#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/86/4328697.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_4328697
loop_
_publ_author_name
'Tapas Senapati'
'Céline Pichon'
'Rodica Ababei'
'Corine Mathonière'
'Rodolphe Clérac'
_publ_contact_author
;
        Rodolphe Clerac
        Centre de Recherche Paul Pascal
    115 avenue du Dr Schweitzer
        33600 PESSAC
    FRANCE
;
_publ_contact_author_email       clerac@crpp-bordeaux.cnrs.fr
_publ_contact_author_fax         '(33)5 56 84 56 00'
_publ_contact_author_phone       '(33)5 56 84 56 50'
_publ_section_title
;
 Cyanido-Bridged Fe(III)-Mn(III) Heterobimetallic Materials Built From
 Mn(III) Schiff Base Complexes and Di- or Tri-Cyanido Fe(III) Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3796
_journal_page_last               3812
_journal_paper_doi               10.1021/ic2027708
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H88 Fe2 Mn2 N16 O11.5'
_chemical_formula_weight         1726.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.672(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7731(3)
_cell_length_b                   13.7589(4)
_cell_length_c                   27.5931(9)
_cell_measurement_temperature    150(2)
_cell_volume                     4005.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1227
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31752
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.8609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0686
_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)+(0.1002P)²+6.6224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                5683
_reflns_number_total             9071
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic2027708_si_006.cif
_cod_data_source_block           compound_6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C84 H88 Fe2 Mn2 N16 O11.50'
_cod_database_code               4328697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.40748(6) -0.43848(5) -0.19651(3) 0.0159(2) Uani 1 1 d .
Mn1 Mn -0.09391(6) -0.45811(5) -0.20203(3) 0.0167(2) Uani 1 1 d .
O1 O -0.1161(3) -0.4330(2) -0.27057(13) 0.0207(8) Uani 1 1 d .
O2 O -0.1069(3) -0.3252(2) -0.18632(13) 0.0217(8) Uani 1 1 d .
O3 O 0.5438(4) -0.3873(3) -0.05218(15) 0.0398(10) Uani 1 1 d .
N1 N 0.4379(4) -0.3022(3) -0.17614(16) 0.0193(9) Uani 1 1 d .
N2 N 0.4579(4) -0.4614(3) -0.12755(16) 0.0201(9) Uani 1 1 d .
N3 N 0.3895(3) -0.5805(3) -0.19895(16) 0.0186(9) Uani 1 1 d .
N4 N 0.3410(4) -0.4076(4) -0.31075(19) 0.0315(11) Uani 1 1 d .
N5 N -0.3174(4) -0.4645(3) -0.21357(16) 0.0204(9) Uani 1 1 d .
N6 N -0.0937(4) -0.5025(3) -0.13307(15) 0.0193(9) Uani 1 1 d .
N7 N -0.0720(3) -0.6010(3) -0.21017(15) 0.0168(9) Uani 1 1 d .
N8 N 0.1198(4) -0.4295(3) -0.19505(17) 0.0225(10) Uani 1 1 d .
C1 C 0.4199(5) -0.2224(4) -0.2041(2) 0.0259(12) Uani 1 1 d .
H1 H 0.3864 -0.2285 -0.2378 0.031 Uiso 1 1 calc R
C2 C 0.4499(5) -0.1297(4) -0.1842(2) 0.0297(13) Uani 1 1 d .
H2 H 0.4371 -0.0751 -0.2045 0.036 Uiso 1 1 calc R
C3 C 0.4985(6) -0.1207(4) -0.1345(3) 0.0373(15) Uani 1 1 d .
H3 H 0.5189 -0.0596 -0.1208 0.045 Uiso 1 1 calc R
C4 C 0.5173(5) -0.2031(4) -0.1046(2) 0.0333(14) Uani 1 1 d .
H4A H 0.5506 -0.1985 -0.0708 0.040 Uiso 1 1 calc R
C5 C 0.4845(5) -0.2925(4) -0.1270(2) 0.0236(11) Uani 1 1 d .
C6 C 0.4985(5) -0.3844(4) -0.0978(2) 0.0253(12) Uani 1 1 d .
C7 C 0.4598(5) -0.5580(4) -0.1123(2) 0.0228(11) Uani 1 1 d .
C8 C 0.4873(5) -0.5949(4) -0.0662(2) 0.0289(12) Uani 1 1 d .
