#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018432.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_7018432
loop_
_publ_author_name
'Peresypkina, Eugenia V.'
'Vostrikova, Kira E.'
_publ_section_title
;
 2[Mn(acacen)](+) + 1[Fe(CN)(5)NO](-) polynuclear heterobimetallic
 coordination compounds of different dimensionality in the solid state.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4100
_journal_page_last               4106
_journal_paper_doi               10.1039/c2dt11983h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H44 Fe Mn2 N10 O6'
_chemical_formula_structural
'[Mn (C12 H18 N2 O2)]2 [Fe (N O) (C N)5] (C3 H7 O H)'
_chemical_formula_sum            'C32 H44 Fe Mn2 N10 O6'
_chemical_formula_weight         830.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8861(6)
_cell_length_b                   12.6888(6)
_cell_length_c                   16.0244(9)
_cell_measurement_reflns_used    4603
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.3438
_cell_measurement_theta_min      2.6663
_cell_volume                     1916.57(18)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0290
_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)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                5111
_reflns_number_total             5791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11983h.txt
_cod_data_source_block           compound_4
_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 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7018432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Fe1 Fe 0.67277(5) 0.54031(3) 0.23771(3) 0.01701(10) Uani 1 1 d .
Mn1 Mn 0.63708(5) 0.87063(4) 0.05195(3) 0.01793(11) Uani 1 1 d .
Mn2 Mn 1.16618(5) 0.60934(4) 0.48052(3) 0.02002(12) Uani 1 1 d .
O1S O 1.4012(3) 0.6617(2) 0.56596(16) 0.0324(6) Uani 1 1 d .
H1 H 1.406(4) 0.709(4) 0.603(3) 0.050 Uiso 1 1 d .
C1S C 1.5188(5) 0.6812(5) 0.5320(4) 0.0725(18) Uani 1 1 d .
H1SA H 1.4692 0.7033 0.4704 0.087 Uiso 1 1 calc R
C2S C 1.5769(6) 0.5747(5) 0.5188(4) 0.098(2) Uani 1 1 d .
H2SA H 1.6542 0.5837 0.4929 0.148 Uiso 1 1 calc R
H2SB H 1.5014 0.5322 0.4796 0.148 Uiso 1 1 calc R
H2SC H 1.6130 0.5389 0.5754 0.148 Uiso 1 1 calc R
C3S C 1.6015(9) 0.7637(8) 0.5628(7) 0.220(7) Uani 1 1 d .
H3SA H 1.5762 0.7941 0.6124 0.330 Uiso 1 1 calc R
H3SB H 1.5882 0.8168 0.5166 0.330 Uiso 1 1 calc R
H3SC H 1.7009 0.7412 0.5822 0.330 Uiso 1 1 calc R
N11 N 1.1384(3) 0.7511(2) 0.42737(17) 0.0225(6) Uani 1 1 d .
N12 N 1.1131(3) 0.6777(2) 0.57629(17) 0.0212(6) Uani 1 1 d .
N21 N 0.6817(3) 0.7901(2) -0.04180(17) 0.0217(6) Uani 1 1 d .
N22 N 0.4573(3) 0.7889(2) 0.01460(17) 0.0220(6) Uani 1 1 d .
C11 C 1.2203(4) 0.5166(3) 0.2447(2) 0.0401(10) Uani 1 1 d .
H11B H 1.3135 0.4831 0.2676 0.060 Uiso 1 1 calc R
H11C H 1.2152 0.5543 0.1905 0.060 Uiso 1 1 calc R
H11D H 1.1461 0.4625 0.2328 0.060 Uiso 1 1 calc R
C12 C 1.1991(3) 0.5923(3) 0.3105(2) 0.0275(8) Uani 1 1 d .
C13 C 1.1535(4) 0.6931(3) 0.2889(2) 0.0325(9) Uani 1 1 d .
H13A H 1.1313 0.7118 0.2289 0.039 Uiso 1 1 calc R
C14 C 1.1359(4) 0.7732(3) 0.3472(2) 0.0295(8) Uani 1 1 d .
C15 C 1.1167(5) 0.8826(3) 0.3119(3) 0.0518(12) Uani 1 1 d .
