#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210623.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_2210623
loop_
_publ_author_name
'Liang Wang'
'Guang-Bo Che'
'Chun-Bo Liu'
_publ_section_title
catena-Poly[[(2-phenyl-1H-1,3,7,8,-tetraazacyclopenta[l]phenanthrene)manganese(II)]-μ-succinato]
_journal_coeditor_code           HB2131
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2406
_journal_page_last               m2408
_journal_paper_doi               10.1107/S1600536806034453
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C4 H4 O4) (C19 H12 N4)]'
_chemical_formula_moiety         'C23 H14 Mn N4 O4'
_chemical_formula_sum            'C23 H14 Mn N4 O4'
_chemical_formula_weight         465.32
_chemical_name_systematic
;
catena-poly[[(2-phenyl-1H-1,3,7,8,-
tetraazacyclopenta[l]phenanthrene)manganese(II)]-μ-succinato]
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.920(3)
_cell_length_b                   9.879(2)
_cell_length_c                   28.548(6)
_cell_measurement_reflns_used    19650
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     3925.8(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36189
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0446
_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)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2470
_reflns_number_total             4487
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2131.cif
_cod_data_source_block           I
_cod_original_cell_volume        3925.9(14)
_cod_database_code               2210623
_cod_database_fobs_code          2210623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_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
C C1 0.87324(19) 0.5288(3) 0.69951(9) 0.0444(7) Uani d . 1
H H1 0.8724 0.6073 0.6815 0.053 Uiso calc R 1
C C2 0.8750(2) 0.5416(3) 0.74805(9) 0.0496(7) Uani d . 1
H H2 0.8758 0.6267 0.7619 0.060 Uiso calc R 1
C C3 0.87549(19) 0.4282(3) 0.77486(9) 0.0429(7) Uani d . 1
H H3 0.8767 0.4350 0.8073 0.051 Uiso calc R 1
C C4 0.87428(18) 0.3012(3) 0.75331(8) 0.0353(6) Uani d . 1
C C5 0.87347(18) 0.2969(3) 0.70369(8) 0.0343(6) Uani d . 1
C C6 0.87325(17) 0.1693(3) 0.67876(8) 0.0343(6) Uani d . 1
C C7 0.8725(2) 0.0613(3) 0.60736(9) 0.0509(8) Uani d . 1
H H7 0.8719 0.0655 0.5748 0.061 Uiso calc R 1
C C8 0.8740(2) -0.0663(3) 0.62881(10) 0.0580(8) Uani d . 1
H H8 0.8746 -0.1448 0.6108 0.070 Uiso calc R 1
C C9 0.8748(2) -0.0735(3) 0.67639(10) 0.0528(8) Uani d . 1
H H9 0.8758 -0.1572 0.6912 0.063 Uiso calc R 1
C C10 0.87398(19) 0.0453(3) 0.70283(9) 0.0393(6) Uani d . 1
C C11 0.87428(19) 0.0509(3) 0.75281(9) 0.0404(6) Uani d . 1
C C12 0.87438(18) 0.1728(3) 0.77617(8) 0.0386(6) Uani d . 1
C C13 0.8748(2) 0.0021(3) 0.82519(9) 0.0450(7) Uani d . 1
C C14 0.8783(2) -0.0722(3) 0.86938(10) 0.0519(8) Uani d . 1
C C15 0.8869(3) -0.2083(4) 0.86953(12) 0.0841(12) Uani d . 1
H H15 0.8871 -0.2546 0.8412 0.101 Uiso calc R 1
C C16 0.8953(3) -0.2807(5) 0.91090(15) 0.0978(15) Uani d . 1
