# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hui-Zhong Kou'
_publ_contact_author_email       KOUHZ@MAIL.TSINGHUA.EDU.CN

_publ_section_title              
;
Ligand-directed assembly of cyanide-bridged bimetallic
MnIIFeIII coordination polymers based on the pentacyanoferrite(III)
building blocks: synthesis, crystal structure and magnetic properties
;
loop_
_publ_author_name
'Hui-Zhong Kou'
'Ai-Li Cui'
'Wei-Wei Ni'
'Jun Tao'
'Chong-Chao Zhao'

# Attachment 'cec-rev2.cif'

#===================================================================
data_1
_database_code_depnum_ccdc_archive 'CCDC 695207'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Fe Mn N9 O3'
_chemical_formula_weight         533.23

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.2570(15)
_cell_length_b                   8.8673(15)
_cell_length_c                   15.976(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2303.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2103
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.00

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2103
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2103
_reflns_number_gt                1553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(13)
_refine_ls_number_reflns         2103
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.82182(8) -0.43601(16) 1.15393(12) 0.0321(4) Uani 1 1 d . . .
Fe1 Fe 0.56669(8) -0.73700(15) 1.22924(12) 0.0305(4) Uani 1 1 d . . .
N6 N 0.5565(5) -0.7214(10) 1.1063(7) 0.034(2) Uani 1 1 d . . .
O2W O 0.8136(4) -0.2215(7) 1.2221(8) 0.0472(19) Uani 1 1 d . . .
N1 N 0.7147(6) -0.5217(10) 1.2232(7) 0.044(2) Uani 1 1 d . . .
C1 C 0.6590(6) -0.5986(11) 1.2274(9) 0.036(2) Uani 1 1 d . . .
C3 C 0.5734(7) -0.7446(14) 1.3501(9) 0.040(3) Uani 1 1 d . . .
C4 C 0.4745(6) -0.8756(10) 1.2333(8) 0.034(2) Uani 1 1 d . . .
C12 C 0.6813(9) -0.276(2) 0.8895(10) 0.073(5) Uani 1 1 d . . .
H12A H 0.6582 -0.2482 0.8385 0.087 Uiso 1 1 calc R . .
N3 N 0.5770(6) -0.7487(13) 1.4215(7) 0.058(3) Uani 1 1 d . . .
N9 N 0.8132(5) -0.6376(12) 1.0653(7) 0.044(2) Uani 1 1 d . . .
C7 C 0.5646(8) -0.5915(13) 1.0594(7) 0.046(3) Uani 1 1 d . . .
H7A H 0.5779 -0.4964 1.0799 0.056 Uiso 1 1 calc R . .
N5 N 0.4493(6) -0.4676(12) 1.2534(7) 0.058(3) Uani 1 1 d . . .
C17 C 0.8148(11) -0.866(2) 0.9491(13) 0.091(6) Uani 1 1 d . . .
H17A H 0.8159 -0.9410 0.9088 0.109 Uiso 1 1 calc R . .
C5 C 0.4931(6) -0.5678(12) 1.2452(8) 0.037(2) Uani 1 1 d . . .
N2 N 0.6809(6) -1.0151(12) 1.2197(9) 0.058(3) Uani 1 1 d . . .
O4W O 0.9282(5) -0.3407(10) 1.0855(6) 0.052(2) Uani 1 1 d . . .
C14 C 0.7485(7) -0.4609(13) 0.9749(8) 0.042(3) Uani 1 1 d . . .
N7 N 0.5327(6) -0.7760(11) 0.9751(6) 0.047(2) Uani 1 1 d . . .
C10 C 0.7201(9) -0.2260(15) 1.0303(9) 0.053(3) Uani 1 1 d . . .
H10A H 0.7224 -0.1599 1.0755 0.064 Uiso 1 1 calc R . .
C13 C 0.7132(8) -0.4174(17) 0.8999(9) 0.057(3) Uani 1 1 d . . .
H13A H 0.7111 -0.4856 0.8557 0.068 Uiso 1 1 calc R . .
C8 C 0.5499(7) -0.6265(14) 0.9784(9) 0.053(3) Uani 1 1 d . . .
H8A H 0.5512 -0.5603 0.9333 0.064 Uiso 1 1 calc R . .
N8 N 0.7511(5) -0.3622(11) 1.0399(7) 0.040(2) Uani 1 1 d . . .
C15 C 0.7834(7) -0.6147(15) 0.9882(9) 0.049(3) Uani 1 1 d . . .
C2 C 0.6409(6) -0.9094(12) 1.2218(8) 0.041(3) Uani 1 1 d . . .
C18 C 0.8441(8) -0.8932(17) 1.0264(12) 0.069(4) Uani 1 1 d . . .
H18A H 0.8655 -0.9871 1.0403 0.083 Uiso 1 1 calc R . .
C16 C 0.7831(11) -0.7251(18) 0.9295(10) 0.065(4) Uani 1 1 d . . .
H16A H 0.7617 -0.7066 0.8765 0.078 Uiso 1 1 calc R . .
