#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/06/2230631.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_2230631
loop_
_publ_author_name
'Liu, Wei'
'Zhang, Gang'
_publ_section_title
;
 catena-Poly[[[aqua(di-2-pyridylamine-κ²N²,N^2'^)manganese(II)]-μ-5-ferrocenylbenzene-1,3-dicarboxylato-κ³O¹,O^1'^:O³]
 methanol monosolvate monohydrate]
;
_journal_coeditor_code           FJ2428
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m989
_journal_page_last               m990
_journal_paper_doi               10.1107/S1600536811022781
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe Mn (C5 H5) (C13 H7 O4) (C10 H9 N3) (H2 O)], C H4 O, H2 O'
_chemical_formula_moiety         'C29 H29 Fe Mn N3 O7'
_chemical_formula_sum            'C29 H29 Fe Mn N3 O7'
_chemical_formula_weight         642.34
_chemical_name_systematic
;
catena-Poly[[[aqua(di-2-pyridylamine-
κ²N²,N^2'^)manganese(II)]-μ-
5-ferrocenylbenzene-1,3-dicarboxylato-
κ³O¹,O^1'^:O³] methanol monosolvate
monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CrystalClearVersion1.3
_cell_angle_alpha                93.03(3)
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                94.72(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4550(19)
_cell_length_b                   10.174(2)
_cell_length_c                   15.153(3)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.2
_cell_volume                     1427.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8342
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0380
_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)+(0.0422P)²+0.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4259
_reflns_number_total             5520
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2428.cif
_cod_data_source_block           I
_cod_original_cell_volume        1427.5(5)
_cod_database_code               2230631
_cod_database_fobs_code          2230631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 1.65507(4) -0.26160(4) 0.36749(3) 0.04720(13) Uani d . 1 1 . .
Mn Mn1 0.96915(4) 0.19655(4) 0.15479(3) 0.03679(12) Uani d . 1 1 . .
O O1 0.9617(2) -0.05825(18) 0.11693(13) 0.0529(5) Uani d . 1 1 . .
N N1 0.8703(2) 0.1942(2) 0.27946(14) 0.0463(5) Uani d . 1 1 . .
C C1 1.8357(6) -0.3356(8) 0.3390(3) 0.110(2) Uani d . 1 1 . .
H H1 1.899(5) -0.372(5) 0.375(3) 0.127(18) Uiso d . 1 1 . .
O O2 1.1190(2) 0.06247(17) 0.21790(14) 0.0554(5) Uani d . 1 1 . .
N N2 0.6291(3) 0.2135(2) 0.21420(16) 0.0491(6) Uani d . 1 1 . .
C C2 1.7141(7) -0.4008(5) 0.2832(3) 0.0996(15) Uani d . 1 1 . .
H H2 1.663(4) -0.485(4) 0.291(2) 0.077(12) Uiso d . 1 1 . .
O O3 1.1239(2) -0.63879(17) 0.22317(15) 0.0571(5) Uani d . 1 1 . .
N N3 0.7391(2) 0.1676(2) 0.08758(14) 0.0411(5) Uani d . 1 1 . .
C C3 1.6431(5) -0.3073(4) 0.2337(2) 0.0747(10) Uani d . 1 1 . .
H H3 1.060(4) 0.160(4) -0.011(3) 0.095(13) Uiso d . 1 1 . .
O O4 0.9379(2) -0.56199(18) 0.14381(14) 0.0557(5) Uani d . 1 1 . .
C C4 1.7244(5) -0.1831(5) 0.2583(3) 0.0858(12) Uani d . 1 1 . .
H H4 1.689(6) -0.104(6) 0.235(4) 0.18(3) Uiso d . 1 1 . .
O O5 1.0750(3) 0.2110(2) 0.04046(15) 0.0577(6) Uani d . 1 1 . .
C C5 1.8422(5) -0.2019(8) 0.3250(3) 0.1049(17) Uani d . 1 1 . .
H H5 1.106(3) 0.283(3) 0.034(2) 0.051(9) Uiso d . 1 1 . .
O O6 1.1854(4) 0.4444(3) 0.0007(2) 0.1308(14) Uani d D 1 1 . .
C C6 1.6383(4) -0.2896(4) 0.4971(2) 0.0688(10) Uani d . 1 1 . .
H H6 1.703(4) -0.339(4) 0.541(3) 0.098(12) Uiso d . 1 1 . .
H H6A 1.129(4) 0.476(4) -0.041(2) 0.117 Uiso d D 1 1 . .
O O7 1.3625(3) 0.2353(4) 0.2701(2) 0.0782(8) Uani d . 1 1 . .
C C7 1.6525(4) -0.1553(4) 0.4846(2) 0.0688(10) Uani d . 1 1 . .
H H7 1.726(4) -0.096(3) 0.516(2) 0.073(10) Uiso d . 1 1 . .
H H7A 1.320(4) 0.291(4) 0.255(3) 0.080(15) Uiso d . 1 1 . .
H H7B 1.304(6) 0.168(6) 0.248(4) 0.16(3) Uiso d . 1 1 . .
C C8 1.5133(4) -0.3473(4) 0.4380(2) 0.0621(8) Uani d . 1 1 . .
H H8 1.476(4) -0.435(4) 0.436(3) 0.102(14) Uiso d . 1 1 . .
C C9 1.5376(3) -0.1274(3) 0.4181(2) 0.0600(8) Uani d . 1 1 . .
