#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314946.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_4314946
loop_
_publ_author_name
'Chun Yang'
'Qing-Lun Wang'
'Yue Ma'
'Guo-Tao Tang'
'Dai-Zheng Liao'
'Shi-Ping Yan'
'Guang-Ming Yang'
'Peng Cheng'
_publ_section_title
;
 Bimetallic Materials Derived from Manganese(III) Schiff Base Complexes
 and Pentacyanidonitrosylferrate(II) Precursor: Structures and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2047
_journal_page_last               2056
_journal_paper_doi               10.1021/ic901600v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C47 H40 Fe Mn2 N10 O9'
_chemical_formula_weight         1054.62
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                101.51(3)
_cell_angle_beta                 105.41(3)
_cell_angle_gamma                114.93(3)
_cell_formula_units_Z            1
_cell_length_a                   10.854(2)
_cell_length_b                   11.239(2)
_cell_length_c                   11.240(2)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      2.192
_cell_volume                     1120.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6360
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0720
_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)+(0.0927P)²+1.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                2970
_reflns_number_total             3848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901600v_si_002_1.cif
_cod_data_source_block           shelxs-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1119.8(4)
_cod_database_code               4314946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.78387(8) 0.63385(7) 0.11731(7) 0.0105(3) Uani 1 1 d . . .
Fe1 Fe 1.0000 0.5000 0.5000 0.0316(4) Uani 1 2 d S . .
O1 O 0.6897(4) 0.6579(3) 0.2280(4) 0.0165(8) Uani 1 1 d . . .
O2 O 0.6599(4) 0.4369(3) 0.0547(3) 0.0142(8) Uani 1 1 d . . .
O3 O 0.6246(4) 0.6451(4) -0.0453(4) 0.0168(8) Uani 1 1 d D . .
N1 N 0.9231(5) 0.8385(4) 0.1750(4) 0.0120(9) Uani 1 1 d . . .
N2 N 0.8864(4) 0.6244(4) -0.0037(4) 0.0104(9) Uani 1 1 d . . .
N4 N 1.1492(6) 0.3593(5) 0.3771(5) 0.0254(11) Uani 1 1 d . . .
N6 N 0.7102(6) 0.2465(5) 0.3403(6) 0.0462(12) Uani 0.50 1 d PU . .
O4 O 0.7102(6) 0.2465(5) 0.3403(6) 0.0462(12) Uani 0.50 1 d P . .
N5 N 0.9514(5) 0.6138(5) 0.2756(5) 0.0201(10) Uani 1 1 d . . .
C1 C 0.7189(6) 0.7758(5) 0.3156(5) 0.0144(11) Uani 1 1 d . . .
C2 C 0.6371(7) 0.7644(6) 0.3920(6) 0.0286(14) Uani 1 1 d . . .
H2 H 0.5642 0.6759 0.3808 0.034 Uiso 1 1 calc R . .
C3 C 0.6608(7) 0.8814(6) 0.4849(6) 0.0303(15) Uani 1 1 d . . .
H3 H 0.6040 0.8710 0.5353 0.036 Uiso 1 1 calc R . .
C4 C 0.7702(7) 1.0156(6) 0.5035(6) 0.0243(13) Uani 1 1 d . . .
H4 H 0.7862 1.0944 0.5659 0.029 Uiso 1 1 calc R . .
C5 C 0.8530(6) 1.0297(6) 0.4296(6) 0.0216(13) Uani 1 1 d . . .
H5 H 0.9255 1.1188 0.4418 0.026 Uiso 1 1 calc R . .
C6 C 0.8302(6) 0.9107(5) 0.3345(5) 0.0148(11) Uani 1 1 d . . .
C7 C 0.9238(6) 0.9353(5) 0.2643(5) 0.0154(11) Uani 1 1 d . . .
H7 H 0.9923 1.0284 0.2828 0.018 Uiso 1 1 calc R . .
C8 C 1.0201(6) 0.8737(5) 0.1085(5) 0.0142(11) Uani 1 1 d . . .
