#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306360.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_4306360
loop_
_publ_author_name
'Ghenadie Novitchi'
'Fabrice Riblet'
'Rosario Scopelliti'
'Lothar Helm'
'Aurelian Gulea'
'André E. Merbach'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCIB
BCH 3108 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       lothar.helm@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 71'
_publ_contact_author_name        'Lothar Helm'
_publ_contact_author_phone       '+41 21 693 98 75'
_publ_section_title
;
Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of
3d Heterometallic and Mixed Valence μ3-oxo Trinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10587
_journal_page_last               10599
_journal_paper_doi               10.1021/ic801206m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C55.45 H58.05 Fe2 Mn N6.65 O13'
_chemical_formula_weight         1192.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 98.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.310(5)
_cell_length_b                   26.330(5)
_cell_length_c                   11.114(3)
_cell_measurement_reflns_used    2190
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.3128
_cell_measurement_theta_min      1.27385
_cell_volume                     5873(2)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'marresearch, mar345'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'marrsearch, mar345'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19147
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2473
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0839
_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)+(0.1382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                2453
_reflns_number_total             5311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801206m_si_002_2.cif
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        5872(3)
_cod_database_code               4306360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.30709(4) -0.06254(4) 0.33068(10) 0.0593(4) Uani 1 1 d U . .
Mn1 Mn 0.16319(6) 0.0000 0.29101(12) 0.0437(4) Uani 1 2 d SU . .
O1 O 0.1543(2) -0.05537(17) 0.1556(5) 0.0642(12) Uani 1 1 d U A .
O2 O 0.2513(2) -0.09623(17) 0.1839(5) 0.0769(14) Uani 1 1 d U A .
O5 O 0.3746(2) -0.04202(17) 0.2169(4) 0.0617(12) Uani 1 1 d U . .
O3A O 0.1538(19) -0.0591(16) 0.430(3) 0.078(5) Uani 0.50 1 d PU A 1
O4A O 0.2476(16) -0.1032(13) 0.447(4) 0.107(5) Uani 0.50 1 d PU A 1
C25A C 0.1867(10) -0.1005(7) 0.4438(19) 0.066(5) Uani 0.50 1 d PU A 1
C26A C 0.1549(10) -0.1394(8) 0.519(2) 0.119(9) Uani 0.50 1 d PU A 1
H26A H 0.1365 -0.1219 0.5845 0.179 Uiso 0.50 1 calc PR A 1
H26B H 0.1887 -0.1639 0.5550 0.179 Uiso 0.50 1 calc PR A 1
H26C H 0.1191 -0.1573 0.4668 0.179 Uiso 0.50 1 calc PR A 1
O3B O 0.1557(16) -0.0524(14) 0.412(3) 0.072(5) Uani 0.50 1 d PU A 2
O4B O 0.2547(14) -0.0942(11) 0.437(3) 0.090(4) Uani 0.50 1 d PU A 2
C25B C 0.2005(9) -0.0810(7) 0.4886(17) 0.056(4) Uani 0.50 1 d PU A 2
C26B C 0.1833(10) -0.1093(8) 0.595(2) 0.103(7) Uani 0.50 1 d PU A 2
H26D H 0.1924 -0.1456 0.5854 0.154 Uiso 0.50 1 calc PR A 2
H26E H 0.1359 -0.1046 0.5997 0.154 Uiso 0.50 1 calc PR A 2
H26F H 0.2102 -0.0966 0.6695 0.154 Uiso 0.50 1 calc PR A 2
O6 O 0.3762(3) -0.0426(3) 0.4784(5) 0.0911(17) Uani 1 1 d U A .
O7 O 0.2610(3) 0.0000 0.3189(6) 0.0541(14) Uani 1 2 d SU . .
