# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Miguel Clemente-Leon'
_publ_contact_author_email       MIGUEL.CLEMENTE@UV.ES

_publ_section_title              
;
2D and 3D bimetallic oxalate-based
ferromagnets prepared by insertion of different FeIII
spin crossover complexes
;
loop_
_publ_author_name
'Miguel Clemente-Leon'
'Eugenio Coronado'
'Maurici Lopez-Jorda'

# Attachment 'C54H52Cr2Fe2Mn2N14O41.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 762043'
#TrackingRef 'C54H52Cr2Fe2Mn2N14O41.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52 Cr2 Fe2 Mn2 N14 O41'
_chemical_formula_weight         1878.66

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'
Cr Cr 0.3209 0.6236 '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           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   12.712(3)
_cell_length_b                   15.933(3)
_cell_length_c                   18.379(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.59(3)
_cell_angle_gamma                90.00
_cell_volume                     3567.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20271
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.07

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The small size of the crystals gave rise to a very weak scattering.
Due to this the number of reflections was not enough to carry out anisotropic
refinement of all the atoms.
Thus, only Mn, Cr and Fe atoms were refined anisotropically.
One of two crystallographically independent
nitromethane solvent molecules was modeled
in two orientations. Restraints (distances and thermal parameters)
were applied in the refinement of the structure
to stabilize this disordered nitromethane molecule.
;

_diffrn_ambient_temperature      120(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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20271
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.2538
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.07
_reflns_number_total             10434
_reflns_number_gt                4367
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^ > 2\s(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^)+(0.0496P)^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   0.36(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10434
_refine_ls_number_parameters     509
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_restrained_S_all      0.827
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002

