#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337549.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_4337549
loop_
_publ_author_name
'Shen, Xiaoping'
'Zhou, Hongbo'
'Yan, Jiahao'
'Li, Yanfeng'
'Zhou, Hu'
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of four new
 cyano-bridged bimetallic complexes based on the mer-[Fe(III)(qcq)(CN)3]-
 building block.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              116
_journal_page_last               127
_journal_paper_doi               10.1021/ic401753y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C110 H72 Fe4 Mn2 N28 O6, 2(C H4 O), 2(O)'
_chemical_formula_sum            'C56 H42 Fe2 Mn N14 O5'
_chemical_formula_weight         1157.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.66(3)
_cell_angle_beta                 106.30(3)
_cell_angle_gamma                98.89(3)
_cell_formula_units_Z            2
_cell_length_a                   13.184(3)
_cell_length_b                   13.904(3)
_cell_length_c                   15.349(3)
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.15
_cell_volume                     2638.0(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20213
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0893
_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)+(0.0500P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                7589
_reflns_number_total             10047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401753y_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        2638.0(9)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337549
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
C1 C 0.2127(4) 0.8417(4) 0.3164(4) 0.0354(13) Uani 1 1 d . . .
C2 C 0.0604(6) 1.0576(5) 0.2676(5) 0.0532(17) Uani 1 1 d . . .
C3 C 0.2401(5) 1.0354(4) 0.3851(4) 0.0407(14) Uani 1 1 d . . .
C4 C 0.5864(4) 0.5672(4) 0.3790(4) 0.0317(12) Uani 1 1 d . . .
C5 C 0.6874(5) 0.3220(5) 0.3329(4) 0.0430(14) Uani 1 1 d . . .
C6 C 0.6520(4) 0.4136(4) 0.4732(4) 0.0309(12) Uani 1 1 d . . .
C7 C 0.0952(6) 0.9226(5) 0.4741(5) 0.0518(17) Uani 1 1 d . . .
H7 H 0.1658 0.9560 0.5010 0.062 Uiso 1 1 calc R . .
C8 C 0.0336(7) 0.8915(5) 0.5307(6) 0.064(2) Uani 1 1 d . . .
H8 H 0.0647 0.9019 0.5940 0.077 Uiso 1 1 calc R . .
C9 C -0.0711(7) 0.8462(5) 0.4941(6) 0.065(2) Uani 1 1 d . . .
H9 H -0.1135 0.8300 0.5317 0.078 Uiso 1 1 calc R . .
C10 C -0.1143(6) 0.8243(5) 0.3973(6) 0.058(2) Uani 1 1 d . . .
C11 C -0.2186(7) 0.7730(6) 0.3530(8) 0.080(3) Uani 1 1 d . . .
H11 H -0.2652 0.7544 0.3866 0.096 Uiso 1 1 calc R . .
C12 C -0.2516(6) 0.7504(6) 0.2594(8) 0.077(3) Uani 1 1 d . . .
H12 H -0.3214 0.7161 0.2302 0.093 Uiso 1 1 calc R . .
C13 C -0.1835(6) 0.7773(5) 0.2049(7) 0.068(2) Uani 1 1 d . . .
H13 H -0.2079 0.7602 0.1414 0.082 Uiso 1 1 calc R . .
C14 C -0.0812(5) 0.8288(5) 0.2481(5) 0.0526(17) Uani 1 1 d . . .
C15 C -0.0461(5) 0.8538(4) 0.3453(5) 0.0463(16) Uani 1 1 d . . .
C16 C -0.0140(6) 0.8539(6) 0.1176(6) 0.070(2) Uani 1 1 d . . .
C17 C 0.0821(6) 0.9072(6) 0.0988(5) 0.064(2) Uani 1 1 d . . .
C18 C 0.0839(8) 0.9114(8) 0.0076(6) 0.093(3) Uani 1 1 d . . .
H18 H 0.0240 0.8806 -0.0410 0.112 Uiso 1 1 calc R . .
C19 C 0.1698(9) 0.9587(8) -0.0097(6) 0.101(3) Uani 1 1 d . . .