C11 C 0.6833(8) -0.1745(18) 0.9550(11) 0.069(4) Uani 1 1 d . . .
H11A H 0.6618 -0.0778 0.9500 0.083 Uiso 1 1 calc R . .
C6 C 0.5363(7) -0.8281(14) 1.0532(8) 0.044(3) Uani 1 1 d . . .
H6A H 0.5257 -0.9275 1.0682 0.053 Uiso 1 1 calc R . .
O1W O 0.4346(7) 0.2513(11) 0.6691(11) 0.101(4) Uani 1 1 d . . .
C19 C 0.8413(8) -0.7765(15) 1.0848(10) 0.055(3) Uani 1 1 d . . .
H19A H 0.8593 -0.7951 1.1391 0.066 Uiso 1 1 calc R . .
C9 C 0.5133(10) -0.8604(18) 0.9000(9) 0.073(4) Uani 1 1 d . . .
H9A H 0.5043 -0.9643 0.9141 0.109 Uiso 1 1 calc R . .
H9B H 0.5582 -0.8530 0.8612 0.109 Uiso 1 1 calc R . .
H9C H 0.4645 -0.8197 0.8748 0.109 Uiso 1 1 calc R . .
N4 N 0.4189(5) -0.9530(9) 1.2284(7) 0.040(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0289(7) 0.0355(8) 0.0320(8) 0.0011(8) -0.0009(9) 0.0004(6)
Fe1 0.0257(6) 0.0364(8) 0.0294(7) -0.0019(9) -0.0001(9) -0.0015(6)
N6 0.027(5) 0.037(6) 0.037(5) 0.001(4) 0.002(4) 0.002(4)
O2W 0.038(4) 0.037(4) 0.067(5) -0.015(5) -0.003(5) -0.002(3)
N1 0.043(5) 0.048(5) 0.042(5) 0.003(6) -0.004(5) -0.014(4)
C1 0.037(5) 0.033(5) 0.039(6) -0.012(6) 0.004(5) 0.000(4)
C3 0.034(6) 0.038(6) 0.047(8) 0.008(6) -0.003(6) 0.001(5)
C4 0.035(5) 0.032(5) 0.034(5) 0.004(6) 0.003(5) -0.002(4)
C12 0.061(9) 0.106(14) 0.051(9) 0.018(10) -0.027(7) -0.013(10)
N3 0.060(7) 0.073(8) 0.042(6) -0.002(6) 0.000(5) -0.001(6)
N9 0.034(5) 0.052(6) 0.046(6) -0.009(5) -0.005(5) 0.001(4)
C7 0.068(8) 0.040(6) 0.031(6) 0.003(5) 0.003(6) -0.013(6)
N5 0.050(6) 0.063(7) 0.062(8) -0.002(6) 0.001(5) 0.011(6)
C17 0.119(15) 0.068(11) 0.086(14) -0.041(10) 0.010(12) -0.010(11)
C5 0.029(5) 0.040(6) 0.042(7) -0.005(5) 0.003(5) -0.002(5)
N2 0.052(6) 0.046(5) 0.076(8) -0.016(6) -0.011(7) 0.011(5)
O4W 0.052(5) 0.065(6) 0.038(5) 0.013(4) 0.004(4) -0.009(4)
C14 0.039(6) 0.056(7) 0.032(6) 0.003(6) -0.004(5) -0.004(6)
N7 0.050(6) 0.062(7) 0.030(5) -0.001(5) 0.000(5) -0.006(5)
C10 0.060(8) 0.045(8) 0.054(8) 0.003(7) -0.009(7) 0.014(7)
C13 0.059(8) 0.068(9) 0.044(7) 0.009(7) -0.012(7) -0.004(7)
C8 0.059(8) 0.048(7) 0.053(8) -0.002(7) 0.000(7) -0.011(6)
N8 0.033(5) 0.043(5) 0.044(6) 0.009(5) -0.002(4) -0.003(4)
C15 0.042(6) 0.058(8) 0.046(7) 0.001(7) -0.001(6) -0.005(6)
C2 0.039(5) 0.046(6) 0.038(6) -0.008(6) -0.008(6) 0.001(5)
C18 0.059(8) 0.063(9) 0.086(12) -0.019(9) -0.010(8) -0.005(7)
C16 0.084(11) 0.070(11) 0.040(8) -0.013(8) -0.001(8) -0.010(9)
C11 0.067(9) 0.062(9) 0.079(11) 0.020(8) -0.022(8) 0.010(8)
C6 0.058(7) 0.037(6) 0.038(7) -0.005(5) -0.001(6) -0.007(6)
O1W 0.084(8) 0.092(8) 0.128(11) 0.007(9) 0.008(8) 0.000(6)
C19 0.048(7) 0.058(8) 0.059(8) 0.003(7) -0.007(7) 0.003(6)
C9 0.094(11) 0.088(11) 0.036(7) -0.010(8) -0.002(8) -0.003(9)
N4 0.040(5) 0.041(5) 0.037(5) 0.010(6) -0.004(5) -0.007(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1 O2W 2.196(8) . ?
Mn1 N1 2.198(10) . ?
Mn1 N4 2.208(9) 3_535 ?
Mn1 O4W 2.214(8) . ?
Mn1 N8 2.251(10) . ?
Mn1 N9 2.284(11) . ?
Fe1 C5 1.936(11) . ?
Fe1 C1 1.940(10) . ?
Fe1 C4 1.939(10) . ?
Fe1 C3 1.935(15) . ?
Fe1 C2 1.951(11) . ?
Fe1 N6 1.976(12) . ?
N6 C6 1.313(15) . ?
N6 C7 1.380(14) . ?
N1 C1 1.135(12) . ?
C3 N3 1.144(17) . ?
C4 N4 1.138(11) . ?
C12 C13 1.37(2) . ?
C12 C11 1.38(2) . ?
N9 C15 1.339(16) . ?
N9 C19 1.350(16) . ?
C7 C8 1.353(18) . ?
N5 C5 1.146(13) . ?
C17 C18 1.34(2) . ?
C17 C16 1.38(2) . ?
N2 C2 1.141(14) . ?
C14 N8 1.359(15) . ?
C14 C13 1.384(16) . ?
C14 C15 1.492(17) . ?
N7 C6 1.331(15) . ?
N7 C8 1.356(14) . ?
N7 C9 1.449(16) . ?
C10 N8 1.318(15) . ?
C10 C11 1.419(19) . ?
C15 C16 1.356(19) . ?
C18 C19 1.39(2) . ?
N4 Mn1 2.208(9) 3_435 ?

