#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/86/4308607.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_4308607
loop_
_publ_author_name
'Federica Bonadio'
'Maria-Cristina Senna'
'Jürgen Ensling'
'Andreas Sieber'
'Antonia Neels'
'Helen Stoeckli-Evans'
'Silvio Decurtins'
_publ_section_title
;
Cyano-Bridged Structures Based on [MnII(N3O2-Macrocycle)]2+: A Synthetic,
Structural, and Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              969
_journal_page_last               978
_journal_paper_doi               10.1021/ic049209u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'(C21 H21 Fe Mn N9 O2)-, K+, (C H4 O), 1.5(H2 O)'
_chemical_formula_sum            'C22 H28 Fe K Mn N9 O4.5'
_chemical_formula_weight         640.42
_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                98.17(2)
_cell_angle_beta                 92.61(2)
_cell_angle_gamma                98.10(2)
_cell_formula_units_Z            2
_cell_length_a                   10.817(3)
_cell_length_b                   11.415(3)
_cell_length_c                   11.851(3)
_cell_measurement_reflns_used    17742
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.575
_cell_measurement_theta_min      1.70
_cell_volume                     1430.8(7)
_computing_cell_refinement       'X-Area V1.17 (STOE & Cie GmbH, 2002)'
_computing_data_collection       'X-Area V1.17 (STOE & Cie GmbH, 2002)'
_computing_data_reduction        'X-RED32 V1.04 (STOE & Cie GmbH, 2002)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18753
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (PLATON99, Spek 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5853
_reflns_number_total             7808
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic049209usi20040617_113640_7.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C22 H28 Fe K Mn N9 O4.50'
_cod_database_code               4308607
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
Fe1 Fe 0.0000 0.5000 0.5000 0.02108(11) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 0.0000 0.02734(13) Uani 1 2 d S . .
Mn1 Mn 0.28658(4) 0.19113(4) 0.34931(3) 0.02507(10) Uani 1 1 d . . .
O1 O 0.4037(2) 0.36957(19) 0.32184(17) 0.0337(4) Uani 1 1 d . . .
O2 O 0.2050(2) 0.2436(2) 0.18687(17) 0.0360(5) Uani 1 1 d . . .
N1 N 0.1166(2) 0.0547(2) 0.2892(2) 0.0329(5) Uani 1 1 d . . .
N2 N 0.2658(2) 0.0547(2) 0.46571(18) 0.0258(4) Uani 1 1 d . . .
N3 N 0.4502(2) 0.2305(2) 0.47909(19) 0.0273(4) Uani 1 1 d . . .
N4 N 0.4001(2) 0.0921(2) 0.2286(2) 0.0343(5) Uani 1 1 d . . .
N5 N 0.1684(2) 0.3052(2) 0.4481(2) 0.0303(5) Uani 1 1 d . . .
N6 N 0.4832(3) 0.2549(3) -0.0571(2) 0.0446(7) Uani 1 1 d . . .
N7 N 0.7717(3) 0.1031(3) 0.0852(3) 0.0584(9) Uani 1 1 d . . .
N8 N -0.1522(3) 0.3616(2) 0.6673(2) 0.0384(6) Uani 1 1 d . . .
N9 N -0.1758(3) 0.3775(2) 0.2926(2) 0.0374(5) Uani 1 1 d . . .
C1 C 0.1662(3) -0.0315(2) 0.4510(2) 0.0304(5) Uani 1 1 d . . .
C2 C 0.1447(3) -0.1122(3) 0.5291(3) 0.0346(6) Uani 1 1 d . . .
H2 H 0.0744 -0.1737 0.5177 0.042 Uiso 1 1 calc R . .
C3 C 0.2275(3) -0.1003(3) 0.6224(3) 0.0370(6) Uani 1 1 d . . .
H3 H 0.2142 -0.1531 0.6773 0.044 Uiso 1 1 calc R . .
C4 C 0.3311(3) -0.0109(3) 0.6369(2) 0.0338(6) Uani 1 1 d . . .
H4 H 0.3893 -0.0021 0.7012 0.041 Uiso 1 1 calc R . .
C5 C 0.3478(2) 0.0658(2) 0.5546(2) 0.0263(5) Uani 1 1 d . . .