H19 H 0.1695 0.9624 -0.0699 0.121 Uiso 1 1 calc R . .
C20 C 0.2618(7) 1.0035(6) 0.0642(5) 0.069(2) Uani 1 1 d . . .
C21 C 0.3559(8) 1.0513(7) 0.0510(7) 0.088(3) Uani 1 1 d . . .
H21 H 0.3589 1.0554 -0.0083 0.105 Uiso 1 1 calc R . .
C22 C 0.4425(7) 1.0917(7) 0.1229(6) 0.077(2) Uani 1 1 d . . .
H22 H 0.5043 1.1241 0.1127 0.092 Uiso 1 1 calc R . .
C23 C 0.4408(6) 1.0855(6) 0.2126(5) 0.067(2) Uani 1 1 d . . .
H23 H 0.5015 1.1133 0.2615 0.080 Uiso 1 1 calc R . .
C24 C 0.3498(6) 1.0384(5) 0.2293(5) 0.0576(18) Uani 1 1 d . . .
H24 H 0.3497 1.0333 0.2893 0.069 Uiso 1 1 calc R . .
C25 C 0.2564(5) 0.9979(5) 0.1550(5) 0.0483(16) Uani 1 1 d . . .
C26 C 0.4184(5) 0.3400(5) 0.3527(5) 0.0517(16) Uani 1 1 d U . .
H26 H 0.4467 0.3529 0.4163 0.062 Uiso 1 1 calc R . .
C27 C 0.3130(7) 0.2872(6) 0.3162(7) 0.086(3) Uani 1 1 d . . .
H27 H 0.2736 0.2630 0.3536 0.103 Uiso 1 1 calc R . .
C28 C 0.2664(7) 0.2715(6) 0.2131(7) 0.078(3) Uani 1 1 d . . .
H28 H 0.1974 0.2367 0.1819 0.093 Uiso 1 1 calc R . .
C29 C 0.3389(6) 0.3155(5) 0.1688(6) 0.0627(19) Uani 1 1 d U . .
C30 C 0.3125(10) 0.3131(8) 0.0739(7) 0.102(3) Uani 1 1 d . . .
H30 H 0.2455 0.2765 0.0394 0.122 Uiso 1 1 calc R . .
C31 C 0.3717(10) 0.3569(9) 0.0279(7) 0.115(4) Uani 1 1 d . . .
H31 H 0.3451 0.3577 -0.0349 0.139 Uiso 1 1 calc R . .
C32 C 0.4732(8) 0.4007(7) 0.0769(5) 0.089(3) Uani 1 1 d . . .
H32 H 0.5171 0.4275 0.0439 0.106 Uiso 1 1 calc R . .
C33 C 0.5175(6) 0.4096(5) 0.1682(5) 0.0512(14) Uani 1 1 d U . .
C34 C 0.4451(7) 0.3666(6) 0.2167(6) 0.0650(18) Uani 1 1 d U . .
C35 C 0.7003(6) 0.4842(5) 0.2042(6) 0.0602(15) Uani 1 1 d U . .
C36 C 0.8043(6) 0.5255(5) 0.2805(5) 0.0503(14) Uani 1 1 d U . .
C37 C 0.8985(6) 0.5597(5) 0.2632(7) 0.074(2) Uani 1 1 d U . .
H37 H 0.9042 0.5574 0.2040 0.088 Uiso 1 1 calc R . .
C38 C 0.9903(7) 0.6004(6) 0.3454(6) 0.077(2) Uani 1 1 d U . .
H38 H 1.0583 0.6224 0.3402 0.092 Uiso 1 1 calc R . .
C39 C 0.9733(6) 0.6053(5) 0.4303(6) 0.0619(18) Uani 1 1 d U . .
C40 C 1.0487(6) 0.6443(5) 0.5105(6) 0.0574(18) Uani 1 1 d . . .
H40 H 1.1185 0.6644 0.5083 0.069 Uiso 1 1 calc R . .
