#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/26/2202640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2202640
loop_
_publ_author_name
'Dong-Dong Lin'
'Yu Liu'
'Duan-Jun Xu'
_publ_section_title
;
 Tetrakis(benzimidazole-κN)(malonato-κ²O,O')cobalt(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m771
_journal_page_last               m773
_journal_paper_doi               10.1107/S1600536803018117
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C3 H2 O4) (C7 H6 N2)4]'
_chemical_formula_moiety         'C31 H26 Co N8 O4'
_chemical_formula_sum            'C31 H26 Co N8 O4'
_chemical_formula_weight         633.53
_chemical_name_systematic
;
Tetrakis(benzimidazole-\kN)(malonato-κ²O,O')cobalt(II)
;
_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                 109.444(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2068(12)
_cell_length_b                   25.0492(16)
_cell_length_c                   13.8555(13)
_cell_measurement_reflns_used    18608
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3013.2(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20267
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        stable
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0381P)²+1.1717P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                4289
_reflns_number_total             5357
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6052.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202640
_cod_database_fobs_code          2202640
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.43452(3) 0.145631(13) 0.41332(2) 0.02684(10) Uani d . 1 . . Co
O1 0.33190(19) 0.10648(7) 0.50578(13) 0.0372(4) Uani d . 1 . . O
O2 0.1777(2) 0.09822(8) 0.59632(16) 0.0515(5) Uani d . 1 . . O
O3 0.37999(19) 0.21523(7) 0.47396(13) 0.0378(4) Uani d . 1 . . O
O4 0.2632(2) 0.26317(7) 0.56000(14) 0.0432(5) Uani d . 1 . . O
N11 0.8971(2) 0.12291(10) 0.60727(18) 0.0476(6) Uani d . 1 . . N
H11 0.9894 0.1140 0.6121 0.057 Uiso calc R 1 . . H
N13 0.6481(2) 0.14071(9) 0.53555(16) 0.0376(5) Uani d . 1 . . N
N21 0.6475(3) 0.22281(10) 0.21847(17) 0.0483(6) Uani d . 1 . . N
H21 0.6642 0.2250 0.1611 0.058 Uiso calc R 1 . . H
N23 0.5536(2) 0.19254(9) 0.33624(15) 0.0358(5) Uani d . 1 . . N
N31 0.5808(3) -0.01106(10) 0.3742(2) 0.0653(8) Uani d . 1 . . N
H31 0.6295 -0.0391 0.4038 0.078 Uiso calc R 1 . . H
N33 0.4830(2) 0.07062(8) 0.35698(16) 0.0377(5) Uani d . 1 . . N
N41 0.0224(3) 0.18216(10) 0.17191(18) 0.0500(6) Uani d . 1 . . N
H41 -0.0315 0.2046 0.1273 0.060 Uiso calc R 1 . . H
N43 0.2224(2) 0.14783(9) 0.29398(16) 0.0385(5) Uani d . 1 . . N
C1 0.2260(3) 0.12385(10) 0.53656(19) 0.0334(6) Uani d . 1 . . C
C2 0.1554(3) 0.17827(10) 0.5000(2) 0.0364(6) Uani d . 1 . . C
H2A 0.0919 0.1756 0.4286 0.044 Uiso calc R 1 . . H
H2B 0.0890 0.1882 0.5387 0.044 Uiso calc R 1 . . H
C3 0.2747(3) 0.22196(10) 0.51143(18) 0.0314(6) Uani d . 1 . . C
C12 0.7767(3) 0.12673(11) 0.5212(2) 0.0410(6) Uani d . 1 . . C
H12 0.7833 0.1201 0.4568 0.049 Uiso calc R 1 . . H