H8 H 0.5123 -0.5541 -0.0391 0.035 Uiso 1 1 calc R
C9 C 0.4776(6) -0.7006(5) -0.0592(3) 0.0455(17) Uani 1 1 d .
H9 H 0.4925 -0.7261 -0.0274 0.055 Uiso 1 1 calc R
C10 C 0.4461(6) -0.7630(5) -0.0999(3) 0.0456(17) Uani 1 1 d .
H10 H 0.4428 -0.8297 -0.0950 0.055 Uiso 1 1 calc R
C11 C 0.4196(5) -0.7247(4) -0.1476(2) 0.0253(12) Uani 1 1 d .
C12 C 0.4231(4) -0.6233(3) -0.15349(19) 0.0194(11) Uani 1 1 d .
C13 C 0.3786(5) -0.7816(4) -0.1897(2) 0.0274(13) Uani 1 1 d .
H13 H 0.3763 -0.8490 -0.1872 0.033 Uiso 1 1 calc R
C14 C 0.3424(5) -0.7377(4) -0.2343(2) 0.0265(12) Uani 1 1 d .
H14 H 0.3131 -0.7751 -0.2623 0.032 Uiso 1 1 calc R
C15 C 0.3489(4) -0.6371(4) -0.2383(2) 0.0229(11) Uani 1 1 d .
H15 H 0.3241 -0.6085 -0.2692 0.027 Uiso 1 1 calc R
C16 C 0.3631(5) -0.4175(4) -0.2681(2) 0.0235(12) Uani 1 1 d .
C17 C 0.2254(5) -0.4276(3) -0.19619(19) 0.0201(11) Uani 1 1 d .
C18 C -0.4184(5) -0.4520(3) -0.20753(18) 0.0187(10) Uani 1 1 d .
C19 C -0.1402(4) -0.4961(4) -0.30748(18) 0.0182(10) Uani 1 1 d .
C20 C -0.1793(5) -0.4634(4) -0.3564(2) 0.0236(11) Uani 1 1 d .
H20 H -0.1896 -0.3970 -0.3624 0.028 Uiso 1 1 calc R
C21 C -0.2026(5) -0.5271(4) -0.3957(2) 0.0272(12) Uani 1 1 d .
H21 H -0.2279 -0.5023 -0.4275 0.033 Uiso 1 1 calc R
C22 C -0.1897(5) -0.6280(4) -0.3895(2) 0.0279(12) Uani 1 1 d .
C23 C -0.2112(6) -0.6971(4) -0.4321(2) 0.0396(15) Uani 1 1 d .
H23A H -0.2301 -0.7604 -0.4209 0.059 Uiso 1 1 calc R
H23B H -0.1362 -0.7006 -0.4459 0.059 Uiso 1 1 calc R
H23C H -0.2810 -0.6748 -0.4570 0.059 Uiso 1 1 calc R
C24 C -0.1514(5) -0.6613(4) -0.3414(2) 0.0251(12) Uani 1 1 d .
H24 H -0.1420 -0.7279 -0.3361 0.030 Uiso 1 1 calc R
C25 C -0.1264(4) -0.5994(4) -0.30034(19) 0.0207(11) Uani 1 1 d .
C26 C -0.0883(4) -0.6443(4) -0.2527(2) 0.0213(11) Uani 1 1 d .
H26 H -0.0739 -0.7109 -0.2523 0.026 Uiso 1 1 calc R
C27 C -0.0282(4) -0.6575(4) -0.16308(18) 0.0195(11) Uani 1 1 d .
C28 C 0.1155(4) -0.6436(4) -0.1475(2) 0.0267(12) Uani 1 1 d .
H28A H 0.1336 -0.5769 -0.1384 0.040 Uiso 1 1 calc R
H28B H 0.1551 -0.6604 -0.1745 0.040 Uiso 1 1 calc R
H28C H 0.1479 -0.6847 -0.1197 0.040 Uiso 1 1 calc R
C29 C -0.0566(5) -0.7666(4) -0.1704(2) 0.0262(12) Uani 1 1 d .
H29A H -0.0023 -0.7941 -0.1904 0.039 Uiso 1 1 calc R
H29B H -0.1435 -0.7753 -0.1866 0.039 Uiso 1 1 calc R
H29C H -0.0417 -0.7984 -0.1388 0.039 Uiso 1 1 calc R
C30 C -0.0997(5) -0.6117(3) -0.12487(19) 0.0213(11) Uani 1 1 d .