C41 C 1.0333(7) 0.6574(6) 0.5945(7) 0.077(2) Uani 1 1 d . . .
H41 H 1.0896 0.6862 0.6467 0.092 Uiso 1 1 calc R . .
C42 C 0.9319(6) 0.6264(5) 0.5988(6) 0.075(3) Uani 1 1 d . . .
H42 H 0.9183 0.6385 0.6548 0.090 Uiso 1 1 calc R . .
C43 C 0.8495(5) 0.5783(5) 0.5246(4) 0.0459(15) Uani 1 1 d . . .
H43 H 0.7831 0.5549 0.5323 0.055 Uiso 1 1 calc R . .
C44 C 0.8619(6) 0.5636(5) 0.4396(5) 0.0559(16) Uani 1 1 d U . .
C45 C 0.2148(5) 0.5173(5) 0.2425(4) 0.0457(15) Uani 1 1 d . . .
H45 H 0.2109 0.5051 0.3001 0.055 Uiso 1 1 calc R . .
C46 C 0.1403(6) 0.4597(6) 0.1659(5) 0.063(2) Uani 1 1 d . . .
H46 H 0.0856 0.4119 0.1715 0.076 Uiso 1 1 calc R . .
C47 C 0.1498(8) 0.4751(7) 0.0823(6) 0.088(3) Uani 1 1 d . . .
H47 H 0.1035 0.4355 0.0294 0.105 Uiso 1 1 calc R . .
C48 C 0.2291(7) 0.5508(7) 0.0762(5) 0.082(3) Uani 1 1 d . . .
H48 H 0.2353 0.5630 0.0192 0.098 Uiso 1 1 calc R . .
C49 C 0.2980(6) 0.6068(5) 0.1551(4) 0.0490(16) Uani 1 1 d . . .
C50 C 0.3980(7) 0.7161(7) 0.0739(6) 0.082(3) Uani 1 1 d . . .
H50 H 0.3628 0.6751 0.0185 0.098 Uiso 1 1 calc R . .
C51 C 0.4691(9) 0.7998(8) 0.0771(7) 0.104(4) Uani 1 1 d . . .
H51 H 0.4824 0.8164 0.0235 0.125 Uiso 1 1 calc R . .
C52 C 0.5205(8) 0.8588(6) 0.1583(7) 0.079(3) Uani 1 1 d . . .
H52 H 0.5675 0.9171 0.1611 0.095 Uiso 1 1 calc R . .
C53 C 0.5013(6) 0.8303(5) 0.2374(5) 0.0554(18) Uani 1 1 d . . .
H53 H 0.5382 0.8693 0.2936 0.066 Uiso 1 1 calc R . .
C54 C 0.3790(6) 0.6933(5) 0.1546(4) 0.0489(16) Uani 1 1 d . . .
C55 C 0.4413(6) 0.8734(6) 0.5268(5) 0.067(2) Uani 1 1 d . . .
H55A H 0.3851 0.9045 0.4939 0.101 Uiso 1 1 calc R . .
H55B H 0.4960 0.9220 0.5710 0.101 Uiso 1 1 calc R . .
H55C H 0.4119 0.8247 0.5577 0.101 Uiso 1 1 calc R . .
C56 C 0.8498(8) 0.2891(7) 0.1346(7) 0.098(3) Uani 1 1 d . . .
H56A H 0.8092 0.2760 0.1766 0.147 Uiso 1 1 calc R . .
H56B H 0.8215 0.2405 0.0806 0.147 Uiso 1 1 calc R . .
H56C H 0.8446 0.3533 0.1179 0.147 Uiso 1 1 calc R . .
Fe1 Fe 0.12612(7) 0.94275(6) 0.28931(6) 0.0384(2) Uani 1 1 d . . .
Fe2 Fe 0.64275(7) 0.44833(6) 0.35221(6) 0.0384(2) Uani 1 1 d U . .
Mn1 Mn 0.39710(7) 0.69909(6) 0.36105(6) 0.0312(2) Uani 1 1 d . . .