H H9 1.521(4) -0.046(4) 0.394(2) 0.092(13) Uiso d . 1 1 . .
C C10 1.4492(3) -0.2464(3) 0.38753(18) 0.0456(6) Uani d . 1 1 . .
H H10 0.551(3) 0.225(3) 0.227(2) 0.061(10) Uiso d . 1 1 . .
C C11 1.3176(3) -0.2627(2) 0.31824(17) 0.0395(6) Uani d . 1 1 . .
H H11 1.553(4) -0.320(4) 0.193(3) 0.098(13) Uiso d . 1 1 . .
C C12 1.2505(3) -0.3877(2) 0.28748(17) 0.0403(6) Uani d . 1 1 . .
H H12 1.2916 -0.4633 0.3112 0.048 Uiso calc R 1 1 . .
C C13 1.1256(3) -0.4054(2) 0.22338(17) 0.0383(6) Uani d . 1 1 . .
H H13 1.927(6) -0.135(5) 0.358(3) 0.15(2) Uiso d . 1 1 . .
C C14 1.0659(3) -0.2948(2) 0.18762(17) 0.0372(5) Uani d . 1 1 . .
H H14 0.9805 -0.3055 0.1435 0.045 Uiso calc R 1 1 . .
C C15 1.2554(3) -0.1541(2) 0.28156(17) 0.0396(6) Uani d . 1 1 . .
H H15 1.2987 -0.0677 0.3014 0.048 Uiso calc R 1 1 . .
C C16 1.1309(3) -0.1694(2) 0.21635(17) 0.0377(6) Uani d . 1 1 . .
C C17 1.0656(3) -0.0489(2) 0.18024(19) 0.0426(6) Uani d . 1 1 . .
C C18 1.0570(3) -0.5430(2) 0.19399(19) 0.0435(6) Uani d . 1 1 . .
C C19 0.9681(3) 0.1930(4) 0.3560(2) 0.0725(10) Uani d . 1 1 . .
H H19 1.0651 0.1818 0.3508 0.087 Uiso calc R 1 1 . .
C C20 0.9361(4) 0.2066(5) 0.4390(2) 0.0949(14) Uani d . 1 1 . .
H H20 1.0086 0.2038 0.4907 0.114 Uiso calc R 1 1 . .
C C21 0.7960(4) 0.2246(5) 0.4475(2) 0.0861(12) Uani d . 1 1 . .
H H21 0.7708 0.2354 0.5053 0.103 Uiso calc R 1 1 . .
C C22 0.6945(3) 0.2267(3) 0.3727(2) 0.0633(9) Uani d . 1 1 . .
H H22 0.5973 0.2385 0.3772 0.076 Uiso calc R 1 1 . .
C C23 0.7362(3) 0.2111(3) 0.28820(17) 0.0422(6) Uani d . 1 1 . .
C C24 0.6225(3) 0.1900(2) 0.12293(18) 0.0412(6) Uani d . 1 1 . .
C C25 0.4855(3) 0.1898(3) 0.06901(19) 0.0500(7) Uani d . 1 1 . .
H H25 0.4042 0.2064 0.0955 0.060 Uiso calc R 1 1 . .
C C26 0.4707(3) 0.1657(3) -0.0214(2) 0.0588(8) Uani d . 1 1 . .
H H26 0.3792 0.1665 -0.0588 0.071 Uiso calc R 1 1 . .
C C27 0.5903(3) 0.1399(3) -0.0581(2) 0.0594(8) Uani d . 1 1 . .
H H27 0.5825 0.1213 -0.1210 0.071 Uiso calc R 1 1 . .
C C28 0.7196(3) 0.1417(3) -0.00215(19) 0.0522(7) Uani d . 1 1 . .
H H28 0.8013 0.1237 -0.0279 0.063 Uiso calc R 1 1 . .
C C29 1.3128(4) 0.5007(4) 0.0283(3) 0.1060(16) Uani d . 1 1 . .
H H29A 1.3073 0.5944 0.0449 0.159 Uiso calc R 1 1 . .
H H29B 1.3697 0.4930 -0.0197 0.159 Uiso calc R 1 1 . .
H H29C 1.3589 0.4579 0.0808 0.159 Uiso calc R 1 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'
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 Fe1 C1 . . 126.6(3) ?
C8 Fe1 C6 . . 40.93(13) ?
C1 Fe1 C6 . . 109.8(2) ?
C8 Fe1 C9 . . 68.16(15) ?
C1 Fe1 C9 . . 156.3(2) ?
C6 Fe1 C9 . . 67.87(16) ?
C8 Fe1 C2 . . 109.4(2) ?
C1 Fe1 C2 . . 40.3(2) ?
C6 Fe1 C2 . . 123.8(2) ?
C9 Fe1 C2 . . 160.71(19) ?
C8 Fe1 C7 . . 68.07(16) ?
C1 Fe1 C7 . . 122.37(18) ?
C6 Fe1 C7 . . 39.93(15) ?
C9 Fe1 C7 . . 40.53(13) ?
C2 Fe1 C7 . . 158.02(18) ?
C8 Fe1 C10 . . 41.07(12) ?
C1 Fe1 C10 . . 162.3(2) ?
C6 Fe1 C10 . . 69.14(13) ?
C9 Fe1 C10 . . 40.89(12) ?
C2 Fe1 C10 . . 124.6(2) ?