H H16 0.9015 -0.3744 0.9099 0.117 Uiso calc R 1
C C17 0.8946(3) -0.2163(6) 0.95252(15) 0.0915(16) Uani d . 1
H H17 0.9011 -0.2649 0.9802 0.110 Uiso calc R 1
C C18 0.8844(3) -0.0802(5) 0.95345(13) 0.0950(14) Uani d . 1
H H18 0.8832 -0.0352 0.9821 0.114 Uiso calc R 1
C C19 0.8757(3) -0.0069(5) 0.91230(11) 0.0797(12) Uani d . 1
H H19 0.8682 0.0866 0.9135 0.096 Uiso calc R 1
C C20 1.0717(2) 0.3486(3) 0.56921(9) 0.0452(7) Uani d . 1
C C21 1.14314(19) 0.3399(3) 0.52998(9) 0.0456(7) Uani d . 1
H H21 1.2059 0.3154 0.5372 0.055 Uiso calc R 1
C C22 1.12210(18) 0.3645(3) 0.48671(9) 0.0411(6) Uani d . 1
H H22 1.0585 0.3850 0.4797 0.049 Uiso calc R 1
C C23 1.1917(2) 0.3628(3) 0.44725(9) 0.0411(7) Uani d . 1
N N1 0.87177(15) 0.1751(2) 0.63111(7) 0.0401(5) Uani d . 1
N N2 0.87275(15) 0.4106(2) 0.67759(7) 0.0375(5) Uani d . 1
N N3 0.87459(15) 0.1398(2) 0.82301(7) 0.0434(6) Uani d . 1
H H3A 0.8746 0.1952 0.8463 0.052 Uiso calc R 1
N N4 0.87427(16) -0.0565(2) 0.78343(8) 0.0479(6) Uani d . 1
O O1 0.98593(14) 0.3705(2) 0.55735(6) 0.0600(6) Uani d . 1
O O2 1.09945(16) 0.3377(3) 0.60994(6) 0.0659(7) Uani d . 1
O O3 1.16425(15) 0.40996(19) 0.40803(6) 0.0470(5) Uani d . 1
O O4 1.27396(14) 0.3180(2) 0.45377(6) 0.0517(5) Uani d . 1
Mn Mn1 0.86972(3) 0.38117(4) 0.600105(12) 0.03829(14) Uani d . 1
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 C2 . . 123.4(3) ?
N2 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 119.1(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 119.5(2) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 117.9(2) ?
C3 C4 C12 . . 126.7(2) ?
C5 C4 C12 . . 115.5(2) ?
N2 C5 C4 . . 121.8(2) ?
N2 C5 C6 . . 117.0(2) ?
C4 C5 C6 . . 121.2(2) ?
N1 C6 C10 . . 121.7(2) ?
N1 C6 C5 . . 117.0(2) ?
C10 C6 C5 . . 121.3(2) ?
N1 C7 C8 . . 123.0(2) ?
N1 C7 H7 . . 118.5 ?
C8 C7 H7 . . 118.5 ?
C9 C8 C7 . . 118.9(3) ?
C9 C8 H8 . . 120.6 ?
C7 C8 H8 . . 120.6 ?
C8 C9 C10 . . 119.8(3) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C9 C10 C6 . . 118.0(2) ?
C9 C10 C11 . . 125.0(3) ?
C6 C10 C11 . . 117.0(2) ?
N4 C11 C12 . . 111.5(2) ?
N4 C11 C10 . . 127.2(3) ?
C12 C11 C10 . . 121.2(2) ?
C11 C12 N3 . . 105.3(2) ?
C11 C12 C4 . . 123.8(2) ?
N3 C12 C4 . . 130.9(2) ?
N4 C13 N3 . . 113.3(2) ?
N4 C13 C14 . . 123.9(3) ?
N3 C13 C14 . . 122.8(3) ?
C15 C14 C19 . . 117.6(3) ?
C15 C14 C13 . . 120.4(3) ?
C19 C14 C13 . . 122.0(3) ?
C14 C15 C16 . . 121.6(4) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C17 C16 C15 . . 120.5(5) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 119.2(4) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
C17 C18 C19 . . 120.8(4) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C14 C19 C18 . . 120.3(4) ?
C14 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
O2 C20 O1 . . 124.6(3) ?
O2 C20 C21 . . 119.5(3) ?
O1 C20 C21 . . 115.9(2) ?
C22 C21 C20 . . 123.5(3) ?
C22 C21 H21 . . 118.2 ?
C20 C21 H21 . . 118.2 ?
C21 C22 C23 . . 125.1(3) ?
C21 C22 H22 . . 117.5 ?
C23 C22 H22 . . 117.5 ?
O4 C23 O3 . . 122.7(2) ?
