#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:41:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179389 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/86/4328692.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_4328692
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_moiety         'C39 H35 Fe Mn N8 O4, C H4 O'
_chemical_formula_sum            'C40 H39 Fe Mn N8 O5'
_chemical_formula_weight         822.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.749(5)
_cell_length_b                   8.572(5)
_cell_length_c                   18.824(5)
_cell_measurement_temperature    150(2)
_cell_volume                     3832(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30669
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.346(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                7302
_reflns_number_total             8767
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic2027708_si_001.cif
_cod_data_source_block           compound_1
_cod_database_code               4328692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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
Fe1 Fe 0.658981(15) 0.43578(4) 0.13724(2) 0.02008(10) Uani 1 1 d .
Mn1 Mn 0.857353(17) 0.68741(5) 0.16553(2) 0.02050(10) Uani 1 1 d .
O1 O 0.81785(9) 0.8332(2) 0.22218(11) 0.0255(5) Uani 1 1 d .
O2 O 0.86568(9) 0.8275(2) 0.08897(11) 0.0262(5) Uani 1 1 d .
O3 O 0.62657(11) 0.3966(3) -0.06959(12) 0.0394(6) Uani 1 1 d .
O4 O 0.93777(9) 0.8000(3) 0.21286(11) 0.0289(5) Uani 1 1 d .
N1 N 0.62885(9) 0.6410(3) 0.16288(15) 0.0248(5) Uani 1 1 d .
N2 N 0.63560(10) 0.4904(3) 0.04565(14) 0.0255(5) Uani 1 1 d .
N3 N 0.68387(10) 0.2427(3) 0.09034(13) 0.0241(5) Uani 1 1 d .
N4 N 0.53978(10) 0.3094(3) 0.17276(17) 0.0336(6) Uani 1 1 d .
N5 N 0.69984(13) 0.3192(3) 0.28488(16) 0.0381(7) Uani 1 1 d .
N6 N 0.77404(10) 0.6023(3) 0.12262(13) 0.0267(6) Uani 1 1 d .
N7 N 0.35246(10) 0.4798(3) 0.23919(14) 0.0224(5) Uani 1 1 d .
N8 N 0.40517(10) 0.4752(3) 0.11928(12) 0.0228(6) Uani 1 1 d .
C1 C 0.62722(14) 0.7103(4) 0.22563(19) 0.0325(8) Uani 1 1 d .
H1 H 0.6428 0.6597 0.2647 0.039 Uiso 1 1 calc R
C2 C 0.60277(15) 0.8575(4) 0.2350(2) 0.0369(8) Uani 1 1 d .
H2 H 0.6013 0.9021 0.2800 0.044 Uiso 1 1 calc R
C3 C 0.58119(13) 0.9352(4) 0.1780(2) 0.0325(8) Uani 1 1 d .
H3 H 0.5651 1.0332 0.1841 0.039 Uiso 1 1 calc R
C4 C 0.58319(13) 0.8675(4) 0.11006(18) 0.0305(7) Uani 1 1 d .
C5 C 0.60780(12) 0.7174(4) 0.10485(16) 0.0235(6) Uani 1 1 d .
C6 C 0.61033(13) 0.6375(4) 0.03956(17) 0.0275(7) Uani 1 1 d .
C7 C 0.58966(15) 0.7086(4) -0.02137(19) 0.0367(8) Uani 1 1 d .
H7 H 0.5914 0.6579 -0.0650 0.044 Uiso 1 1 calc R
C8 C 0.56581(16) 0.8597(4) -0.0159(2) 0.0411(9) Uani 1 1 d .
H8 H 0.5522 0.9079 -0.0567 0.049 Uiso 1 1 calc R
C9 C 0.56218(15) 0.9365(4) 0.0474(2) 0.0396(8) Uani 1 1 d .