C14 0.6039(3) 0.16449(12) 0.7018(2) 0.0438(7) Uani d . 1 . . C
H14 0.4996 0.1723 0.6730 0.053 Uiso calc R 1 . . H
C15 0.6787(4) 0.16920(14) 0.8055(2) 0.0547(8) Uani d . 1 . . C
H15 0.6239 0.1808 0.8471 0.066 Uiso calc R 1 . . H
C16 0.8334(4) 0.15712(16) 0.8495(2) 0.0673(10) Uani d . 1 . . C
H16 0.8800 0.1607 0.9199 0.081 Uiso calc R 1 . . H
C17 0.9195(4) 0.14003(15) 0.7915(2) 0.0640(9) Uani d . 1 . . C
H17 1.0233 0.1315 0.8211 0.077 Uiso calc R 1 . . H
C18 0.8454(3) 0.13607(11) 0.6872(2) 0.0426(7) Uani d . 1 . . C
C19 0.6891(3) 0.14767(11) 0.64135(19) 0.0356(6) Uani d . 1 . . C
C22 0.5631(3) 0.18557(11) 0.2449(2) 0.0408(6) Uani d . 1 . . C
H22 0.5157 0.1574 0.2023 0.049 Uiso calc R 1 . . H
C24 0.6794(3) 0.26330(12) 0.4683(2) 0.0458(7) Uani d . 1 . . C
H24 0.6415 0.2512 0.5188 0.055 Uiso calc R 1 . . H
C25 0.7733(4) 0.30748(13) 0.4837(2) 0.0592(9) Uani d . 1 . . C
H25 0.7990 0.3254 0.5460 0.071 Uiso calc R 1 . . H
C26 0.8308(4) 0.32622(15) 0.4090(3) 0.0660(10) Uani d . 1 . . C
H26 0.8947 0.3560 0.4228 0.079 Uiso calc R 1 . . H
C27 0.7956(4) 0.30180(14) 0.3159(3) 0.0603(9) Uani d . 1 . . C
H27 0.8322 0.3146 0.2653 0.072 Uiso calc R 1 . . H
C28 0.7020(3) 0.25676(12) 0.3006(2) 0.0421(7) Uani d . 1 . . C
C29 0.6433(3) 0.23761(11) 0.37456(19) 0.0360(6) Uani d . 1 . . C
C32 0.5630(3) 0.03383(11) 0.4197(2) 0.0489(7) Uani d . 1 . . C
H32 0.6037 0.0388 0.4901 0.059 Uiso calc R 1 . . H
C34 0.3557(4) 0.06445(13) 0.1634(2) 0.0539(8) Uani d . 1 . . C
H34 0.3105 0.0981 0.1540 0.065 Uiso calc R 1 . . H
C35 0.3374(5) 0.03078(15) 0.0822(3) 0.0774(11) Uani d . 1 . . C
H35 0.2781 0.0418 0.0169 0.093 Uiso calc R 1 . . H
C36 0.4058(6) -0.01994(16) 0.0953(3) 0.0916(14) Uani d . 1 . . C
H36 0.3933 -0.0414 0.0383 0.110 Uiso calc R 1 . . H
C37 0.4901(5) -0.03839(15) 0.1896(3) 0.0814(12) Uani d . 1 . . C
H37 0.5341 -0.0722 0.1986 0.098 Uiso calc R 1 . . H
C38 0.5074(4) -0.00444(11) 0.2717(2) 0.0532(8) Uani d . 1 . . C
C39 0.4440(3) 0.04673(11) 0.2604(2) 0.0413(6) Uani d . 1 . . C
C42 0.1678(3) 0.18911(11) 0.2344(2) 0.0406(6) Uani d . 1 . . C
H42 0.2243 0.2200 0.2354 0.049 Uiso calc R 1 . . H
C44 0.0902(4) 0.06027(13) 0.3074(3) 0.0604(9) Uani d . 1 . . C
H47 0.1737 0.0448 0.3572 0.072 Uiso calc R 1 . . H
C45 -0.0487(4) 0.03403(15) 0.2691(3) 0.0791(11) Uani d . 1 . . C
H46 -0.0600 0.0006 0.2947 0.095 Uiso calc R 1 . . H
C46 -0.1734(4) 0.05690(18) 0.1920(3) 0.0827(12) Uani d . 1 . . C
H45 -0.2654 0.0380 0.1675 0.099 Uiso calc R 1 . . H
C47 -0.1639(4) 0.10582(16) 0.1521(3) 0.0677(10) Uani d . 1 . . C
H44 -0.2465 0.1206 0.1005 0.081 Uiso calc R 1 . . H
C48 -0.0247(3) 0.13259(12) 0.1923(2) 0.0463(7) Uani d . 1 . . C
C49 0.1008(3) 0.11084(11) 0.2688(2) 0.0429(7) Uani d . 1 . . C
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'
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'
Co Co 0.3494 0.9721 '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
O3 Co O1 85.73(7) ?
O3 Co N43 90.56(8) ?
O1 Co N43 90.19(8) ?
O3 Co N23 88.49(8) ?
O1 Co N23 172.16(8) ?