O4 C23 C22 . . 119.4(2) ?
O3 C23 C22 . . 117.9(3) ?
C7 N1 C6 . . 118.7(2) ?
C7 N1 Mn1 . . 125.42(18) ?
C6 N1 Mn1 . . 115.92(17) ?
C1 N2 C5 . . 118.3(2) ?
C1 N2 Mn1 . . 125.68(17) ?
C5 N2 Mn1 . . 116.06(17) ?
C13 N3 C12 . . 106.3(2) ?
C13 N3 H3A . . 126.9 ?
C12 N3 H3A . . 126.9 ?
C13 N4 C11 . . 103.6(2) ?
C20 O1 Mn1 . . 127.06(17) ?
C23 O3 Mn1 . 5_766 121.19(17) ?
C23 O4 Mn1 . 6_656 111.39(17) ?
O1 Mn1 O4 . 6_556 92.83(8) y
O1 Mn1 O3 . 5_766 99.30(8) y
O4 Mn1 O3 6_556 5_766 93.79(8) y
O1 Mn1 N1 . . 100.49(8) y
O4 Mn1 N1 6_556 . 91.56(8) y
O3 Mn1 N1 5_766 . 159.20(7) y
O1 Mn1 N2 . . 126.02(8) y
O4 Mn1 N2 6_556 . 140.02(8) y
O3 Mn1 N2 5_766 . 89.20(7) y
N1 Mn1 N2 . . 73.99(8) y
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
C1 N2 . 1.325(3) ?
C1 C2 . 1.392(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.357(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.398(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.417(3) ?
C4 C12 . 1.427(4) ?
C5 N2 . 1.348(3) ?
C5 C6 . 1.448(4) ?
C6 N1 . 1.362(3) ?
C6 C10 . 1.405(4) ?
C7 N1 . 1.313(4) ?
C7 C8 . 1.402(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.360(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.395(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.428(3) ?
C11 N4 . 1.375(3) ?
C11 C12 . 1.376(4) ?
C12 N3 . 1.376(3) ?
C13 N4 . 1.325(3) ?
C13 N3 . 1.362(4) ?
C13 C14 . 1.460(4) ?
C14 C15 . 1.350(5) ?
C14 C19 . 1.385(5) ?
C15 C16 . 1.386(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.348(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.353(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.385(5) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 O2 . 1.230(3) y
C20 O1 . 1.259(3) y
C20 C21 . 1.500(4) ?
C21 C22 . 1.292(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.486(3) ?
C22 H22 . 0.9300 ?
C23 O4 . 1.242(3) y
C23 O3 . 1.271(3) y
Mn1 O1 . 2.0292(18) y
Mn1 O4 6_556 2.1289(19) y
Mn1 O3 5_766 2.130(2) y
Mn1 N1 . 2.220(2) y
Mn1 N2 . 2.231(2) y
N3 H3A . 0.8600 ?
O3 Mn1 5_766 2.130(2) ?
O4 Mn1 6_656 2.1289(18) ?