H15A H 1.0394 0.9168 0.3282 0.078 Uiso 1 1 calc R
H15B H 1.0933 0.8804 0.2480 0.078 Uiso 1 1 calc R
H15C H 1.2047 0.9224 0.3364 0.078 Uiso 1 1 calc R
C16 C 1.1284(4) 0.8322(3) 0.4909(2) 0.0258(8) Uani 1 1 d .
H16A H 1.0736 0.8934 0.4599 0.031 Uiso 1 1 calc R
H16B H 1.2244 0.8569 0.5244 0.031 Uiso 1 1 calc R
C17 C 1.0555(4) 0.7851(3) 0.5521(2) 0.0289(8) Uani 1 1 d .
H17A H 1.0728 0.8293 0.6052 0.035 Uiso 1 1 calc R
H17B H 0.9519 0.7816 0.5230 0.035 Uiso 1 1 calc R
C18 C 1.0750(5) 0.6949(3) 0.7199(2) 0.0443(11) Uani 1 1 d .
H18A H 0.9780 0.7208 0.6938 0.066 Uiso 1 1 calc R
H18B H 1.1389 0.7548 0.7408 0.066 Uiso 1 1 calc R
H18C H 1.0779 0.6483 0.7692 0.066 Uiso 1 1 calc R
C19 C 1.1215(4) 0.6347(3) 0.6520(2) 0.0261(8) Uani 1 1 d .
C21 C 1.0257(3) 1.0202(3) 0.0719(2) 0.0322(9) Uani 1 1 d .
H21A H 0.9918 1.0928 0.0716 0.048 Uiso 1 1 calc R
H21B H 1.0890 1.0155 0.0353 0.048 Uiso 1 1 calc R
H21C H 1.0775 0.9995 0.1320 0.048 Uiso 1 1 calc R
C22 C 0.9004(3) 0.9472(3) 0.0361(2) 0.0235(8) Uani 1 1 d .
C23 C 0.8887(3) 0.8897(3) -0.0384(2) 0.0267(8) Uani 1 1 d .
H23A H 0.9572 0.9026 -0.0679 0.032 Uiso 1 1 calc R
C24 C 0.7837(4) 0.8132(3) -0.0752(2) 0.0235(8) Uani 1 1 d .
C25 C 0.7933(4) 0.7565(3) -0.1560(2) 0.0334(9) Uani 1 1 d .
H25A H 0.8008 0.6805 -0.1448 0.050 Uiso 1 1 calc R
H25B H 0.8773 0.7810 -0.1708 0.050 Uiso 1 1 calc R
H25C H 0.7081 0.7713 -0.2049 0.050 Uiso 1 1 calc R
C26 C 0.5824(4) 0.7030(3) -0.0740(2) 0.0307(9) Uani 1 1 d .
H26A H 0.6174 0.6389 -0.0389 0.037 Uiso 1 1 calc R
H26B H 0.5755 0.6876 -0.1357 0.037 Uiso 1 1 calc R
C27 C 0.4396(4) 0.7318(3) -0.0674(2) 0.0266(8) Uani 1 1 d .
H27A H 0.3890 0.7766 -0.1177 0.032 Uiso 1 1 calc R
H27B H 0.3827 0.6673 -0.0687 0.032 Uiso 1 1 calc R
C28 C 0.2265(4) 0.7225(3) 0.0165(2) 0.0334(9) Uani 1 1 d .
H28A H 0.2532 0.6480 0.0178 0.050 Uiso 1 1 calc R
H28B H 0.1786 0.7438 -0.0440 0.050 Uiso 1 1 calc R
H28C H 0.1622 0.7328 0.0519 0.050 Uiso 1 1 calc R
C29 C 0.3579(3) 0.7887(3) 0.0531(2) 0.0230(7) Uani 1 1 d .
C110 C 1.1737(3) 0.5316(3) 0.6746(2) 0.0300(8) Uani 1 1 d .
H11A H 1.1879 0.5098 0.7333 0.036 Uiso 1 1 calc R
C111 C 1.2056(4) 0.4605(3) 0.6195(2) 0.0276(8) Uani 1 1 d .
C112 C 1.2523(4) 0.3511(3) 0.6501(3) 0.0426(10) Uani 1 1 d .
H11E H 1.3301 0.3298 0.6277 0.064 Uiso 1 1 calc R
H11F H 1.1725 0.3024 0.6284 0.064 Uiso 1 1 calc R
H11G H 1.2847 0.3496 0.7143 0.064 Uiso 1 1 calc R
C210 C 0.3672(4) 0.8492(3) 0.1279(2) 0.0318(9) Uani 1 1 d .