C31 C -0.2392(4) -0.6414(4) -0.1353(2) 0.0233(11) Uani 1 1 d .
H31A H -0.2757 -0.6302 -0.1695 0.035 Uiso 1 1 calc R
H31B H -0.2836 -0.6036 -0.1150 0.035 Uiso 1 1 calc R
H31C H -0.2459 -0.7091 -0.1278 0.035 Uiso 1 1 calc R
C32 C -0.0386(5) -0.6393(4) -0.0717(2) 0.0301(13) Uani 1 1 d .
H32A H -0.0930 -0.6198 -0.0498 0.045 Uiso 1 1 calc R
H32B H 0.0417 -0.6071 -0.0623 0.045 Uiso 1 1 calc R
H32C H -0.0261 -0.7084 -0.0695 0.045 Uiso 1 1 calc R
C33 C -0.1110(4) -0.4446(4) -0.0978(2) 0.0229(11) Uani 1 1 d .
H33 H -0.1166 -0.4733 -0.0678 0.027 Uiso 1 1 calc R
C34 C -0.1226(5) -0.3401(4) -0.10056(19) 0.0239(11) Uani 1 1 d .
C35 C -0.1200(4) -0.2863(4) -0.1439(2) 0.0226(11) Uani 1 1 d .
C36 C -0.1343(5) -0.1840(4) -0.1419(2) 0.0264(12) Uani 1 1 d .
H36 H -0.1340 -0.1468 -0.1700 0.032 Uiso 1 1 calc R
C37 C -0.1486(5) -0.1392(4) -0.0985(2) 0.0322(13) Uani 1 1 d .
H37 H -0.1575 -0.0720 -0.0981 0.039 Uiso 1 1 calc R
C38 C -0.1501(5) -0.1924(4) -0.0548(2) 0.0338(14) Uani 1 1 d .
C39 C -0.1658(7) -0.1409(5) -0.0079(2) 0.0478(17) Uani 1 1 d .
H39A H -0.0889 -0.1072 0.0061 0.072 Uiso 1 1 calc R
H39B H -0.1842 -0.1878 0.0154 0.072 Uiso 1 1 calc R
H39C H -0.2342 -0.0952 -0.0156 0.072 Uiso 1 1 calc R
C40 C -0.1371(5) -0.2910(4) -0.0570(2) 0.0302(13) Uani 1 1 d .
H40 H -0.1379 -0.3273 -0.0287 0.036 Uiso 1 1 calc R
O4 O 0.3187(5) -0.4299(3) -0.41361(18) 0.0526(12) Uani 1 1 d .
H4 H 0.3791 -0.3903 -0.4068 0.079 Uiso 1 1 d R
C41 C 0.2100(8) -0.3816(5) -0.4396(3) 0.063(2) Uani 1 1 d .
H41A H 0.2325 -0.3171 -0.4480 0.094 Uiso 1 1 calc R
H41B H 0.1478 -0.3780 -0.4192 0.094 Uiso 1 1 calc R
H41C H 0.1758 -0.4168 -0.4693 0.094 Uiso 1 1 calc R
O5 O 0.2262(4) -0.5174(4) 0.00015(18) 0.0516(13) Uani 1 1 d .
H5 H 0.2977 -0.5322 0.0148 0.077 Uiso 1 1 calc R
C42 C 0.2337(6) -0.4424(5) -0.0320(3) 0.0440(17) Uani 1 1 d .
H42A H 0.1500 -0.4253 -0.0493 0.066 Uiso 1 1 calc R
H42B H 0.2836 -0.4624 -0.0554 0.066 Uiso 1 1 calc R
H42C H 0.2727 -0.3872 -0.0138 0.066 Uiso 1 1 calc R
O6B O 0.4787(19) -0.0654(10) 0.0156(7) 0.118(6) Uani 0.50 1 d P
O6A O 0.5000 0.0000 0.0000 0.095(8) Uani 0.50 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
N2 Fe1 C16 177.27(18) . .
N2 Fe1 N3 82.83(18) . .
C16 Fe1 N3 96.3(2) . .
N2 Fe1 N1 82.78(18) . .
C16 Fe1 N1 98.1(2) . .
N3 Fe1 N1 165.60(18) . .