H9 H 0.5458 1.0349 0.0493 0.048 Uiso 1 1 calc R
C10 C 0.64208(13) 0.3844(4) -0.00713(17) 0.0290(7) Uani 1 1 d .
C11 C 0.67147(13) 0.2412(4) 0.01961(17) 0.0282(7) Uani 1 1 d .
C12 C 0.68433(17) 0.1159(4) -0.02271(19) 0.0410(8) Uani 1 1 d .
H12 H 0.6749 0.1161 -0.0707 0.049 Uiso 1 1 calc R
C13 C 0.71181(16) -0.0116(4) 0.0073(2) 0.0439(9) Uani 1 1 d .
H13 H 0.7211 -0.0976 -0.0205 0.053 Uiso 1 1 calc R
C14 C 0.72509(14) -0.0094(4) 0.0782(2) 0.0367(8) Uani 1 1 d .
H14 H 0.7438 -0.0933 0.0988 0.044 Uiso 1 1 calc R
C15 C 0.71024(13) 0.1195(4) 0.11885(18) 0.0311(7) Uani 1 1 d .
H15 H 0.7188 0.1203 0.1671 0.037 Uiso 1 1 calc R
C16 C 0.58499(12) 0.3492(3) 0.16053(17) 0.0248(6) Uani 1 1 d .
C17 C 0.68389(13) 0.3685(4) 0.23131(17) 0.0271(7) Uani 1 1 d .
C18 C 0.73229(12) 0.5361(3) 0.12705(16) 0.0229(6) Uani 1 1 d .
C19 C 0.78369(12) 0.8025(3) 0.27613(15) 0.0228(6) Uani 1 1 d .
C20 C 0.74811(13) 0.9218(3) 0.30173(17) 0.0262(6) Uani 1 1 d .
H20 H 0.7493 1.0201 0.2809 0.031 Uiso 1 1 calc R
C21 C 0.71183(14) 0.8946(4) 0.35692(17) 0.0312(7) Uani 1 1 d .
H21 H 0.6887 0.9751 0.3724 0.037 Uiso 1 1 calc R
C22 C 0.70854(15) 0.7502(4) 0.39052(17) 0.0317(7) Uani 1 1 d .
H22 H 0.6830 0.7332 0.4272 0.038 Uiso 1 1 calc R
C23 C 0.74423(13) 0.6326(4) 0.36792(16) 0.0278(7) Uani 1 1 d .
H23 H 0.7435 0.5367 0.3909 0.033 Uiso 1 1 calc R
C24 C 0.78182(12) 0.6557(3) 0.31033(15) 0.0226(6) Uani 1 1 d .
C25 C 0.31821(12) 0.4736(3) 0.29200(16) 0.0235(6) Uani 1 1 d .
H25 H 0.3167 0.5608 0.3213 0.028 Uiso 1 1 calc R
C26 C 0.39116(13) 0.6179(4) 0.23035(17) 0.0262(6) Uani 1 1 d .
C27 C 0.36559(15) 0.7658(4) 0.26285(19) 0.0353(8) Uani 1 1 d .
H27A H 0.3267 0.7737 0.2493 0.053 Uiso 1 1 calc R
H27B H 0.3857 0.8555 0.2460 0.053 Uiso 1 1 calc R
H27C H 0.3683 0.7606 0.3137 0.053 Uiso 1 1 calc R
C28 C 0.44592(14) 0.5788(4) 0.26919(18) 0.0316(7) Uani 1 1 d .
H28A H 0.4376 0.5503 0.3174 0.047 Uiso 1 1 calc R
H28B H 0.4702 0.6683 0.2688 0.047 Uiso 1 1 calc R
H28C H 0.4643 0.4934 0.2457 0.047 Uiso 1 1 calc R
C29 C 0.35059(14) 0.7162(4) 0.1121(2) 0.0351(8) Uani 1 1 d .