N1 N 0.0504(2) 0.0017(4) 0.2622(6) 0.0519(18) Uani 1 2 d SGU A -1
C1 C 0.0148(3) -0.0147(3) 0.1522(5) 0.052(4) Uani 0.50 1 d PGU A -1
H1 H 0.0377 -0.0255 0.0884 0.063 Uiso 0.50 1 calc PR A -1
C2 C -0.0545(3) -0.0153(3) 0.1356(5) 0.052(4) Uani 0.50 1 d PGU A -1
H2 H -0.0788 -0.0266 0.0605 0.062 Uiso 0.50 1 calc PR A -1
C3 C -0.0880(2) 0.0004(5) 0.2290(6) 0.060(2) Uani 1 2 d SGU A -1
C4 C -0.0524(3) 0.0168(4) 0.3390(5) 0.067(6) Uani 0.50 1 d PGU A -1
H4 H -0.0753 0.0276 0.4028 0.080 Uiso 0.50 1 calc PR A -1
C5 C 0.0169(3) 0.0175(4) 0.3555(5) 0.062(4) Uani 0.50 1 d PGU A -1
H5 H 0.0412 0.0287 0.4307 0.074 Uiso 0.50 1 calc PR A -1
C6 C -0.1630(3) 0.0118(4) 0.2118(7) 0.048(4) Uani 0.50 1 d PGU A -1
C7 C -0.1993(4) 0.0134(5) 0.0952(6) 0.094(9) Uani 0.50 1 d PGU A -1
H7 H -0.1773 0.0094 0.0263 0.112 Uiso 0.50 1 calc PR A -1
C8 C -0.2678(4) 0.0211(6) 0.0794(6) 0.096(8) Uani 0.50 1 d PGU A -1
H8 H -0.2926 0.0222 -0.0003 0.115 Uiso 0.50 1 calc PR A -1
C9 C -0.3000(3) 0.0270(5) 0.1802(8) 0.139(15) Uani 0.50 1 d PGU A -1
H9 H -0.3468 0.0323 0.1693 0.167 Uiso 0.50 1 calc PR A -1
C10 C -0.2637(4) 0.0253(5) 0.2968(7) 0.098(7) Uani 0.50 1 d PGU A -1
H10 H -0.2857 0.0294 0.3657 0.118 Uiso 0.50 1 calc PR A -1
C11 C -0.1952(4) 0.0177(4) 0.3126(6) 0.081(8) Uani 0.50 1 d PGU A -1
H11 H -0.1703 0.0166 0.3924 0.097 Uiso 0.50 1 calc PR A -1
N2 N 0.3641(3) -0.1355(2) 0.3408(7) 0.0813(19) Uani 1 1 d U A .
C12 C 0.4296(4) -0.1349(3) 0.3529(9) 0.090(3) Uani 1 1 d U . .
H12 H 0.4526 -0.1038 0.3723 0.108 Uiso 1 1 calc R A .
C13 C 0.4666(4) -0.1791(3) 0.3380(10) 0.099(3) Uani 1 1 d U A .
H13 H 0.5137 -0.1771 0.3446 0.119 Uiso 1 1 calc R . .
C14 C 0.4360(4) -0.2242(3) 0.3144(10) 0.093(3) Uani 1 1 d U . .
C15 C 0.3669(4) -0.2244(3) 0.3019(13) 0.124(4) Uani 1 1 d U A .
H15 H 0.3429 -0.2550 0.2823 0.148 Uiso 1 1 calc R . .
C16 C 0.3334(4) -0.1804(3) 0.3178(12) 0.113(4) Uani 1 1 d U . .
H16 H 0.2863 -0.1817 0.3123 0.136 Uiso 1 1 calc R A .