H21D H 0.2983 0.8359 0.1570 0.038 Uiso 1 1 calc R
C211 C 0.4661(3) 0.9259(3) 0.1632(2) 0.0217(7) Uani 1 1 d .
C212 C 0.4513(4) 0.9929(3) 0.2383(2) 0.0324(9) Uani 1 1 d .
H21E H 0.5147 1.0539 0.2462 0.049 Uiso 1 1 calc R
H21F H 0.4765 0.9508 0.2921 0.049 Uiso 1 1 calc R
H21G H 0.3530 1.0172 0.2252 0.049 Uiso 1 1 calc R
O11 O 1.2307(2) 0.5546(2) 0.39014(14) 0.0288(6) Uani 1 1 d .
O12 O 1.1945(3) 0.47718(18) 0.53816(15) 0.0272(6) Uani 1 1 d .
O21 O 0.8130(2) 0.94513(18) 0.08238(14) 0.0227(5) Uani 1 1 d .
O22 O 0.5745(2) 0.94675(18) 0.13666(14) 0.0234(5) Uani 1 1 d .
N1 N 0.5653(3) 0.6100(2) 0.27738(16) 0.0223(6) Uani 1 1 d .
C41 C 0.8376(3) 0.5569(3) 0.3408(2) 0.0210(7) Uani 1 1 d .
C51 C 0.8014(3) 0.4636(3) 0.1875(2) 0.0215(7) Uani 1 1 d .
C61 C 0.7253(3) 0.6637(3) 0.1835(2) 0.0201(7) Uani 1 1 d .
C71 C 0.5361(3) 0.5123(2) 0.1247(2) 0.0195(7) Uani 1 1 d .
C81 C 0.6286(3) 0.4038(3) 0.2793(2) 0.0201(7) Uani 1 1 d .
O1 O 0.4937(3) 0.6637(2) 0.30322(17) 0.0381(7) Uani 1 1 d .
N41 N 0.9338(3) 0.5689(2) 0.40085(18) 0.0254(7) Uani 1 1 d .
N51 N 0.8730(3) 0.4170(2) 0.1582(2) 0.0319(7) Uani 1 1 d .
N61 N 0.7409(3) 0.7397(2) 0.14976(18) 0.0262(7) Uani 1 1 d .
N71 N 0.4605(3) 0.4950(2) 0.05701(18) 0.0243(7) Uani 1 1 d .
N81 N 0.6020(3) 0.3243(2) 0.30423(19) 0.0290(7) 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'
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_3
N1 Fe1 C61 91.75(14) .
N1 Fe1 C71 96.31(13) .
C61 Fe1 C71 86.25(13) .
N1 Fe1 C41 94.93(13) .
C61 Fe1 C41 91.38(14) .
C71 Fe1 C41 168.57(13) .
N1 Fe1 C81 96.20(14) .
C61 Fe1 C81 171.37(14) .
C71 Fe1 C81 89.53(13) .
C41 Fe1 C81 91.28(13) .
N1 Fe1 C51 177.26(15) .
C61 Fe1 C51 85.54(14) .
C71 Fe1 C51 83.15(13) .
C41 Fe1 C51 85.52(13) .
C81 Fe1 C51 86.49(14) .
O21 Mn1 O22 91.90(9) .
O21 Mn1 N21 93.16(10) .
O22 Mn1 N21 174.37(11) .
O21 Mn1 N22 176.61(11) .
O22 Mn1 N22 91.48(10) .
N21 Mn1 N22 83.45(11) .
O21 Mn1 N61 89.92(10) .
O22 Mn1 N61 93.12(10) .
N21 Mn1 N61 89.34(11) .
N22 Mn1 N61 90.19(10) .
O21 Mn1 N71 89.74(10) 2_655
O22 Mn1 N71 92.30(10) 2_655
N21 Mn1 N71 85.27(11) 2_655
N22 Mn1 N71 89.83(10) 2_655
N61 Mn1 N71 174.58(10) 2_655
O11 Mn2 O12 90.81(11) .
O11 Mn2 N12 174.24(12) .
O12 Mn2 N12 92.58(11) .
O11 Mn2 N11 92.25(11) .
O12 Mn2 N11 176.56(11) .