N2 Fe1 C18 92.91(19) . 1_655
C16 Fe1 C18 84.5(2) . 1_655
N3 Fe1 C18 89.50(17) . 1_655
N1 Fe1 C18 91.44(17) . 1_655
N2 Fe1 C17 95.26(19) . .
C16 Fe1 C17 87.3(2) . .
N3 Fe1 C17 89.12(18) . .
N1 Fe1 C17 91.98(18) . .
C18 Fe1 C17 171.5(2) 1_655 .
O1 Mn1 O2 93.00(15) . .
O1 Mn1 N6 169.95(16) . .
O2 Mn1 N6 93.62(16) . .
O1 Mn1 N7 93.51(16) . .
O2 Mn1 N7 173.27(16) . .
N6 Mn1 N7 80.15(17) . .
O1 Mn1 N8 88.53(15) . .
O2 Mn1 N8 86.24(14) . .
N6 Mn1 N8 99.44(16) . .
N7 Mn1 N8 92.24(15) . .
O1 Mn1 N5 87.29(15) . .
O2 Mn1 N5 86.91(14) . .
N6 Mn1 N5 85.52(15) . .
N7 Mn1 N5 95.07(15) . .
N8 Mn1 N5 171.78(15) . .
C19 O1 Mn1 128.0(3) . .
C35 O2 Mn1 128.5(3) . .
C1 N1 C5 118.6(5) . .
C1 N1 Fe1 128.6(4) . .
C5 N1 Fe1 112.8(3) . .
C6 N2 C7 125.4(5) . .
C6 N2 Fe1 117.9(4) . .
C7 N2 Fe1 116.5(3) . .
C15 N3 C12 118.5(4) . .
C15 N3 Fe1 128.5(4) . .
C12 N3 Fe1 113.0(3) . .
C18 N5 Mn1 160.9(4) . .
C33 N6 C30 118.4(4) . .
C33 N6 Mn1 123.6(4) . .
C30 N6 Mn1 116.8(3) . .
C26 N7 C27 120.4(4) . .
C26 N7 Mn1 123.8(3) . .
C27 N7 Mn1 115.8(3) . .
C17 N8 Mn1 169.4(4) . .
N1 C1 C2 121.9(5) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.0(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.0(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 117.6(6) . .
C5 C4 H4A 121.2 . .
C3 C4 H4A 121.2 . .
N1 C5 C4 122.9(5) . .
N1 C5 C6 115.7(4) . .
C4 C5 C6 121.5(5) . .
O3 C6 N2 126.4(5) . .
O3 C6 C5 123.0(5) . .
N2 C6 C5 110.6(5) . .
C8 C7 N2 129.3(5) . .
C8 C7 C12 118.9(5) . .
N2 C7 C12 111.9(5) . .
C7 C8 C9 119.3(6) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 120.8(6) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 119.7(6) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C13 123.0(5) . .
C10 C11 C12 118.7(5) . .
C13 C11 C12 118.1(5) . .
N3 C12 C11 121.7(5) . .
N3 C12 C7 115.8(4) . .
C11 C12 C7 122.5(5) . .
C14 C13 C11 119.3(5) . .
C14 C13 H13 120.3 . .
C11 C13 H13 120.3 . .
C13 C14 C15 120.4(5) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
N3 C15 C14 121.9(5) . .
N3 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
N4 C16 Fe1 177.1(5) . .
N8 C17 Fe1 174.2(4) . .
N5 C18 Fe1 176.7(4) . 1_455
O1 C19 C20 120.2(4) . .
O1 C19 C25 123.0(4) . .
C20 C19 C25 116.8(5) . .
C21 C20 C19 121.6(5) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 122.5(5) . .
C20 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C24 C22 C21 116.5(5) . .
C24 C22 C23 120.8(5) . .
C21 C22 C23 122.7(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 C25 123.0(5) . .
C22 C24 H24 118.5 . .
C25 C24 H24 118.5 . .
C24 C25 C26 116.9(5) . .
C24 C25 C19 119.6(5) . .
C26 C25 C19 123.6(5) . .
N7 C26 C25 126.4(5) . .
N7 C26 H26 116.8 . .
C25 C26 H26 116.8 . .
N7 C27 C28 107.5(4) . .
N7 C27 C29 111.8(4) . .
C28 C27 C29 108.8(4) . .
N7 C27 C30 105.2(4) . .