C17A C 0.4718(6) -0.2723(5) 0.3062(15) 0.082(5) Uani 0.50 1 d PGU A 1
C18A C 0.5373(7) -0.2765(5) 0.3639(14) 0.114(7) Uani 0.50 1 d PGU A 1
H18A H 0.5569 -0.2500 0.4152 0.136 Uiso 0.50 1 calc PR A 1
C19A C 0.5742(6) -0.3196(5) 0.3465(16) 0.121(7) Uani 0.50 1 d PGU A 1
H19A H 0.6190 -0.3225 0.3859 0.146 Uiso 0.50 1 calc PR A 1
C20A C 0.5456(7) -0.3585(4) 0.2714(18) 0.117(9) Uani 0.50 1 d PGU A 1
H20A H 0.5708 -0.3880 0.2595 0.140 Uiso 0.50 1 calc PR A 1
C21A C 0.4801(8) -0.3543(5) 0.2137(16) 0.121(10) Uani 0.50 1 d PGU A 1
H21A H 0.4605 -0.3808 0.1624 0.145 Uiso 0.50 1 calc PR A 1
C22A C 0.4432(6) -0.3112(5) 0.2311(15) 0.088(6) Uani 0.50 1 d PGU A 1
H22A H 0.3984 -0.3083 0.1917 0.106 Uiso 0.50 1 calc PR A 1
C17B C 0.4737(8) -0.2687(5) 0.2668(19) 0.107(8) Uani 0.50 1 d PGU A 2
C18B C 0.5270(9) -0.2632(5) 0.203(2) 0.186(16) Uani 0.50 1 d PGU A 2
H18B H 0.5385 -0.2305 0.1767 0.223 Uiso 0.50 1 calc PR A 2
C19B C 0.5635(10) -0.3055(6) 0.178(3) 0.24(2) Uani 0.50 1 d PGU A 2
H19B H 0.6000 -0.3017 0.1345 0.289 Uiso 0.50 1 calc PR A 2
C20B C 0.5468(10) -0.3533(5) 0.217(2) 0.185(19) Uani 0.50 1 d PGU A 2
H20B H 0.5717 -0.3822 0.1995 0.222 Uiso 0.50 1 calc PR A 2
C21B C 0.4934(10) -0.3588(5) 0.280(2) 0.147(13) Uani 0.50 1 d PGU A 2
H21B H 0.4819 -0.3915 0.3067 0.176 Uiso 0.50 1 calc PR A 2
C22B C 0.4569(8) -0.3166(6) 0.3054(19) 0.125(11) Uani 0.50 1 d PGU A 2
H22B H 0.4204 -0.3204 0.3490 0.150 Uiso 0.50 1 calc PR A 2
C23 C 0.1931(4) -0.0890(3) 0.1284(9) 0.084(3) Uani 1 1 d U . .
C24 C 0.1699(5) -0.1228(5) 0.0228(13) 0.173(7) Uani 1 1 d U A .
H24A H 0.1211 -0.1241 0.0090 0.259 Uiso 1 1 calc R . .
H24B H 0.1876 -0.1571 0.0401 0.259 Uiso 1 1 calc R . .
H24C H 0.1856 -0.1096 -0.0501 0.259 Uiso 1 1 calc R . .
C27 C 0.3923(4) 0.0000 0.1833(9) 0.055(2) Uani 1 2 d SU . .
C28 C 0.4399(5) 0.0000 0.0933(10) 0.073(3) Uani 1 2 d SU A .
H28A H 0.4174 0.0127 0.0148 0.110 Uiso 0.50 1 calc PR . .
H28B H 0.4558 -0.0347 0.0832 0.110 Uiso 0.50 1 calc PR . .
H28C H 0.4780 0.0220 0.1229 0.110 Uiso 0.50 1 calc PR . .
C29 C 0.3957(5) 0.0000 0.5212(11) 0.083(3) Uani 1 2 d SU . .
C30 C 0.4457(5) 0.0000 0.6360(12) 0.105(4) Uani 1 2 d SU A .
H30A H 0.4481 -0.0340 0.6723 0.158 Uiso 0.50 1 calc PR . .
H30B H 0.4320 0.0245 0.6938 0.158 Uiso 0.50 1 calc PR . .
H30C H 0.4896 0.0095 0.6168 0.158 Uiso 0.50 1 calc PR . .