H29A H 0.3529 0.6993 0.0618 0.053 Uiso 1 1 calc R
H29B H 0.3512 0.8261 0.1218 0.053 Uiso 1 1 calc R
H29C H 0.3162 0.6722 0.1299 0.053 Uiso 1 1 calc R
C30 C 0.40053(13) 0.6380(3) 0.14865(16) 0.0269(7) Uani 1 1 d .
C31 C 0.45331(13) 0.7345(4) 0.1328(2) 0.0353(7) Uani 1 1 d .
H31A H 0.4861 0.6774 0.1472 0.053 Uiso 1 1 calc R
H31B H 0.4516 0.8312 0.1584 0.053 Uiso 1 1 calc R
H31C H 0.4553 0.7556 0.0828 0.053 Uiso 1 1 calc R
C32 C 0.43845(13) 0.4445(4) 0.06676(17) 0.0271(7) Uani 1 1 d .
H32 H 0.4632 0.5233 0.0535 0.033 Uiso 1 1 calc R
C33 C 0.44134(13) 0.3019(4) 0.02665(16) 0.0261(7) Uani 1 1 d .
C34 C 0.48033(15) 0.2953(4) -0.03002(18) 0.0344(8) Uani 1 1 d .
H34 H 0.5057 0.3768 -0.0362 0.041 Uiso 1 1 calc R
C35 C 0.48154(16) 0.1728(4) -0.07567(18) 0.0387(9) Uani 1 1 d .
H35 H 0.5077 0.1697 -0.1124 0.046 Uiso 1 1 calc R
C36 C 0.44276(15) 0.0510(4) -0.06666(17) 0.0346(8) Uani 1 1 d .
H36 H 0.4427 -0.0319 -0.0986 0.042 Uiso 1 1 calc R
C37 C 0.40496(13) 0.0518(4) -0.01179(16) 0.0268(7) Uani 1 1 d .
H37 H 0.3800 -0.0311 -0.0066 0.032 Uiso 1 1 calc R
C38 C 0.90334(12) 0.8241(3) 0.03669(15) 0.0236(6) Uani 1 1 d .
C40 C 0.94395(16) 0.8430(4) 0.28532(19) 0.0372(8) Uani 1 1 d .
H40A H 0.9076 0.8642 0.3053 0.056 Uiso 1 1 calc R
H40B H 0.9670 0.9346 0.2886 0.056 Uiso 1 1 calc R
H40C H 0.9614 0.7591 0.3110 0.056 Uiso 1 1 calc R
O5 O 0.3687(2) 0.7185(6) -0.0919(2) 0.1054(15) Uani 1 1 d .
H5 H 0.3477 0.7344 -0.1257 0.158 Uiso 1 1 d R
C39 C 0.4139(3) 0.6229(7) -0.1137(4) 0.098(2) Uani 1 1 d .
H39A H 0.4023 0.5156 -0.1130 0.147 Uiso 1 1 calc R
H39B H 0.4451 0.6369 -0.0820 0.147 Uiso 1 1 calc R
H39C H 0.4250 0.6510 -0.1611 0.147 Uiso 1 1 calc R
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 C18 93.67(12) . .
N2 Fe1 C17 177.25(13) . .
C18 Fe1 C17 87.08(13) . .
N2 Fe1 C16 91.99(12) . .
C18 Fe1 C16 171.98(13) . .
C17 Fe1 C16 87.53(13) . .
N2 Fe1 N1 83.92(12) . .
C18 Fe1 N1 87.39(11) . .
C17 Fe1 N1 98.76(12) . .
C16 Fe1 N1 87.56(11) . .
N2 Fe1 N3 83.45(11) . .
C18 Fe1 N3 93.35(11) . .
C17 Fe1 N3 93.87(12) . .
C16 Fe1 N3 92.94(11) . .
N1 Fe1 N3 167.37(11) . .
O2 Mn1 O1 93.57(10) . .