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
O2W Mn1 N1 90.1(4) . . ?
O2W Mn1 N4 99.3(4) . 3_535 ?
N1 Mn1 N4 98.1(4) . 3_535 ?
O2W Mn1 O4W 87.8(3) . . ?
N1 Mn1 O4W 177.8(4) . . ?
N4 Mn1 O4W 83.0(3) 3_535 . ?
O2W Mn1 N8 96.8(4) . . ?
N1 Mn1 N8 95.9(4) . . ?
N4 Mn1 N8 158.5(4) 3_535 . ?
O4W Mn1 N8 83.6(3) . . ?
O2W Mn1 N9 168.9(4) . . ?
N1 Mn1 N9 89.6(4) . . ?
N4 Mn1 N9 91.7(3) 3_535 . ?
O4W Mn1 N9 92.3(4) . . ?
N8 Mn1 N9 72.2(4) . . ?
C5 Fe1 C1 89.4(4) . . ?
C5 Fe1 C4 90.5(4) . . ?
C1 Fe1 C4 179.0(6) . . ?
C5 Fe1 C3 86.0(5) . . ?
C1 Fe1 C3 89.6(6) . . ?
C4 Fe1 C3 89.3(5) . . ?
C5 Fe1 C2 175.9(6) . . ?
C1 Fe1 C2 90.9(4) . . ?
C4 Fe1 C2 89.1(4) . . ?
C3 Fe1 C2 89.9(6) . . ?
C5 Fe1 N6 91.4(5) . . ?
C1 Fe1 N6 90.3(5) . . ?
C4 Fe1 N6 90.7(5) . . ?
C3 Fe1 N6 177.4(4) . . ?
C2 Fe1 N6 92.6(5) . . ?
C6 N6 C7 105.9(10) . . ?
C6 N6 Fe1 127.8(9) . . ?
C7 N6 Fe1 126.2(8) . . ?
C1 N1 Mn1 150.3(10) . . ?
N1 C1 Fe1 176.6(11) . . ?
N3 C3 Fe1 179.6(12) . . ?
N4 C4 Fe1 173.8(11) . . ?
C13 C12 C11 119.8(14) . . ?
C15 N9 C19 118.2(11) . . ?
C15 N9 Mn1 118.3(8) . . ?
C19 N9 Mn1 123.4(8) . . ?
C8 C7 N6 108.1(11) . . ?
C18 C17 C16 120.3(15) . . ?
N5 C5 Fe1 178.9(11) . . ?
N8 C14 C13 119.7(11) . . ?
N8 C14 C15 117.9(10) . . ?
C13 C14 C15 122.4(12) . . ?
C6 N7 C8 107.1(10) . . ?
C6 N7 C9 127.3(11) . . ?
C8 N7 C9 125.6(11) . . ?
N8 C10 C11 123.6(14) . . ?
C12 C13 C14 121.2(14) . . ?
C7 C8 N7 107.3(12) . . ?
C10 N8 C14 119.4(11) . . ?
C10 N8 Mn1 123.7(9) . . ?
C14 N8 Mn1 116.5(7) . . ?
N9 C15 C16 121.9(13) . . ?
N9 C15 C14 114.0(11) . . ?
C16 C15 C14 124.1(13) . . ?
N2 C2 Fe1 176.0(11) . . ?
C17 C18 C19 117.9(15) . . ?
C15 C16 C17 119.5(15) . . ?
C12 C11 C10 116.4(14) . . ?
N6 C6 N7 111.5(11) . . ?
N9 C19 C18 122.2(14) . . ?
C4 N4 Mn1 150.9(10) . 3_435 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.105