C9 C 1.1284(6) 1.0081(5) 0.1313(6) 0.0173(12) Uani 1 1 d . . .
H9 H 1.1437 1.0843 0.1966 0.021 Uiso 1 1 calc R . .
C10 C 1.2141(6) 1.0294(5) 0.0574(6) 0.0223(13) Uani 1 1 d . . .
H10 H 1.2857 1.1199 0.0721 0.027 Uiso 1 1 calc R . .
C11 C 1.1928(6) 0.9151(6) -0.0389(6) 0.0249(13) Uani 1 1 d . . .
H11 H 1.2508 0.9300 -0.0881 0.030 Uiso 1 1 calc R . .
C12 C 1.0871(6) 0.7802(5) -0.0624(5) 0.0157(11) Uani 1 1 d . . .
H12 H 1.0739 0.7044 -0.1268 0.019 Uiso 1 1 calc R . .
C13 C 1.0008(6) 0.7587(5) 0.0110(5) 0.0131(11) Uani 1 1 d . . .
C14 C 0.8502(6) 0.5081(5) -0.0945(5) 0.0156(11) Uani 1 1 d . . .
H14 H 0.9021 0.5165 -0.1492 0.019 Uiso 1 1 calc R . .
C15 C 0.7383(6) 0.3699(5) -0.1170(5) 0.0162(11) Uani 1 1 d . . .
C16 C 0.7174(6) 0.2599(6) -0.2184(6) 0.0253(14) Uani 1 1 d . . .
H16 H 0.7749 0.2799 -0.2679 0.030 Uiso 1 1 calc R . .
C17 C 0.6142(7) 0.1225(6) -0.2474(7) 0.0291(15) Uani 1 1 d . . .
H17 H 0.6023 0.0504 -0.3150 0.035 Uiso 1 1 calc R . .
C18 C 0.5283(6) 0.0936(6) -0.1741(7) 0.0277(14) Uani 1 1 d . . .
H18 H 0.4575 0.0011 -0.1936 0.033 Uiso 1 1 calc R . .
C19 C 0.5453(6) 0.1992(5) -0.0726(6) 0.0200(12) Uani 1 1 d . . .
H19 H 0.4876 0.1769 -0.0236 0.024 Uiso 1 1 calc R . .
C20 C 0.6489(6) 0.3396(5) -0.0430(5) 0.0151(11) Uani 1 1 d . . .
C21 C 1.0965(6) 0.4128(6) 0.4233(6) 0.0201(12) Uani 1 1 d . . .
C22 C 0.9726(6) 0.5731(5) 0.3593(6) 0.0190(12) Uani 1 1 d U . .
C23 C 0.8238(6) 0.3456(6) 0.4030(6) 0.0298(12) Uani 0.50 1 d P . .
N6' N 0.8238(6) 0.3456(6) 0.4030(6) 0.0298(12) Uani 0.50 1 d PU . .
O5 O 0.6195(5) 0.5945(5) 0.7106(4) 0.0313(10) Uani 1 1 d . . .
H5A H 0.6725 0.6011 0.6692 0.047 Uiso 1 1 calc R . .
C24 C 0.5076(7) 0.6230(7) 0.6480(6) 0.0291(14) Uani 1 1 d . . .
H23A H 0.5408 0.7209 0.6869 0.044 Uiso 1 1 calc R . .
H24B H 0.4190 0.5678 0.6595 0.044 Uiso 1 1 calc R . .
H24C H 0.4878 0.5994 0.5554 0.044 Uiso 1 1 calc R . .
H3A H 0.537(3) 0.616(7) -0.049(6) 0.05(2) Uiso 1 1 d D . .
H3B H 0.634(7) 0.616(8) -0.117(4) 0.08(3) Uiso 1 1 d D . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 90.94(15) . . ?
O1 Mn1 N2 174.69(16) . . ?
O2 Mn1 N2 93.36(16) . . ?
O1 Mn1 N1 93.53(16) . . ?