N12 Mn2 N11 84.24(11) .
O11 Mn2 N41 90.24(10) .
O12 Mn2 N41 92.78(10) .
N12 Mn2 N41 94.24(10) .
N11 Mn2 N41 88.77(10) .
O11 Mn2 O1S 92.65(9) .
O12 Mn2 O1S 89.53(10) .
N12 Mn2 O1S 82.73(10) .
N11 Mn2 O1S 88.77(10) .
N41 Mn2 O1S 176.27(10) .
C1S O1S Mn2 125.5(3) .
C1S O1S H1 106(3) .
Mn2 O1S H1 116(3) .
C3S C1S O1S 117.9(5) .
C3S C1S C2S 122.8(6) .
O1S C1S C2S 106.5(5) .
C3S C1S H1SA 102.0 .
O1S C1S H1SA 102.0 .
C2S C1S H1SA 102.0 .
C1S C2S H2SA 109.5 .
C1S C2S H2SB 109.5 .
H2SA C2S H2SB 109.5 .
C1S C2S H2SC 109.5 .
H2SA C2S H2SC 109.5 .
H2SB C2S H2SC 109.5 .
C1S C3S H3SA 109.5 .
C1S C3S H3SB 109.5 .
H3SA C3S H3SB 109.5 .
C1S C3S H3SC 109.5 .
H3SA C3S H3SC 109.5 .
H3SB C3S H3SC 109.5 .
C14 N11 C16 123.0(3) .
C14 N11 Mn2 125.3(2) .
C16 N11 Mn2 111.6(2) .
C19 N12 C17 122.5(3) .
C19 N12 Mn2 125.5(3) .
C17 N12 Mn2 111.9(2) .
C24 N21 C26 122.8(3) .
C24 N21 Mn1 124.9(2) .
C26 N21 Mn1 112.3(2) .
C29 N22 C27 121.3(3) .
C29 N22 Mn1 126.1(2) .
C27 N22 Mn1 112.5(2) .
C12 C11 H11B 109.5 .
C12 C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C12 C11 H11D 109.5 .
H11B C11 H11D 109.5 .
H11C C11 H11D 109.5 .
O11 C12 C13 123.6(3) .
O11 C12 C11 114.3(3) .
C13 C12 C11 122.1(3) .
C12 C13 C14 126.7(3) .
C12 C13 H13A 116.7 .
C14 C13 H13A 116.7 .
N11 C14 C13 121.4(3) .
N11 C14 C15 122.3(3) .
C13 C14 C15 116.3(3) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
N11 C16 C17 108.6(3) .
N11 C16 H16A 110.0 .
C17 C16 H16A 110.0 .
N11 C16 H16B 110.0 .
C17 C16 H16B 110.0 .
H16A C16 H16B 108.4 .
N12 C17 C16 108.3(3) .
N12 C17 H17A 110.0 .
C16 C17 H17A 110.0 .
N12 C17 H17B 110.0 .
C16 C17 H17B 110.0 .
H17A C17 H17B 108.4 .
C19 C18 H18A 109.5 .
C19 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C19 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N12 C19 C110 122.7(3) .
N12 C19 C18 120.5(3) .
C110 C19 C18 116.8(3) .
C22 C21 H21A 109.5 .
C22 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C22 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
O21 C22 C23 126.1(3) .
O21 C22 C21 113.9(3) .
C23 C22 C21 119.9(3) .
C22 C23 C24 125.9(3) .
C22 C23 H23A 117.1 .
C24 C23 H23A 117.1 .
N21 C24 C23 122.9(3) .
N21 C24 C25 119.9(3) .
C23 C24 C25 117.2(3) .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
N21 C26 C27 109.7(3) .
N21 C26 H26A 109.7 .
C27 C26 H26A 109.7 .
N21 C26 H26B 109.7 .
C27 C26 H26B 109.7 .
H26A C26 H26B 108.2 .
N22 C27 C26 109.0(3) .
N22 C27 H27A 109.9 .
C26 C27 H27A 109.9 .
N22 C27 H27B 109.9 .
C26 C27 H27B 109.9 .
H27A C27 H27B 108.3 .
C29 C28 H28A 109.5 .
C29 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C29 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
N22 C29 C210 122.4(3) .
N22 C29 C28 119.9(3) .
C210 C29 C28 117.6(3) .