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 0.4639(11) 0.9328(8) 0.4977(8) 0.027(4) Uiso 1 1 d . . .
C2 C 0.5721(10) 0.9732(8) 0.4945(7) 0.024(3) Uiso 1 1 d . . .
C3 C 0.3740(9) 1.2107(8) 0.4083(6) 0.021(3) Uiso 1 1 d . . .
C4 C 0.5877(9) 0.7227(9) 0.6678(6) 0.020(3) Uiso 1 1 d . . .
C5 C 0.3143(11) 0.9399(8) 0.2300(7) 0.030(4) Uiso 1 1 d . . .
C6 C 0.2164(10) 0.9884(8) 0.2438(7) 0.029(3) Uiso 1 1 d . . .
C7 C 0.0585(11) 0.9904(9) -0.0075(8) 0.032(4) Uiso 1 1 d . . .
C8 C -0.0456(10) 0.9433(8) 0.0039(7) 0.022(3) Uiso 1 1 d . . .
C9 C 0.8596(10) 1.2217(9) 0.9153(7) 0.029(4) Uiso 1 1 d . . .
C10 C 0.8919(10) 1.2196(10) 0.8373(8) 0.033(4) Uiso 1 1 d . . .
C11 C 0.7984(10) 0.9354(8) 0.7401(7) 0.022(3) Uiso 1 1 d . . .
C12 C 0.6973(10) 0.9859(8) 0.7457(7) 0.021(3) Uiso 1 1 d . . .
C40 C 0.6551(10) 0.9576(8) 0.0857(7) 0.023(3) Uiso 1 1 d . . .
C41 C 0.7325(8) 1.0213(7) 0.0989(6) 0.013(3) Uiso 1 1 d . . .
H41 H 0.7683 1.0310 0.0620 0.015 Uiso 1 1 calc R . .
C42 C 0.7599(10) 1.0709(8) 0.1624(7) 0.028(3) Uiso 1 1 d . . .
H42 H 0.8130 1.1126 0.1695 0.034 Uiso 1 1 calc R . .
C43 C 0.7024(9) 1.0549(8) 0.2168(6) 0.020(3) Uiso 1 1 d . . .
C44 C 0.6232(10) 0.9922(8) 0.2054(7) 0.026(3) Uiso 1 1 d . . .
H44 H 0.5854 0.9844 0.2414 0.032 Uiso 1 1 calc R . .
C45 C 0.5991(10) 0.9413(8) 0.1418(7) 0.023(3) Uiso 1 1 d . . .
C46 C 0.5275(9) 0.8726(7) 0.1372(6) 0.018(3) Uiso 1 1 d . . .
H46 H 0.4938 0.8667 0.1757 0.022 Uiso 1 1 calc R . .
C47 C 0.4407(10) 0.7410(8) 0.0908(7) 0.032(3) Uiso 1 1 d . . .
H47A H 0.3934 0.7531 0.1226 0.038 Uiso 1 1 calc R . .
H47B H 0.4896 0.6954 0.1136 0.038 Uiso 1 1 calc R . .
C48 C 0.3732(9) 0.7175(9) 0.0119(6) 0.027(3) Uiso 1 1 d . . .
H48A H 0.3485 0.6598 0.0111 0.032 Uiso 1 1 calc R . .
H48B H 0.3093 0.7535 -0.0042 0.032 Uiso 1 1 calc R . .
C49 C 0.5109(10) 0.6547(9) -0.0477(7) 0.036(4) Uiso 1 1 d . . .
H49A H 0.5187 0.6528 -0.0987 0.043 Uiso 1 1 calc R . .
H49B H 0.4754 0.6033 -0.0390 0.043 Uiso 1 1 calc R . .
C50 C 0.6215(9) 0.6621(8) 0.0090(7) 0.024(3) Uiso 1 1 d . . .
H50A H 0.6164 0.6473 0.0591 0.028 Uiso 1 1 calc R . .
H50B H 0.6723 0.6236 -0.0041 0.028 Uiso 1 1 calc R . .
C51 C 0.7278(10) 0.7678(8) -0.0445(7) 0.030(3) Uiso 1 1 d . . .
H51A H 0.7712 0.7189 -0.0484 0.036 Uiso 1 1 calc R . .
H51B H 0.7777 0.8141 -0.0254 0.036 Uiso 1 1 calc R . .
C52 C 0.6535(10) 0.7897(9) -0.1218(7) 0.040(4) Uiso 1 1 d . . .
H52A H 0.6938 0.8200 -0.1511 0.048 Uiso 1 1 calc R . .
H52B H 0.6227 0.7393 -0.1493 0.048 Uiso 1 1 calc R . .
C53 C 0.5189(10) 0.8996(8) -0.1595(7) 0.031(3) Uiso 1 1 d . . .
H53 H 0.5461 0.9058 -0.2012 0.037 Uiso 1 1 calc R . .
C54 C 0.4288(10) 0.9527(8) -0.1555(7) 0.025(3) Uiso 1 1 d . . .
C55 C 0.3911(9) 1.0073(8) -0.2178(7) 0.024(3) Uiso 1 1 d . . .
H55 H 0.4281 1.0127 -0.2545 0.028 Uiso 1 1 calc R . .
C56 C 0.2936(9) 1.0537(9) -0.2221(7) 0.023(3) Uiso 1 1 d . . .
C57 C 0.2374(9) 1.0430(8) -0.1695(6) 0.023(3) Uiso 1 1 d . . .
H57 H 0.1727 1.0726 -0.1742 0.028 Uiso 1 1 calc R . .
C58 C 0.2760(11) 0.9886(9) -0.1097(8) 0.037(4) Uiso 1 1 d . . .
H58 H 0.2360 0.9801 -0.0752 0.045 Uiso 1 1 calc R . .
C59 C 0.3750(9) 0.9459(7) -0.1006(6) 0.010(3) Uiso 1 1 d . . .
C60 C 0.1433(10) 0.9493(8) 0.5912(7) 0.025(3) Uiso 1 1 d . . .
C61 C 0.2397(10) 0.9063(9) 0.6015(7) 0.033(4) Uiso 1 1 d . . .
H61 H 0.2789 0.9135 0.5663 0.040 Uiso 1 1 calc R . .
C62 C 0.2829(10) 0.8505(8) 0.6646(7) 0.028(3) Uiso 1 1 d . . .
H62 H 0.3484 0.8213 0.6717 0.034 Uiso 1 1 calc R . .
C63 C 0.2179(10) 0.8440(8) 0.7140(7) 0.028(3) Uiso 1 1 d . . .
C64 C 0.1259(10) 0.8850(9) 0.7083(7) 0.033(3) Uiso 1 1 d . . .
H64 H 0.0884 0.8766 0.7444 0.039 Uiso 1 1 calc R . .
C65 C 0.0842(10) 0.9411(8) 0.6485(7) 0.025(3) Uiso 1 1 d . . .
C66 C -0.0057(10) 0.9948(8) 0.6461(7) 0.030(3) Uiso 1 1 d . . .
H66 H -0.0392 0.9878 0.6845 0.036 Uiso 1 1 calc R . .
C67 C -0.1306(9) 1.1093(9) 0.6089(7) 0.030(3) Uiso 1 1 d . . .
H67A H -0.0974 1.1603 0.6340 0.036 Uiso 1 1 calc R . .
H67B H -0.1716 1.0826 0.6397 0.036 Uiso 1 1 calc R . .
C68 C -0.2038(10) 1.1280(9) 0.5308(7) 0.036(4) Uiso 1 1 d . . .
H68A H -0.2492 1.1764 0.5326 0.043 Uiso 1 1 calc R . .
H68B H -0.2517 1.0805 0.5122 0.043 Uiso 1 1 calc R . .
C69 C -0.0959(10) 1.2334(9) 0.4768(7) 0.039(4) Uiso 1 1 d . . .
H69A H -0.1458 1.2716 0.4913 0.047 Uiso 1 1 calc R . .
H69B H -0.0939 1.2479 0.4260 0.047 Uiso 1 1 calc R . .
C70 C 0.0188(9) 1.2414(8) 0.5322(7) 0.028(3) Uiso 1 1 d . . .
H70A H 0.0559 1.2891 0.5180 0.034 Uiso 1 1 calc R . .
H70B H 0.0126 1.2514 0.5829 0.034 Uiso 1 1 calc R . .
C71 C 0.1556(10) 1.1705(8) 0.4820(7) 0.032(3) Uiso 1 1 d . . .
H71A H 0.2150 1.1305 0.4995 0.039 Uiso 1 1 calc R . .
H71B H 0.1872 1.2261 0.4833 0.039 Uiso 1 1 calc R . .
C72 C 0.0890(10) 1.1491(8) 0.4013(7) 0.031(3) Uiso 1 1 d . . .
H72A H 0.0413 1.1957 0.3793 0.037 Uiso 1 1 calc R . .
H72B H 0.1377 1.1384 0.3702 0.037 Uiso 1 1 calc R . .
C73 C -0.0043(9) 1.0242(8) 0.3503(7) 0.026(3) Uiso 1 1 d . . .
H73 H 0.0242 1.0329 0.3096 0.031 Uiso 1 1 calc R . .
C74 C -0.0761(10) 0.9542(8) 0.3453(7) 0.025(3) Uiso 1 1 d . . .
C75 C -0.1023(9) 0.9029(8) 0.2787(7) 0.028(3) Uiso 1 1 d . . .
H75 H -0.0657 0.9112 0.2422 0.034 Uiso 1 1 calc R . .
C76 C -0.1799(10) 0.8423(8) 0.2684(7) 0.028(3) Uiso 1 1 d . . .
C77 C -0.2437(10) 0.8318(9) 0.3182(7) 0.032(3) Uiso 1 1 d . . .