C7 Fe1 C10 . . 68.90(12) ?
C8 Fe1 C3 . . 121.96(17) ?
C1 Fe1 C3 . . 67.35(18) ?
C6 Fe1 C3 . . 158.14(18) ?
C9 Fe1 C3 . . 123.82(15) ?
C2 Fe1 C3 . . 39.88(17) ?
C7 Fe1 C3 . . 160.37(18) ?
C10 Fe1 C3 . . 106.68(15) ?
C8 Fe1 C5 . . 162.1(2) ?
C1 Fe1 C5 . . 39.8(2) ?
C6 Fe1 C5 . . 124.67(17) ?
C9 Fe1 C5 . . 120.6(2) ?
C2 Fe1 C5 . . 67.7(3) ?
C7 Fe1 C5 . . 107.52(19) ?
C10 Fe1 C5 . . 155.4(2) ?
C3 Fe1 C5 . . 68.09(18) ?
C8 Fe1 C4 . . 156.93(16) ?
C1 Fe1 C4 . . 66.7(2) ?
C6 Fe1 C4 . . 160.19(17) ?
C9 Fe1 C4 . . 107.04(19) ?
C2 Fe1 C4 . . 67.2(2) ?
C7 Fe1 C4 . . 123.89(19) ?
C10 Fe1 C4 . . 120.44(16) ?
C3 Fe1 C4 . . 40.59(16) ?
C5 Fe1 C4 . . 39.98(19) ?
O5 Mn1 O2 . . 92.67(9) ?
O5 Mn1 O3 . 1_565 88.03(9) ?
O2 Mn1 O3 . 1_565 87.14(7) ?
O5 Mn1 N3 . . 100.83(9) ?
O2 Mn1 N3 . . 132.97(8) ?
O3 Mn1 N3 1_565 . 137.62(7) ?
O5 Mn1 N1 . . 175.65(9) ?
O2 Mn1 N1 . . 87.16(8) ?
O3 Mn1 N1 1_565 . 87.62(8) ?
N3 Mn1 N1 . . 82.40(8) ?
O5 Mn1 O4 . 1_565 86.57(9) ?
O2 Mn1 O4 . 1_565 141.61(7) ?
O3 Mn1 O4 1_565 1_565 54.48(7) ?
N3 Mn1 O4 . 1_565 84.49(8) ?
N1 Mn1 O4 . 1_565 90.86(8) ?
C23 N1 C19 . . 117.0(2) ?
C23 N1 Mn1 . . 128.75(18) ?
C19 N1 Mn1 . . 113.56(18) ?
C5 C1 C2 . . 109.4(5) ?
C5 C1 Fe1 . . 70.8(3) ?
C2 C1 Fe1 . . 70.1(2) ?
C5 C1 H1 . . 125(3) ?
C2 C1 H1 . . 126(3) ?
Fe1 C1 H1 . . 127(3) ?
C17 O2 Mn1 . . 102.52(17) ?
C23 N2 C24 . . 134.0(2) ?
C23 N2 H10 . . 113(2) ?
C24 N2 H10 . . 113(2) ?
C3 C2 C1 . . 107.9(5) ?
C3 C2 Fe1 . . 70.3(2) ?
C1 C2 Fe1 . . 69.5(2) ?
C3 C2 H2 . . 120(2) ?
C1 C2 H2 . . 128(2) ?
Fe1 C2 H2 . . 108(2) ?
C18 O3 Mn1 . 1_545 98.82(16) ?
C24 N3 C28 . . 117.2(2) ?
C24 N3 Mn1 . . 127.89(17) ?
C28 N3 Mn1 . . 114.26(18) ?
C2 C3 C4 . . 107.4(4) ?
C2 C3 Fe1 . . 69.9(2) ?
C4 C3 Fe1 . . 70.4(2) ?
C2 C3 H11 . . 128(2) ?
C4 C3 H11 . . 124(2) ?
Fe1 C3 H11 . . 122(2) ?
C18 O4 Mn1 . 1_545 85.66(15) ?
C5 C4 C3 . . 108.1(5) ?
C5 C4 Fe1 . . 69.4(2) ?
C3 C4 Fe1 . . 69.0(2) ?
C5 C4 H4 . . 131(4) ?
C3 C4 H4 . . 121(4) ?
Fe1 C4 H4 . . 121(4) ?
Mn1 O5 H3 . . 129(2) ?
Mn1 O5 H5 . . 114(2) ?
H3 O5 H5 . . 112(3) ?
C1 C5 C4 . . 107.2(5) ?
C1 C5 Fe1 . . 69.4(3) ?
C4 C5 Fe1 . . 70.6(2) ?
C1 C5 H13 . . 122(3) ?
C4 C5 H13 . . 131(3) ?
Fe1 C5 H13 . . 128(3) ?
C29 O6 H6A . . 120(3) ?
C7 C6 C8 . . 108.1(3) ?
C7 C6 Fe1 . . 70.2(2) ?
C8 C6 Fe1 . . 69.33(18) ?
C7 C6 H6 . . 127(2) ?
C8 C6 H6 . . 125(2) ?
Fe1 C6 H6 . . 127(2) ?
H7A O7 H7B . . 102(4) ?
C6 C7 C9 . . 108.4(3) ?
C6 C7 Fe1 . . 69.9(2) ?
C9 C7 Fe1 . . 69.60(18) ?