C31 C 0.6273(19) -0.1474(10) -0.021(3) 0.171(16) Uiso 0.65 1 d PDU B 1
C32 C 0.584(2) -0.1292(17) 0.066(4) 0.31(2) Uiso 0.65 1 d PDU B 1
N3 N 0.5701(15) -0.1145(14) 0.160(3) 0.297(15) Uiso 0.65 1 d PDU B 1
C33 C 0.659(4) -0.176(3) 0.359(5) 0.39(4) Uiso 0.55 1 d PDU C 2
C34 C 0.6953(16) -0.2090(12) 0.283(3) 0.182(11) Uiso 0.55 1 d PDU C 2
N4 N 0.7122(15) -0.2227(12) 0.191(3) 0.233(13) Uiso 0.55 1 d PDU C 2
C35 C 0.6519(17) -0.1511(10) 0.330(3) 0.143(6) Uiso 0.45 1 d PDU D 3
C36 C 0.6797(17) -0.2001(11) 0.381(3) 0.143(6) Uiso 0.45 1 d PDU D 3
N5 N 0.7093(11) -0.2376(9) 0.409(2) 0.143(6) Uiso 0.45 1 d PDU D 3
C37 C 0.6782(7) -0.1915(10) 0.029(2) 0.109(9) Uiso 0.35 1 d PGU E 4
C38 C 0.6438(10) -0.1486(8) -0.019(2) 0.15(3) Uiso 0.35 1 d PGU E 4
C39 C 0.5747(10) -0.1474(7) -0.033(2) 0.095(8) Uiso 0.35 1 d PGU E 4
C40 C 0.5398(7) -0.1891(9) 0.001(2) 0.131(11) Uiso 0.35 1 d PGU . 4
C41 C 0.5741(11) -0.2320(7) 0.049(2) 0.110(9) Uiso 0.35 1 d PGU E 4
C42 C 0.6433(11) -0.2332(7) 0.063(2) 0.137(12) Uiso 0.35 1 d PGU E 4
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Fe1 O4B 96.2(9) . . ?
O7 Fe1 O2 96.6(2) . . ?
O4B Fe1 O2 90.6(12) . . ?
O7 Fe1 O6 95.9(2) . . ?
O4B Fe1 O6 89.7(12) . . ?
O2 Fe1 O6 167.3(2) . . ?
O7 Fe1 O5 95.6(2) . . ?
O4B Fe1 O5 168.2(9) . . ?
O2 Fe1 O5 87.9(2) . . ?
O6 Fe1 O5 89.2(2) . . ?
O7 Fe1 O4A 98.9(9) . . ?
O4B Fe1 O4A 3(2) . . ?
O2 Fe1 O4A 88.3(12) . . ?
O6 Fe1 O4A 91.4(12) . . ?
O5 Fe1 O4A 165.3(10) . . ?
O7 Fe1 N2 178.0(2) . . ?
O4B Fe1 N2 85.8(9) . . ?
O2 Fe1 N2 83.5(2) . . ?
O6 Fe1 N2 83.9(3) . . ?
O5 Fe1 N2 82.5(2) . . ?
O4A Fe1 N2 83.0(9) . . ?
O3B Mn1 O3B 90(3) . 6 ?
O3B Mn1 O7 94.4(10) . . ?
O3B Mn1 O7 94.4(10) 6 . ?
O3B Mn1 O1 170.6(10) . 6 ?
O3B Mn1 O1 89.8(14) 6 6 ?
O7 Mn1 O1 95.03(18) . 6 ?
O3B Mn1 O1 89.8(14) . . ?
O3B Mn1 O1 170.6(10) 6 . ?
O7 Mn1 O1 95.03(18) . . ?
O1 Mn1 O1 88.8(3) 6 . ?
O3B Mn1 O3A 1(2) . . ?
O3B Mn1 O3A 89.6(4) 6 . ?
O7 Mn1 O3A 94.8(10) . . ?
O1 Mn1 O3A 170.2(10) 6 . ?
O1 Mn1 O3A 90.2(14) . . ?
O3B Mn1 O3A 89.6(4) . 6 ?