C28 C27 C30 111.6(4) . .
C29 C27 C30 111.8(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 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C30 C31 107.8(4) . .
N6 C30 C32 111.4(4) . .
C31 C30 C32 109.3(4) . .
N6 C30 C27 104.9(4) . .
C31 C30 C27 111.5(4) . .
C32 C30 C27 111.9(4) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N6 C33 C34 126.5(5) . .
N6 C33 H33 116.8 . .
C34 C33 H33 116.8 . .
C35 C34 C40 119.6(5) . .
C35 C34 C33 123.4(5) . .
C40 C34 C33 117.0(5) . .
O2 C35 C34 124.2(5) . .
O2 C35 C36 118.1(5) . .
C34 C35 C36 117.7(5) . .
C37 C36 C35 120.7(5) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 121.9(5) . .
C36 C37 H37 119.0 . .
C38 C37 H37 119.0 . .
C40 C38 C37 117.3(5) . .
C40 C38 C39 122.2(6) . .
C37 C38 C39 120.6(5) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 C34 122.8(6) . .
C38 C40 H40 118.6 . .
C34 C40 H40 118.6 . .
C41 O4 H4 109.6 . .
O4 C41 H41A 109.5 . .
O4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 O5 H5 109.5 . .
O5 C42 H42A 109.5 . .
O5 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O5 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O6B O6A O6B 180(2) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.897(4) .
Fe1 C16 1.958(6) .
Fe1 N3 1.964(4) .
Fe1 N1 1.966(4) .
Fe1 C18 1.968(5) 1_655
Fe1 C17 1.969(5) .
Mn1 O1 1.890(4) .
Mn1 O2 1.891(3) .
Mn1 N6 1.998(4) .
Mn1 N7 1.998(4) .
Mn1 N8 2.305(4) .
Mn1 N5 2.366(4) .
O1 C19 1.324(6) .
O2 C35 1.319(6) .
O3 C6 1.257(6) .
N1 C1 1.334(7) .
N1 C5 1.354(7) .
N2 C6 1.356(6) .
N2 C7 1.393(6) .
N3 C15 1.335(6) .
N3 C12 1.366(6) .
N4 C16 1.160(7) .
N5 C18 1.147(6) .
N6 C33 1.300(6) .
N6 C30 1.523(6) .
N7 C26 1.296(6) .
N7 C27 1.506(6) .
N8 C17 1.145(6) .
C1 C2 1.400(7) .
C1 H1 0.9300 .
C2 C3 1.372(9) .
C2 H2 0.9300 .
C3 C4 1.393(8) .
C3 H3 0.9300 .
C4 C5 1.390(7) .
C4 H4A 0.9300 .
C5 C6 1.490(8) .
C7 C8 1.345(7) .
C7 C12 1.440(7) .
C8 C9 1.474(8) .
C8 H8 0.9300 .
C9 C10 1.398(9) .
C9 H9 0.9300 .
C10 C11 1.393(9) .
C10 H10 0.9300 .
C11 C13 1.398(8) .
C11 C12 1.405(7) .
C13 C14 1.354(8) .
C13 H13 0.9300 .
C14 C15 1.392(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C18 Fe1 1.968(5) 1_455
C19 C20 1.404(7) .
C19 C25 1.439(7) .
C20 C21 1.377(7) .
C20 H20 0.9300 .
C21 C22 1.402(8) .
C21 H21 0.9300 .
C22 C24 1.387(8) .
C22 C23 1.493(8) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.399(7) .
C24 H24 0.9300 .
C25 C26 1.435(7) .
C26 H26 0.9300 .
C27 C28 1.534(7) .
C27 C29 1.536(7) .
C27 C30 1.559(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.527(7) .
C30 C32 1.531(7) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.443(7) .
C33 H33 0.9300 .
C34 C35 1.413(7) .
C34 C40 1.415(7) .
C35 C36 1.418(7) .
C36 C37 1.383(8) .
C36 H36 0.9300 .
C37 C38 1.413(8) .
C37 H37 0.9300 .
C38 C40 1.366(8) .
C38 C39 1.514(8) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40 0.9300 .
O4 C41 1.409(8) .
O4 H4 0.8399 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
O5 C42 1.373(7) .
O5 H5 0.8200 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
O6B O6A 1.042(14) .
O6A O6B 1.042(14) 3_655