H77 H -0.3011 0.7933 0.3067 0.039 Uiso 1 1 calc R . .
C78 C -0.2228(10) 0.8770(9) 0.3833(7) 0.039(4) Uiso 1 1 d . . .
H78 H -0.2647 0.8688 0.4167 0.047 Uiso 1 1 calc R . .
C79 C -0.1348(10) 0.9382(8) 0.4003(7) 0.019(3) Uiso 1 1 d . . .
N1 N 0.5053(7) 0.8171(6) 0.0832(5) 0.018(2) Uiso 1 1 d . . .
N2 N 0.4436(7) 0.7276(7) -0.0401(5) 0.022(2) Uiso 1 1 d . . .
H2 H 0.3970 0.7372 -0.0871 0.026 Uiso 1 1 calc R . .
N3 N 0.6628(7) 0.7501(6) 0.0097(5) 0.021(2) Uiso 1 1 d . . .
H3 H 0.7063 0.7612 0.0574 0.025 Uiso 1 1 calc R . .
N4 N 0.5650(8) 0.8433(6) -0.1084(5) 0.025(3) Uiso 1 1 d . . .
N5 N 0.7325(9) 1.1013(7) 0.2884(7) 0.037(3) Uiso 1 1 d . . .
N6 N 0.2472(9) 1.1073(8) -0.2918(6) 0.032(3) Uiso 1 1 d . . .
N7 N -0.0461(7) 1.0521(7) 0.5968(5) 0.027(2) Uiso 1 1 d . . .
N8 N -0.1348(8) 1.1453(7) 0.4782(6) 0.033(3) Uiso 1 1 d . . .
H8 H -0.1775 1.1336 0.4304 0.039 Uiso 1 1 calc R . .
N9 N 0.0820(9) 1.1677(7) 0.5326(7) 0.044(3) Uiso 1 1 d . . .
H9 H 0.1248 1.1593 0.5810 0.052 Uiso 1 1 calc R . .
N10 N 0.0240(8) 1.0749(7) 0.4043(6) 0.036(3) Uiso 1 1 d . . .
N11 N 0.2660(9) 0.7946(7) 0.7828(6) 0.034(3) Uiso 1 1 d . . .
N12 N -0.2080(10) 0.7956(8) 0.1974(7) 0.046(3) Uiso 1 1 d . . .
O1 O 0.4707(7) 0.8879(6) 0.5549(5) 0.038(3) Uiso 1 1 d . . .
O2 O 0.6552(6) 0.9566(5) 0.5496(5) 0.025(2) Uiso 1 1 d . . .
O3 O 0.3780(8) 0.9464(6) 0.4462(6) 0.044(3) Uiso 1 1 d . . .
O4 O 0.5663(6) 1.0202(6) 0.4391(5) 0.039(2) Uiso 1 1 d . . .
O5 O 0.3723(7) 1.1397(6) 0.4339(5) 0.033(2) Uiso 1 1 d . . .
O6 O 0.4298(6) 1.1524(5) 0.3038(4) 0.028(2) Uiso 1 1 d . . .
O7 O 0.6520(6) 0.7795(5) 0.5674(4) 0.027(2) Uiso 1 1 d . . .
O8 O 0.5836(6) 0.7938(5) 0.6893(4) 0.028(2) Uiso 1 1 d . . .
O9 O 0.4067(7) 0.9570(5) 0.2735(5) 0.034(2) Uiso 1 1 d . . .
O10 O 0.2336(6) 1.0371(5) 0.3010(4) 0.031(2) Uiso 1 1 d . . .
O11 O 0.2920(6) 0.8938(5) 0.1736(4) 0.031(2) Uiso 1 1 d . . .
O12 O 0.1233(6) 0.9754(5) 0.1972(4) 0.025(2) Uiso 1 1 d . . .
O13 O 0.1475(7) 0.9731(5) 0.0437(5) 0.030(2) Uiso 1 1 d . . .
O14 O -0.0256(6) 0.8962(5) 0.0592(4) 0.025(2) Uiso 1 1 d . . .
O15 O 0.1532(6) 0.7912(5) 0.0562(4) 0.026(2) Uiso 1 1 d . . .
O16 O 0.1072(6) 0.7964(6) 0.1876(4) 0.034(2) Uiso 1 1 d . . .
O17 O 0.8466(7) 1.1509(6) 0.9399(5) 0.029(2) Uiso 1 1 d . . .
O18 O 0.9027(7) 1.1563(6) 0.8079(5) 0.034(2) Uiso 1 1 d . . .
O19 O 0.8877(7) 0.9507(5) 0.7893(5) 0.029(2) Uiso 1 1 d . . .
O20 O 0.7074(6) 1.0382(6) 0.7994(5) 0.035(2) Uiso 1 1 d . . .
O21 O 0.7833(6) 0.8834(5) 0.6886(4) 0.019(2) Uiso 1 1 d . . .
O22 O 0.6105(6) 0.9707(5) 0.6938(4) 0.020(2) Uiso 1 1 d . . .
O23 O 1.0451(6) 1.0383(6) 0.9385(5) 0.038(2) Uiso 1 1 d . . .
O24 O 0.8679(7) 0.9555(6) 0.9558(5) 0.031(2) Uiso 1 1 d . . .
O40 O 0.6354(6) 0.9188(5) 0.0215(4) 0.025(2) Uiso 1 1 d . . .
O41 O 0.4066(6) 0.8975(5) -0.0400(4) 0.026(2) Uiso 1 1 d . . .
O42 O 0.8135(7) 1.1478(6) 0.3006(5) 0.037(2) Uiso 1 1 d . . .
O43 O 0.6796(7) 1.0898(6) 0.3328(5) 0.038(3) Uiso 1 1 d . . .
O44 O 0.3040(7) 1.1171(6) -0.3352(5) 0.041(3) Uiso 1 1 d . . .
O45 O 0.1561(7) 1.1338(5) -0.2971(5) 0.030(2) Uiso 1 1 d . . .
O60 O 0.1133(7) 0.9962(5) 0.5307(5) 0.032(2) Uiso 1 1 d . . .
O61 O -0.1150(7) 0.9788(5) 0.4640(5) 0.031(2) Uiso 1 1 d . . .
O62 O 0.3553(7) 0.7569(6) 0.7907(5) 0.044(3) Uiso 1 1 d . . .
O63 O 0.2127(7) 0.7901(6) 0.8302(5) 0.042(3) Uiso 1 1 d . . .
O64 O -0.2864(7) 0.7460(6) 0.1849(5) 0.042(3) Uiso 1 1 d . . .
O65 O -0.1538(7) 0.8080(6) 0.1533(5) 0.048(3) Uiso 1 1 d . . .
Mn1 Mn 0.40556(17) 1.04090(13) 0.36416(11) 0.0342(6) Uani 1 1 d . . .
Mn2 Mn 0.87592(15) 1.04854(13) 0.87036(10) 0.0278(6) Uani 1 1 d . . .
Cr1 Cr 0.13053(18) 0.88819(14) 0.11935(12) 0.0329(6) Uani 1 1 d . . .
Cr2 Cr 0.62480(18) 0.87951(14) 0.62343(11) 0.0249(6) Uani 1 1 d . . .
Fe1 Fe 0.53610(14) 0.82977(12) -0.01274(10) 0.0258(5) Uani 1 1 d . . .
Fe2 Fe -0.01306(15) 1.06477(12) 0.50069(12) 0.0302(5) Uani 1 1 d . . .
N80 N 0.9376(14) 0.7077(10) 0.8217(10) 0.084(5) Uiso 1 1 d . . .
O80 O 0.8351(12) 0.7142(9) 0.8019(8) 0.100(5) Uiso 1 1 d . . .
O81 O 0.9828(11) 0.6815(9) 0.7782(8) 0.100(5) Uiso 1 1 d . . .
C80 C 0.9969(15) 0.7556(13) 0.8900(11) 0.104(7) Uiso 1 1 d . . .
H80A H 0.9462 0.7730 0.9170 0.156 Uiso 1 1 calc R . .
H80B H 1.0304 0.8041 0.8751 0.156 Uiso 1 1 calc R . .
H80C H 1.0526 0.7207 0.9223 0.156 Uiso 1 1 calc R . .
O1W O 0.1877(11) 0.8206(10) 0.3689(8) 0.144(5) Uiso 1 1 d . . .
N90A N 0.573(4) 0.209(3) 0.686(2) 0.077(12) Uiso 0.437(16) 1 d PU A 1
O90A O 0.666(2) 0.2003(15) 0.6975(15) 0.064(10) Uiso 0.437(16) 1 d PU A 1
O91A O 0.527(4) 0.215(3) 0.731(2) 0.133(16) Uiso 0.437(16) 1 d PU A 1
C90A C 0.521(5) 0.212(5) 0.603(3) 0.15(3) Uiso 0.437(16) 1 d PU A 1
H90A H 0.5643 0.1798 0.5783 0.225 Uiso 0.437(16) 1 calc PR A 1
H90B H 0.5158 0.2687 0.5860 0.225 Uiso 0.437(16) 1 calc PR A 1
H90C H 0.4487 0.1878 0.5922 0.225 Uiso 0.437(16) 1 calc PR A 1
N90B N 0.507(3) 0.2526(18) 0.653(2) 0.088(9) Uiso 0.563(16) 1 d PDU A 2
O90B O 0.4650(14) 0.3067(13) 0.6127(10) 0.069(7) Uiso 0.563(16) 1 d PU A 2
O91B O 0.5110(16) 0.2536(14) 0.7166(12) 0.049(6) Uiso 0.563(16) 1 d PU A 2
C90B C 0.5282(19) 0.1734(15) 0.6152(13) 0.022(6) Uiso 0.563(16) 1 d PDU A 2
H90D H 0.5616 0.1327 0.6534 0.033 Uiso 0.563(16) 1 calc PR A 2
H90E H 0.5764 0.1850 0.5847 0.033 Uiso 0.563(16) 1 calc PR A 2
H90F H 0.4600 0.1516 0.5836 0.033 Uiso 0.563(16) 1 calc PR A 2