C6 C7 H7 . . 125(2) ?
C9 C7 H7 . . 127(2) ?
Fe1 C7 H7 . . 126(2) ?
C6 C8 C10 . . 108.6(3) ?
C6 C8 Fe1 . . 69.74(19) ?
C10 C8 Fe1 . . 69.97(17) ?
C6 C8 H8 . . 125(2) ?
C10 C8 H8 . . 126(2) ?
Fe1 C8 H8 . . 130(3) ?
C7 C9 C10 . . 109.0(3) ?
C7 C9 Fe1 . . 69.88(19) ?
C10 C9 Fe1 . . 69.85(16) ?
C7 C9 H9 . . 128(2) ?
C10 C9 H9 . . 123(2) ?
Fe1 C9 H9 . . 124(2) ?
C9 C10 C8 . . 105.9(3) ?
C9 C10 C11 . . 127.3(3) ?
C8 C10 C11 . . 126.8(3) ?
C9 C10 Fe1 . . 69.25(17) ?
C8 C10 Fe1 . . 68.95(17) ?
C11 C10 Fe1 . . 126.56(18) ?
C15 C11 C12 . . 117.5(2) ?
C15 C11 C10 . . 121.4(2) ?
C12 C11 C10 . . 121.1(2) ?
C13 C12 C11 . . 122.1(2) ?
C13 C12 H12 . . 118.9 ?
C11 C12 H12 . . 118.9 ?
C12 C13 C14 . . 119.1(2) ?
C12 C13 C18 . . 119.5(2) ?
C14 C13 C18 . . 121.3(2) ?
C16 C14 C13 . . 120.1(2) ?
C16 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C11 C15 C16 . . 121.4(2) ?
C11 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C14 C16 C15 . . 119.8(2) ?
C14 C16 C17 . . 120.7(2) ?
C15 C16 C17 . . 119.5(2) ?
O1 C17 O2 . . 121.2(2) ?
O1 C17 C16 . . 121.4(2) ?
O2 C17 C16 . . 117.4(2) ?
O4 C18 O3 . . 121.0(2) ?
O4 C18 C13 . . 121.2(2) ?
O3 C18 C13 . . 117.8(2) ?
C20 C19 N1 . . 124.0(3) ?
C20 C19 H19 . . 118.0 ?
N1 C19 H19 . . 118.0 ?
C19 C20 C21 . . 118.6(3) ?
C19 C20 H20 . . 120.7 ?
C21 C20 H20 . . 120.7 ?
C22 C21 C20 . . 119.5(3) ?
C22 C21 H21 . . 120.3 ?
C20 C21 H21 . . 120.3 ?
C21 C22 C23 . . 118.6(3) ?
C21 C22 H22 . . 120.7 ?
C23 C22 H22 . . 120.7 ?
N1 C23 N2 . . 121.2(2) ?
N1 C23 C22 . . 122.3(2) ?
N2 C23 C22 . . 116.4(2) ?
N3 C24 N2 . . 122.1(2) ?
N3 C24 C25 . . 121.7(2) ?
N2 C24 C25 . . 116.2(2) ?
C26 C25 C24 . . 119.4(3) ?
C26 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
C25 C26 C27 . . 119.2(3) ?
C25 C26 H26 . . 120.4 ?
C27 C26 H26 . . 120.4 ?
C28 C27 C26 . . 118.4(3) ?
C28 C27 H27 . . 120.8 ?
C26 C27 H27 . . 120.8 ?
N3 C28 C27 . . 124.1(3) ?
N3 C28 H28 . . 117.9 ?
C27 C28 H28 . . 117.9 ?
O6 C29 H29A . . 109.5 ?
O6 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
O6 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
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
Fe1 C8 . 2.025(3) ?
Fe1 C1 . 2.025(4) ?
Fe1 C6 . 2.030(3) ?
Fe1 C9 . 2.030(3) ?
Fe1 C2 . 2.033(4) ?
Fe1 C7 . 2.034(3) ?
Fe1 C10 . 2.038(3) ?
Fe1 C3 . 2.038(3) ?
Fe1 C5 . 2.043(4) ?
Fe1 C4 . 2.057(4) ?
Mn1 O5 . 2.151(2) ?
Mn1 O2 . 2.184(2) ?
Mn1 O3 1_565 2.216(2) ?
Mn1 N3 . 2.226(2) ?
Mn1 N1 . 2.248(2) ?
Mn1 O4 1_565 2.5093(19) ?
O1 C17 . 1.243(3) ?
N1 C23 . 1.322(3) ?
N1 C19 . 1.353(4) ?
C1 C5 . 1.386(8) ?
C1 C2 . 1.398(7) ?
C1 H1 . 0.86(5) ?
O2 C17 . 1.265(3) ?
N2 C23 . 1.378(3) ?
N2 C24 . 1.381(3) ?
N2 H10 . 0.81(3) ?
C2 C3 . 1.388(6) ?
C2 H2 . 0.97(3) ?
O3 C18 . 1.263(3) ?
O3 Mn1 1_545 2.216(2) ?
N3 C24 . 1.337(3) ?
N3 C28 . 1.349(3) ?
C3 C4 . 1.420(6) ?
C3 H11 . 0.96(4) ?
O4 C18 . 1.239(3) ?
O4 Mn1 1_545 2.5093(19) ?
C4 C5 . 1.402(6) ?
C4 H4 . 0.96(6) ?