N1 N 0.2643(4) 0.7831(4) 0.3346(3) 0.0395(11) Uani 1 1 d . . .
N2 N 0.0196(6) 1.1238(5) 0.2510(5) 0.085(2) Uani 1 1 d . . .
N3 N 0.3011(5) 1.0893(4) 0.4445(4) 0.0510(14) Uani 1 1 d . . .
N4 N 0.5436(4) 0.6314(3) 0.3873(3) 0.0368(11) Uani 1 1 d . . .
N5 N 0.7044(5) 0.2458(4) 0.3157(5) 0.0602(16) Uani 1 1 d . . .
N6 N 0.6539(4) 0.3852(3) 0.5413(3) 0.0381(11) Uani 1 1 d . . .
N7 N 0.0562(4) 0.9060(4) 0.3844(4) 0.0450(13) Uani 1 1 d . . .
N8 N -0.0009(4) 0.8634(4) 0.2094(4) 0.0495(13) Uani 1 1 d . . .
N9 N 0.1639(4) 0.9514(4) 0.1714(4) 0.0464(13) Uani 1 1 d . . .
N10 N 0.4819(5) 0.3734(4) 0.3035(4) 0.0628(15) Uani 1 1 d U . .
N11 N 0.6166(5) 0.4544(4) 0.2265(4) 0.0621(15) Uani 1 1 d U . .
N12 N 0.7855(5) 0.5216(4) 0.3681(5) 0.0576(14) Uani 1 1 d U . .
N13 N 0.2920(4) 0.5895(3) 0.2382(3) 0.0349(11) Uani 1 1 d . . .
N14 N 0.4320(4) 0.7492(4) 0.2357(4) 0.0420(12) Uani 1 1 d . . .
O1 O -0.0915(5) 0.8095(6) 0.0548(4) 0.122(3) Uani 1 1 d . . .
O2 O 0.6998(5) 0.4807(4) 0.1163(4) 0.0862(19) Uani 1 1 d U . .
O3 O 0.4879(3) 0.8268(3) 0.4629(3) 0.0471(11) Uani 1 1 d . . .
H3 H 0.5541 0.8419 0.4877 0.057 Uiso 1 1 d R . .
O4 O 0.9539(6) 0.2856(5) 0.1751(5) 0.110(2) Uani 1 1 d . . .
H4 H 0.9681 0.2998 0.2309 0.132 Uiso 1 1 calc R . .
O5A O 0.7105(9) 0.0708(8) 0.2023(7) 0.067(3) Uiso 0.50 1 d P A 1
O5B O 0.7593(11) 0.0425(10) 0.2394(9) 0.052(3) Uiso 0.35 1 d P B 2
O5C O 0.7179(17) 0.0426(16) 0.2989(15) 0.025(5) Uiso 0.15 1 d P C 3
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
N1 C1 Fe1 178.4(5) . .
N2 C2 Fe1 177.1(7) . .
N3 C3 Fe1 174.9(6) . .
N4 C4 Fe2 172.6(5) . .
N5 C5 Fe2 173.8(6) . .
N6 C6 Fe2 174.3(5) . .
N7 C7 C8 121.8(8) . .
N7 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C7 120.8(8) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 118.5(7) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C15 119.6(8) . .
C11 C10 C9 123.1(8) . .
C15 C10 C9 117.3(7) . .
C12 C11 C10 119.1(8) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 122.6(8) . .
C11 C12 H12 118.7 . .
C13 C12 H12 118.7 . .
C14 C13 C12 118.5(9) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C14 N8 128.8(8) . .
C13 C14 C15 119.5(7) . .
N8 C14 C15 111.8(6) . .
N7 C15 C10 122.5(7) . .
N7 C15 C14 116.8(6) . .
C10 C15 C14 120.7(7) . .
O1 C16 N8 128.4(8) . .
O1 C16 C17 120.7(8) . .
N8 C16 C17 110.9(6) . .
N9 C17 C18 122.6(7) . .
N9 C17 C16 116.7(7) . .
C18 C17 C16 120.6(7) . .
C19 C18 C17 120.9(8) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 119.5(8) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 122.5(8) . .