O3B Mn1 O3A 1(2) 6 6 ?
O7 Mn1 O3A 94.8(10) . 6 ?
O1 Mn1 O3A 90.2(14) 6 6 ?
O1 Mn1 O3A 170.2(10) . 6 ?
O3A Mn1 O3A 89(3) . 6 ?
O3B Mn1 N1 85.8(10) . . ?
O3B Mn1 N1 84.2(10) 6 . ?
O7 Mn1 N1 178.5(3) . . ?
O1 Mn1 N1 84.8(3) 6 . ?
O1 Mn1 N1 86.4(3) . . ?
O3A Mn1 N1 85.4(10) . . ?
O3A Mn1 N1 83.7(10) 6 . ?
C23 O1 Mn1 132.9(5) . . ?
C23 O2 Fe1 133.5(5) . . ?
C27 O5 Fe1 131.8(5) . . ?
C25A O3A Mn1 126(2) . . ?
C25A O4A Fe1 127(2) . . ?
O4A C25A O3A 124(3) . . ?
O4A C25A C26A 117(2) . . ?
O3A C25A C26A 112(2) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B O3B Mn1 135(2) . . ?
C25B O4B Fe1 135.7(18) . . ?
O4B C25B O3B 112(2) . . ?
O4B C25B C26B 120.8(18) . . ?
O3B C25B C26B 123.7(18) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29 O6 Fe1 131.7(7) . . ?
Fe1 O7 Fe1 121.4(3) . 6 ?
Fe1 O7 Mn1 119.30(15) . . ?
Fe1 O7 Mn1 119.29(15) 6 . ?
C1 N1 C5 120.0 . . ?
C1 N1 Mn1 119.8(4) . . ?
C5 N1 Mn1 120.1(3) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 114.9(6) . . ?
C2 C3 C6 123.8(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 119.7(5) . . ?
C11 C6 C3 120.2(5) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C12 N2 C16 117.6(7) . . ?
C12 N2 Fe1 120.1(6) . . ?
C16 N2 Fe1 121.7(5) . . ?
N2 C12 C13 121.8(8) . . ?
N2 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 116.9(8) . . ?
C13 C14 C17A 123.6(9) . . ?
C15 C14 C17A 119.4(9) . . ?
C13 C14 C17B 120.0(9) . . ?
C15 C14 C17B 120.7(11) . . ?
C17A C14 C17B 17.2(9) . . ?
C16 C15 C14 119.9(9) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N2 C16 C15 123.0(8) . . ?
N2 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C14 119.2(10) . . ?
C22A C17A C14 120.4(10) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B C14 124.2(11) . . ?
C22B C17B C14 115.3(11) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
O1 C23 O2 124.5(7) . . ?
O1 C23 C24 118.5(8) . . ?
O2 C23 C24 117.0(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C27 O5 126.5(8) 6 . ?
O5 C27 C28 116.7(4) 6 . ?
O5 C27 C28 116.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 O6 126.1(12) 6 . ?
O6 C29 C30 116.9(6) 6 . ?
O6 C29 C30 116.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C32 C31 158(5) . . ?
N4 C34 C33 155(4) . . ?
N5 C36 C35 169(4) . . ?
C38 C37 C42 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 C40 123.3(10) . 2_655 ?
C41 C40 C40 116.5(13) . 2_655 ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
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 O7 1.888(3) . ?
Fe1 O4B 1.898(17) . ?
Fe1 O2 2.041(6) . ?
Fe1 O6 2.057(6) . ?
Fe1 O5 2.074(4) . ?
Fe1 O4A 2.179(17) . ?
Fe1 N2 2.238(6) . ?
Mn1 O3B 1.95(2) . ?
Mn1 O3B 1.95(2) 6 ?
Mn1 O7 1.964(6) . ?
Mn1 O1 2.083(5) 6 ?
Mn1 O1 2.083(5) . ?
Mn1 O3A 2.220(19) . ?
Mn1 O3A 2.22(2) 6 ?