C6 C 0.4549(2) 0.1658(2) 0.5581(2) 0.0269(5) Uani 1 1 d . . .
C7 C 0.5553(3) 0.1819(3) 0.6522(3) 0.0368(6) Uani 1 1 d . . .
H7C H 0.5791 0.1039 0.6615 0.044 Uiso 1 1 calc R . .
H7B H 0.5243 0.2175 0.7236 0.044 Uiso 1 1 calc R . .
H7A H 0.6285 0.2347 0.6333 0.044 Uiso 1 1 calc R . .
C8 C 0.5441(3) 0.3337(3) 0.4695(3) 0.0343(6) Uani 1 1 d . . .
H8B H 0.6290 0.3143 0.4855 0.041 Uiso 1 1 calc R . .
H8A H 0.5314 0.4027 0.5262 0.041 Uiso 1 1 calc R . .
C9 C 0.5328(3) 0.3656(3) 0.3505(3) 0.0368(6) Uani 1 1 d . . .
H9B H 0.5832 0.4443 0.3476 0.044 Uiso 1 1 calc R . .
H9A H 0.5640 0.3048 0.2953 0.044 Uiso 1 1 calc R . .
C10 C 0.3803(3) 0.3973(3) 0.2096(3) 0.0418(7) Uani 1 1 d . . .
H10B H 0.4256 0.3493 0.1537 0.050 Uiso 1 1 calc R . .
H10A H 0.4091 0.4831 0.2075 0.050 Uiso 1 1 calc R . .
C11 C 0.2409(3) 0.3678(3) 0.1809(3) 0.0403(7) Uani 1 1 d . . .
H11B H 0.1959 0.4170 0.2359 0.048 Uiso 1 1 calc R . .
H11A H 0.2201 0.3846 0.1031 0.048 Uiso 1 1 calc R . .
C12 C 0.0742(3) 0.2009(3) 0.1679(3) 0.0411(7) Uani 1 1 d . . .
H12B H 0.0444 0.2106 0.0900 0.049 Uiso 1 1 calc R . .
H12A H 0.0270 0.2467 0.2237 0.049 Uiso 1 1 calc R . .
C13 C 0.0542(3) 0.0690(3) 0.1817(3) 0.0438(7) Uani 1 1 d . . .
H13B H -0.0365 0.0396 0.1812 0.053 Uiso 1 1 calc R . .
H13A H 0.0887 0.0215 0.1174 0.053 Uiso 1 1 calc R . .
C14 C 0.0842(3) -0.0313(3) 0.3451(3) 0.0326(6) Uani 1 1 d . . .
C15 C -0.0240(3) -0.1311(3) 0.3148(3) 0.0446(8) Uani 1 1 d . . .
H15C H -0.0752 -0.1362 0.3805 0.054 Uiso 1 1 calc R . .
H15B H 0.0080 -0.2070 0.2942 0.054 Uiso 1 1 calc R . .
H15A H -0.0751 -0.1151 0.2499 0.054 Uiso 1 1 calc R . .
C16 C 0.4382(3) 0.0551(3) 0.1445(2) 0.0313(6) Uani 1 1 d . . .
C17 C 0.1055(2) 0.3772(2) 0.4708(2) 0.0250(5) Uani 1 1 d . . .
C18 C 0.4858(3) 0.1583(3) -0.0395(2) 0.0343(6) Uani 1 1 d . . .
C19 C 0.6703(3) 0.0611(3) 0.0553(3) 0.0388(7) Uani 1 1 d . . .
C20 C -0.0966(3) 0.4110(2) 0.6033(2) 0.0272(5) Uani 1 1 d . . .
C21 C -0.1117(2) 0.4220(2) 0.3710(2) 0.0275(5) Uani 1 1 d . . .
O30 O 0.3482(3) 0.4304(3) 0.8716(3) 0.0668(9) Uani 1 1 d . . .
H30 H 0.394(5) 0.395(5) 0.902(4) 0.063(14) Uiso 1 1 d . . .
C31 C 0.2756(6) 0.3518(4) 0.7832(7) 0.105(3) Uani 1 1 d . . .