O5 H3 . 0.89(4) ?
O5 H5 . 0.78(3) ?
C5 H13 . 1.05(5) ?
O6 C29 . 1.281(4) ?
O6 H6A . 0.850(10) ?
C6 C7 . 1.388(5) ?
C6 C8 . 1.418(5) ?
C6 H6 . 1.00(4) ?
O7 H7A . 0.75(4) ?
O7 H7B . 0.86(6) ?
C7 C9 . 1.408(5) ?
C7 H7 . 0.92(3) ?
C8 C10 . 1.425(4) ?
C8 H8 . 0.93(4) ?
C9 C10 . 1.421(4) ?
C9 H9 . 0.94(4) ?
C10 C11 . 1.475(4) ?
C11 C15 . 1.391(3) ?
C11 C12 . 1.393(3) ?
C12 C13 . 1.386(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.393(3) ?
C13 C18 . 1.505(3) ?
C14 C16 . 1.384(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.392(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.504(3) ?
C19 C20 . 1.347(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.379(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.355(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.408(4) ?
C22 H22 . 0.9500 ?
C24 C25 . 1.407(4) ?
C25 C26 . 1.359(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.382(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.360(4) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
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
N2 H10 O7 1_455 0.81(3) 2.01(3) 2.816(4) 173(3)
O7 H7A O3 1_565 0.75(4) 2.03(4) 2.693(3) 148(4)
O5 H3 O1 2_755 0.89(4) 1.84(4) 2.731(3) 177(4)
O6 H6A O4 2_755 0.850(10) 1.863(17) 2.685(3) 162(4)
O5 H5 O6 . 0.78(3) 1.88(3) 2.655(4) 171(3)
O7 H7B O2 . 0.86(6) 1.94(6) 2.753(4) 156(5)
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Mn1 N1 C23 . . . . -151.6(2) ?
O3 Mn1 N1 C23 1_565 . . . 121.1(2) ?
N3 Mn1 N1 C23 . . . . -17.6(2) ?
O4 Mn1 N1 C23 1_565 . . . 66.7(2) ?
O2 Mn1 N1 C19 . . . . 38.1(2) ?
O3 Mn1 N1 C19 1_565 . . . -49.2(2) ?
N3 Mn1 N1 C19 . . . . 172.1(2) ?
O4 Mn1 N1 C19 1_565 . . . -103.6(2) ?
C8 Fe1 C1 C5 . . . . -163.7(3) ?
C6 Fe1 C1 C5 . . . . -120.8(3) ?
C9 Fe1 C1 C5 . . . . -40.9(6) ?
C2 Fe1 C1 C5 . . . . 120.0(5) ?
C7 Fe1 C1 C5 . . . . -78.3(4) ?
C10 Fe1 C1 C5 . . . . 155.9(5) ?
C3 Fe1 C1 C5 . . . . 82.5(3) ?
C4 Fe1 C1 C5 . . . . 38.2(3) ?
C8 Fe1 C1 C2 . . . . 76.4(4) ?
C6 Fe1 C1 C2 . . . . 119.2(3) ?
C9 Fe1 C1 C2 . . . . -160.9(4) ?
C7 Fe1 C1 C2 . . . . 161.8(3) ?
C10 Fe1 C1 C2 . . . . 35.9(8) ?
C3 Fe1 C1 C2 . . . . -37.5(3) ?
C5 Fe1 C1 C2 . . . . -120.0(5) ?
C4 Fe1 C1 C2 . . . . -81.7(4) ?
O5 Mn1 O2 C17 . . . . -83.68(17) ?
O3 Mn1 O2 C17 1_565 . . . -171.57(17) ?
N3 Mn1 O2 C17 . . . . 23.8(2) ?
N1 Mn1 O2 C17 . . . . 100.67(17) ?
O4 Mn1 O2 C17 1_565 . . . -171.54(15) ?
C5 C1 C2 C3 . . . . -0.1(5) ?
Fe1 C1 C2 C3 . . . . 60.0(3) ?
C5 C1 C2 Fe1 . . . . -60.1(3) ?
C8 Fe1 C2 C3 . . . . 116.9(3) ?
C1 Fe1 C2 C3 . . . . -118.8(5) ?
C6 Fe1 C2 C3 . . . . 160.2(3) ?
C9 Fe1 C2 C3 . . . . 37.7(8) ?
C7 Fe1 C2 C3 . . . . -163.7(4) ?
C10 Fe1 C2 C3 . . . . 73.6(4) ?
C5 Fe1 C2 C3 . . . . -82.0(3) ?
C4 Fe1 C2 C3 . . . . -38.6(3) ?
C8 Fe1 C2 C1 . . . . -124.2(4) ?
C6 Fe1 C2 C1 . . . . -80.9(4) ?
C9 Fe1 C2 C1 . . . . 156.5(6) ?
C7 Fe1 C2 C1 . . . . -44.8(8) ?
C10 Fe1 C2 C1 . . . . -167.5(4) ?
C3 Fe1 C2 C1 . . . . 118.8(5) ?
C5 Fe1 C2 C1 . . . . 36.8(3) ?
C4 Fe1 C2 C1 . . . . 80.3(4) ?
O5 Mn1 N3 C24 . . . . -158.7(2) ?
O2 Mn1 N3 C24 . . . . 97.2(2) ?
O3 Mn1 N3 C24 1_565 . . . -59.7(3) ?