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 0.0419(13) 0.0305(15) 0.0211(11) -0.0041(11) -0.0056(10) 0.0053(12)
Mn2 0.0294(12) 0.0328(14) 0.0231(12) 0.0035(12) 0.0104(10) 0.0012(13)
Cr1 0.0284(13) 0.0377(16) 0.0253(13) -0.0088(12) -0.0039(10) 0.0096(13)
Cr2 0.0269(12) 0.0280(14) 0.0196(12) 0.0054(11) 0.0065(10) -0.0003(11)
Fe1 0.0242(11) 0.0329(13) 0.0164(10) 0.0033(10) -0.0002(8) -0.0042(10)
Fe2 0.0282(11) 0.0325(13) 0.0235(10) 0.0064(10) -0.0029(9) -0.0079(10)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O3 1.243(14) . ?
C1 O1 1.254(14) . ?
C1 C2 1.535(16) . ?
C2 O4 1.249(13) . ?
C2 O2 1.265(14) . ?
C3 O5 1.226(14) . ?
C3 O7 1.263(13) 2_656 ?
C3 C4 1.619(16) 2_656 ?
C4 O8 1.206(14) . ?
C4 O6 1.282(14) 2_646 ?
C4 C3 1.619(16) 2_646 ?
C5 O11 1.235(13) . ?
C5 O9 1.247(13) . ?
C5 C6 1.546(15) . ?
C6 O12 1.265(13) . ?
C6 O10 1.275(14) . ?
C7 O23 1.224(14) 1_454 ?
C7 O13 1.279(14) . ?
C7 C8 1.586(16) . ?
C8 O24 1.214(14) 1_454 ?
C8 O14 1.231(14) . ?
C9 O17 1.244(15) . ?
C9 O15 1.254(15) 2_656 ?
C9 C10 1.601(16) . ?
C10 O18 1.171(15) . ?
C10 O16 1.307(15) 2_656 ?
C11 O21 1.230(13) . ?
C11 O19 1.257(14) . ?
C11 C12 1.546(14) . ?
C12 O22 1.258(13) . ?
C12 O20 1.271(14) . ?
C40 O40 1.292(14) . ?
C40 C41 1.385(16) . ?
C40 C45 1.434(15) . ?
C41 C42 1.371(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.420(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(16) . ?
C43 N5 1.461(15) . ?
C44 C45 1.384(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.410(16) . ?
C46 N1 1.299(13) . ?
C46 H46 0.9300 . ?
C47 N1 1.493(15) . ?
C47 C48 1.506(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N2 1.492(12) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N2 1.472(16) . ?
C49 C50 1.497(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N3 1.495(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N3 1.491(13) . ?
C51 C52 1.507(16) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N4 1.488(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 N4 1.310(14) . ?
C53 C54 1.442(16) . ?
C53 H53 0.9300 . ?
C54 C59 1.377(15) . ?
C54 C55 1.408(17) . ?
C55 C56 1.425(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.368(14) . ?
C56 N6 1.511(16) . ?
C57 C58 1.376(17) . ?
C57 H57 0.9300 . ?
C58 C59 1.398(16) . ?
C58 H58 0.9300 . ?
C59 O41 1.319(13) . ?
C60 O60 1.303(14) . ?
C60 C61 1.369(16) . ?
C60 C65 1.463(16) . ?
C61 C62 1.439(17) . ?
C61 H61 0.9300 . ?
C62 C63 1.395(15) . ?
C62 H62 0.9300 . ?
C63 C64 1.318(16) . ?
C63 N11 1.466(16) . ?
C64 C65 1.398(17) . ?
C64 H64 0.9300 . ?
C65 C66 1.419(17) . ?
C66 N7 1.285(15) . ?
C66 H66 0.9300 . ?
C67 N7 1.472(14) . ?
C67 C68 1.501(16) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 N8 1.505(14) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 N8 1.491(17) . ?
C69 C70 1.526(15) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 N9 1.422(16) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 N9 1.497(14) . ?
C71 C72 1.521(15) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 N10 1.453(15) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 N10 1.249(14) . ?
C73 C74 1.427(17) . ?
C73 H73 0.9300 . ?
C74 C75 1.430(16) . ?
C74 C79 1.439(16) . ?
C75 C76 1.354(16) . ?
C75 H75 0.9300 . ?
C76 C77 1.396(15) . ?
C76 N12 1.456(15) . ?
C77 C78 1.355(16) . ?
C77 H77 0.9300 . ?
C78 C79 1.450(17) . ?
C78 H78 0.9300 . ?
C79 O61 1.297(13) . ?
N1 Fe1 1.923(8) . ?
N2 Fe1 1.987(10) . ?
N2 H2 0.9100 . ?
N3 Fe1 2.000(9) . ?
N3 H3 0.9100 . ?
N4 Fe1 1.908(9) . ?
N5 O43 1.211(12) . ?
N5 O42 1.237(12) . ?
N6 O45 1.210(12) . ?
N6 O44 1.229(12) . ?
N7 Fe2 1.940(9) . ?
N8 Fe2 1.962(10) . ?
N8 H8 0.9100 . ?
N9 Fe2 2.022(12) . ?
N9 H9 0.9100 . ?
N10 Fe2 1.965(11) . ?
N11 O63 1.248(11) . ?
N11 O62 1.256(12) . ?
N12 O65 1.221(12) . ?
N12 O64 1.242(13) . ?
O1 Cr2 2.008(9) . ?
O2 Cr2 1.949(8) . ?
O3 Mn1 2.228(10) . ?
O4 Mn1 2.139(9) . ?
O5 Mn1 2.147(9) . ?
O6 C4 1.282(14) 2_656 ?
O6 Mn1 2.163(8) . ?
O7 C3 1.263(13) 2_646 ?
O7 Cr2 1.981(8) . ?
O8 Cr2 1.992(8) . ?
O9 Mn1 2.139(8) . ?
O10 Mn1 2.164(8) . ?
O11 Cr1 2.012(8) . ?
O12 Cr1 2.015(8) . ?
O13 Cr1 1.995(9) . ?
O14 Cr1 1.981(8) . ?
O15 C9 1.254(15) 2_646 ?
O15 Cr1 2.002(8) . ?
O16 C10 1.307(15) 2_646 ?
O16 Cr1 2.003(9) . ?
O17 Mn2 2.169(9) . ?
O18 Mn2 2.147(9) . ?
O19 Mn2 2.191(9) . ?
O20 Mn2 2.173(8) . ?
O21 Cr2 2.029(8) . ?
O22 Cr2 1.988(8) . ?
O23 C7 1.224(14) 1_656 ?
O23 Mn2 2.164(9) . ?
O24 C8 1.214(14) 1_656 ?
O24 Mn2 2.182(9) . ?
O40 Fe1 1.884(8) . ?
O41 Fe1 1.912(8) . ?
O60 Fe2 1.890(9) . ?
O61 Fe2 1.874(9) . ?
N80 O81 1.187(16) . ?
N80 O80 1.253(17) . ?
N80 C80 1.48(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
N90A O91A 1.14(5) . ?
N90A O90A 1.15(4) . ?
N90A C90A 1.48(6) . ?
C90A H90A 0.9600 . ?
C90A H90B 0.9600 . ?
C90A H90C 0.9600 . ?
N90B O91B 1.16(3) . ?
N90B O90B 1.16(4) . ?
N90B C90B 1.497(19) . ?
C90B H90D 0.9600 . ?
C90B H90E 0.9600 . ?
C90B H90F 0.9600 . ?