N43 Co N23 95.17(8) ?
O3 Co N13 90.60(8) ?
O1 Co N13 88.36(7) ?
N43 Co N13 178.07(9) ?
N23 Co N13 86.40(8) ?
O3 Co N33 175.92(8) ?
O1 Co N33 90.19(7) ?
N43 Co N33 89.32(8) ?
N23 Co N33 95.59(8) ?
N13 Co N33 89.41(8) ?
C1 O1 Co 127.34(17) ?
C3 O3 Co 127.39(17) ?
C12 N11 C18 107.1(2) ?
C12 N11 H11 126.5 ?
C18 N11 H11 126.5 ?
C12 N13 C19 104.5(2) ?
C12 N13 Co 122.45(19) y
C19 N13 Co 133.02(17) y
C22 N21 C28 106.8(2) ?
C22 N21 H21 126.6 ?
C28 N21 H21 126.6 ?
C22 N23 C29 104.7(2) ?
C22 N23 Co 128.66(19) y
C29 N23 Co 126.61(16) y
C32 N31 C38 107.2(2) ?
C32 N31 H31 126.4 ?
C38 N31 H31 126.4 ?
C32 N33 C39 104.0(2) ?
C32 N33 Co 120.99(19) y
C39 N33 Co 134.97(17) y
C42 N41 C48 107.4(2) ?
C42 N41 H41 126.3 ?
C48 N41 H41 126.3 ?
C42 N43 C49 104.8(2) ?
C42 N43 Co 125.23(18) y
C49 N43 Co 129.37(18) y
O2 C1 O1 122.3(2) ?
O2 C1 C2 118.4(2) ?
O1 C1 C2 119.2(2) ?
C3 C2 C1 113.3(2) ?
C3 C2 H2A 108.9 ?
C1 C2 H2A 108.9 ?
C3 C2 H2B 108.9 ?
C1 C2 H2B 108.9 ?
H2A C2 H2B 107.7 ?
O3 C3 O4 123.2(2) ?
O3 C3 C2 119.4(2) ?
O4 C3 C2 117.4(2) ?
N13 C12 N11 114.1(3) ?
N13 C12 H12 123.0 ?
N11 C12 H12 123.0 ?
C15 C14 C19 117.9(3) ?
C15 C14 H14 121.0 ?
C19 C14 H14 121.0 ?
C14 C15 C16 121.7(3) ?
C14 C15 H15 119.2 ?
C16 C15 H15 119.2 ?
C17 C16 C15 121.4(3) ?
C17 C16 H16 119.3 ?
C15 C16 H16 119.3 ?
C16 C17 C18 117.0(3) ?
C16 C17 H17 121.5 ?
C18 C17 H17 121.5 ?
C17 C18 N11 132.3(3) ?
C17 C18 C19 122.5(3) ?
N11 C18 C19 105.2(2) ?
C14 C19 N13 131.3(2) ?
C14 C19 C18 119.5(2) ?
N13 C19 C18 109.2(2) ?
N23 C22 N21 113.7(2) ?
N23 C22 H22 123.1 ?
N21 C22 H22 123.1 ?
C25 C24 C29 117.4(3) ?
C25 C24 H24 121.3 ?
C29 C24 H24 121.3 ?
C24 C25 C26 122.1(3) ?
C24 C25 H25 119.0 ?
C26 C25 H25 119.0 ?
C27 C26 C25 121.5(3) ?
C27 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C26 C27 C28 116.5(3) ?
C26 C27 H27 121.7 ?
C28 C27 H27 121.7 ?
N21 C28 C29 105.8(2) ?
N21 C28 C27 131.6(3) ?
C29 C28 C27 122.6(3) ?
C24 C29 C28 119.9(2) ?
C24 C29 N23 131.2(2) ?
C28 C29 N23 108.9(2) ?
N33 C32 N31 114.3(3) ?
N33 C32 H32 122.8 ?
N31 C32 H32 122.8 ?
C35 C34 C39 118.0(3) ?
C35 C34 H34 121.0 ?
C39 C34 H34 121.0 ?
C34 C35 C36 121.6(3) ?
C34 C35 H35 119.2 ?
C36 C35 H35 119.2 ?
C37 C36 C35 121.4(3) ?
C37 C36 H36 119.3 ?
C35 C36 H36 119.3 ?
C36 C37 C38 116.9(3) ?
C36 C37 H37 121.5 ?