N1 Mn1 N3 C24 . . . . 18.3(2) ?
O4 Mn1 N3 C24 1_565 . . . -73.3(2) ?
O5 Mn1 N3 C28 . . . . 11.4(2) ?
O2 Mn1 N3 C28 . . . . -92.6(2) ?
O3 Mn1 N3 C28 1_565 . . . 110.5(2) ?
N1 Mn1 N3 C28 . . . . -171.5(2) ?
O4 Mn1 N3 C28 1_565 . . . 96.87(19) ?
C1 C2 C3 C4 . . . . 1.1(5) ?
Fe1 C2 C3 C4 . . . . 60.7(3) ?
C1 C2 C3 Fe1 . . . . -59.6(3) ?
C8 Fe1 C3 C2 . . . . -82.2(4) ?
C1 Fe1 C3 C2 . . . . 37.9(4) ?
C6 Fe1 C3 C2 . . . . -49.0(6) ?
C9 Fe1 C3 C2 . . . . -165.9(3) ?
C7 Fe1 C3 C2 . . . . 161.7(5) ?
C10 Fe1 C3 C2 . . . . -124.5(3) ?
C5 Fe1 C3 C2 . . . . 81.1(4) ?
C4 Fe1 C3 C2 . . . . 117.9(5) ?
C8 Fe1 C3 C4 . . . . 159.8(3) ?
C1 Fe1 C3 C4 . . . . -80.1(4) ?
C6 Fe1 C3 C4 . . . . -167.0(4) ?
C9 Fe1 C3 C4 . . . . 76.1(3) ?
C2 Fe1 C3 C4 . . . . -117.9(5) ?
C7 Fe1 C3 C4 . . . . 43.8(6) ?
C10 Fe1 C3 C4 . . . . 117.6(3) ?
C5 Fe1 C3 C4 . . . . -36.9(3) ?
C2 C3 C4 C5 . . . . -1.8(5) ?
Fe1 C3 C4 C5 . . . . 58.6(3) ?
C2 C3 C4 Fe1 . . . . -60.4(3) ?
C8 Fe1 C4 C5 . . . . -168.3(5) ?
C1 Fe1 C4 C5 . . . . -38.1(3) ?
C6 Fe1 C4 C5 . . . . 45.7(7) ?
C9 Fe1 C4 C5 . . . . 117.6(4) ?
C2 Fe1 C4 C5 . . . . -82.0(4) ?
C7 Fe1 C4 C5 . . . . 76.3(4) ?
C10 Fe1 C4 C5 . . . . 160.1(3) ?
C3 Fe1 C4 C5 . . . . -120.0(5) ?
C8 Fe1 C4 C3 . . . . -48.4(6) ?
C1 Fe1 C4 C3 . . . . 81.9(3) ?
C6 Fe1 C4 C3 . . . . 165.7(4) ?
C9 Fe1 C4 C3 . . . . -122.5(3) ?
C2 Fe1 C4 C3 . . . . 37.9(3) ?
C7 Fe1 C4 C3 . . . . -163.7(2) ?
C10 Fe1 C4 C3 . . . . -80.0(3) ?
C5 Fe1 C4 C3 . . . . 120.0(5) ?
C2 C1 C5 C4 . . . . -1.0(5) ?
Fe1 C1 C5 C4 . . . . -60.8(3) ?
C2 C1 C5 Fe1 . . . . 59.7(3) ?
C3 C4 C5 C1 . . . . 1.7(5) ?
Fe1 C4 C5 C1 . . . . 60.0(3) ?
C3 C4 C5 Fe1 . . . . -58.3(3) ?
C8 Fe1 C5 C1 . . . . 47.2(8) ?
C6 Fe1 C5 C1 . . . . 79.3(4) ?
C9 Fe1 C5 C1 . . . . 162.2(3) ?
C2 Fe1 C5 C1 . . . . -37.3(3) ?
C7 Fe1 C5 C1 . . . . 119.9(3) ?
C10 Fe1 C5 C1 . . . . -162.7(3) ?
C3 Fe1 C5 C1 . . . . -80.5(3) ?
C4 Fe1 C5 C1 . . . . -117.9(5) ?
C8 Fe1 C5 C4 . . . . 165.0(5) ?
C1 Fe1 C5 C4 . . . . 117.9(5) ?
C6 Fe1 C5 C4 . . . . -162.8(3) ?
C9 Fe1 C5 C4 . . . . -79.9(4) ?
C2 Fe1 C5 C4 . . . . 80.6(3) ?
C7 Fe1 C5 C4 . . . . -122.2(3) ?
C10 Fe1 C5 C4 . . . . -44.8(6) ?
C3 Fe1 C5 C4 . . . . 37.4(3) ?
C8 Fe1 C6 C7 . . . . -119.3(3) ?
C1 Fe1 C6 C7 . . . . 117.1(3) ?
C9 Fe1 C6 C7 . . . . -37.6(2) ?
C2 Fe1 C6 C7 . . . . 159.9(3) ?
C10 Fe1 C6 C7 . . . . -81.7(2) ?
C3 Fe1 C6 C7 . . . . -164.5(4) ?
C5 Fe1 C6 C7 . . . . 75.2(4) ?
C4 Fe1 C6 C7 . . . . 41.1(6) ?
C1 Fe1 C6 C8 . . . . -123.6(3) ?