C21 C20 C25 119.7(8) . .
C19 C20 C25 117.8(7) . .
C22 C21 C20 120.9(8) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 120.8(8) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 120.5(8) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.8(7) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
N9 C25 C24 120.1(6) . .
N9 C25 C20 121.7(7) . .
C24 C25 C20 118.1(6) . .
N10 C26 C27 125.2(8) . .
N10 C26 H26 117.4 . .
C27 C26 H26 117.4 . .
C26 C27 C28 116.7(8) . .
C26 C27 H27 121.7 . .
C28 C27 H27 121.7 . .
C29 C28 C27 112.9(7) . .
C29 C28 H28 123.6 . .
C27 C28 H28 123.6 . .
C30 C29 C34 113.5(8) . .
C30 C29 C28 123.2(8) . .
C34 C29 C28 123.3(8) . .
C31 C30 C29 127.2(11) . .
C31 C30 H30 116.4 . .
C29 C30 H30 116.4 . .
C30 C31 C32 116.2(11) . .
C30 C31 H31 121.9 . .
C32 C31 H31 121.9 . .
C33 C32 C31 126.9(11) . .
C33 C32 H32 116.6 . .
C31 C32 H32 116.6 . .
C32 C33 N11 133.0(8) . .
C32 C33 C34 114.4(8) . .
N11 C33 C34 112.5(6) . .
N10 C34 C29 121.0(8) . .
N10 C34 C33 117.5(8) . .
C29 C34 C33 121.5(7) . .
N11 C35 O2 122.5(8) . .
N11 C35 C36 118.0(7) . .
O2 C35 C36 119.5(6) . .
C37 C36 N12 128.1(8) . .
C37 C36 C35 122.2(7) . .
N12 C36 C35 109.6(6) . .
C36 C37 C38 114.8(8) . .
C36 C37 H37 122.6 . .
C38 C37 H37 122.6 . .
C39 C38 C37 118.7(8) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C40 C39 C38 124.9(8) . .
C40 C39 C44 114.3(7) . .
C38 C39 C44 120.7(8) . .
C39 C40 C41 126.7(8) . .
C39 C40 H40 116.7 . .
C41 C40 H40 116.7 . .
C42 C41 C40 117.1(9) . .
C42 C41 H41 121.4 . .
C40 C41 H41 121.4 . .
C41 C42 C43 122.7(9) . .
C41 C42 H42 118.6 . .
C43 C42 H42 118.6 . .
C44 C43 C42 121.8(7) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
N12 C44 C43 123.4(7) . .
N12 C44 C39 119.5(7) . .
C43 C44 C39 117.0(7) . .
N13 C45 C46 123.5(6) . .
N13 C45 H45 118.2 . .
C46 C45 H45 118.2 . .
C47 C46 C45 117.7(7) . .
C47 C46 H46 121.1 . .
C45 C46 H46 121.1 . .
C46 C47 C48 119.7(8) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C49 C48 C47 119.2(7) . .
C49 C48 H48 120.4 . .
C47 C48 H48 120.4 . .
N13 C49 C48 121.5(7) . .
N13 C49 C54 115.7(6) . .
C48 C49 C54 122.6(6) . .
C51 C50 C54 118.9(9) . .
C51 C50 H50 120.5 . .
C54 C50 H50 120.5 . .
C52 C51 C50 120.0(8) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 118.4(8) . .
C51 C52 H52 120.8 . .
C53 C52 H52 120.8 . .
N14 C53 C52 122.4(8) . .
N14 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
N14 C54 C50 121.6(7) . .
N14 C54 C49 116.7(5) . .
C50 C54 C49 121.7(7) . .
O3 C55 H55A 109.5 . .
O3 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O3 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O4 C56 H56A 109.5 . .
O4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N8 Fe1 C2 89.0(3) . .
N8 Fe1 C1 99.1(2) . .
C2 Fe1 C1 171.3(3) . .
N8 Fe1 C3 168.8(2) . .
C2 Fe1 C3 84.4(3) . .