Mn1 N1 2.263(4) . ?
O1 C23 1.253(8) . ?
O2 C23 1.260(9) . ?
O5 C27 1.239(6) . ?
O3A C25A 1.28(4) . ?
O4A C25A 1.23(3) . ?
C25A C26A 1.53(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
O3B C25B 1.37(3) . ?
O4B C25B 1.37(3) . ?
C25B C26B 1.48(2) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
O6 C29 1.259(8) . ?
O7 Fe1 1.888(3) 6 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C6 1.534(7) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
N2 C12 1.317(9) . ?
N2 C16 1.343(11) . ?
C12 C13 1.409(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.346(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(11) . ?
C14 C17A 1.471(12) . ?
C14 C17B 1.538(15) . ?
C15 C16 1.368(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23 C24 1.491(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 O5 1.239(6) 6 ?
C27 C28 1.495(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O6 1.259(8) 6 ?
C29 C30 1.503(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.479(18) . ?
C32 N3 1.190(18) . ?
C33 C34 1.485(17) . ?
C34 N4 1.190(17) . ?
C35 C36 1.482(17) . ?
C36 N5 1.174(16) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C40 1.61(3) 2_655 ?
C41 C42 1.3900 . ?
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
O3B Mn1 O1 C23 -73.3(12) . . . . ?
O3B Mn1 O1 C23 -162(8) 6 . . . ?
O7 Mn1 O1 C23 21.1(8) . . . . ?
O1 Mn1 O1 C23 116.0(7) 6 . . . ?
O3A Mn1 O1 C23 -73.8(12) . . . . ?
O3A Mn1 O1 C23 -160(8) 6 . . . ?
N1 Mn1 O1 C23 -159.1(8) . . . . ?
O7 Fe1 O2 C23 -23.0(8) . . . . ?
O4B Fe1 O2 C23 73.3(11) . . . . ?
O6 Fe1 O2 C23 164.5(10) . . . . ?
O5 Fe1 O2 C23 -118.4(8) . . . . ?
O4A Fe1 O2 C23 75.8(12) . . . . ?
N2 Fe1 O2 C23 159.0(8) . . . . ?
O7 Fe1 O5 C27 19.2(8) . . . . ?
O4B Fe1 O5 C27 -162(6) . . . . ?
O2 Fe1 O5 C27 115.6(7) . . . . ?
O6 Fe1 O5 C27 -76.7(7) . . . . ?
O4A Fe1 O5 C27 -169(5) . . . . ?
N2 Fe1 O5 C27 -160.7(8) . . . . ?
O3B Mn1 O3A C25A 2(100) . . . . ?
O3B Mn1 O3A C25A -140(4) 6 . . . ?
O7 Mn1 O3A C25A -45(4) . . . . ?
O1 Mn1 O3A C25A 134(6) 6 . . . ?
O1 Mn1 O3A C25A 50(4) . . . . ?
O3A Mn1 O3A C25A -140(3) 6 . . . ?
N1 Mn1 O3A C25A 136(4) . . . . ?
O7 Fe1 O4A C25A 37(4) . . . . ?
O4B Fe1 O4A C25A 74(32) . . . . ?
O2 Fe1 O4A C25A -59(4) . . . . ?
O6 Fe1 O4A C25A 134(4) . . . . ?
O5 Fe1 O4A C25A -134(3) . . . . ?
N2 Fe1 O4A C25A -143(4) . . . . ?
Fe1 O4A C25A O3A -41(6) . . . . ?
Fe1 O4A C25A C26A 170(2) . . . . ?
Mn1 O3A C25A O4A 47(5) . . . . ?
Mn1 O3A C25A C26A -163(3) . . . . ?
O3B Mn1 O3B C25B -96(4) 6 . . . ?
O7 Mn1 O3B C25B -2(4) . . . . ?
O1 Mn1 O3B C25B 175(4) 6 . . . ?
O1 Mn1 O3B C25B 93(4) . . . . ?