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
N3 H3A O2 4_756 0.86 1.92 2.760(3) 166
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_site_symmetry_4
_geom_torsion
N2 C1 C2 C3 . -0.5(4)
C1 C2 C3 C4 . 0.0(4)
C2 C3 C4 C5 . 0.6(4)
C2 C3 C4 C12 . -179.8(3)
C3 C4 C5 N2 . -0.8(4)
C12 C4 C5 N2 . 179.6(2)
C3 C4 C5 C6 . 179.3(2)
C12 C4 C5 C6 . -0.3(4)
N2 C5 C6 N1 . -0.4(3)
C4 C5 C6 N1 . 179.5(2)
N2 C5 C6 C10 . 180.0(2)
C4 C5 C6 C10 . -0.1(4)
N1 C7 C8 C9 . 0.1(5)
C7 C8 C9 C10 . 0.0(5)
C8 C9 C10 C6 . -0.5(4)
C8 C9 C10 C11 . 179.8(3)
N1 C6 C10 C9 . 1.0(4)
C5 C6 C10 C9 . -179.3(3)
N1 C6 C10 C11 . -179.2(2)
C5 C6 C10 C11 . 0.4(4)
C9 C10 C11 N4 . -0.8(5)
C6 C10 C11 N4 . 179.5(3)
C9 C10 C11 C12 . 179.4(3)
C6 C10 C11 C12 . -0.3(4)
N4 C11 C12 N3 . 0.1(3)
C10 C11 C12 N3 . 180.0(2)
N4 C11 C12 C4 . -179.9(2)
C10 C11 C12 C4 . -0.1(4)
C3 C4 C12 C11 . -179.2(3)
C5 C4 C12 C11 . 0.4(4)
C3 C4 C12 N3 . 0.8(5)
C5 C4 C12 N3 . -179.6(2)
N4 C13 C14 C15 . 3.7(5)
N3 C13 C14 C15 . -174.1(3)
N4 C13 C14 C19 . -178.0(3)
N3 C13 C14 C19 . 4.1(5)
C19 C14 C15 C16 . -1.6(6)
C13 C14 C15 C16 . 176.7(3)
C14 C15 C16 C17 . 0.4(7)
C15 C16 C17 C18 . 0.8(7)
C16 C17 C18 C19 . -0.7(7)
C15 C14 C19 C18 . 1.8(6)
C13 C14 C19 C18 . -176.6(3)
C17 C18 C19 C14 . -0.6(7)
O2 C20 C21 C22 . -172.3(3)
O1 C20 C21 C22 . 6.0(4)
C20 C21 C22 C23 . 177.2(3)
C21 C22 C23 O4 . 9.9(4)
C21 C22 C23 O3 . -168.9(3)
C8 C7 N1 C6 . 0.4(4)
C8 C7 N1 Mn1 . 179.8(2)
C10 C6 N1 C7 . -1.0(4)
C5 C6 N1 C7 . 179.3(2)
C10 C6 N1 Mn1 . 179.55(19)
C5 C6 N1 Mn1 . -0.1(3)
C2 C1 N2 C5 . 0.4(4)
C2 C1 N2 Mn1 . 179.9(2)
C4 C5 N2 C1 . 0.3(4)
C6 C5 N2 C1 . -179.8(2)
C4 C5 N2 Mn1 . -179.27(18)
C6 C5 N2 Mn1 . 0.6(3)
N4 C13 N3 C12 . -0.3(3)
C14 C13 N3 C12 . 177.8(3)
C11 C12 N3 C13 . 0.1(3)
C4 C12 N3 C13 . -179.9(3)
N3 C13 N4 C11 . 0.3(3)
C14 C13 N4 C11 . -177.8(3)
C12 C11 N4 C13 . -0.2(3)
C10 C11 N4 C13 . 179.9(3)
O2 C20 O1 Mn1 . -4.5(5)
C21 C20 O1 Mn1 . 177.35(19)
O4 C23 O3 Mn1 5_766 -113.5(3)
C22 C23 O3 Mn1 5_766 65.3(3)
O3 C23 O4 Mn1 6_656 16.3(3)
C22 C23 O4 Mn1 6_656 -162.49(19)
C20 O1 Mn1 O4 6_556 -152.6(3)
C20 O1 Mn1 O3 5_766 113.1(3)
C20 O1 Mn1 N1 . -60.5(3)
C20 O1 Mn1 N2 . 17.3(3)
C7 N1 Mn1 O1 . -54.4(2)
C6 N1 Mn1 O1 . 124.99(17)
C7 N1 Mn1 O4 6_556 38.8(2)
C6 N1 Mn1 O4 6_556 -141.84(18)
C7 N1 Mn1 O3 5_766 143.7(2)
C6 N1 Mn1 O3 5_766 -36.9(3)
C7 N1 Mn1 N2 . -179.1(2)
C6 N1 Mn1 N2 . 0.31(17)
C1 N2 Mn1 O1 . 88.5(2)
C5 N2 Mn1 O1 . -92.0(2)
C1 N2 Mn1 O4 6_556 -107.4(2)
C5 N2 Mn1 O4 6_556 72.1(2)
C1 N2 Mn1 O3 5_766 -12.4(2)
C5 N2 Mn1 O3 5_766 167.09(19)
C1 N2 Mn1 N1 . 180.0(2)
C5 N2 Mn1 N1 . -0.51(18)