O2 Mn1 N1 175.51(16) . . ?
N2 Mn1 N1 82.21(17) . . ?
O1 Mn1 O3 91.10(16) . . ?
O2 Mn1 O3 89.66(15) . . ?
N2 Mn1 O3 85.81(16) . . ?
N1 Mn1 O3 90.73(16) . . ?
O1 Mn1 N5 92.24(17) . . ?
O2 Mn1 N5 88.69(17) . . ?
N2 Mn1 N5 90.98(17) . . ?
N1 Mn1 N5 90.66(18) . . ?
O3 Mn1 N5 176.29(15) . . ?
C23 Fe1 N6' 180.0(4) . 2_766 ?
C23 Fe1 C23 180.0(4) . 2_766 ?
N6' Fe1 C23 0.0(6) 2_766 2_766 ?
C23 Fe1 C22 89.1(3) . . ?
N6' Fe1 C22 90.9(3) 2_766 . ?
C23 Fe1 C22 90.9(3) 2_766 . ?
C23 Fe1 C22 90.9(3) . 2_766 ?
N6' Fe1 C22 89.1(3) 2_766 2_766 ?
C23 Fe1 C22 89.1(3) 2_766 2_766 ?
C22 Fe1 C22 180.000(2) . 2_766 ?
C23 Fe1 C21 90.6(2) . . ?
N6' Fe1 C21 89.4(2) 2_766 . ?
C23 Fe1 C21 89.4(2) 2_766 . ?
C22 Fe1 C21 90.5(2) . . ?
C22 Fe1 C21 89.5(2) 2_766 . ?
C23 Fe1 C21 89.4(2) . 2_766 ?
N6' Fe1 C21 90.6(2) 2_766 2_766 ?
C23 Fe1 C21 90.6(2) 2_766 2_766 ?
C22 Fe1 C21 89.5(2) . 2_766 ?
C22 Fe1 C21 90.5(2) 2_766 2_766 ?
C21 Fe1 C21 180.0(3) . 2_766 ?
C1 O1 Mn1 129.4(3) . . ?
C20 O2 Mn1 128.8(3) . . ?
Mn1 O3 H3A 118(5) . . ?
Mn1 O3 H3B 108(5) . . ?
H3A O3 H3B 117(2) . . ?
C7 N1 C8 122.0(4) . . ?
C7 N1 Mn1 123.8(4) . . ?
C8 N1 Mn1 114.2(3) . . ?
C14 N2 C13 121.7(4) . . ?
C14 N2 Mn1 124.3(4) . . ?
C13 N2 Mn1 113.9(3) . . ?
C22 N5 Mn1 147.5(4) . . ?
O1 C1 C2 118.0(5) . . ?
O1 C1 C6 123.3(5) . . ?
C2 C1 C6 118.7(5) . . ?
C1 C2 C3 121.5(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 C7 123.7(4) . . ?
C5 C6 C7 117.0(5) . . ?
N1 C7 C6 126.2(5) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 C13 119.1(5) . . ?
C9 C8 N1 125.6(4) . . ?
C13 C8 N1 115.2(4) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 120.5(5) . . ?
C12 C13 N2 125.0(4) . . ?
C8 C13 N2 114.4(4) . . ?
N2 C14 C15 125.9(5) . . ?
N2 C14 H14 117.1 . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C20 119.1(5) . . ?
C16 C15 C14 117.0(5) . . ?
C20 C15 C14 123.9(4) . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.7(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O2 C20 C19 118.0(5) . . ?
O2 C20 C15 123.6(4) . . ?
C19 C20 C15 118.4(4) . . ?
N4 C21 Fe1 178.3(5) . . ?
N5 C22 Fe1 177.6(5) . . ?
N6 C23 Fe1 179.8(7) . . ?
C24 O5 H5A 109.5 . . ?
O5 C24 H23A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
H23A C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H23A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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
Mn1 O1 1.855(4) . ?
Mn1 O2 1.889(3) . ?
