(17) 0.2850(5) 0.57695(13) 0.0370(9) Uani 1 1 d . . .
H48A H 0.5170 0.2634 0.6100 0.055 Uiso 1 1 calc R . .
H48B H 0.4505 0.2282 0.5737 0.055 Uiso 1 1 calc R . .
H48C H 0.4835 0.4022 0.5730 0.055 Uiso 1 1 calc R . .
S49 S 0.27304(6) 0.21572(16) 0.08107(4) 0.0544(3) Uani 1 1 d . . .
O50 O 0.30795(17) 0.3827(4) 0.08652(12) 0.0728(10) Uani 1 1 d . . .
C51 C 0.24623(19) 0.1793(6) 0.13870(15) 0.0568(13) Uani 1 1 d . . .
H51A H 0.2114 0.2538 0.1411 0.085 Uiso 1 1 calc R . .
H51B H 0.2813 0.1976 0.1670 0.085 Uiso 1 1 calc R . .
H51C H 0.2314 0.0669 0.1394 0.085 Uiso 1 1 calc R . .
C52 C 0.33476(19) 0.0628(6) 0.08920(19) 0.0600(13) Uani 1 1 d . . .
H52A H 0.3559 0.0650 0.0605 0.090 Uiso 1 1 calc R . .
H52B H 0.3160 -0.0447 0.0917 0.090 Uiso 1 1 calc R . .
H52C H 0.3658 0.0855 0.1198 0.090 Uiso 1 1 calc R . .
S53 S 0.20991(5) 0.54160(14) -0.01532(4) 0.0469(3) Uani 1 1 d . . .
O54 O 0.16536(13) 0.6036(4) -0.06252(12) 0.0662(9) Uani 1 1 d . . .
C55 C 0.2379(2) 0.7159(6) 0.02337(15) 0.0589(13) Uani 1 1 d . . .
H55A H 0.2030 0.7605 0.0375 0.088 Uiso 1 1 calc R . .
H55B H 0.2534 0.7990 0.0031 0.088 Uiso 1 1 calc R . .
H55C H 0.2723 0.6822 0.0505 0.088 Uiso 1 1 calc R . .
C56 C 0.28528(18) 0.4991(6) -0.03277(15) 0.0474(11) Uani 1 1 d . . .
H56A H 0.2809 0.4043 -0.0549 0.071 Uiso 1 1 calc R . .
H56B H 0.3172 0.4766 -0.0027 0.071 Uiso 1 1 calc R . .
H56C H 0.2984 0.5934 -0.0501 0.071 Uiso 1 1 calc R . .
S57 S 0.22734(6) 0.08712(15) -0.09655(5) 0.0552(3) Uani 1 1 d . . .
O58 O 0.28630(13) 0.0246(5) -0.05896(14) 0.0781(11) Uani 1 1 d . . .
C59 C 0.2006(2) -0.0773(5) -0.14007(15) 0.0499(11) Uani 1 1 d . . .
H59A H 0.2308 -0.0918 -0.1623 0.075 Uiso 1 1 calc R . .
H59B H 0.1588 -0.0506 -0.1599 0.075 Uiso 1 1 calc R . .
H59C H 0.1979 -0.1780 -0.1215 0.075 Uiso 1 1 calc R . .
C60 C 0.16199(19) 0.0770(6) -0.06393(17) 0.0560(13) Uani 1 1 d . . .
H60A H 0.1675 0.1600 -0.0377 0.084 Uiso 1 1 calc R . .
H60B H 0.1609 -0.0308 -0.0489 0.084 Uiso 1 1 calc R . .
H60C H 0.1221 0.0962 -0.0875 0.084 Uiso 1 1 calc 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
C11 C1 C2 121.7(3) . . ?
C11 C1 C6 120.8(3) . . ?
C2 C1 C6 117.4(3) . . ?
O7 C2 C1 124.6(3) . . ?
O7 C2 C3 115.8(3) . . ?
C1 C2 C3 119.7(3) . . ?
O8 C3 C4 125.4(3) . . ?
O8 C3 C2 115.6(3) . . ?
C4 C3 C2 118.6(3) . . ?
C30 C4 C3 121.6(3) . . ?
C30 C4 C5 120.9(3) . . ?
C3 C4 C5 117.5(3) . . ?
O9 C5 C4 125.0(3) . . ?
O9 C5 C6 115.9(3) . . ?
C4 C5 C6 118.9(3) . . ?
O10 C6 C1 124.4(3) . . ?
O10 C6 C5 116.1(3) . . ?
C1 C6 C5 119.5(3) . . ?
C1 C11 C21 121.1(3) . . ?
C1 C11 C12 120.7(3) . . ?
C21 C11 C12 118.2(3) . . ?
C13 C12 C17 116.3(3) . . ?
C13 C12 C11 121.4(3) . . ?
C17 C12 C11 122.3(3) . . ?
C14 C13 C12 122.5(3) . . ?
C13 C14 C15 121.3(3) . . ?
N18 C15 C16 121.3(3) . . ?
N18 C15 C14 121.9(3) . . ?