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

O3 C1 O1 125.0(12) . . ?
O3 C1 C2 119.9(11) . . ?
O1 C1 C2 115.0(12) . . ?
O4 C2 O2 128.3(11) . . ?
O4 C2 C1 116.0(11) . . ?
O2 C2 C1 115.7(11) . . ?
O5 C3 O7 129.0(11) . 2_656 ?
O5 C3 C4 118.9(11) . 2_656 ?
O7 C3 C4 112.1(11) 2_656 2_656 ?
O8 C4 O6 131.2(11) . 2_646 ?
O8 C4 C3 116.5(11) . 2_646 ?
O6 C4 C3 112.2(11) 2_646 2_646 ?
O11 C5 O9 128.0(12) . . ?
O11 C5 C6 115.6(10) . . ?
O9 C5 C6 116.1(11) . . ?
O12 C6 O10 124.4(11) . . ?
O12 C6 C5 116.7(10) . . ?
O10 C6 C5 118.9(10) . . ?
O23 C7 O13 128.3(13) 1_454 . ?
O23 C7 C8 118.3(12) 1_454 . ?
O13 C7 C8 113.4(11) . . ?
O24 C8 O14 129.1(12) 1_454 . ?
O24 C8 C7 116.4(11) 1_454 . ?
O14 C8 C7 114.5(11) . . ?
O17 C9 O15 127.1(12) . 2_656 ?
O17 C9 C10 113.6(12) . . ?
O15 C9 C10 119.3(12) 2_656 . ?
O18 C10 O16 129.1(13) . 2_656 ?
O18 C10 C9 121.8(13) . . ?
O16 C10 C9 108.9(11) 2_656 . ?
O21 C11 O19 126.5(11) . . ?
O21 C11 C12 116.8(10) . . ?
O19 C11 C12 116.7(10) . . ?
O22 C12 O20 126.0(11) . . ?
O22 C12 C11 114.5(10) . . ?
O20 C12 C11 119.5(10) . . ?
O40 C40 C41 116.9(10) . . ?
O40 C40 C45 124.3(11) . . ?
C41 C40 C45 118.7(11) . . ?
C42 C41 C40 124.5(11) . . ?
C42 C41 H41 117.8 . . ?
C40 C41 H41 117.8 . . ?
C41 C42 C43 116.1(12) . . ?
C41 C42 H42 122.0 . . ?
C43 C42 H42 122.0 . . ?
C44 C43 C42 121.3(11) . . ?
C44 C43 N5 119.4(10) . . ?
C42 C43 N5 119.2(11) . . ?
C45 C44 C43 121.6(11) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 119.3(11) . . ?
C44 C45 C40 117.8(12) . . ?
C46 C45 C40 122.8(11) . . ?
N1 C46 C45 124.7(10) . . ?
N1 C46 H46 117.6 . . ?
C45 C46 H46 117.6 . . ?
N1 C47 C48 106.8(9) . . ?
N1 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
N1 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
N2 C48 C47 108.0(9) . . ?
N2 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
N2 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
N2 C49 C50 109.1(11) . . ?
N2 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
N2 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
N3 C50 C49 109.8(10) . . ?
N3 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
N3 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
N3 C51 C52 110.9(10) . . ?
N3 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
N4 C52 C51 106.0(9) . . ?
N4 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
N4 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
N4 C53 C54 124.3(11) . . ?
N4 C53 H53 117.9 . . ?
C54 C53 H53 117.9 . . ?
C59 C54 C55 121.3(11) . . ?
C59 C54 C53 124.1(12) . . ?
C55 C54 C53 114.3(10) . . ?
C54 C55 C56 117.1(11) . . ?
C54 C55 H55 121.5 . . ?
C56 C55 H55 121.5 . . ?
C57 C56 C55 121.1(12) . . ?
C57 C56 N6 120.9(11) . . ?
C55 C56 N6 117.6(10) . . ?
C56 C57 C58 120.3(12) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C59 120.4(12) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
O41 C59 C54 124.7(10) . . ?
O41 C59 C58 115.7(10) . . ?
C54 C59 C58 119.5(12) . . ?
O60 C60 C61 115.9(11) . . ?
O60 C60 C65 125.5(11) . . ?
C61 C60 C65 118.6(13) . . ?
C60 C61 C62 122.8(12) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C63 C62 C61 114.2(11) . . ?
C63 C62 H62 122.9 . . ?
C61 C62 H62 122.9 . . ?
C64 C63 C62 126.1(13) . . ?
C64 C63 N11 118.4(11) . . ?
C62 C63 N11 115.0(11) . . ?
C63 C64 C65 120.5(12) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 122.1(11) . . ?
C64 C65 C60 117.8(11) . . ?
C66 C65 C60 119.8(12) . . ?
N7 C66 C65 127.5(11) . . ?
N7 C66 H66 116.3 . . ?
C65 C66 H66 116.3 . . ?
N7 C67 C68 105.0(9) . . ?
N7 C67 H67A 110.7 . . ?
C68 C67 H67A 110.8 . . ?
N7 C67 H67B 110.7 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C67 C68 N8 109.6(10) . . ?
C67 C68 H68A 109.8 . . ?
N8 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
N8 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
N8 C69 C70 109.0(11) . . ?
N8 C69 H69A 109.9 . . ?
C70 C69 H69A 109.9 . . ?
N8 C69 H69B 109.9 . . ?
C70 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
N9 C70 C69 111.5(11) . . ?
N9 C70 H70A 109.3 . . ?
C69 C70 H70A 109.3 . . ?
N9 C70 H70B 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
N9 C71 C72 109.1(9) . . ?
N9 C71 H71A 109.9 . . ?
C72 C71 H71A 109.9 . . ?
N9 C71 H71B 109.9 . . ?
C72 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
N10 C72 C71 108.0(10) . . ?
N10 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
N10 C72 H72B 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
N10 C73 C74 126.1(12) . . ?
N10 C73 H73 116.9 . . ?
C74 C73 H73 116.9 . . ?
C73 C74 C75 119.3(11) . . ?
C73 C74 C79 122.9(11) . . ?
C75 C74 C79 117.3(11) . . ?
C76 C75 C74 120.7(11) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 122.0(12) . . ?
C75 C76 N12 118.2(11) . . ?
C77 C76 N12 119.1(11) . . ?
C78 C77 C76 120.7(13) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C79 119.5(11) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
O61 C79 C74 122.7(11) . . ?
O61 C79 C78 117.9(10) . . ?
C74 C79 C78 119.3(11) . . ?
C46 N1 C47 119.1(9) . . ?
C46 N1 Fe1 125.0(8) . . ?
C47 N1 Fe1 115.6(7) . . ?
C49 N2 C48 116.6(10) . . ?
C49 N2 Fe1 110.6(7) . . ?
C48 N2 Fe1 110.3(7) . . ?
C49 N2 H2 106.3 . . ?
C48 N2 H2 106.3 . . ?
Fe1 N2 H2 106.3 . . ?
C51 N3 C50 115.6(9) . . ?
C51 N3 Fe1 108.0(7) . . ?
C50 N3 Fe1 109.4(7) . . ?
C51 N3 H3 107.9 . . ?
C50 N3 H3 107.9 . . ?
Fe1 N3 H3 107.9 . . ?
C53 N4 C52 118.6(9) . . ?
C53 N4 Fe1 125.0(8) . . ?
C52 N4 Fe1 116.2(8) . . ?
O43 N5 O42 124.1(11) . . ?
O43 N5 C43 118.5(11) . . ?
O42 N5 C43 117.3(10) . . ?
O45 N6 O44 129.0(12) . . ?
O45 N6 C56 113.4(10) . . ?
O44 N6 C56 117.6(10) . . ?
C66 N7 C67 119.7(10) . . ?
C66 N7 Fe2 124.6(8) . . ?
C67 N7 Fe2 115.5(8) . . ?
C69 N8 C68 116.1(10) . . ?
C69 N8 Fe2 111.9(7) . . ?
C68 N8 Fe2 108.3(8) . . ?
C69 N8 H8 106.7 . . ?
C68 N8 H8 106.7 . . ?
Fe2 N8 H8 106.7 . . ?
C70 N9 C71 115.1(11) . . ?
C70 N9 Fe2 112.2(8) . . ?
C71 N9 Fe2 105.8(8) . . ?
C70 N9 H9 107.8 . . ?
C71 N9 H9 107.8 . . ?
Fe2 N9 H9 107.8 . . ?
C73 N10 C72 122.3(11) . . ?
C73 N10 Fe2 125.0(10) . . ?
C72 N10 Fe2 112.7(8) . . ?
O63 N11 O62 123.0(11) . . ?
O63 N11 C63 117.2(10) . . ?
O62 N11 C63 119.8(10) . . ?
O65 N12 O64 123.8(12) . . ?
O65 N12 C76 118.2(11) . . ?
O64 N12 C76 118.0(11) . . ?
C1 O1 Cr2 112.7(8) . . ?
C2 O2 Cr2 113.8(7) . . ?
C1 O3 Mn1 111.1(8) . . ?
C2 O4 Mn1 116.1(8) . . ?
C3 O5 Mn1 114.8(8) . . ?
C4 O6 Mn1 116.2(7) 2_656 . ?
C3 O7 Cr2 114.4(7) 2_646 . ?
C4 O8 Cr2 113.6(8) . . ?
C5 O9 Mn1 115.0(8) . . ?
C6 O10 Mn1 111.6(8) . . ?
C5 O11 Cr1 113.5(8) . . ?
C6 O12 Cr1 111.7(8) . . ?
C7 O13 Cr1 114.3(8) . . ?
C8 O14 Cr1 116.0(8) . . ?
C9 O15 Cr1 112.5(8) 2_646 . ?
C10 O16 Cr1 116.5(8) 2_646 . ?
C9 O17 Mn2 113.9(8) . . ?
C10 O18 Mn2 112.6(9) . . ?
C11 O19 Mn2 113.8(7) . . ?
C12 O20 Mn2 112.3(8) . . ?
C11 O21 Cr2 112.7(7) . . ?
C12 O22 Cr2 114.3(7) . . ?
C7 O23 Mn2 113.6(8) 1_656 . ?
C8 O24 Mn2 114.4(8) 1_656 . ?
C40 O40 Fe1 127.0(8) . . ?
C59 O41 Fe1 125.7(6) . . ?
C60 O60 Fe2 126.7(7) . . ?
C79 O61 Fe2 128.6(8) . . ?
O9 Mn1 O4 100.8(3) . . ?
O9 Mn1 O5 165.7(3) . . ?
O4 Mn1 O5 92.5(3) . . ?
O9 Mn1 O6 94.6(3) . . ?
O4 Mn1 O6 101.9(3) . . ?
O5 Mn1 O6 77.6(3) . . ?
O9 Mn1 O10 78.2(3) . . ?
O4 Mn1 O10 167.0(3) . . ?
O5 Mn1 O10 90.0(3) . . ?
O6 Mn1 O10 91.1(3) . . ?
O9 Mn1 O3 98.2(4) . . ?
O4 Mn1 O3 76.5(3) . . ?
O5 Mn1 O3 89.8(3) . . ?
O6 Mn1 O3 167.2(3) . . ?
O10 Mn1 O3 90.8(4) . . ?
O18 Mn2 O23 95.0(3) . . ?
O18 Mn2 O17 78.1(3) . . ?
O23 Mn2 O17 91.4(3) . . ?
O18 Mn2 O20 91.1(3) . . ?
O23 Mn2 O20 171.2(4) . . ?
O17 Mn2 O20 96.0(3) . . ?
O18 Mn2 O24 167.3(4) . . ?
O23 Mn2 O24 77.0(3) . . ?
O17 Mn2 O24 92.0(3) . . ?
O20 Mn2 O24 98.0(3) . . ?
O18 Mn2 O19 98.8(3) . . ?
O23 Mn2 O19 95.2(3) . . ?
O17 Mn2 O19 172.9(3) . . ?
O20 Mn2 O19 77.6(3) . . ?
O24 Mn2 O19 91.9(3) . . ?
O14 Cr1 O13 81.8(4) . . ?
O14 Cr1 O15 90.8(3) . . ?
O13 Cr1 O15 93.3(3) . . ?
O14 Cr1 O16 95.3(3) . . ?
O13 Cr1 O16 175.0(4) . . ?
O15 Cr1 O16 82.6(3) . . ?
O14 Cr1 O11 172.6(4) . . ?
O13 Cr1 O11 91.0(4) . . ?
O15 Cr1 O11 91.5(3) . . ?
O16 Cr1 O11 92.0(3) . . ?
O14 Cr1 O12 96.3(3) . . ?
O13 Cr1 O12 93.6(4) . . ?
O15 Cr1 O12 170.7(3) . . ?
O16 Cr1 O12 90.8(3) . . ?
O11 Cr1 O12 82.2(3) . . ?
O2 Cr2 O7 92.6(3) . . ?
O2 Cr2 O22 93.7(3) . . ?
O7 Cr2 O22 171.3(3) . . ?
O2 Cr2 O8 173.8(4) . . ?
O7 Cr2 O8 83.1(3) . . ?
O22 Cr2 O8 91.0(3) . . ?
O2 Cr2 O1 82.7(4) . . ?
O7 Cr2 O1 90.6(4) . . ?
O22 Cr2 O1 96.0(4) . . ?
O8 Cr2 O1 92.8(3) . . ?
O2 Cr2 O21 91.8(3) . . ?
O7 Cr2 O21 92.3(3) . . ?
O22 Cr2 O21 81.5(3) . . ?
O8 Cr2 O21 92.9(3) . . ?
O1 Cr2 O21 173.8(4) . . ?
O40 Fe1 N4 86.3(4) . . ?
O40 Fe1 O41 96.1(3) . . ?
N4 Fe1 O41 94.2(4) . . ?
O40 Fe1 N1 93.8(4) . . ?
N4 Fe1 N1 179.2(4) . . ?
O41 Fe1 N1 85.1(3) . . ?
O40 Fe1 N2 173.4(4) . . ?
N4 Fe1 N2 96.6(4) . . ?
O41 Fe1 N2 89.6(4) . . ?
N1 Fe1 N2 83.4(4) . . ?
O40 Fe1 N3 89.2(4) . . ?
N4 Fe1 N3 84.6(4) . . ?
O41 Fe1 N3 174.5(4) . . ?
N1 Fe1 N3 96.1(4) . . ?
N2 Fe1 N3 85.2(4) . . ?
O61 Fe2 O60 97.2(4) . . ?
O61 Fe2 N7 86.8(4) . . ?
O60 Fe2 N7 93.5(4) . . ?
O61 Fe2 N8 88.8(4) . . ?
O60 Fe2 N8 173.4(5) . . ?
N7 Fe2 N8 84.1(4) . . ?
O61 Fe2 N10 93.1(4) . . ?
O60 Fe2 N10 84.7(4) . . ?
N7 Fe2 N10 178.2(5) . . ?
N8 Fe2 N10 97.7(4) . . ?
O61 Fe2 N9 172.7(5) . . ?
O60 Fe2 N9 89.8(4) . . ?
N7 Fe2 N9 95.0(5) . . ?
N8 Fe2 N9 84.3(4) . . ?
N10 Fe2 N9 85.3(5) . . ?
O81 N80 O80 119.8(18) . . ?
O81 N80 C80 121.8(17) . . ?
O80 N80 C80 116.1(17) . . ?
N80 C80 H80A 109.5 . . ?
N80 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N80 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O91A N90A O90A 127(5) . . ?
O91A N90A C90A 124(5) . . ?
O90A N90A C90A 109(4) . . ?
N90A C90A H90A 109.5 . . ?
N90A C90A H90B 109.5 . . ?
H90A C90A H90B 109.5 . . ?
N90A C90A H90C 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
O91B N90B O90B 121(3) . . ?
O91B N90B C90B 121(3) . . ?
O90B N90B C90B 117(3) . . ?
N90B C90B H90D 109.5 . . ?
N90B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
N90B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.872
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.106