H31A H 0.3097 0.2763 0.7702 0.158 Uiso 1 1 calc R . .
H31B H 0.2774 0.3882 0.7130 0.158 Uiso 1 1 calc R . .
H31C H 0.1891 0.3363 0.8047 0.158 Uiso 1 1 calc R . .
O1W O -0.0278(10) 0.5198(11) 0.0852(13) 0.153(5) Uani 0.50 1 d P . .
H1WA H -0.0373 0.4865 0.0138 0.229 Uiso 0.50 1 d P . .
H1WB H 0.0019 0.5757 0.0802 0.229 Uiso 0.50 1 d P . .
O2WA O 0.1833(10) -0.2583(12) 0.1271(8) 0.128(4) Uani 0.60 1 d P . .
O2WB O 0.150(2) -0.361(2) 0.1031(11) 0.163(9) Uani 0.40 1 d P . .
K1 K 0.27470(10) -0.35190(9) -0.07265(7) 0.0598(2) Uani 1 1 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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'
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
C21 Fe1 C21 180.0 . 2_566 ?
C21 Fe1 C17 90.22(11) . 2_566 ?
C21 Fe1 C17 89.78(11) 2_566 2_566 ?
C21 Fe1 C17 89.78(11) . . ?
C21 Fe1 C17 90.22(11) 2_566 . ?
C17 Fe1 C17 180.000(1) 2_566 . ?
C21 Fe1 C20 88.75(11) . 2_566 ?
C21 Fe1 C20 91.25(11) 2_566 2_566 ?
C17 Fe1 C20 91.87(11) 2_566 2_566 ?
C17 Fe1 C20 88.13(11) . 2_566 ?
C21 Fe1 C20 91.25(11) . . ?
C21 Fe1 C20 88.75(11) 2_566 . ?
C17 Fe1 C20 88.13(11) 2_566 . ?
C17 Fe1 C20 91.87(11) . . ?
C20 Fe1 C20 180.00(13) 2_566 . ?
C16 Fe2 C16 180.00(18) 2_655 . ?
C16 Fe2 C19 91.86(13) 2_655 2_655 ?
C16 Fe2 C19 88.14(13) . 2_655 ?
C16 Fe2 C19 88.14(13) 2_655 . ?
C16 Fe2 C19 91.86(13) . . ?
C19 Fe2 C19 180.0(2) 2_655 . ?
C16 Fe2 C18 93.35(12) 2_655 . ?
C16 Fe2 C18 86.65(12) . . ?
C19 Fe2 C18 92.10(13) 2_655 . ?
C19 Fe2 C18 87.90(13) . . ?
C16 Fe2 C18 86.65(12) 2_655 2_655 ?
C16 Fe2 C18 93.35(12) . 2_655 ?
C19 Fe2 C18 87.90(13) 2_655 2_655 ?
C19 Fe2 C18 92.10(13) . 2_655 ?
C18 Fe2 C18 180.0(2) . 2_655 ?
N5 Mn1 N2 93.15(9) . . ?
N5 Mn1 N4 171.29(9) . . ?
N2 Mn1 N4 95.14(9) . . ?
N5 Mn1 N3 95.60(9) . . ?
N2 Mn1 N3 71.46(9) . . ?
N4 Mn1 N3 89.57(9) . . ?
N5 Mn1 N1 90.10(9) . . ?
N2 Mn1 N1 70.58(9) . . ?
N4 Mn1 N1 90.14(10) . . ?
N3 Mn1 N1 141.85(9) . . ?
N5 Mn1 O2 88.67(8) . . ?
N2 Mn1 O2 143.88(9) . . ?
N4 Mn1 O2 83.06(8) . . ?
N3 Mn1 O2 144.26(9) . . ?
N1 Mn1 O2 73.35(9) . . ?
N5 Mn1 O1 85.27(9) . . ?
N2 Mn1 O1 143.33(8) . . ?
N4 Mn1 O1 89.67(9) . . ?
N3 Mn1 O1 72.25(8) . . ?
N1 Mn1 O1 145.90(9) . . ?
O2 Mn1 O1 72.78(8) . . ?
C9 O1 C10 113.6(2) . . ?
C9 O1 Mn1 108.91(17) . . ?