C16 C15 C14 116.8(3) . . ?
C17 C16 C15 120.8(3) . . ?
C16 C17 C12 122.3(3) . . ?
C15 N18 C20 121.3(3) . . ?
C15 N18 C19 120.8(3) . . ?
C20 N18 C19 117.8(3) . . ?
C22 C21 C26 115.2(3) . . ?
C22 C21 C11 121.6(3) . . ?
C26 C21 C11 123.2(3) . . ?
C23 C22 C21 122.3(3) . . ?
C22 C23 C24 121.5(3) . . ?
N27 C24 C23 121.3(3) . . ?
N27 C24 C25 121.7(3) . . ?
C23 C24 C25 117.1(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 123.7(3) . . ?
C24 N27 C28 120.3(3) . . ?
C24 N27 C29 123.3(3) . . ?
C28 N27 C29 116.1(3) . . ?
C4 C30 C31 122.4(3) . . ?
C4 C30 C40 120.5(3) . . ?
C31 C30 C40 117.0(3) . . ?
C36 C31 C32 115.5(3) . . ?
C36 C31 C30 122.2(3) . . ?
C32 C31 C30 122.3(3) . . ?
C33 C32 C31 123.1(3) . . ?
C32 C33 C34 120.1(3) . . ?
N37 C34 C35 122.3(3) . . ?
N37 C34 C33 120.3(3) . . ?
C35 C34 C33 117.3(3) . . ?
C36 C35 C34 121.1(3) . . ?
C35 C36 C31 122.7(3) . . ?
C34 N37 C38 121.9(3) . . ?
C34 N37 C39 120.6(3) . . ?
C38 N37 C39 117.5(3) . . ?
C45 C40 C41 116.4(3) . . ?
C45 C40 C30 121.9(3) . . ?
C41 C40 C30 121.7(3) . . ?
C42 C41 C40 122.1(3) . . ?
C41 C42 C43 121.5(3) . . ?
N46 C43 C44 121.2(3) . . ?
N46 C43 C42 122.4(3) . . ?
C44 C43 C42 116.4(3) . . ?
C45 C44 C43 120.9(3) . . ?
C44 C45 C40 122.6(3) . . ?
C43 N46 C48 121.4(3) . . ?
C43 N46 C47 120.6(3) . . ?
C48 N46 C47 118.0(3) . . ?
O50 S49 C51 107.1(2) . . ?
O50 S49 C52 105.8(2) . . ?
C51 S49 C52 97.5(2) . . ?
O54 S53 C56 106.66(19) . . ?
O54 S53 C55 108.0(2) . . ?
C56 S53 C55 95.4(2) . . ?
O58 S57 C60 105.8(2) . . ?
O58 S57 C59 107.4(2) . . ?
C60 S57 C59 96.4(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
C1 C11 1.440(4) . ?
C1 C2 1.455(4) . ?
C1 C6 1.459(4) . ?
C2 O7 1.240(4) . ?
C2 C3 1.559(4) . ?
C3 O8 1.237(4) . ?
C3 C4 1.464(4) . ?
C4 C30 1.429(4) . ?
C4 C5 1.477(4) . ?
C5 O9 1.231(4) . ?
C5 C6 1.545(5) . ?
C6 O10 1.234(4) . ?
C11 C21 1.453(4) . ?
C11 C12 1.464(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.422(4) . ?
C13 C14 1.363(4) . ?
C14 C15 1.437(5) . ?
C15 N18 1.357(4) . ?
C15 C16 1.426(4) . ?
C16 C17 1.383(4) . ?
N18 C20 1.462(4) . ?
N18 C19 1.466(4) . ?
C21 C22 1.421(4) . ?
C21 C26 1.422(4) . ?
C22 C23 1.373(4) . ?
C23 C24 1.416(5) . ?
C24 N27 1.364(4) . ?
C24 C25 1.436(4) . ?
C25 C26 1.364(4) . ?
N27 C28 1.476(4) . ?
N27 C29 1.484(4) . ?
C30 C31 1.458(4) . ?
C30 C40 1.475(4) . ?
C31 C36 1.412(4) . ?
C31 C32 1.419(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.428(4) . ?
C34 N37 1.371(4) . ?
C34 C35 1.416(5) . ?
C35 C36 1.378(4) . ?
N37 C38 1.447(5) . ?
N37 C39 1.479(5) . ?
C40 C45 1.404(4) . ?
C40 C41 1.427(4) . ?
C41 C42 1.367(4) . ?
C42 C43 1.434(5) . ?
C43 N46 1.353(4) . ?
C43 C44 1.431(4) . ?
C44 C45 1.383(4) . ?
N46 C48 1.466(4) . ?
N46 C47 1.468(4) . ?
S49 O50 1.527(3) . ?
S49 C51 1.769(4) . ?
S49 C52 1.774(4) . ?
S53 O54 1.505(3) . ?
S53 C56 1.776(4) . ?
S53 C55 1.776(5) . ?
S57 O58 1.524(3) . ?
S57 C60 1.773(4) . ?
S57 C59 1.781(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660738
2 PubChem 139127095