# Attachment 'C56H56Cr2Fe2Mn2N8O32.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 762044'
#TrackingRef 'C56H56Cr2Fe2Mn2N8O32.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H56 Cr2 Fe2 Mn2 N8 O32'
_chemical_formula_weight         1678.67

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'
Cr Cr 0.3209 0.6236 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   20.8484(16)
_cell_length_b                   21.710(2)
_cell_length_c                   15.4856(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7009.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    22802
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      32.56

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3416
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The small size of the crystals gave rise to a very weak scattering.
Due to this Rint is larger than 0.1 and the number of reflections
is not enough to carry out anisotropic refinement of all the atoms.
Carbon, nitrogen and oxygen atoms of the 5-CH3Osal2-trien ligand
could only be modeled isotropically due to the flexibility of the ligand.
One of the two crystallographically independent [FeIII(5-CH3Osal2-trien)]+
complexes was modeled in two orientations.
The other crystallographically independent
[FeIII(5-CH3Osal2-trien)]+ complex could present some type of disorder that
could not be solved. Due to this, short intermolecular distances (2.51 )
and high Ueq are found in some atoms of these molecules. Restraints
(distances and thermal parameters)
were applied in the refinement of the structures
to stabilize methoxy groups and the disordered aromatic rings
of [FeIII(5-CH3Osal2-trien)]+ complexes.
;

_diffrn_ambient_temperature      120(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  'Xcalibur, Sapphire3, Gemini'

_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78783
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.2636
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         32.56
_reflns_number_total             22802
_reflns_number_gt                5771
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^ > 2\s(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.
There are solvent accesible voids in the structure.
Disordered solvent molecules could not be found in these voids.
;