C111 C110 C19 125.7(3) .
C111 C110 H11A 117.1 .
C19 C110 H11A 117.1 .
O12 C111 C110 125.4(3) .
O12 C111 C112 114.0(3) .
C110 C111 C112 120.6(3) .
C111 C112 H11E 109.5 .
C111 C112 H11F 109.5 .
H11E C112 H11F 109.5 .
C111 C112 H11G 109.5 .
H11E C112 H11G 109.5 .
H11F C112 H11G 109.5 .
C211 C210 C29 126.5(3) .
C211 C210 H21D 116.7 .
C29 C210 H21D 116.7 .
O22 C211 C210 124.4(3) .
O22 C211 C212 115.8(3) .
C210 C211 C212 119.8(3) .
C211 C212 H21E 109.5 .
C211 C212 H21F 109.5 .
H21E C212 H21F 109.5 .
C211 C212 H21G 109.5 .
H21E C212 H21G 109.5 .
H21F C212 H21G 109.5 .
C12 O11 Mn2 125.3(2) .
C111 O12 Mn2 126.3(2) .
C22 O21 Mn1 125.2(2) .
C211 O22 Mn1 127.4(2) .
O1 N1 Fe1 175.9(3) .
N41 C41 Fe1 178.5(3) .
N51 C51 Fe1 178.1(3) .
N61 C61 Fe1 172.3(3) .
N71 C71 Fe1 177.1(3) .
N81 C81 Fe1 179.3(3) .
C41 N41 Mn2 158.1(3) .
C61 N61 Mn1 147.0(3) .
C71 N71 Mn1 148.0(2) 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.650(3) .
Fe1 C61 1.935(4) .
Fe1 C71 1.938(3) .
Fe1 C41 1.951(3) .
Fe1 C81 1.952(3) .
Fe1 C51 1.957(4) .
Mn1 O21 1.909(2) .
Mn1 O22 1.914(2) .
Mn1 N21 1.973(3) .
Mn1 N22 1.988(3) .
Mn1 N61 2.302(3) .
Mn1 N71 2.336(3) 2_655
Mn2 O11 1.883(2) .
Mn2 O12 1.894(2) .
Mn2 N12 1.967(3) .
Mn2 N11 1.974(3) .
Mn2 N41 2.324(3) .
Mn2 O1S 2.407(3) .
O1S C1S 1.446(5) .
O1S H1 0.84(4) .
C1S C3S 1.329(9) .
C1S C2S 1.507(8) .
C1S H1SA 1.0000 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
N11 C14 1.308(4) .
N11 C16 1.472(4) .
N12 C19 1.310(4) .
N12 C17 1.483(4) .
N21 C24 1.309(4) .
N21 C26 1.466(4) .
N22 C29 1.308(4) .
N22 C27 1.465(4) .
C11 C12 1.487(5) .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C12 O11 1.309(4) .
C12 C13 1.366(5) .
C13 C14 1.426(5) .
C13 H13A 0.9500 .
C14 C15 1.489(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.504(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.511(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C110 1.413(5) .
C21 C22 1.514(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 O21 1.298(4) .
C22 C23 1.374(5) .
C23 C24 1.413(5) .
C23 H23A 0.9500 .
C24 C25 1.509(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.492(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.509(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C210 1.402(5) .
C110 C111 1.364(5) .
C110 H11A 0.9500 .
C111 O12 1.292(4) .
C111 C112 1.498(5) .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C210 C211 1.374(5) .
C210 H21D 0.9500 .
C211 O22 1.295(4) .
C211 C212 1.516(5) .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C212 H21G 0.9800 .
N1 O1 1.146(3) .
C41 N41 1.141(4) .
C51 N51 1.128(4) .
C61 N61 1.139(4) .
C71 N71 1.137(4) .
C81 N81 1.145(4) .
N71 Mn1 2.336(3) 2_645
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
O1S H1 N81 0.84(4) 2.10(4) 2.936(4) 175(4) 2_756
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_4
O11 Mn2 O1S C1S 22.5(4) . .
O12 Mn2 O1S C1S 113.3(4) . .
N12 Mn2 O1S C1S -154.0(4) . .
N11 Mn2 O1S C1S -69.7(4) . .
N41 Mn2 O1S C1S -118.4(15) . .
Mn2 O1S C1S C3S 138.3(8) . .