C10 O1 Mn1 112.09(19) . . ?
C12 O2 C11 115.5(2) . . ?
C12 O2 Mn1 111.76(18) . . ?
C11 O2 Mn1 111.90(18) . . ?
C14 N1 C13 124.2(3) . . ?
C14 N1 Mn1 120.5(2) . . ?
C13 N1 Mn1 115.2(2) . . ?
C5 N2 C1 120.9(2) . . ?
C5 N2 Mn1 118.81(18) . . ?
C1 N2 Mn1 120.02(18) . . ?
C6 N3 C8 123.8(2) . . ?
C6 N3 Mn1 119.33(19) . . ?
C8 N3 Mn1 116.85(18) . . ?
C16 N4 Mn1 160.0(2) . . ?
C17 N5 Mn1 160.5(2) . . ?
C18 N6 K1 94.1(2) . 2_655 ?
C19 N7 K1 94.0(2) . 2_655 ?
C21 N9 K1 155.8(2) . 2 ?
N2 C1 C2 121.2(3) . . ?
N2 C1 C14 113.6(3) . . ?
C2 C1 C14 125.2(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 120.8(3) . . ?
N2 C5 C6 114.4(2) . . ?
C4 C5 C6 124.7(2) . . ?
N3 C6 C7 126.0(3) . . ?
N3 C6 C5 115.7(2) . . ?
C7 C6 C5 118.4(2) . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
N3 C8 C9 109.5(2) . . ?
N3 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N3 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
H8B C8 H8A 108.2 . . ?
O1 C9 C8 108.2(2) . . ?
O1 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
O1 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
H9B C9 H9A 108.4 . . ?
O1 C10 C11 107.2(3) . . ?
O1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
O1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
H10B C10 H10A 108.5 . . ?
O2 C11 C10 107.6(3) . . ?
O2 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
O2 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
H11B C11 H11A 108.5 . . ?
O2 C12 C13 107.7(3) . . ?
O2 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
O2 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
H12B C12 H12A 108.5 . . ?
N1 C13 C12 109.2(3) . . ?
N1 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
N1 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
H13B C13 H13A 108.3 . . ?
N1 C14 C1 115.1(3) . . ?
N1 C14 C15 127.0(3) . . ?
C1 C14 C15 117.9(3) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
N4 C16 Fe2 177.0(3) . . ?
N5 C17 Fe1 176.8(2) . . ?
N6 C18 Fe2 175.5(3) . . ?
N6 C18 K1 65.2(2) . 2_655 ?
Fe2 C18 K1 110.51(12) . 2_655 ?
N7 C19 Fe2 176.1(3) . . ?
N7 C19 K1 65.4(2) . 2_655 ?
Fe2 C19 K1 111.09(12) . 2_655 ?
N8 C20 Fe1 177.7(3) . . ?
N9 C21 Fe1 178.1(3) . . ?
C31 O30 K1 116.1(3) . 1_566 ?
C31 O30 H30 109(4) . . ?
K1 O30 H30 134(4) 1_566 . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
K1 O1W H1WA 76.5 2 . ?
K1 O1W H1WB 147.3 2 . ?
H1WA O1W H1WB 101.0 . . ?
O2WB O2WA K1 67.6(8) . . ?
O2WA O2WB K1 87.3(11) . . ?
O2WB K1 O30 107.2(5) . 1_544 ?
O2WB K1 N9 125.7(5) . 2 ?
O30 K1 N9 87.15(10) 1_544 2 ?
O2WB K1 O2WA 25.2(5) . . ?
O30 K1 O2WA 128.6(2) 1_544 . ?
N9 K1 O2WA 130.0(2) 2 . ?
O2WB K1 N6 94.9(6) . 2_655 ?
O30 K1 N6 91.58(9) 1_544 2_655 ?
N9 K1 N6 137.80(9) 2 2_655 ?
O2WA K1 N6 81.7(3) . 2_655 ?
O2WB K1 N7 91.6(5) . 2_655 ?
O30 K1 N7 161.09(12) 1_544 2_655 ?
N9 K1 N7 79.50(9) 2 2_655 ?
O2WA K1 N7 70.2(2) . 2_655 ?