_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^)+(0.0993P)^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   0.25(2)
_refine_ls_number_reflns         22802
_refine_ls_number_parameters     706
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1778
_refine_ls_goodness_of_fit_ref   0.733
_refine_ls_restrained_S_all      0.734
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.7649(4) 0.4576(3) 0.3539(4) 0.0474(18) Uani 1 1 d . . .
C2 C 0.7625(4) 0.5290(3) 0.3480(5) 0.059(2) Uani 1 1 d . . .
C3 C 0.9134(4) 0.4493(4) 0.1721(6) 0.0540(19) Uani 1 1 d . . .
C4 C 0.9547(4) 0.4128(4) 0.2381(5) 0.0500(18) Uani 1 1 d . . .
C5 C 0.9328(4) 0.5422(4) 0.4836(7) 0.073(3) Uani 1 1 d . . .
C6 C 0.9652(4) 0.5801(4) 0.4114(6) 0.064(2) Uani 1 1 d . . .
C7 C 1.0304(3) 0.2399(4) 0.0816(5) 0.055(2) Uani 1 1 d . . .
C8 C 0.9566(4) 0.2351(4) 0.0774(5) 0.061(2) Uani 1 1 d . . .
C9 C 0.5853(5) 0.4509(3) 0.1911(5) 0.060(2) Uani 1 1 d . . .
C10 C 0.5447(4) 0.4147(4) 0.2563(5) 0.061(2) Uani 1 1 d . . .
C11 C 0.5800(3) 0.5373(4) 0.5188(5) 0.0475(18) Uani 1 1 d . . .
C12 C 0.5448(4) 0.5694(4) 0.4415(5) 0.055(2) Uani 1 1 d . . .
C50 C 0.5465(4) 0.6049(3) 0.0695(4) 0.099(3) Uiso 1 1 d G . .
C51 C 0.4803(4) 0.6123(4) 0.0687(5) 0.133(4) Uiso 1 1 d G . .
H51 H 0.4564 0.5978 0.0222 0.159 Uiso 1 1 calc R . .
C52 C 0.4498(3) 0.6414(4) 0.1372(6) 0.156(5) Uiso 1 1 d G . .
H52 H 0.4055 0.6464 0.1367 0.187 Uiso 1 1 calc R . .
C53 C 0.4856(4) 0.6632(4) 0.2066(5) 0.175(3) Uiso 1 1 d G . .
C54 C 0.5518(4) 0.6557(4) 0.2074(4) 0.131(4) Uiso 1 1 d G . .
H54 H 0.5757 0.6703 0.2539 0.157 Uiso 1 1 calc R . .
C55 C 0.5823(3) 0.6266(4) 0.1389(5) 0.092(3) Uiso 1 1 d G . .
C56 C 0.6385(7) 0.6181(7) 0.1527(9) 0.134(5) Uiso 1 1 d . . .
H56 H 0.6529 0.6329 0.2056 0.161 Uiso 1 1 calc R . .
C57 C 0.7482(7) 0.5619(7) 0.1127(9) 0.143(5) Uiso 1 1 d . . .
H57A H 0.7688 0.5787 0.1636 0.171 Uiso 1 1 calc R . .
H57B H 0.7419 0.5182 0.1228 0.171 Uiso 1 1 calc R . .
C58 C 0.7895(6) 0.5682(6) 0.0453(8) 0.121(4) Uiso 1 1 d . . .
H58A H 0.8304 0.5488 0.0580 0.145 Uiso 1 1 calc R . .
H58B H 0.7967 0.6112 0.0318 0.145 Uiso 1 1 calc R . .
C59 C 0.7570(8) 0.4709(9) -0.0121(13) 0.185(6) Uiso 1 1 d . . .
H59A H 0.7643 0.4632 0.0489 0.222 Uiso 1 1 calc R . .
H59B H 0.7931 0.4536 -0.0433 0.222 Uiso 1 1 calc R . .
C60 C 0.6971(8) 0.4362(8) -0.0388(11) 0.184(6) Uiso 1 1 d . . .
H60A H 0.7061 0.4143 -0.0920 0.221 Uiso 1 1 calc R . .
H60B H 0.6876 0.4057 0.0051 0.221 Uiso 1 1 calc R . .
C61 C 0.6151(8) 0.4633(8) -0.1334(11) 0.166(6) Uiso 1 1 d . . .
H61A H 0.6420 0.4332 -0.1621 0.199 Uiso 1 1 calc R . .
H61B H 0.5733 0.4444 -0.1256 0.199 Uiso 1 1 calc R . .
C62 C 0.6077(8) 0.5103(7) -0.1870(9) 0.150(5) Uiso 1 1 d . . .
H62A H 0.5623 0.5198 -0.1906 0.180 Uiso 1 1 calc R . .
H62B H 0.6214 0.4973 -0.2440 0.180 Uiso 1 1 calc R . .
C63 C 0.6545(5) 0.6056(5) -0.2225(7) 0.094(3) Uiso 1 1 d . . .
H63 H 0.6415 0.5973 -0.2787 0.113 Uiso 1 1 calc R . .
C64 C 0.6872(3) 0.6611(3) -0.2090(5) 0.086(3) Uiso 1 1 d G . .
C65 C 0.7002(3) 0.6962(3) -0.2820(3) 0.108(3) Uiso 1 1 d G . .
H65 H 0.6877 0.6822 -0.3362 0.130 Uiso 1 1 calc R . .
C66 C 0.7320(4) 0.7522(3) -0.2740(4) 0.141(5) Uiso 1 1 d GD . .
C67 C 0.7507(3) 0.7731(3) -0.1930(5) 0.104(3) Uiso 1 1 d G . .
H67 H 0.7719 0.8106 -0.1876 0.125 Uiso 1 1 calc R . .
C68 C 0.7376(3) 0.7380(3) -0.1200(4) 0.114(4) Uiso 1 1 d G . .
H68 H 0.7501 0.7520 -0.0658 0.136 Uiso 1 1 calc R . .
C69 C 0.7059(3) 0.6820(3) -0.1280(4) 0.099(3) Uiso 1 1 d G . .
C70 C 0.5006(7) 0.7322(8) 0.3272(11) 0.175(3) Uiso 1 1 d . . .
H70A H 0.4798 0.7551 0.3722 0.263 Uiso 1 1 calc R . .
H70B H 0.5219 0.7601 0.2886 0.263 Uiso 1 1 calc R . .
H70C H 0.5315 0.7046 0.3521 0.263 Uiso 1 1 calc R . .
C71 C 0.7613(10) 0.8391(8) -0.3468(14) 0.255(10) Uiso 1 1 d D . .
H71A H 0.7718 0.8596 -0.3998 0.382 Uiso 1 1 calc R . .
H71B H 0.7971 0.8416 -0.3079 0.382 Uiso 1 1 calc R . .
H71C H 0.7246 0.8585 -0.3211 0.382 Uiso 1 1 calc R . .
N5 N 0.6833(4) 0.5911(4) 0.1050(6) 0.115(3) Uani 1 1 d . . .
N6 N 0.7573(3) 0.5371(5) -0.0255(6) 0.114(3) Uani 1 1 d . . .
H6 H 0.7783 0.5456 -0.0756 0.137 Uiso 1 1 calc R . .
N7 N 0.6407(3) 0.4733(4) -0.0518(6) 0.105(3) Uani 1 1 d . . .
H7 H 0.6109 0.4619 -0.0120 0.127 Uiso 1 1 calc R . .
N8 N 0.6409(4) 0.5653(4) -0.1659(5) 0.089(2) Uani 1 1 d . . .
O1 O 0.7107(3) 0.4305(2) 0.3628(4) 0.0684(15) Uani 1 1 d . . .
O2 O 0.7085(2) 0.5563(2) 0.3477(3) 0.0529(12) Uani 1 1 d . . .
O3 O 0.8171(3) 0.4348(2) 0.3467(3) 0.0541(13) Uani 1 1 d . . .
O4 O 0.8159(2) 0.5561(2) 0.3392(3) 0.0505(12) Uani 1 1 d . . .
O5 O 0.9125(2) 0.4333(2) 0.0947(4) 0.0633(14) Uani 1 1 d . . .
O6 O 0.9875(3) 0.3691(3) 0.2107(3) 0.0696(16) Uani 1 1 d . . .
O7 O 0.8799(2) 0.4916(2) 0.2053(3) 0.0523(14) Uani 1 1 d . . .
O8 O 0.9493(2) 0.4299(2) 0.3157(3) 0.0619(15) Uani 1 1 d . . .
O9 O 0.8990(3) 0.4973(2) 0.4584(3) 0.0544(13) Uani 1 1 d . . .
O10 O 0.9513(2) 0.5626(2) 0.3363(3) 0.0516(12) Uani 1 1 d . . .
O11 O 0.9442(3) 0.5593(2) 0.5605(3) 0.0614(15) Uani 1 1 d . . .
O12 O 1.0037(3) 0.6215(3) 0.4291(3) 0.0586(14) Uani 1 1 d . . .
O13 O 1.0580(2) 0.2916(2) 0.0775(3) 0.0626(14) Uani 1 1 d . . .
O14 O 0.9270(3) 0.2852(3) 0.0672(3) 0.0769(17) Uani 1 1 d . . .
O15 O 0.5589(2) 0.3119(3) 0.0914(4) 0.0698(15) Uani 1 1 d . . .
O16 O 0.4330(2) 0.3161(2) 0.0869(3) 0.0619(14) Uani 1 1 d . . .
O17 O 0.5701(3) 0.4409(2) 0.1107(3) 0.0644(15) Uani 1 1 d . . .
O18 O 0.4993(2) 0.3799(2) 0.2250(3) 0.0564(14) Uani 1 1 d . . .
O19 O 0.6288(3) 0.4842(3) 0.2157(3) 0.0659(16) Uani 1 1 d . . .
O20 O 0.5574(3) 0.4209(2) 0.3343(4) 0.0676(15) Uani 1 1 d . . .
O21 O 0.6205(3) 0.4977(3) 0.4960(3) 0.0629(15) Uani 1 1 d . . .