C38 C37 H37 121.5 ?
N31 C38 C37 131.4(3) ?
N31 C38 C39 105.8(3) ?
C37 C38 C39 122.8(3) ?
C34 C39 C38 119.3(3) ?
C34 C39 N33 132.0(3) ?
C38 C39 N33 108.7(2) ?
N43 C42 N41 113.2(3) ?
N43 C42 H42 123.4 ?
N41 C42 H42 123.4 ?
C45 C44 C49 117.5(3) ?
C45 C44 H47 121.3 ?
C49 C44 H47 121.3 ?
C44 C45 C46 121.2(4) ?
C44 C45 H46 119.4 ?
C46 C45 H46 119.4 ?
C47 C46 C45 122.0(3) ?
C47 C46 H45 119.0 ?
C45 C46 H45 119.0 ?
C46 C47 C48 116.6(3) ?
C46 C47 H44 121.7 ?
C48 C47 H44 121.7 ?
N41 C48 C47 131.7(3) ?
N41 C48 C49 105.7(2) ?
C47 C48 C49 122.5(3) ?
C44 C49 C48 120.1(3) ?
C44 C49 N43 131.1(3) ?
C48 C49 N43 108.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co O3 . 2.0684(18) y
Co O1 . 2.0741(17) y
Co N43 . 2.098(2) y
Co N23 . 2.122(2) y
Co N13 . 2.129(2) y
Co N33 . 2.138(2) y
O1 C1 . 1.264(3) ?
O2 C1 . 1.242(3) ?
O3 C3 . 1.254(3) ?
O4 C3 . 1.256(3) ?
N11 C12 . 1.334(3) ?
N11 C18 . 1.383(4) ?
N11 H11 . 0.86 ?
N13 C12 . 1.311(3) ?
N13 C19 . 1.398(3) ?
N21 C22 . 1.341(3) ?
N21 C28 . 1.375(3) ?
N21 H21 . 0.86 ?
N23 C22 . 1.309(3) ?
N23 C29 . 1.396(3) ?
N31 C32 . 1.325(4) ?
N31 C38 . 1.365(4) ?
N31 H31 . 0.86 ?
N33 C32 . 1.312(3) ?
N33 C39 . 1.399(3) ?
N41 C42 . 1.342(3) ?
N41 C48 . 1.375(4) ?
N41 H41 . 0.86 ?
N43 C42 . 1.314(3) ?
N43 C49 . 1.405(3) ?
C1 C2 . 1.523(3) ?
C2 C3 . 1.521(3) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C12 H12 . 0.93 ?
C14 C15 . 1.376(4) ?
C14 C19 . 1.390(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.383(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.371(5) ?
C16 H16 . 0.93 ?
C17 C18 . 1.381(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.397(3) ?
C22 H22 . 0.93 ?
C24 C25 . 1.376(4) ?
C24 C29 . 1.387(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.392(4) ?
C25 H25 . 0.93 ?
C26 C27 . 1.366(4) ?
C26 H26 . 0.93 ?
C27 C28 . 1.392(4) ?
C27 H27 . 0.93 ?
C28 C29 . 1.393(4) ?
C32 H32 . 0.93 ?
C34 C35 . 1.371(4) ?
C34 C39 . 1.391(4) ?
C34 H34 . 0.93 ?
C35 C36 . 1.403(5) ?
C35 H35 . 0.93 ?
C36 C37 . 1.359(5) ?
C36 H36 . 0.93 ?
C37 C38 . 1.386(4) ?
C37 H37 . 0.93 ?
C38 C39 . 1.396(4) ?
C42 H42 . 0.93 ?
C44 C45 . 1.377(4) ?
C44 C49 . 1.391(4) ?
C44 H47 . 0.93 ?
C45 C46 . 1.404(5) ?
C45 H46 . 0.93 ?
C46 C47 . 1.359(5) ?
C46 H45 . 0.93 ?
C47 C48 . 1.389(4) ?
C47 H44 . 0.93 ?
C48 C49 . 1.392(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N11 H11 O2 1_655 0.86 1.86 2.709(3) 169 y
N21 H21 O4 4_665 0.86 1.93 2.764(3) 162 y
N31 H31 O1 3_656 0.86 2.06 2.870(3) 156 y
N31 H31 O2 3_656 0.86 2.31 3.045(3) 143 y
N41 H41 O4 4_565 0.86 1.98 2.741(3) 147 y