N6 K1 N7 89.43(9) 2_655 2_655 ?
O2WB K1 O1W 59.8(7) . 2 ?
O30 K1 O1W 78.1(2) 1_544 2 ?
N9 K1 O1W 73.5(3) 2 2 ?
O2WA K1 O1W 80.9(4) . 2 ?
N6 K1 O1W 147.1(3) 2_655 2 ?
N7 K1 O1W 110.3(2) 2_655 2 ?
O2WB K1 C18 99.0(6) . 2_655 ?
O30 K1 C18 109.43(9) 1_544 2_655 ?
N9 K1 C18 125.75(9) 2 2_655 ?
O2WA K1 C18 79.0(3) . 2_655 ?
N6 K1 C18 20.70(8) 2_655 2_655 ?
N7 K1 C18 69.11(8) 2_655 2_655 ?
O1W K1 C18 158.7(3) 2 2_655 ?
O2WB K1 C19 97.7(5) . 2_655 ?
O30 K1 C19 150.01(11) 1_544 2_655 ?
N9 K1 C19 91.93(8) 2 2_655 ?
O2WA K1 C19 73.0(3) . 2_655 ?
N6 K1 C19 69.36(8) 2_655 2_655 ?
N7 K1 C19 20.62(8) 2_655 2_655 ?
O1W K1 C19 130.2(2) 2 2_655 ?
C18 K1 C19 48.79(8) 2_655 2_655 ?
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
Fe1 C21 1.931(3) . ?
Fe1 C21 1.931(3) 2_566 ?
Fe1 C17 1.933(3) 2_566 ?
Fe1 C17 1.933(3) . ?
Fe1 C20 1.948(3) 2_566 ?
Fe1 C20 1.948(3) . ?
Fe2 C16 1.921(3) 2_655 ?
Fe2 C16 1.921(3) . ?
Fe2 C19 1.925(3) 2_655 ?
Fe2 C19 1.925(3) . ?
Fe2 C18 1.955(3) . ?
Fe2 C18 1.955(3) 2_655 ?
Mn1 N5 2.207(2) . ?
Mn1 N2 2.218(2) . ?
Mn1 N4 2.219(2) . ?
Mn1 N3 2.243(2) . ?
Mn1 N1 2.252(3) . ?
Mn1 O2 2.273(2) . ?
Mn1 O1 2.315(2) . ?
O1 C9 1.430(4) . ?
O1 C10 1.430(4) . ?
O2 C12 1.426(4) . ?
O2 C11 1.429(4) . ?
N1 C14 1.278(4) . ?
N1 C13 1.455(4) . ?
N2 C5 1.326(3) . ?
N2 C1 1.340(4) . ?
N3 C6 1.276(4) . ?
N3 C8 1.464(4) . ?
N4 C16 1.144(4) . ?
N5 C17 1.150(3) . ?
N6 C18 1.154(4) . ?
N6 K1 2.964(3) 2_655 ?
N7 C19 1.152(5) . ?
N7 K1 2.976(4) 2_655 ?
N8 C20 1.150(4) . ?
N9 C21 1.145(4) . ?
N9 K1 2.733(3) 2 ?
C1 C2 1.400(4) . ?
C1 C14 1.503(4) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(4) . ?
C6 C7 1.494(4) . ?
C7 H7C 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C8 C9 1.510(4) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C11 1.510(5) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.524(5) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 C15 1.506(4) . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C18 K1 3.256(3) 2_655 ?
C19 K1 3.264(4) 2_655 ?
O30 C31 1.407(6) . ?
O30 K1 2.717(3) 1_566 ?
O30 H30 0.78(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1W K1 3.044(12) 2 ?
O1W H1WA 0.8720 . ?
O1W H1WB 0.6844 . ?
O2WA O2WB 1.17(2) . ?
O2WA K1 2.741(9) . ?
O2WB K1 2.536(12) . ?
K1 O30 2.717(3) 1_544 ?
K1 N9 2.733(3) 2 ?
K1 N6 2.964(3) 2_655 ?
K1 N7 2.976(4) 2_655 ?
K1 O1W 3.044(12) 2 ?
K1 C18 3.256(3) 2_655 ?