C1 Fe1 C3 88.2(2) . .
N8 Fe1 N7 82.5(2) . .
C2 Fe1 N7 94.8(2) . .
C1 Fe1 N7 89.6(2) . .
C3 Fe1 N7 89.1(2) . .
N8 Fe1 N9 82.3(2) . .
C2 Fe1 N9 87.8(2) . .
C1 Fe1 N9 90.0(2) . .
C3 Fe1 N9 106.3(2) . .
N7 Fe1 N9 164.5(2) . .
N11 Fe2 N12 86.3(3) . .
N11 Fe2 C6 167.7(2) . .
N12 Fe2 C6 103.1(3) . .
N11 Fe2 C5 88.8(3) . .
N12 Fe2 C5 92.2(2) . .
C6 Fe2 C5 83.1(2) . .
N11 Fe2 C4 95.5(2) . .
N12 Fe2 C4 93.4(2) . .
C6 Fe2 C4 91.8(2) . .
C5 Fe2 C4 173.1(2) . .
N11 Fe2 N10 80.6(3) . .
N12 Fe2 N10 166.9(3) . .
C6 Fe2 N10 89.9(2) . .
C5 Fe2 N10 88.5(2) . .
C4 Fe2 N10 86.9(2) . .
N6 Mn1 O3 95.21(18) 2_666 .
N6 Mn1 N1 96.63(18) 2_666 .
O3 Mn1 N1 85.25(17) . .
N6 Mn1 N4 88.70(18) 2_666 .
O3 Mn1 N4 89.91(17) . .
N1 Mn1 N4 173.10(18) . .
N6 Mn1 N14 165.21(19) 2_666 .
O3 Mn1 N14 99.36(18) . .
N1 Mn1 N14 87.08(18) . .
N4 Mn1 N14 88.86(17) . .
N6 Mn1 N13 93.30(18) 2_666 .
O3 Mn1 N13 168.64(16) . .
N1 Mn1 N13 86.31(18) . .
N4 Mn1 N13 97.80(17) . .
N14 Mn1 N13 72.59(18) . .
C1 N1 Mn1 164.4(5) . .
C4 N4 Mn1 152.2(5) . .
C6 N6 Mn1 159.5(4) . 2_666
C7 N7 C15 118.8(6) . .
C7 N7 Fe1 129.6(5) . .
C15 N7 Fe1 111.5(4) . .
C16 N8 C14 124.3(6) . .
C16 N8 Fe1 118.2(5) . .
C14 N8 Fe1 116.9(5) . .
C17 N9 C25 117.4(6) . .
C17 N9 Fe1 111.5(5) . .
C25 N9 Fe1 131.1(5) . .
C34 N10 C26 120.7(7) . .
C34 N10 Fe2 111.4(6) . .
C26 N10 Fe2 127.8(5) . .
C35 N11 C33 126.7(7) . .
C35 N11 Fe2 114.1(6) . .
C33 N11 Fe2 117.9(5) . .
C44 N12 C36 117.6(6) . .
C44 N12 Fe2 132.1(6) . .
C36 N12 Fe2 110.3(5) . .
C45 N13 C49 118.3(5) . .
C45 N13 Mn1 123.6(4) . .
C49 N13 Mn1 117.4(4) . .
C53 N14 C54 118.5(6) . .
C53 N14 Mn1 124.1(5) . .
C54 N14 Mn1 117.4(4) . .
C55 O3 Mn1 121.8(4) . .
C55 O3 H3 105.1 . .
Mn1 O3 H3 128.2 . .
C56 O4 H4 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.147(7) .
C1 Fe1 1.948(6) .
C2 N2 1.151(8) .
C2 Fe1 1.945(6) .
C3 N3 1.142(8) .
C3 Fe1 1.967(7) .
C4 N4 1.142(7) .
C4 Fe2 1.967(6) .
C5 N5 1.138(7) .
C5 Fe2 1.958(6) .
C6 N6 1.150(7) .
C6 Fe2 1.940(6) .
C7 N7 1.311(8) .