O2 Mn1 N7 173.32(10) . 4_565
O1 Mn1 N7 93.07(10) . 4_565
O2 Mn1 N8 92.97(10) . 4_565
O1 Mn1 N8 171.29(10) . 4_565
N7 Mn1 N8 80.50(10) 4_565 4_565
O2 Mn1 N6 91.39(9) . .
O1 Mn1 N6 88.89(9) . .
N7 Mn1 N6 88.02(9) 4_565 .
N8 Mn1 N6 96.70(10) 4_565 .
O2 Mn1 O4 86.70(9) . .
O1 Mn1 O4 85.24(9) . .
N7 Mn1 O4 94.57(9) 4_565 .
N8 Mn1 O4 89.40(9) 4_565 .
N6 Mn1 O4 173.70(8) . .
C19 O1 Mn1 127.16(18) . .
C38 O2 Mn1 128.44(19) . .
C40 O4 Mn1 124.2(2) . .
C1 N1 C5 119.2(3) . .
C1 N1 Fe1 129.3(2) . .
C5 N1 Fe1 111.5(2) . .
C10 N2 C6 126.3(3) . .
C10 N2 Fe1 118.3(2) . .
C6 N2 Fe1 115.3(2) . .
C15 N3 C11 119.0(3) . .
C15 N3 Fe1 128.6(2) . .
C11 N3 Fe1 112.4(2) . .
C18 N6 Mn1 153.2(2) . .
C25 N7 C26 120.2(3) . .
C25 N7 Mn1 123.0(2) . 4_465
C26 N7 Mn1 116.82(18) . 4_465
C32 N8 C30 121.0(2) . .
C32 N8 Mn1 122.6(2) . 4_465
C30 N8 Mn1 116.44(18) . 4_465
N1 C1 C2 122.0(3) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.8(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C9 125.2(3) . .
C3 C4 C5 116.9(3) . .
C9 C4 C5 118.0(3) . .
N1 C5 C6 116.7(3) . .
N1 C5 C4 122.0(3) . .
C6 C5 C4 121.3(3) . .
C7 C6 N2 127.9(3) . .
C7 C6 C5 119.5(3) . .
N2 C6 C5 112.6(3) . .
C6 C7 C8 118.9(3) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C9 C8 C7 122.0(3) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C4 120.4(3) . .
C8 C9 H9 119.8 . .
C4 C9 H9 119.8 . .
O3 C10 N2 127.4(3) . .
O3 C10 C11 121.8(3) . .
N2 C10 C11 110.8(3) . .
N3 C11 C12 121.8(3) . .
N3 C11 C10 114.9(3) . .
C12 C11 C10 123.4(3) . .
C11 C12 C13 118.9(3) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C14 C13 C12 119.5(3) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 119.2(3) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
N3 C15 C14 121.7(3) . .
N3 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
N4 C16 Fe1 174.7(3) . .
N5 C17 Fe1 175.3(3) . .
N6 C18 Fe1 176.2(3) . .
O1 C19 C20 118.9(3) . .
O1 C19 C24 123.0(3) . .
C20 C19 C24 118.1(3) . .
C21 C20 C19 120.8(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 122.1(3) . .
C20 C21 H21 119.0 . .
C22 C21 H21 119.0 . .
C23 C22 C21 118.3(3) . .
C23 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
C22 C23 C24 121.3(3) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C19 C24 C23 119.5(3) . .
C19 C24 C25 123.6(3) . 4_565
C23 C24 C25 116.8(3) . 4_565
N7 C25 C24 126.4(3) . 4_465
N7 C25 H25 116.8 . .
C24 C25 H25 116.8 4_465 .
N7 C26 C28 107.1(3) . .
N7 C26 C27 111.3(2) . .
C28 C26 C27 109.1(3) . .
N7 C26 C30 106.4(2) . .
C28 C26 C30 111.9(2) . .
C27 C26 C30 111.0(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N8 C30 C29 107.4(2) . .
N8 C30 C31 111.7(3) . .
C29 C30 C31 108.1(3) . .