K1 C19 3.264(4) 2_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O30 H30 N6 0.79(5) 2.08(6) 2.838(5) 161(5) 1_556 yes
C3 H3 N9 0.9502 2.6143 3.435(4) 144.83 2_556 yes
C7 H7A N8 0.9800 2.5820 3.502(5) 156.43 1_655 yes
C13 H13B N7 0.9906 2.5627 3.308(5) 131.92 1_455 yes
C15 H15B N8 0.9809 2.5875 3.484(4) 151.91 2_556 yes
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
N5 Mn1 O1 C9 129.80(18) . . . . ?
N2 Mn1 O1 C9 40.9(2) . . . . ?
N4 Mn1 O1 C9 -57.29(18) . . . . ?
N3 Mn1 O1 C9 32.37(17) . . . . ?
N1 Mn1 O1 C9 -147.05(18) . . . . ?
O2 Mn1 O1 C9 -140.12(19) . . . . ?
N5 Mn1 O1 C10 -103.6(2) . . . . ?
N2 Mn1 O1 C10 167.45(18) . . . . ?
N4 Mn1 O1 C10 69.3(2) . . . . ?
N3 Mn1 O1 C10 158.9(2) . . . . ?
N1 Mn1 O1 C10 -20.5(3) . . . . ?
O2 Mn1 O1 C10 -13.56(19) . . . . ?
N5 Mn1 O2 C12 -65.0(2) . . . . ?
N2 Mn1 O2 C12 28.6(2) . . . . ?
N4 Mn1 O2 C12 117.8(2) . . . . ?
N3 Mn1 O2 C12 -162.72(18) . . . . ?
N1 Mn1 O2 C12 25.54(19) . . . . ?
O1 Mn1 O2 C12 -150.4(2) . . . . ?
N5 Mn1 O2 C11 66.3(2) . . . . ?
N2 Mn1 O2 C11 159.84(18) . . . . ?
N4 Mn1 O2 C11 -111.0(2) . . . . ?
N3 Mn1 O2 C11 -31.4(3) . . . . ?
N1 Mn1 O2 C11 156.8(2) . . . . ?
O1 Mn1 O2 C11 -19.14(19) . . . . ?
N5 Mn1 N1 C14 -91.6(2) . . . . ?
N2 Mn1 N1 C14 1.7(2) . . . . ?
N4 Mn1 N1 C14 97.1(2) . . . . ?
N3 Mn1 N1 C14 7.6(3) . . . . ?
O2 Mn1 N1 C14 179.8(2) . . . . ?
O1 Mn1 N1 C14 -173.27(18) . . . . ?
N5 Mn1 N1 C13 91.8(2) . . . . ?
N2 Mn1 N1 C13 -174.9(2) . . . . ?
N4 Mn1 N1 C13 -79.5(2) . . . . ?
N3 Mn1 N1 C13 -168.99(19) . . . . ?
O2 Mn1 N1 C13 3.2(2) . . . . ?
O1 Mn1 N1 C13 10.1(3) . . . . ?
N5 Mn1 N2 C5 -89.97(19) . . . . ?
N4 Mn1 N2 C5 92.70(19) . . . . ?
N3 Mn1 N2 C5 4.89(18) . . . . ?
N1 Mn1 N2 C5 -179.0(2) . . . . ?
O2 Mn1 N2 C5 177.96(16) . . . . ?
O1 Mn1 N2 C5 -3.7(3) . . . . ?
N5 Mn1 N2 C1 84.72(19) . . . . ?
N4 Mn1 N2 C1 -92.6(2) . . . . ?
N3 Mn1 N2 C1 179.6(2) . . . . ?
N1 Mn1 N2 C1 -4.28(18) . . . . ?
O2 Mn1 N2 C1 -7.4(3) . . . . ?
O1 Mn1 N2 C1 171.02(17) . . . . ?
N5 Mn1 N3 C6 88.5(2) . . . . ?
N2 Mn1 N3 C6 -2.95(19) . . . . ?
N4 Mn1 N3 C6 -98.5(2) . . . . ?
N1 Mn1 N3 C6 -8.8(3) . . . . ?
O2 Mn1 N3 C6 -175.96(17) . . . . ?