Mn1 N2 1.986(4) . ?
Mn1 N1 1.987(4) . ?
Mn1 O3 2.223(4) . ?
Mn1 N5 2.304(5) . ?
Fe1 C23 1.788(6) . ?
Fe1 N6' 1.788(6) 2_766 ?
Fe1 C23 1.788(6) 2_766 ?
Fe1 C22 1.934(6) . ?
Fe1 C22 1.934(6) 2_766 ?
Fe1 C21 1.952(6) . ?
Fe1 C21 1.952(6) 2_766 ?
O1 C1 1.336(6) . ?
O2 C20 1.325(6) . ?
O3 H3A 0.851(10) . ?
O3 H3B 0.851(10) . ?
N1 C7 1.320(6) . ?
N1 C8 1.419(7) . ?
N2 C14 1.314(6) . ?
N2 C13 1.435(6) . ?
N4 C21 1.132(7) . ?
N6 C23 1.150(7) . ?
N5 C22 1.137(7) . ?
C1 C2 1.377(8) . ?
C1 C6 1.412(7) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(7) . ?
C8 C13 1.414(7) . ?
C9 C10 1.383(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9300 . ?
C14 C15 1.429(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(7) . ?
C15 C20 1.418(7) . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(7) . ?
C19 H19 0.9300 . ?
O5 C24 1.426(7) . ?
O5 H5A 0.8200 . ?
C24 H23A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 O1 C1 177.1(4) . . . . ?
N2 Mn1 O1 C1 -39(2) . . . . ?
N1 Mn1 O1 C1 -2.4(4) . . . . ?
O3 Mn1 O1 C1 -93.2(4) . . . . ?
N5 Mn1 O1 C1 88.4(4) . . . . ?
O1 Mn1 O2 C20 172.6(4) . . . . ?
N2 Mn1 O2 C20 -4.3(4) . . . . ?
N1 Mn1 O2 C20 -14(2) . . . . ?
O3 Mn1 O2 C20 81.5(4) . . . . ?
N5 Mn1 O2 C20 -95.2(4) . . . . ?
O1 Mn1 N1 C7 0.3(4) . . . . ?
O2 Mn1 N1 C7 -174(2) . . . . ?
N2 Mn1 N1 C7 177.1(4) . . . . ?
O3 Mn1 N1 C7 91.5(4) . . . . ?
N5 Mn1 N1 C7 -92.0(4) . . . . ?
O1 Mn1 N1 C8 -177.7(4) . . . . ?
O2 Mn1 N1 C8 8(2) . . . . ?
N2 Mn1 N1 C8 -0.8(3) . . . . ?
O3 Mn1 N1 C8 -86.5(4) . . . . ?
N5 Mn1 N1 C8 90.1(4) . . . . ?
O1 Mn1 N2 C14 -139.3(17) . . . . ?
O2 Mn1 N2 C14 4.6(4) . . . . ?
N1 Mn1 N2 C14 -176.1(4) . . . . ?
O3 Mn1 N2 C14 -84.8(4) . . . . ?
N5 Mn1 N2 C14 93.3(4) . . . . ?
O1 Mn1 N2 C13 37(2) . . . . ?
O2 Mn1 N2 C13 -178.8(3) . . . . ?
N1 Mn1 N2 C13 0.5(3) . . . . ?
O3 Mn1 N2 C13 91.8(3) . . . . ?
N5 Mn1 N2 C13 -90.0(4) . . . . ?
O1 Mn1 N5 C22 37.3(8) . . . . ?
O2 Mn1 N5 C22 -53.6(8) . . . . ?
N2 Mn1 N5 C22 -146.9(8) . . . . ?
N1 Mn1 N5 C22 130.9(8) . . . . ?
O3 Mn1 N5 C22 -117(2) . . . . ?
Mn1 O1 C1 C2 -176.2(4) . . . . ?
Mn1 O1 C1 C6 3.0(7) . . . . ?
O1 C1 C2 C3 179.9(6) . . . . ?