Mn2 O1S C1S C2S -79.1(5) . .
O11 Mn2 N11 C14 14.6(3) . .
O12 Mn2 N11 C14 167.6(18) . .
N12 Mn2 N11 C14 -170.0(3) . .
N41 Mn2 N11 C14 -75.6(3) . .
O1S Mn2 N11 C14 107.2(3) . .
O11 Mn2 N11 C16 -162.3(2) . .
O12 Mn2 N11 C16 -9(2) . .
N12 Mn2 N11 C16 13.2(2) . .
N41 Mn2 N11 C16 107.6(2) . .
O1S Mn2 N11 C16 -69.6(2) . .
O11 Mn2 N12 C19 -118.4(11) . .
O12 Mn2 N12 C19 7.7(3) . .
N11 Mn2 N12 C19 -171.0(3) . .
N41 Mn2 N12 C19 100.7(3) . .
O1S Mn2 N12 C19 -81.5(3) . .
O11 Mn2 N12 C17 63.9(12) . .
O12 Mn2 N12 C17 -170.1(2) . .
N11 Mn2 N12 C17 11.2(2) . .
N41 Mn2 N12 C17 -77.1(2) . .
O1S Mn2 N12 C17 100.7(2) . .
O21 Mn1 N21 C24 -14.7(3) . .
O22 Mn1 N21 C24 139.4(11) . .
N22 Mn1 N21 C24 165.2(3) . .
N61 Mn1 N21 C24 -104.5(3) . .
N71 Mn1 N21 C24 74.8(3) 2_655 .
O21 Mn1 N21 C26 168.3(2) . .
O22 Mn1 N21 C26 -37.7(13) . .
N22 Mn1 N21 C26 -11.9(2) . .
N61 Mn1 N21 C26 78.4(2) . .
N71 Mn1 N21 C26 -102.3(2) 2_655 .
O21 Mn1 N22 C29 176.2(17) . .
O22 Mn1 N22 C29 -8.8(3) . .
N21 Mn1 N22 C29 173.6(3) . .
N61 Mn1 N22 C29 84.3(3) . .
N71 Mn1 N22 C29 -101.1(3) 2_655 .
O21 Mn1 N22 C27 -8.1(19) . .
O22 Mn1 N22 C27 166.9(2) . .
N21 Mn1 N22 C27 -10.7(2) . .
N61 Mn1 N22 C27 -100.0(2) . .
N71 Mn1 N22 C27 74.6(2) 2_655 .
O11 C12 C13 C14 1.4(6) . .
C11 C12 C13 C14 -177.0(3) . .
C16 N11 C14 C13 176.6(3) . .
Mn2 N11 C14 C13 0.1(5) . .
C16 N11 C14 C15 -2.5(5) . .
Mn2 N11 C14 C15 -179.0(3) . .
C12 C13 C14 N11 -12.5(6) . .
C12 C13 C14 C15 166.6(4) . .
C14 N11 C16 C17 148.9(3) . .
Mn2 N11 C16 C17 -34.2(3) . .
C19 N12 C17 C16 149.7(3) . .
Mn2 N12 C17 C16 -32.5(3) . .
N11 C16 C17 N12 42.6(3) . .
C17 N12 C19 C110 178.7(3) . .
Mn2 N12 C19 C110 1.1(5) . .
C17 N12 C19 C18 -1.4(5) . .
Mn2 N12 C19 C18 -178.9(3) . .
O21 C22 C23 C24 -4.0(6) . .
C21 C22 C23 C24 175.0(3) . .
C26 N21 C24 C23 -173.1(3) . .
Mn1 N21 C24 C23 10.1(5) . .
C26 N21 C24 C25 6.4(5) . .
Mn1 N21 C24 C25 -170.4(2) . .
C22 C23 C24 N21 1.5(5) . .
C22 C23 C24 C25 -178.0(3) . .
C24 N21 C26 C27 -145.6(3) . .
Mn1 N21 C26 C27 31.6(3) . .
C29 N22 C27 C26 -153.7(3) . .
Mn1 N22 C27 C26 30.3(3) . .
N21 C26 C27 N22 -39.6(4) . .
C27 N22 C29 C210 -174.9(3) . .
Mn1 N22 C29 C210 0.4(5) . .
C27 N22 C29 C28 4.4(5) . .
Mn1 N22 C29 C28 179.8(2) . .