O1 Mn1 N3 C6 171.7(2) . . . . ?
N5 Mn1 N3 C8 -89.3(2) . . . . ?
N2 Mn1 N3 C8 179.3(2) . . . . ?
N4 Mn1 N3 C8 83.7(2) . . . . ?
N1 Mn1 N3 C8 173.37(18) . . . . ?
O2 Mn1 N3 C8 6.2(3) . . . . ?
O1 Mn1 N3 C8 -6.10(18) . . . . ?
N5 Mn1 N4 C16 -18.9(13) . . . . ?
N2 Mn1 N4 C16 143.2(8) . . . . ?
N3 Mn1 N4 C16 -145.4(8) . . . . ?
N1 Mn1 N4 C16 72.7(8) . . . . ?
O2 Mn1 N4 C16 -0.5(8) . . . . ?
O1 Mn1 N4 C16 -73.2(8) . . . . ?
N2 Mn1 N5 C17 -161.2(7) . . . . ?
N4 Mn1 N5 C17 0.9(12) . . . . ?
N3 Mn1 N5 C17 127.1(7) . . . . ?
N1 Mn1 N5 C17 -90.6(7) . . . . ?
O2 Mn1 N5 C17 -17.3(7) . . . . ?
O1 Mn1 N5 C17 55.5(7) . . . . ?
C5 N2 C1 C2 0.5(4) . . . . ?
Mn1 N2 C1 C2 -174.1(2) . . . . ?
C5 N2 C1 C14 -179.4(2) . . . . ?
Mn1 N2 C1 C14 6.0(3) . . . . ?
N2 C1 C2 C3 0.7(4) . . . . ?
C14 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 N2 C5 C4 -1.3(4) . . . . ?
Mn1 N2 C5 C4 173.3(2) . . . . ?
C1 N2 C5 C6 179.3(2) . . . . ?
Mn1 N2 C5 C6 -6.1(3) . . . . ?
C3 C4 C5 N2 0.9(4) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C8 N3 C6 C7 -0.9(4) . . . . ?
Mn1 N3 C6 C7 -178.5(2) . . . . ?
C8 N3 C6 C5 178.6(2) . . . . ?
Mn1 N3 C6 C5 0.9(3) . . . . ?
N2 C5 C6 N3 3.3(3) . . . . ?
C4 C5 C6 N3 -176.0(3) . . . . ?
N2 C5 C6 C7 -177.2(2) . . . . ?
C4 C5 C6 C7 3.4(4) . . . . ?
C6 N3 C8 C9 162.8(3) . . . . ?
Mn1 N3 C8 C9 -19.5(3) . . . . ?
C10 O1 C9 C8 -179.1(3) . . . . ?
Mn1 O1 C9 C8 -53.4(3) . . . . ?
N3 C8 C9 O1 48.1(3) . . . . ?
C9 O1 C10 C11 165.9(3) . . . . ?
Mn1 O1 C10 C11 41.9(3) . . . . ?
C12 O2 C11 C10 176.9(2) . . . . ?
Mn1 O2 C11 C10 47.6(3) . . . . ?
O1 C10 C11 O2 -59.1(3) . . . . ?
C11 O2 C12 C13 -178.1(2) . . . . ?
Mn1 O2 C12 C13 -48.7(3) . . . . ?
C14 N1 C13 C12 154.4(3) . . . . ?
Mn1 N1 C13 C12 -29.1(3) . . . . ?
O2 C12 C13 N1 50.6(3) . . . . ?
C13 N1 C14 C1 177.0(3) . . . . ?
Mn1 N1 C14 C1 0.7(3) . . . . ?
C13 N1 C14 C15 -1.8(5) . . . . ?
Mn1 N1 C14 C15 -178.1(2) . . . . ?
N2 C1 C14 N1 -4.3(3) . . . . ?
C2 C1 C14 N1 175.9(3) . . . . ?
N2 C1 C14 C15 174.7(2) . . . . ?
C2 C1 C14 C15 -5.2(4) . . . . ?
Mn1 N4 C16 Fe2 27(6) . . . . ?
C16 Fe2 C16 N4 -174(100) 2_655 . . . ?
C19 Fe2 C16 N4 -80(6) 2_655 . . . ?