#===End

data_2
_database_code_depnum_ccdc_archive 'CCDC 695208'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Fe Mn N9 O'
_chemical_formula_weight         483.17

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'-x, y-1/2, -z'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.199(8)
_cell_length_b                   7.258(4)
_cell_length_c                   22.234(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2130(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2499
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2499
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2499
_reflns_number_gt                2157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+3.6000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2499
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.25179(3) -0.2500 0.216633(19) 0.02125(11) Uani 1 2 d S . .
Mn1 Mn 0.47062(3) 0.2500 0.321503(19) 0.01988(11) Uani 1 2 d S . .
C1 C 0.34881(15) -0.0653(3) 0.24207(10) 0.0266(4) Uani 1 1 d . . .
C2 C 0.3160(2) -0.2500 0.13951(15) 0.0372(8) Uani 1 2 d S . .
C3 C 0.15559(15) -0.4355(3) 0.18973(9) 0.0265(4) Uani 1 1 d . . .
C4 C 0.2378(3) -0.2500 0.35263(16) 0.0442(9) Uani 1 2 d S . .
H4 H 0.3076 -0.2500 0.3584 0.053 Uiso 1 2 calc SR . .
C5 C 0.1684(3) -0.2500 0.39665(17) 0.0529(11) Uani 1 2 d S . .
H5 H 0.1806 -0.2500 0.4378 0.063 Uiso 1 2 calc SR . .
C6 C 0.0920(2) -0.2500 0.30984(16) 0.0380(8) Uani 1 2 d S . .
H6 H 0.0409 -0.2500 0.2810 0.046 Uiso 1 2 calc SR . .
C7 C 0.5655(3) 0.2500 0.45229(16) 0.0443(9) Uani 1 2 d S . .
H7 H 0.6247 0.2500 0.4296 0.053 Uiso 1 2 calc SR . .
C8 C 0.5738(3) 0.2500 0.51411(17) 0.0536(11) Uani 1 2 d S . .
H8 H 0.6370 0.2500 0.5326 0.064 Uiso 1 2 calc SR . .
C9 C 0.4868(3) 0.2500 0.54755(17) 0.0560(11) Uani 1 2 d S . .
H9 H 0.4899 0.2500 0.5893 0.067 Uiso 1 2 calc SR . .
C10 C 0.3946(3) 0.2500 0.51867(16) 0.0490(10) Uani 1 2 d S . .
H10 H 0.3348 0.2500 0.5408 0.059 Uiso 1 2 calc SR . .
C11 C 0.3917(3) 0.2500 0.45639(15) 0.0332(7) Uani 1 2 d S . .
C12 C 0.2961(3) 0.2500 0.42133(15) 0.0355(8) Uani 1 2 d S . .
C13 C 0.2011(3) 0.2500 0.44794(19) 0.0612(13) Uani 1 2 d S . .
H13 H 0.1951 0.2500 0.4896 0.073 Uiso 1 2 calc SR . .
C14 C 0.1160(3) 0.2500 0.4123(2) 0.0738(15) Uani 1 2 d S . .
H14 H 0.0519 0.2500 0.4298 0.089 Uiso 1 2 calc SR . .
C15 C 0.1261(3) 0.2500 0.3511(2) 0.0565(11) Uani 1 2 d S . .
H15 H 0.0695 0.2500 0.3262 0.068 Uiso 1 2 calc SR . .
C16 C 0.2222(3) 0.2500 0.32755(18) 0.0417(8) Uani 1 2 d S . .
H16 H 0.2293 0.2500 0.2859 0.050 Uiso 1 2 calc SR . .
N1 N 0.40462(13) 0.0425(3) 0.25959(9) 0.0362(5) Uani 1 1 d . . .
N4 N 0.19021(19) -0.2500 0.29789(12) 0.0283(6) Uani 1 2 d S . .
N6 N 0.4773(2) 0.2500 0.42335(12) 0.0315(6) Uani 1 2 d S . .
N7 N 0.3062(2) 0.2500 0.36137(12) 0.0330(6) Uani 1 2 d S . .