O3A Mn1 O3B C25B -134(100) . . . . ?
O3A Mn1 O3B C25B -96(4) 6 . . . ?
N1 Mn1 O3B C25B 180(4) . . . . ?
O7 Fe1 O4B C25B 2(4) . . . . ?
O2 Fe1 O4B C25B -95(4) . . . . ?
O6 Fe1 O4B C25B 98(4) . . . . ?
O5 Fe1 O4B C25B -177(3) . . . . ?
O4A Fe1 O4B C25B -142(37) . . . . ?
N2 Fe1 O4B C25B -178(4) . . . . ?
Fe1 O4B C25B O3B 37(5) . . . . ?
Fe1 O4B C25B C26B -163(3) . . . . ?
Mn1 O3B C25B O4B -36(5) . . . . ?
Mn1 O3B C25B C26B 164(3) . . . . ?
O7 Fe1 O6 C29 -20.5(9) . . . . ?
O4B Fe1 O6 C29 -116.7(12) . . . . ?
O2 Fe1 O6 C29 152.0(10) . . . . ?
O5 Fe1 O6 C29 75.0(9) . . . . ?
O4A Fe1 O6 C29 -119.6(13) . . . . ?
N2 Fe1 O6 C29 157.5(9) . . . . ?
O4B Fe1 O7 Fe1 135.3(13) . . . 6 ?
O2 Fe1 O7 Fe1 -133.4(4) . . . 6 ?
O6 Fe1 O7 Fe1 45.0(4) . . . 6 ?
O5 Fe1 O7 Fe1 -44.8(4) . . . 6 ?
O4A Fe1 O7 Fe1 137.3(13) . . . 6 ?
N2 Fe1 O7 Fe1 -40(9) . . . 6 ?
O4B Fe1 O7 Mn1 -45.8(13) . . . . ?
O2 Fe1 O7 Mn1 45.5(4) . . . . ?
O6 Fe1 O7 Mn1 -136.1(3) . . . . ?
O5 Fe1 O7 Mn1 134.1(3) . . . . ?
O4A Fe1 O7 Mn1 -43.8(13) . . . . ?
N2 Fe1 O7 Mn1 139(8) . . . . ?
O3B Mn1 O7 Fe1 45.3(14) . . . . ?
O3B Mn1 O7 Fe1 135.8(14) 6 . . . ?
O1 Mn1 O7 Fe1 -134.1(3) 6 . . . ?
O1 Mn1 O7 Fe1 -44.8(4) . . . . ?
O3A Mn1 O7 Fe1 45.8(14) . . . . ?
O3A Mn1 O7 Fe1 135.3(14) 6 . . . ?
N1 Mn1 O7 Fe1 141(11) . . . . ?
O3B Mn1 O7 Fe1 -135.8(14) . . . 6 ?
O3B Mn1 O7 Fe1 -45.3(14) 6 . . 6 ?
O1 Mn1 O7 Fe1 44.8(4) 6 . . 6 ?
O1 Mn1 O7 Fe1 134.1(3) . . . 6 ?
O3A Mn1 O7 Fe1 -135.3(14) . . . 6 ?
O3A Mn1 O7 Fe1 -45.8(14) 6 . . 6 ?
N1 Mn1 O7 Fe1 -40(11) . . . 6 ?
O3B Mn1 N1 C1 -113.0(15) . . . . ?
O3B Mn1 N1 C1 156.5(15) 6 . . . ?
O7 Mn1 N1 C1 151(11) . . . . ?
O1 Mn1 N1 C1 66.2(5) 6 . . . ?
O1 Mn1 N1 C1 -22.9(5) . . . . ?
O3A Mn1 N1 C1 -113.4(15) . . . . ?
O3A Mn1 N1 C1 157.0(15) 6 . . . ?
O3B Mn1 N1 C5 64.8(15) . . . . ?
O3B Mn1 N1 C5 -25.7(15) 6 . . . ?
O7 Mn1 N1 C5 -31(12) . . . . ?