C19 Fe2 C16 N4 100(6) . . . . ?
C18 Fe2 C16 N4 12(6) . . . . ?
C18 Fe2 C16 N4 -168(6) 2_655 . . . ?
Mn1 N5 C17 Fe1 4(5) . . . . ?
C21 Fe1 C17 N5 52(4) . . . . ?
C21 Fe1 C17 N5 -128(4) 2_566 . . . ?
C17 Fe1 C17 N5 -126(100) 2_566 . . . ?
C20 Fe1 C17 N5 -37(4) 2_566 . . . ?
C20 Fe1 C17 N5 143(4) . . . . ?
K1 N6 C18 Fe2 18(4) 2_655 . . . ?
C16 Fe2 C18 N6 -117(4) 2_655 . . . ?
C16 Fe2 C18 N6 63(4) . . . . ?
C19 Fe2 C18 N6 151(4) 2_655 . . . ?
C19 Fe2 C18 N6 -29(4) . . . . ?
C18 Fe2 C18 N6 110(100) 2_655 . . . ?
C16 Fe2 C18 K1 -99.52(12) 2_655 . . 2_655 ?
C16 Fe2 C18 K1 80.48(12) . . . 2_655 ?
C19 Fe2 C18 K1 168.50(12) 2_655 . . 2_655 ?
C19 Fe2 C18 K1 -11.50(12) . . . 2_655 ?
C18 Fe2 C18 K1 127(100) 2_655 . . 2_655 ?
K1 N7 C19 Fe2 26(5) 2_655 . . . ?
C16 Fe2 C19 N7 79(5) 2_655 . . . ?
C16 Fe2 C19 N7 -101(5) . . . . ?
C19 Fe2 C19 N7 160(100) 2_655 . . . ?
C18 Fe2 C19 N7 -14(5) . . . . ?
C18 Fe2 C19 N7 166(5) 2_655 . . . ?
C16 Fe2 C19 K1 104.95(14) 2_655 . . 2_655 ?
C16 Fe2 C19 K1 -75.05(14) . . . 2_655 ?
C19 Fe2 C19 K1 -174(100) 2_655 . . 2_655 ?
C18 Fe2 C19 K1 11.52(13) . . . 2_655 ?
C18 Fe2 C19 K1 -168.48(13) 2_655 . . 2_655 ?
C21 Fe1 C20 N8 -153(6) . . . . ?
C21 Fe1 C20 N8 27(6) 2_566 . . . ?
C17 Fe1 C20 N8 -63(6) 2_566 . . . ?
C17 Fe1 C20 N8 117(6) . . . . ?
C20 Fe1 C20 N8 -58(100) 2_566 . . . ?
K1 N9 C21 Fe1 -19(8) 2 . . . ?
C21 Fe1 C21 N9 66(100) 2_566 . . . ?
C17 Fe1 C21 N9 95(8) 2_566 . . . ?
C17 Fe1 C21 N9 -85(8) . . . . ?
C20 Fe1 C21 N9 3(8) 2_566 . . . ?
C20 Fe1 C21 N9 -177(100) . . . . ?
O2WA O2WB K1 O30 151.5(11) . . . 1_544 ?
O2WA O2WB K1 N9 -109.4(13) . . . 2 ?
O2WA O2WB K1 N6 58.3(12) . . . 2_655 ?
O2WA O2WB K1 N7 -31.2(12) . . . 2_655 ?
O2WA O2WB K1 O1W -144.0(13) . . . 2 ?
O2WA O2WB K1 C18 37.9(12) . . . 2_655 ?
O2WA O2WB K1 C19 -11.5(12) . . . 2_655 ?
O2WB O2WA K1 O30 -35.7(14) . . . 1_544 ?
O2WB O2WA K1 N9 90.3(12) . . . 2 ?
O2WB O2WA K1 N6 -121.0(12) . . . 2_655 ?
O2WB O2WA K1 N7 146.6(13) . . . 2_655 ?
O2WB O2WA K1 O1W 31.0(12) . . . 2 ?
O2WB O2WA K1 C18 -141.9(13) . . . 2_655 ?
O2WB O2WA K1 C19 168.1(13) . . . 2_655 ?