N12 C19 C110 C111 -8.0(6) . .
C18 C19 C110 C111 172.1(3) . .
C19 C110 C111 O12 0.9(6) . .
C19 C110 C111 C112 -176.4(3) . .
N22 C29 C210 C211 9.9(6) . .
C28 C29 C210 C211 -169.5(3) . .
C29 C210 C211 O22 -6.8(6) . .
C29 C210 C211 C212 172.9(3) . .
C13 C12 O11 Mn2 21.5(5) . .
C11 C12 O11 Mn2 -160.0(2) . .
O12 Mn2 O11 C12 156.3(3) . .
N12 Mn2 O11 C12 -77.6(12) . .
N11 Mn2 O11 C12 -25.2(3) . .
N41 Mn2 O11 C12 63.5(3) . .
O1S Mn2 O11 C12 -114.1(3) . .
C110 C111 O12 Mn2 12.6(5) . .
C112 C111 O12 Mn2 -170.0(2) . .
O11 Mn2 O12 C111 161.0(3) . .
N12 Mn2 O12 C111 -14.4(3) . .
N11 Mn2 O12 C111 8(2) . .
N41 Mn2 O12 C111 -108.8(3) . .
O1S Mn2 O12 C111 68.3(3) . .
C23 C22 O21 Mn1 -6.0(4) . .
C21 C22 O21 Mn1 175.0(2) . .
O22 Mn1 O21 C22 -165.0(2) . .
N21 Mn1 O21 C22 12.5(3) . .
N22 Mn1 O21 C22 10.0(19) . .
N61 Mn1 O21 C22 101.8(2) . .
N71 Mn1 O21 C22 -72.8(2) 2_655 .
C210 C211 O22 Mn1 -6.7(5) . .
C212 C211 O22 Mn1 173.6(2) . .
O21 Mn1 O22 C211 -168.3(3) . .
N21 Mn1 O22 C211 37.6(13) . .
N22 Mn1 O22 C211 12.0(3) . .
N61 Mn1 O22 C211 -78.3(3) . .
N71 Mn1 O22 C211 101.9(3) 2_655 .
C61 Fe1 N1 O1 -7(4) . .
C71 Fe1 N1 O1 -93(4) . .
C41 Fe1 N1 O1 84(4) . .
C81 Fe1 N1 O1 176(4) . .
C51 Fe1 N1 O1 -15(6) . .
N1 Fe1 C41 N41 -62(12) . .
C61 Fe1 C41 N41 29(12) . .
C71 Fe1 C41 N41 107(12) . .
C81 Fe1 C41 N41 -159(12) . .
C51 Fe1 C41 N41 115(12) . .
N1 Fe1 C51 N51 -138(8) . .
C61 Fe1 C51 N51 -146(9) . .
C71 Fe1 C51 N51 -59(9) . .
C41 Fe1 C51 N51 123(9) . .
C81 Fe1 C51 N51 31(9) . .
N1 Fe1 C61 N61 -37(2) . .
C71 Fe1 C61 N61 59(2) . .
C41 Fe1 C61 N61 -132(2) . .
C81 Fe1 C61 N61 120(2) . .
C51 Fe1 C61 N61 143(2) . .
N1 Fe1 C71 N71 160(6) . .
C61 Fe1 C71 N71 69(6) . .
C41 Fe1 C71 N71 -10(6) . .
C81 Fe1 C71 N71 -104(6) . .
C51 Fe1 C71 N71 -17(6) . .
C71 Fe1 C81 N81 -109(28) . .
C41 Fe1 C81 N81 82(28) . .
Fe1 C41 N41 Mn2 -69(12) . .
O11 Mn2 N41 C41 -33.6(7) . .
O12 Mn2 N41 C41 -124.4(7) . .
N12 Mn2 N41 C41 142.8(7) . .
N11 Mn2 N41 C41 58.6(7) . .
O1S Mn2 N41 C41 107.3(16) . .
Fe1 C61 N61 Mn1 -23(3) . .
O21 Mn1 N61 C61 174.1(5) . .
O22 Mn1 N61 C61 82.2(5) . .
N21 Mn1 N61 C61 -92.7(5) . .
N22 Mn1 N61 C61 -9.3(5) . .
N71 Mn1 N61 C61 -99.5(11) 2_655 .
Fe1 C71 N71 Mn1 68(6) . 2_645