N8 N 0.3599(3) -0.2500 0.09494(15) 0.0716(13) Uani 1 2 d S . .
N5 N 0.0766(2) -0.2500 0.36894(14) 0.0464(8) Uani 1 2 d S . .
H5A H 0.0186 -0.2500 0.3866 0.056 Uiso 1 2 calc SR . .
N3 N 0.09642(13) -0.5431(3) 0.17670(9) 0.0359(4) Uani 1 1 d . . .
O1W O 0.8441(12) 0.2500 0.4514(5) 0.234(12) Uani 0.50 2 d SP . .
O1W' O 0.8384(10) 0.2500 0.4072(9) 0.185(7) Uani 0.50 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01701(19) 0.01840(19) 0.0283(2) 0.000 -0.00508(17) 0.000
Mn1 0.0166(2) 0.0184(2) 0.0246(2) 0.000 0.00060(17) 0.000
C1 0.0218(9) 0.0232(10) 0.0347(11) -0.0028(9) -0.0024(9) 0.0032(9)
C2 0.0230(15) 0.055(2) 0.0334(19) 0.000 -0.0098(14) 0.000
C3 0.0213(9) 0.0248(10) 0.0333(11) -0.0019(9) -0.0016(8) -0.0003(9)
C4 0.0301(18) 0.068(3) 0.0344(19) 0.000 -0.0065(15) 0.000
C5 0.042(2) 0.085(3) 0.032(2) 0.000 -0.0036(16) 0.000
C6 0.0248(16) 0.050(2) 0.039(2) 0.000 -0.0023(14) 0.000
C7 0.0377(19) 0.060(2) 0.0351(19) 0.000 -0.0031(16) 0.000
C8 0.055(2) 0.071(3) 0.035(2) 0.000 -0.0139(18) 0.000
C9 0.074(3) 0.068(3) 0.0251(18) 0.000 0.0008(19) 0.000
C10 0.053(2) 0.063(3) 0.0312(19) 0.000 0.0111(17) 0.000
C11 0.0382(18) 0.0283(16) 0.0330(18) 0.000 0.0088(14) 0.000
C12 0.0371(18) 0.0344(18) 0.0349(18) 0.000 0.0115(15) 0.000
C13 0.041(2) 0.101(4) 0.042(2) 0.000 0.0183(18) 0.000
C14 0.030(2) 0.116(4) 0.075(3) 0.000 0.020(2) 0.000
C15 0.0276(19) 0.077(3) 0.065(3) 0.000 0.0012(18) 0.000
C16 0.0306(17) 0.050(2) 0.045(2) 0.000 0.0021(15) 0.000
N1 0.0264(9) 0.0275(10) 0.0546(12) -0.0103(10) -0.0061(9) -0.0012(8)
N4 0.0234(12) 0.0309(14) 0.0305(14) 0.000 -0.0020(11) 0.000
N6 0.0316(14) 0.0347(14) 0.0281(14) 0.000 0.0013(11) 0.000
N7 0.0253(13) 0.0377(15) 0.0361(15) 0.000 0.0042(12) 0.000
N8 0.0387(19) 0.141(4) 0.0350(19) 0.000 -0.0025(16) 0.000
N5 0.0301(15) 0.068(2) 0.0412(17) 0.000 0.0077(13) 0.000
N3 0.0293(9) 0.0350(10) 0.0435(11) -0.0091(10) 0.0021(9) -0.0073(9)
O1W 0.111(10) 0.52(4) 0.072(7) 0.000 0.000(7) 0.000
O1W' 0.083(8) 0.170(12) 0.30(2) 0.000 -0.040(13) 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.913(4) . ?
Fe1 C1 1.938(2) . ?
Fe1 C1 1.938(2) 3_545 ?
Fe1 C3 1.945(2) 3_545 ?
Fe1 C3 1.945(2) . ?
Fe1 N4 1.981(3) . ?
Mn1 N1 2.218(2) . ?
Mn1 N1 2.218(2) 3 ?
Mn1 N3 2.239(2) 8_666 ?
Mn1 N3 2.239(2) 6_656 ?
Mn1 N6 2.266(3) . ?
Mn1 N7 2.344(3) . ?
C1 N1 1.143(3) . ?
C2 N8 1.148(5) . ?
C3 N3 1.142(3) . ?
C4 C5 1.340(5) . ?
C4 N4 1.370(4) . ?
C4 H4 0.9300 . ?
C5 N5 1.359(5) . ?
C5 H5 0.9300 . ?
C6 N4 1.324(4) . ?
C6 N5 1.330(5) . ?
C6 H6 0.9300 . ?
C7 N6 1.330(4) . ?
C7 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 N6 1.348(4) . ?
C11 C12 1.484(5) . ?
C12 N7 1.340(4) . ?
C12 C13 1.385(5) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9300 . ?
C16 N7 1.340(4) . ?
C16 H16 0.9300 . ?
N5 H5A 0.8600 . ?
N3 Mn1 2.239(2) 6_556 ?
O1W O1W' 0.986(19) . ?