C6 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
O1 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C5 -0.9(8) . . . . ?
O1 C1 C6 C7 -0.9(8) . . . . ?
C2 C1 C6 C7 178.3(5) . . . . ?
C4 C5 C6 C1 0.7(8) . . . . ?
C4 C5 C6 C7 -178.6(5) . . . . ?
C8 N1 C7 C6 179.1(5) . . . . ?
Mn1 N1 C7 C6 1.3(7) . . . . ?
C1 C6 C7 N1 -1.3(9) . . . . ?
C5 C6 C7 N1 177.9(5) . . . . ?
C7 N1 C8 C9 2.9(8) . . . . ?
Mn1 N1 C8 C9 -179.1(4) . . . . ?
C7 N1 C8 C13 -177.0(5) . . . . ?
Mn1 N1 C8 C13 1.0(6) . . . . ?
C13 C8 C9 C10 1.5(8) . . . . ?
N1 C8 C9 C10 -178.4(5) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C9 C10 C11 C12 0.1(9) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C12 C13 C8 0.3(8) . . . . ?
C11 C12 C13 N2 179.6(5) . . . . ?
C9 C8 C13 C12 -1.2(8) . . . . ?
N1 C8 C13 C12 178.7(5) . . . . ?
C9 C8 C13 N2 179.5(5) . . . . ?
N1 C8 C13 N2 -0.6(6) . . . . ?
C14 N2 C13 C12 -2.7(8) . . . . ?
Mn1 N2 C13 C12 -179.4(4) . . . . ?
C14 N2 C13 C8 176.6(5) . . . . ?
Mn1 N2 C13 C8 -0.1(6) . . . . ?
C13 N2 C14 C15 -180.0(5) . . . . ?
Mn1 N2 C14 C15 -3.6(8) . . . . ?
N2 C14 C15 C16 -179.7(5) . . . . ?
N2 C14 C15 C20 0.5(9) . . . . ?
C20 C15 C16 C17 -1.1(9) . . . . ?
C14 C15 C16 C17 179.1(6) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C17 C18 C19 C20 1.3(9) . . . . ?
Mn1 O2 C20 C19 -178.6(4) . . . . ?
Mn1 O2 C20 C15 2.7(7) . . . . ?
C18 C19 C20 O2 179.4(5) . . . . ?
C18 C19 C20 C15 -1.8(8) . . . . ?
C16 C15 C20 O2 -179.6(5) . . . . ?
C14 C15 C20 O2 0.2(8) . . . . ?
C16 C15 C20 C19 1.7(8) . . . . ?
C14 C15 C20 C19 -178.5(5) . . . . ?
C23 Fe1 C21 N4 -3(18) . . . . ?
N6' Fe1 C21 N4 177(100) 2_766 . . . ?
C23 Fe1 C21 N4 177(100) 2_766 . . . ?
C22 Fe1 C21 N4 -92(18) . . . . ?
C22 Fe1 C21 N4 88(18) 2_766 . . . ?
C21 Fe1 C21 N4 106(100) 2_766 . . . ?
Mn1 N5 C22 Fe1 6(12) . . . . ?
C23 Fe1 C22 N5 34(11) . . . . ?
N6' Fe1 C22 N5 -146(11) 2_766 . . . ?
C23 Fe1 C22 N5 -146(11) 2_766 . . . ?
C22 Fe1 C22 N5 -109(100) 2_766 . . . ?
C21 Fe1 C22 N5 124(11) . . . . ?
C21 Fe1 C22 N5 -56(11) 2_766 . . . ?
N6' Fe1 C23 N6 149(100) 2_766 . . . ?
C23 Fe1 C23 N6 149(100) 2_766 . . . ?
C22 Fe1 C23 N6 -18(100) . . . . ?
C22 Fe1 C23 N6 162(100) 2_766 . . . ?
C21 Fe1 C23 N6 -108(100) . . . . ?
C21 Fe1 C23 N6 72(100) 2_766 . . . ?