C9 Fe1 C6 C8 . . . . 81.7(2) ?
C2 Fe1 C6 C8 . . . . -80.8(3) ?
C7 Fe1 C6 C8 . . . . 119.3(3) ?
C10 Fe1 C6 C8 . . . . 37.6(2) ?
C3 Fe1 C6 C8 . . . . -45.2(5) ?
C5 Fe1 C6 C8 . . . . -165.5(3) ?
C4 Fe1 C6 C8 . . . . 160.4(5) ?
C8 C6 C7 C9 . . . . 0.0(4) ?
Fe1 C6 C7 C9 . . . . 59.2(2) ?
C8 C6 C7 Fe1 . . . . -59.1(2) ?
C8 Fe1 C7 C6 . . . . 38.0(2) ?
C1 Fe1 C7 C6 . . . . -82.4(4) ?
C9 Fe1 C7 C6 . . . . 119.6(3) ?
C2 Fe1 C7 C6 . . . . -49.7(6) ?
C10 Fe1 C7 C6 . . . . 82.3(2) ?
C3 Fe1 C7 C6 . . . . 162.7(4) ?
C5 Fe1 C7 C6 . . . . -123.5(3) ?
C4 Fe1 C7 C6 . . . . -164.4(2) ?
C8 Fe1 C7 C9 . . . . -81.6(2) ?
C1 Fe1 C7 C9 . . . . 158.0(3) ?
C6 Fe1 C7 C9 . . . . -119.6(3) ?
C2 Fe1 C7 C9 . . . . -169.3(5) ?
C10 Fe1 C7 C9 . . . . -37.3(2) ?
C3 Fe1 C7 C9 . . . . 43.1(6) ?
C5 Fe1 C7 C9 . . . . 116.9(3) ?
C4 Fe1 C7 C9 . . . . 76.0(3) ?
C7 C6 C8 C10 . . . . 0.3(4) ?
Fe1 C6 C8 C10 . . . . -59.4(2) ?
C7 C6 C8 Fe1 . . . . 59.7(2) ?
C1 Fe1 C8 C6 . . . . 77.7(3) ?
C9 Fe1 C8 C6 . . . . -80.9(2) ?
C2 Fe1 C8 C6 . . . . 119.5(3) ?
C7 Fe1 C8 C6 . . . . -37.1(2) ?
C10 Fe1 C8 C6 . . . . -119.7(3) ?
C3 Fe1 C8 C6 . . . . 161.9(2) ?
C5 Fe1 C8 C6 . . . . 41.9(8) ?
C4 Fe1 C8 C6 . . . . -163.2(4) ?
C1 Fe1 C8 C10 . . . . -162.6(2) ?
C6 Fe1 C8 C10 . . . . 119.7(3) ?
C9 Fe1 C8 C10 . . . . 38.77(18) ?
C2 Fe1 C8 C10 . . . . -120.8(2) ?
C7 Fe1 C8 C10 . . . . 82.6(2) ?
C3 Fe1 C8 C10 . . . . -78.4(2) ?
C5 Fe1 C8 C10 . . . . 161.6(7) ?
C4 Fe1 C8 C10 . . . . -43.5(5) ?
C6 C7 C9 C10 . . . . -0.3(4) ?
Fe1 C7 C9 C10 . . . . 59.0(2) ?
C6 C7 C9 Fe1 . . . . -59.3(2) ?
C8 Fe1 C9 C7 . . . . 81.3(2) ?
C1 Fe1 C9 C7 . . . . -52.0(6) ?
C6 Fe1 C9 C7 . . . . 37.0(2) ?
C2 Fe1 C9 C7 . . . . 167.9(6) ?
C10 Fe1 C9 C7 . . . . 120.3(3) ?
C3 Fe1 C9 C7 . . . . -164.0(3) ?
C5 Fe1 C9 C7 . . . . -81.2(3) ?
C4 Fe1 C9 C7 . . . . -122.6(3) ?
C8 Fe1 C9 C10 . . . . -38.94(18) ?
C1 Fe1 C9 C10 . . . . -172.3(5) ?
C6 Fe1 C9 C10 . . . . -83.2(2) ?
C2 Fe1 C9 C10 . . . . 47.6(7) ?
C7 Fe1 C9 C10 . . . . -120.3(3) ?
C3 Fe1 C9 C10 . . . . 75.8(3) ?
C5 Fe1 C9 C10 . . . . 158.5(2) ?
C4 Fe1 C9 C10 . . . . 117.1(2) ?
C7 C9 C10 C8 . . . . 0.5(3) ?
Fe1 C9 C10 C8 . . . . 59.5(2) ?
C7 C9 C10 C11 . . . . -179.9(3) ?
Fe1 C9 C10 C11 . . . . -120.8(3) ?
C7 C9 C10 Fe1 . . . . -59.1(2) ?
C6 C8 C10 C9 . . . . -0.4(3) ?
Fe1 C8 C10 C9 . . . . -59.7(2) ?
C6 C8 C10 C11 . . . . 179.9(3) ?
Fe1 C8 C10 C11 . . . . 120.6(3) ?
C6 C8 C10 Fe1 . . . . 59.3(2) ?
C8 Fe1 C10 C9 . . . . 117.4(3) ?
C1 Fe1 C10 C9 . . . . 169.8(5) ?
C6 Fe1 C10 C9 . . . . 79.9(2) ?
C2 Fe1 C10 C9 . . . . -162.8(2) ?