C7 C8 1.401(9) .
C7 H7 0.9300 .
C8 C9 1.358(11) .
C8 H8 0.9300 .
C9 C10 1.416(11) .
C9 H9 0.9300 .
C10 C11 1.392(12) .
C10 C15 1.402(9) .
C11 C12 1.368(12) .
C11 H11 0.9300 .
C12 C13 1.423(11) .
C12 H12 0.9300 .
C13 C14 1.370(9) .
C13 H13 0.9300 .
C14 N8 1.399(8) .
C14 C15 1.423(10) .
C15 N7 1.365(8) .
C16 O1 1.220(9) .
C16 N8 1.361(9) .
C16 C17 1.481(10) .
C17 N9 1.330(9) .
C17 C18 1.414(11) .
C18 C19 1.325(12) .
C18 H18 0.9300 .
C19 C20 1.415(12) .
C19 H19 0.9300 .
C20 C21 1.391(11) .
C20 C25 1.424(9) .
C21 C22 1.345(12) .
C21 H21 0.9300 .
C22 C23 1.394(10) .
C22 H22 0.9300 .
C23 C24 1.376(9) .
C23 H23 0.9300 .
C24 C25 1.417(10) .
C24 H24 0.9300 .
C25 N9 1.388(8) .
C26 N10 1.338(8) .
C26 C27 1.396(10) .
C26 H26 0.9300 .
C27 C28 1.508(13) .
C27 H27 0.9300 .
C28 C29 1.421(11) .
C28 H28 0.9300 .
C29 C30 1.395(12) .
C29 C34 1.420(11) .
C30 C31 1.313(14) .
C30 H30 0.9300 .
C31 C32 1.349(13) .
C31 H31 0.9300 .
C32 C33 1.344(10) .
C32 H32 0.9300 .
C33 N11 1.370(9) .
C33 C34 1.461(10) .
C34 N10 1.272(9) .
C35 N11 1.267(9) .
C35 O2 1.343(9) .
C35 C36 1.518(11) .
C36 C37 1.367(9) .
C36 N12 1.438(8) .
C37 C38 1.473(12) .
C37 H37 0.9300 .
C38 C39 1.379(11) .
C38 H38 0.9300 .
C39 C40 1.347(10) .
C39 C44 1.545(10) .
C40 C41 1.359(11) .
C40 H40 0.9300 .
C41 C42 1.362(11) .
C41 H41 0.9300 .
C42 C43 1.362(9) .
C42 H42 0.9300 .
C43 C44 1.360(9) .
C43 H43 0.9300 .
C44 N12 1.276(9) .
C45 N13 1.335(7) .
C45 C46 1.382(9) .
C45 H45 0.9300 .
C46 C47 1.358(10) .
C46 H46 0.9300 .
C47 C48 1.394(11) .
C47 H47 0.9300 .
C48 C49 1.370(10) .
C48 H48 0.9300 .
C49 N13 1.342(7) .
C49 C54 1.482(9) .
C50 C51 1.364(12) .
C50 C54 1.388(9) .
C50 H50 0.9300 .
C51 C52 1.357(13) .
C51 H51 0.9300 .
C52 C53 1.390(10) .
C52 H52 0.9300 .
C53 N14 1.329(8) .
C53 H53 0.9300 .
C54 N14 1.340(8) .
C55 O3 1.448(8) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 O4 1.349(10) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
Fe1 N8 1.880(6) .
Fe1 N7 2.000(5) .
Fe1 N9 2.018(5) .
Fe2 N11 1.875(6) .
Fe2 N12 1.934(6) .
Fe2 N10 2.102(7) .
Mn1 N6 2.176(5) 2_666
Mn1 O3 2.185(4) .
Mn1 N1 2.218(5) .
Mn1 N4 2.231(5) .
Mn1 N14 2.249(5) .
Mn1 N13 2.261(5) .
N6 Mn1 2.176(5) 2_666
O3 H3 0.8318 .
O4 H4 0.8200 .
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
O3 H3 N3 0.83 1.94 2.752(7) 164.5 2_676