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
C2 Fe1 C1 88.22(10) . . ?
C2 Fe1 C1 88.22(10) . 3_545 ?
C1 Fe1 C1 87.51(13) . 3_545 ?
C2 Fe1 C3 90.77(10) . 3_545 ?
C1 Fe1 C3 92.43(10) . 3_545 ?
C1 Fe1 C3 178.99(9) 3_545 3_545 ?
C2 Fe1 C3 90.77(10) . . ?
C1 Fe1 C3 178.99(9) . . ?
C1 Fe1 C3 92.43(10) 3_545 . ?
C3 Fe1 C3 87.60(13) 3_545 . ?
C2 Fe1 N4 177.93(12) . . ?
C1 Fe1 N4 90.29(9) . . ?
C1 Fe1 N4 90.29(9) 3_545 . ?
C3 Fe1 N4 90.73(9) 3_545 . ?
C3 Fe1 N4 90.73(9) . . ?
N1 Mn1 N1 85.50(11) . 3 ?
N1 Mn1 N3 139.24(8) . 8_666 ?
N1 Mn1 N3 81.21(8) 3 8_666 ?
N1 Mn1 N3 81.21(8) . 6_656 ?
N1 Mn1 N3 139.24(8) 3 6_656 ?
N3 Mn1 N3 84.23(11) 8_666 6_656 ?
N1 Mn1 N6 129.45(7) . . ?
N1 Mn1 N6 129.45(7) 3 . ?
N3 Mn1 N6 87.32(7) 8_666 . ?
N3 Mn1 N6 87.32(7) 6_656 . ?
N1 Mn1 N7 82.60(8) . . ?
N1 Mn1 N7 82.60(8) 3 . ?
N3 Mn1 N7 132.83(6) 8_666 . ?
N3 Mn1 N7 132.83(7) 6_656 . ?
N6 Mn1 N7 70.01(10) . . ?
N1 C1 Fe1 177.0(2) . . ?
N8 C2 Fe1 176.0(3) . . ?
N3 C3 Fe1 176.4(2) . . ?
C5 C4 N4 109.6(3) . . ?
C5 C4 H4 125.2 . . ?
N4 C4 H4 125.2 . . ?
C4 C5 N5 106.1(3) . . ?
C4 C5 H5 126.9 . . ?
N5 C5 H5 126.9 . . ?
N4 C6 N5 110.4(3) . . ?
N4 C6 H6 124.8 . . ?
N5 C6 H6 124.8 . . ?
N6 C7 C8 123.5(4) . . ?
N6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N6 C11 C10 121.4(3) . . ?
N6 C11 C12 115.3(3) . . ?
C10 C11 C12 123.3(3) . . ?
N7 C12 C13 121.0(3) . . ?
N7 C12 C11 115.9(3) . . ?
C13 C12 C11 123.0(3) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
N7 C16 C15 123.4(4) . . ?
N7 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C1 N1 Mn1 158.32(19) . . ?
C6 N4 C4 105.7(3) . . ?
C6 N4 Fe1 125.8(2) . . ?
C4 N4 Fe1 128.5(2) . . ?
C7 N6 C11 118.0(3) . . ?
C7 N6 Mn1 121.2(2) . . ?
C11 N6 Mn1 120.8(2) . . ?
C16 N7 C12 118.4(3) . . ?
C16 N7 Mn1 123.7(2) . . ?
C12 N7 Mn1 118.0(2) . . ?
C6 N5 C5 108.2(3) . . ?
C6 N5 H5A 125.9 . . ?
C5 N5 H5A 125.9 . . ?
C3 N3 Mn1 164.03(19) . 6_556 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.061

#===End

data_3
_database_code_depnum_ccdc_archive 'CCDC 695209'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H12 Fe Mn N7 O2'
_chemical_formula_weight         373.06

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.4090(15)
_cell_length_b                   13.701(3)
_cell_length_c                   15.038(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1526.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3469
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.47