C7 Fe1 C10 C9 . . . . 37.0(2) ?
C3 Fe1 C10 C9 . . . . -122.8(2) ?
C5 Fe1 C10 C9 . . . . -49.1(4) ?
C4 Fe1 C10 C9 . . . . -80.8(3) ?
C1 Fe1 C10 C8 . . . . 52.4(6) ?
C6 Fe1 C10 C8 . . . . -37.5(2) ?
C9 Fe1 C10 C8 . . . . -117.4(3) ?
C2 Fe1 C10 C8 . . . . 79.9(3) ?
C7 Fe1 C10 C8 . . . . -80.4(2) ?
C3 Fe1 C10 C8 . . . . 119.8(2) ?
C5 Fe1 C10 C8 . . . . -166.5(4) ?
C4 Fe1 C10 C8 . . . . 161.8(2) ?
C8 Fe1 C10 C11 . . . . -120.9(3) ?
C1 Fe1 C10 C11 . . . . -68.5(6) ?
C6 Fe1 C10 C11 . . . . -158.4(3) ?
C9 Fe1 C10 C11 . . . . 121.7(3) ?
C2 Fe1 C10 C11 . . . . -41.1(3) ?
C7 Fe1 C10 C11 . . . . 158.7(3) ?
C3 Fe1 C10 C11 . . . . -1.1(3) ?
C5 Fe1 C10 C11 . . . . 72.6(5) ?
C4 Fe1 C10 C11 . . . . 40.9(3) ?
C9 C10 C11 C15 . . . . -7.8(4) ?
C8 C10 C11 C15 . . . . 171.8(3) ?
Fe1 C10 C11 C15 . . . . -98.4(3) ?
C9 C10 C11 C12 . . . . 172.6(3) ?
C8 C10 C11 C12 . . . . -7.8(4) ?
Fe1 C10 C11 C12 . . . . 82.0(3) ?
C15 C11 C12 C13 . . . . -0.6(4) ?
C10 C11 C12 C13 . . . . 179.0(2) ?
C11 C12 C13 C14 . . . . 0.8(4) ?
C11 C12 C13 C18 . . . . -179.0(2) ?
C12 C13 C14 C16 . . . . -0.2(4) ?
C18 C13 C14 C16 . . . . 179.6(2) ?
C12 C11 C15 C16 . . . . -0.2(4) ?
C10 C11 C15 C16 . . . . -179.8(2) ?
C13 C14 C16 C15 . . . . -0.5(4) ?
C13 C14 C16 C17 . . . . -178.3(2) ?
C11 C15 C16 C14 . . . . 0.7(4) ?
C11 C15 C16 C17 . . . . 178.6(2) ?
Mn1 O2 C17 O1 . . . . 6.6(3) ?
Mn1 O2 C17 C16 . . . . -172.10(18) ?
C14 C16 C17 O1 . . . . -8.1(4) ?
C15 C16 C17 O1 . . . . 174.0(2) ?
C14 C16 C17 O2 . . . . 170.6(2) ?
C15 C16 C17 O2 . . . . -7.2(4) ?
Mn1 O4 C18 O3 1_545 . . . -1.4(3) ?
Mn1 O4 C18 C13 1_545 . . . 179.6(2) ?
Mn1 O3 C18 O4 1_545 . . . 1.6(3) ?
Mn1 O3 C18 C13 1_545 . . . -179.37(19) ?
C12 C13 C18 O4 . . . . 172.6(3) ?
C14 C13 C18 O4 . . . . -7.2(4) ?
C12 C13 C18 O3 . . . . -6.4(4) ?
C14 C13 C18 O3 . . . . 173.7(2) ?
C23 N1 C19 C20 . . . . 0.6(6) ?
Mn1 N1 C19 C20 . . . . 172.1(4) ?
N1 C19 C20 C21 . . . . -0.8(7) ?
C19 C20 C21 C22 . . . . 0.7(7) ?
C20 C21 C22 C23 . . . . -0.3(6) ?
C19 N1 C23 N2 . . . . -179.9(3) ?
Mn1 N1 C23 N2 . . . . 10.1(4) ?
C19 N1 C23 C22 . . . . -0.3(4) ?
Mn1 N1 C23 C22 . . . . -170.3(2) ?
C24 N2 C23 N1 . . . . 6.8(5) ?
C24 N2 C23 C22 . . . . -172.8(3) ?
C21 C22 C23 N1 . . . . 0.1(5) ?
C21 C22 C23 N2 . . . . 179.8(3) ?
C28 N3 C24 N2 . . . . 178.0(2) ?
Mn1 N3 C24 N2 . . . . -12.0(4) ?
C28 N3 C24 C25 . . . . -1.4(4) ?
Mn1 N3 C24 C25 . . . . 168.53(19) ?
C23 N2 C24 N3 . . . . -5.8(5) ?
C23 N2 C24 C25 . . . . 173.6(3) ?
N3 C24 C25 C26 . . . . 0.3(4) ?
N2 C24 C25 C26 . . . . -179.2(3) ?
C24 C25 C26 C27 . . . . 1.0(4) ?
C25 C26 C27 C28 . . . . -1.0(5) ?
C24 N3 C28 C27 . . . . 1.4(4) ?
Mn1 N3 C28 C27 . . . . -169.9(2) ?
C26 C27 C28 N3 . . . . -0.2(5) ?