N8 C30 C26 105.7(2) . .
C29 C30 C26 112.4(3) . .
C31 C30 C26 111.6(3) . .
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 . .
N8 C32 C33 127.1(3) . .
N8 C32 H32 116.4 . .
C33 C32 H32 116.4 . .
C34 C33 C38 119.1(3) . 4_465
C34 C33 C32 117.5(3) . .
C38 C33 C32 123.1(3) 4_465 .
C35 C34 C33 121.5(3) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C36 119.1(3) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C37 C36 C35 121.2(3) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C38 120.9(3) . 4_465
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 4_465 .
O2 C38 C37 118.9(3) . 4_565
O2 C38 C33 122.9(3) . 4_565
C37 C38 C33 118.2(3) 4_565 4_565
O4 C40 H40A 109.5 . .
O4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O4 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 O5 H5 109.5 . .
O5 C39 H39A 109.5 . .
O5 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O5 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.871(3) .
Fe1 C18 1.951(3) .
Fe1 C17 1.954(3) .
Fe1 C16 1.957(3) .
Fe1 N1 1.960(3) .
Fe1 N3 1.966(3) .
Mn1 O2 1.886(2) .
Mn1 O1 1.892(2) .
Mn1 N7 1.997(3) 4_565
Mn1 N8 1.998(2) 4_565
Mn1 N6 2.258(3) .
Mn1 O4 2.318(2) .
O1 C19 1.326(4) .
O2 C38 1.330(4) .
O3 C10 1.237(4) .
O4 C40 1.421(4) .
N1 C1 1.323(4) .
N1 C5 1.368(4) .
N2 C10 1.355(4) .
N2 C6 1.401(4) .
N3 C15 1.340(4) .
N3 C11 1.364(4) .
N4 C16 1.150(4) .
N5 C17 1.157(4) .
N6 C18 1.146(4) .
N7 C25 1.286(4) .
N7 C26 1.508(4) .
N7 Mn1 1.997(3) 4_465
N8 C32 1.293(4) .
N8 C30 1.504(4) .
N8 Mn1 1.998(2) 4_465
C1 C2 1.400(5) .
C1 H1 0.9300 .
C2 C3 1.363(5) .
C2 H2 0.9300 .
C3 C4 1.405(5) .
C3 H3 0.9300 .
C4 C9 1.410(5) .
C4 C5 1.417(4) .
C5 C6 1.408(4) .
C6 C7 1.388(5) .
C7 C8 1.417(5) .
C7 H7 0.9300 .
C8 C9 1.365(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.499(5) .
C11 C12 1.371(5) .
C12 C13 1.393(5) .
C12 H12 0.9300 .
C13 C14 1.371(5) .
C13 H13 0.9300 .
C14 C15 1.390(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C19 C20 1.412(4) .
C19 C24 1.414(4) .
C20 C21 1.370(5) .
C20 H20 0.9300 .
C21 C22 1.392(5) .
C21 H21 0.9300 .
C22 C23 1.384(5) .
C22 H22 0.9300 .
C23 C24 1.418(4) .
C23 H23 0.9300 .
C24 C25 1.447(4) 4_565
C25 C24 1.447(4) 4_465
C25 H25 0.9300 .
C26 C28 1.529(4) .
C26 C27 1.533(5) .
C26 C30 1.563(4) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.526(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.531(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.438(4) .
C32 H32 0.9300 .
C33 C34 1.414(4) .
C33 C38 1.420(4) 4_465
C34 C35 1.357(5) .
C34 H34 0.9300 .
C35 C36 1.403(5) .
C35 H35 0.9300 .
C36 C37 1.368(5) .
C36 H36 0.9300 .
C37 C38 1.402(4) 4_465
C37 H37 0.9300 .
C38 C37 1.402(4) 4_565
C38 C33 1.420(4) 4_565
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
O5 C39 1.411(8) .
O5 H5 0.8201 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