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14652
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3469
_reflns_number_gt                3213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.2210P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(19)
_refine_ls_number_reflns         3469
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.01054(4) 0.841871(17) 0.203836(16) 0.01507(7) Uani 1 1 d . . .
Mn1 Mn 1.49050(5) 1.098925(18) 0.181644(18) 0.01758(7) Uani 1 1 d . . .
C1 C 1.1833(3) 0.93464(19) 0.15770(17) 0.0199(5) Uani 1 1 d . . .
C2 C 0.8193(3) 0.93408(18) 0.17319(18) 0.0207(5) Uani 1 1 d . . .
C3 C 0.8336(3) 0.7532(2) 0.25466(16) 0.0216(5) Uani 1 1 d . . .
C4 C 1.1962(3) 0.7530(2) 0.24534(16) 0.0216(5) Uani 1 1 d . . .
C5 C 1.0397(3) 0.90714(15) 0.31675(14) 0.0238(5) Uani 1 1 d . . .
C6 C 0.9946(5) 0.67826(15) 0.07756(15) 0.0361(5) Uani 1 1 d . . .
H6 H 0.9890 0.6326 0.1233 0.043 Uiso 1 1 calc R . .
C7 C 1.0072(5) 0.81319(17) 0.00511(14) 0.0377(5) Uani 1 1 d . . .
H7 H 1.0118 0.8795 -0.0078 0.045 Uiso 1 1 calc R . .
C8 C 1.0056(5) 0.7416(2) -0.05510(15) 0.0478(6) Uani 1 1 d . . .
H8 H 1.0093 0.7484 -0.1166 0.057 Uiso 1 1 calc R . .
C9 C 1.5443(5) 0.9621(2) 0.3652(2) 0.0670(11) Uani 1 1 d . . .
H9A H 1.4940 0.9496 0.4229 0.101 Uiso 1 1 calc R . .
H9B H 1.6671 0.9835 0.3715 0.101 Uiso 1 1 calc R . .
H9C H 1.5410 0.9034 0.3304 0.101 Uiso 1 1 calc R . .
C10 C 1.6606(6) 1.2135(3) 0.0124(2) 0.0840(15) Uani 1 1 d . . .
H10A H 1.6407 1.2263 -0.0496 0.126 Uiso 1 1 calc R . .
H10B H 1.7740 1.1806 0.0198 0.126 Uiso 1 1 calc R . .
H10C H 1.6625 1.2740 0.0445 0.126 Uiso 1 1 calc R . .
N1 N 1.2877(3) 0.99137(17) 0.13405(15) 0.0263(5) Uani 1 1 d . . .
N2 N 0.7043(3) 0.98706(18) 0.16057(17) 0.0309(6) Uani 1 1 d . . .
N3 N 0.7269(3) 0.70081(18) 0.28213(17) 0.0292(5) Uani 1 1 d . . .
N4 N 1.3065(3) 0.70061(19) 0.26877(16) 0.0311(6) Uani 1 1 d . . .
N5 N 1.0649(3) 0.94590(15) 0.38352(14) 0.0376(5) Uani 1 1 d . . .
N6 N 1.0009(3) 0.77386(11) 0.08893(10) 0.0223(3) Uani 1 1 d . . .
N7 N 0.9973(4) 0.65677(16) -0.00831(14) 0.0459(5) Uani 1 1 d . . .
H7A H 0.981(5) 0.595(2) -0.0224(18) 0.056(9) Uiso 1 1 d . . .
O1 O 1.5196(3) 1.15363(13) 0.04543(11) 0.0366(4) Uani 1 1 d . . .
O2 O 1.4414(2) 1.03641(14) 0.32174(12) 0.0372(4) Uani 1 1 d . . .
H1 H 1.476(6) 1.124(2) 0.008(2) 0.057(11) Uiso 1 1 d . . .
H2 H 1.322(5) 1.028(2) 0.331(2) 0.063(10) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01144(12) 0.01397(12) 0.01979(12) 0.00077(9) 0.00012(15) -0.00008(13)
Mn1 0.01326(14) 0.01574(13) 0.02374(14) -0.00294(10) -0.00086(16) 0.00048(14)
C1 0.0165(10) 0.0198(14) 0.0233(12) -0.0042(10) -0.0016(9) 0.0014(8)
C2 0.0175(10) 0.0183(14) 0.0263(12) 0.0002(10) 0.0017(10) -0.0006(8)
C3 0.0187(11) 0.0193(14) 0.0268(13) -0.0007(10) -0.0023(9) 0.0005(9)
C4 0.0191(11) 0.0220(14) 0.0235(13) 0.0033(11) 0.0002(9) 0.0003(9)
C5 0.0241(11) 0.0217(10) 0.0257(10) 0.0027(8) 0.0021(9) -0.0021(8)
C6 0.0438(13) 0.0254(10) 0.0389(12) -0.0079(9) -0.0022(17) -0.0031(14)
C7 0.0490(15) 0.0397(12) 0.0244(10) 0.0027(9) -0.0037(19) -0.0051(16)
C8 0.0511(15) 0.0678(17) 0.0245(11) -0.0103(10) -0.0005(19) -0.001(2)
C9 0.079(3) 0.069(2) 0.0534(19) 0.0218(16) 0.0115(18) 0.0302(19)
C10 0.112(3) 0.090(3) 0.050(2) -0.004(2) 0.026(2) -0.060(3)
N1 0.0229(10) 0.0247(12) 0.0313(12) -0.0021(9) 0.0009(9) -0.0079(8)
N2 0.0239(10) 0.0275(13) 0.0412(14) -0.0006(10) -0.0007(10) 0.0083(8)
N3 0.0235(10) 0.0289(13) 0.0352(13) 0.0044(10) 0.0026(10) -0.0079(8)
N4 0.0245(11) 0.0329(14) 0.0357(12) 0.0070(10) -0.0023(10) 0.0062(9)
N5 0.0491(14) 0.0332(12) 0.0304(11) -0.0056(9) -0.0019(9) -0.0025(9)
N6 0.0207(8) 0.0219(7) 0.0244(8) -0.0007(6) -0.0010(11) -0.0017(10)
N7 0.0487(12) 0.0432(12) 0.0458(12) -0.0231(10) -0.0050(16) 0.0003(18)
O1 0.0455(11) 0.0396(9) 0.0247(8) 0.0026(7) 0.0030(10) -0.0122(11)
O2 0.0338(10) 0.0422(10) 0.0357(10) 0.0077(8) 0.0017(8) 0.0006(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.933(3) . ?
Fe1 C4 1.940(3) . ?
Fe1 C3 1.943(3) . ?
Fe1 C5 1.931(2) . ?
Fe1 C2 1.954(2) . ?
Fe1 N6 1.9645(15) . ?
Mn1 N4 2.181(2) 3_855 ?
Mn1 O1 2.1918(16) . ?
Mn1 N3 2.200(2) 3_755 ?
Mn1 N1 2.223(2) . ?
Mn1 N2 2.227(2) 1_655 ?
Mn1 O2 2.3031(19) . ?
C1 N1 1.153(3) . ?
C2 N2 1.135(3) . ?
C3 N3 1.146(4) . ?
C4 N4 1.144(4) . ?
C5 N5 1.151(3) . ?
C6 N6 1.322(2) . ?
C6 N7 1.325(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.334(3) . ?
C7 N6 1.372(3) . ?
C7 H7 0.9300 . ?
C8 N7 1.361(3) . ?
C8 H8 0.9300 . ?
C9 O2 1.430(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O1 1.418(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 Mn1 2.227(2) 1_455 ?
N3 Mn1 2.200(2) 3_745 ?
N4 Mn1 2.181(2) 3_845 ?
N7 H7A 0.89(3) . ?
O1 H1 0.77(3) . ?
O2 H2 0.90(3) . ?