O1 Mn1 N1 C5 -116.0(5) 6 . . . ?
O1 Mn1 N1 C5 154.9(5) . . . . ?
O3A Mn1 N1 C5 64.4(14) . . . . ?
O3A Mn1 N1 C5 -25.2(15) 6 . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Mn1 N1 C1 C2 177.8(8) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 166.7(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C3 C4 C5 -167.8(10) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Mn1 N1 C5 C4 -177.8(8) . . . . ?
C4 C3 C6 C7 158.1(6) . . . . ?
C2 C3 C6 C7 -9.2(12) . . . . ?
C4 C3 C6 C11 -25.2(11) . . . . ?
C2 C3 C6 C11 167.5(7) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 176.7(10) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 -176.7(10) . . . . ?
O7 Fe1 N2 C12 38(9) . . . . ?
O4B Fe1 N2 C12 -137.2(14) . . . . ?
O2 Fe1 N2 C12 131.8(7) . . . . ?
O6 Fe1 N2 C12 -47.0(7) . . . . ?
O5 Fe1 N2 C12 43.0(7) . . . . ?
O4A Fe1 N2 C12 -139.2(14) . . . . ?
O7 Fe1 N2 C16 -132(8) . . . . ?
O4B Fe1 N2 C16 52.3(15) . . . . ?
O2 Fe1 N2 C16 -38.7(8) . . . . ?
O6 Fe1 N2 C16 142.5(8) . . . . ?
O5 Fe1 N2 C16 -127.5(8) . . . . ?
O4A Fe1 N2 C16 50.3(14) . . . . ?
C16 N2 C12 C13 2.4(15) . . . . ?
Fe1 N2 C12 C13 -168.5(8) . . . . ?
N2 C12 C13 C14 -2.1(16) . . . . ?
C12 C13 C14 C15 2.0(16) . . . . ?
C12 C13 C14 C17A -175.6(12) . . . . ?
C12 C13 C14 C17B 164.6(12) . . . . ?
C13 C14 C15 C16 -2.2(18) . . . . ?
C17A C14 C15 C16 175.4(12) . . . . ?
C17B C14 C15 C16 -164.7(13) . . . . ?
C12 N2 C16 C15 -2.7(17) . . . . ?
Fe1 N2 C16 C15 168.0(9) . . . . ?
C14 C15 C16 N2 2.7(19) . . . . ?
C13 C14 C17A C18A 22.8(16) . . . . ?
C15 C14 C17A C18A -154.7(11) . . . . ?
C17B C14 C17A C18A 106(4) . . . . ?
C13 C14 C17A C22A -150.2(12) . . . . ?
C15 C14 C17A C22A 32.3(16) . . . . ?
C17B C14 C17A C22A -67(4) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C14 C17A C18A C19A -173.1(13) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C14 C17A C22A C21A 173.0(13) . . . . ?
C13 C14 C17B C18B -25.3(19) . . . . ?
C15 C14 C17B C18B 136.7(14) . . . . ?
C17A C14 C17B C18B -133(4) . . . . ?
C13 C14 C17B C22B 146.5(12) . . . . ?
C15 C14 C17B C22B -51.6(17) . . . . ?
C17A C14 C17B C22B 39(3) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C14 C17B C18B C19B 171.4(19) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C14 C17B C22B C21B -172.1(17) . . . . ?
Mn1 O1 C23 O2 -0.1(14) . . . . ?
Mn1 O1 C23 C24 -179.8(8) . . . . ?
Fe1 O2 C23 O1 0.7(14) . . . . ?
Fe1 O2 C23 C24 -179.6(8) . . . . ?
Fe1 O5 C27 O5 3.8(15) . . . 6 ?
Fe1 O5 C27 C28 -176.4(6) . . . . ?
Fe1 O6 C29 O6 -1.0(18) . . . 6 ?
Fe1 O6 C29 C30 177.3(6) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C40 174(3) . . . 2_655 ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C40 C41 C42 -174(3) 2_655 . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