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
C1 Fe1 C4 93.37(11) . . ?
C1 Fe1 C3 177.19(11) . . ?
C4 Fe1 C3 87.67(8) . . ?
C1 Fe1 C5 86.39(10) . . ?
C4 Fe1 C5 85.91(10) . . ?
C3 Fe1 C5 91.08(10) . . ?
C1 Fe1 C2 88.31(8) . . ?
C4 Fe1 C2 174.88(11) . . ?
C3 Fe1 C2 90.44(11) . . ?
C5 Fe1 C2 89.37(10) . . ?
C1 Fe1 N6 91.15(9) . . ?
C4 Fe1 N6 90.62(10) . . ?
C3 Fe1 N6 91.44(9) . . ?
C5 Fe1 N6 175.62(9) . . ?
C2 Fe1 N6 94.18(10) . . ?
N4 Mn1 O1 91.91(9) 3_855 . ?
N4 Mn1 N3 90.85(7) 3_855 3_755 ?
O1 Mn1 N3 94.95(9) . 3_755 ?
N4 Mn1 N1 178.05(9) 3_855 . ?
O1 Mn1 N1 89.55(8) . . ?
N3 Mn1 N1 90.32(9) 3_755 . ?
N4 Mn1 N2 89.87(9) 3_855 1_655 ?
O1 Mn1 N2 91.86(9) . 1_655 ?
N3 Mn1 N2 173.12(9) 3_755 1_655 ?
N1 Mn1 N2 88.78(7) . 1_655 ?
N4 Mn1 O2 91.93(8) 3_855 . ?
O1 Mn1 O2 176.01(8) . . ?
N3 Mn1 O2 83.91(8) 3_755 . ?
N1 Mn1 O2 86.63(8) . . ?
N2 Mn1 O2 89.23(8) 1_655 . ?
N1 C1 Fe1 176.9(2) . . ?
N2 C2 Fe1 175.8(3) . . ?
N3 C3 Fe1 177.9(2) . . ?
N4 C4 Fe1 179.1(2) . . ?
N5 C5 Fe1 177.1(2) . . ?
N6 C6 N7 110.2(2) . . ?
N6 C6 H6 124.9 . . ?
N7 C6 H6 124.9 . . ?
C8 C7 N6 109.6(2) . . ?
C8 C7 H7 125.2 . . ?
N6 C7 H7 125.2 . . ?
C7 C8 N7 106.1(2) . . ?
C7 C8 H8 126.9 . . ?
N7 C8 H8 126.9 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 N1 Mn1 143.2(2) . . ?
C2 N2 Mn1 161.8(2) . 1_455 ?
C3 N3 Mn1 173.1(2) . 3_745 ?
C4 N4 Mn1 177.5(2) . 3_845 ?
C6 N6 C7 105.76(17) . . ?
C6 N6 Fe1 125.81(14) . . ?
C7 N6 Fe1 128.37(13) . . ?
C6 N7 C8 108.35(19) . . ?
C6 N7 H7A 116.4(18) . . ?
C8 N7 H7A 134.8(18) . . ?
C10 O1 Mn1 126.7(2) . . ?
C10 O1 H1 111(3) . . ?
Mn1 O1 H1 118(2) . . ?
C9 O2 Mn1 126.77(18) . . ?
C9 O2 H2 112(2) . . ?
Mn1 O2 H2 110(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055

#===End