O22 O 0.5549(2) 0.5595(2) 0.3710(3) 0.0596(14) Uani 1 1 d . . .
O23 O 0.5662(3) 0.5521(2) 0.5931(3) 0.0583(13) Uani 1 1 d . . .
O24 O 0.5004(3) 0.6077(3) 0.4701(3) 0.0650(15) Uani 1 1 d . . .
O29 O 0.5748(3) 0.5821(3) 0.0028(5) 0.108(2) Uani 1 1 d . . .
O30 O 0.6927(3) 0.6511(3) -0.0584(4) 0.116(3) Uani 1 1 d . . .
O31 O 0.4522(5) 0.6964(5) 0.2790(7) 0.175(3) Uiso 1 1 d . . .
O32 O 0.7483(6) 0.7814(7) -0.3624(9) 0.224(5) Uiso 1 1 d D . .
Cr1 Cr 0.88668(6) 0.49556(6) 0.33304(7) 0.0540(3) Uani 1 1 d . . .
Cr2 Cr 0.49905(7) 0.38111(6) 0.09757(8) 0.0637(3) Uani 1 1 d . . .
Mn1 Mn 0.98780(6) 0.36483(6) 0.06949(8) 0.0685(4) Uani 1 1 d . . .
Mn2 Mn 0.62967(5) 0.48987(6) 0.35751(8) 0.0626(4) Uani 1 1 d . . .
Fe2 Fe 0.66066(5) 0.57204(7) -0.03399(9) 0.0882(5) Uani 1 1 d . . .
Fe1A Fe 0.94677(10) 0.67117(10) -0.01847(12) 0.0452(5) Uani 0.721(3) 1 d P A 1
O25A O 0.8778(3) 0.7238(4) 0.0206(5) 0.070(2) Uiso 0.721(3) 1 d P A 1
O26A O 0.9265(3) 0.5888(4) -0.0570(4) 0.0560(19) Uiso 0.721(3) 1 d P A 1
O27A O 0.7163(10) 0.7554(10) 0.3106(13) 0.253(9) Uiso 0.721(3) 1 d PD A 1
O28A O 0.8062(4) 0.4728(5) -0.3274(6) 0.098(3) Uiso 0.721(3) 1 d P A 1
N1A N 0.9480(4) 0.6394(4) 0.1089(6) 0.068(3) Uiso 0.721(3) 1 d P A 1
N2A N 1.0467(4) 0.6378(4) -0.0033(5) 0.059(2) Uiso 0.721(3) 1 d P A 1
H2 H 1.0497 0.6033 -0.0364 0.071 Uiso 0.721(3) 1 calc PR A 1
N3A N 1.0081(5) 0.7552(4) -0.0350(6) 0.062(2) Uiso 0.721(3) 1 d P A 1
H3 H 0.9915 0.7860 -0.0019 0.075 Uiso 0.721(3) 1 calc PR A 1
N4A N 0.9201(4) 0.6965(4) -0.1433(5) 0.053(2) Uiso 0.721(3) 1 d P A 1
C20A C 0.8464(4) 0.7325(4) 0.0929(5) 0.072(4) Uiso 0.721(3) 1 d PG A 1
C21A C 0.7985(5) 0.7770(4) 0.0909(7) 0.127(6) Uiso 0.721(3) 1 d PG A 1
H21 H 0.7940 0.8023 0.0428 0.152 Uiso 0.721(3) 1 calc PR A 1
C22A C 0.7573(5) 0.7837(6) 0.1609(9) 0.178(10) Uiso 0.721(3) 1 d PG A 1
H22 H 0.7253 0.8135 0.1596 0.213 Uiso 0.721(3) 1 calc PR A 1
C23A C 0.7641(5) 0.7460(7) 0.2328(7) 0.214(11) Uiso 0.721(3) 1 d PGD A 1
C24A C 0.8120(5) 0.7015(5) 0.2348(5) 0.133(6) Uiso 0.721(3) 1 d PG A 1
H24 H 0.8165 0.6762 0.2829 0.159 Uiso 0.721(3) 1 calc PR A 1
C25A C 0.8532(4) 0.6947(4) 0.1648(6) 0.066(3) Uiso 0.721(3) 1 d PG A 1
C26A C 0.9061(6) 0.6533(7) 0.1724(8) 0.087(4) Uiso 0.721(3) 1 d P A 1
H26 H 0.9122 0.6344 0.2256 0.104 Uiso 0.721(3) 1 calc PR A 1
C27A C 0.9968(6) 0.5916(6) 0.1237(8) 0.070(4) Uiso 0.721(3) 1 d P A 1
H27A H 0.9853 0.5537 0.0945 0.084 Uiso 0.721(3) 1 calc PR A 1
H27B H 1.0015 0.5833 0.1849 0.084 Uiso 0.721(3) 1 calc PR A 1
C28A C 1.0582(6) 0.6177(6) 0.0870(7) 0.065(3) Uiso 0.721(3) 1 d P A 1
H28A H 1.0723 0.6524 0.1216 0.077 Uiso 0.721(3) 1 calc PR A 1
H28B H 1.0916 0.5865 0.0883 0.077 Uiso 0.721(3) 1 calc PR A 1
C29A C 1.0948(6) 0.6814(6) -0.0379(9) 0.048(4) Uiso 0.721(3) 1 d P A 1
H29A H 1.0958 0.6797 -0.1005 0.058 Uiso 0.721(3) 1 calc PR A 1
H29B H 1.1372 0.6717 -0.0160 0.058 Uiso 0.721(3) 1 calc PR A 1
C30A C 1.0737(5) 0.7440(5) -0.0075(7) 0.066(3) Uiso 0.721(3) 1 d P A 1
H30A H 1.0764 0.7461 0.0549 0.079 Uiso 0.721(3) 1 calc PR A 1
H30B H 1.1017 0.7753 -0.0314 0.079 Uiso 0.721(3) 1 calc PR A 1
C31A C 1.0004(6) 0.7735(6) -0.1320(8) 0.073(3) Uiso 0.721(3) 1 d P A 1
H31A H 1.0102 0.8168 -0.1395 0.088 Uiso 0.721(3) 1 calc PR A 1
H31B H 1.0300 0.7498 -0.1672 0.088 Uiso 0.721(3) 1 calc PR A 1
C32A C 0.9351(6) 0.7613(6) -0.1591(7) 0.075(3) Uiso 0.721(3) 1 d P A 1
H32A H 0.9304 0.7706 -0.2200 0.090 Uiso 0.721(3) 1 calc PR A 1
H32B H 0.9058 0.7874 -0.1270 0.090 Uiso 0.721(3) 1 calc PR A 1
C33A C 0.8921(5) 0.6652(5) -0.2026(6) 0.053(3) Uiso 0.721(3) 1 d P A 1
H33A H 0.8806 0.6852 -0.2534 0.063 Uiso 0.721(3) 1 calc PR A 1
C34A C 0.8774(4) 0.5999(3) -0.1945(5) 0.064(3) Uiso 0.721(3) 1 d PG A 1
C35A C 0.8470(4) 0.5715(4) -0.2637(4) 0.105(5) Uiso 0.721(3) 1 d PG A 1
H35 H 0.8319 0.5951 -0.3096 0.126 Uiso 0.721(3) 1 calc PR A 1
C36A C 0.8390(4) 0.5079(4) -0.2644(5) 0.073(3) Uiso 0.721(3) 1 d PG A 1
C37A C 0.8615(5) 0.4727(3) -0.1958(6) 0.090(4) Uiso 0.721(3) 1 d PG A 1
H37 H 0.8561 0.4302 -0.1963 0.108 Uiso 0.721(3) 1 calc PR A 1
C38A C 0.8919(4) 0.5011(3) -0.1266(5) 0.056(5) Uiso 0.721(3) 1 d PG A 1
H38 H 0.9070 0.4775 -0.0807 0.068 Uiso 0.721(3) 1 calc PR A 1
C39A C 0.8999(3) 0.5646(3) -0.1259(4) 0.053(3) Uiso 0.721(3) 1 d PG A 1
C40A C 0.7498(11) 0.7498(11) 0.3844(11) 0.197(11) Uiso 0.721(3) 1 d PD A 1
H40A H 0.7216 0.7555 0.4328 0.295 Uiso 0.721(3) 1 calc PR A 1
H40B H 0.7830 0.7804 0.3859 0.295 Uiso 0.721(3) 1 calc PR A 1
H40C H 0.7687 0.7095 0.3872 0.295 Uiso 0.721(3) 1 calc PR A 1
C41A C 0.7737(8) 0.5047(7) -0.3861(10) 0.116(5) Uiso 0.721(3) 1 d P A 1
H41A H 0.7535 0.4768 -0.4258 0.174 Uiso 0.721(3) 1 calc PR A 1
H41B H 0.8026 0.5312 -0.4169 0.174 Uiso 0.721(3) 1 calc PR A 1
H41C H 0.7415 0.5291 -0.3579 0.174 Uiso 0.721(3) 1 calc PR A 1
Fe1B Fe 0.9730(3) 0.6885(2) 0.0045(4) 0.0468(14) Uani 0.279(3) 1 d P A 2
N1B N 0.9682(10) 0.7731(9) -0.0315(12) 0.045(5) Uiso 0.279(3) 1 d P A 2
N2B N 1.0486(11) 0.6839(11) -0.0759(13) 0.060(6) Uiso 0.279(3) 1 d P A 2
H2B H 1.0435 0.6497 -0.1092 0.072 Uiso 0.279(3) 1 calc PR A 2
N3B N 1.0373(11) 0.7020(12) 0.0937(15) 0.075(7) Uiso 0.279(3) 1 d P A 2
H3B H 1.0272 0.7379 0.1208 0.090 Uiso 0.279(3) 1 calc PR A 2
N4B N 0.9794(10) 0.6029(10) 0.0395(13) 0.051(6) Uiso 0.279(3) 1 d P A 2
O25B O 0.9074(10) 0.7015(11) 0.0881(13) 0.086(6) Uiso 0.279(3) 1 d P A 2
O26B O 0.9146(8) 0.6741(7) -0.0805(11) 0.043(4) Uiso 0.279(3) 1 d P A 2
O27B O 0.7194(11) 0.8800(10) 0.1224(13) 0.091(7) Uiso 0.279(3) 1 d PD A 2
O28B O 0.8352(12) 0.4628(12) -0.2324(16) 0.101(8) Uiso 0.279(3) 1 d P A 2
C20B C 0.8684(8) 0.7481(8) 0.0849(12) 0.066(6) Uiso 0.279(3) 1 d PGU A 2
C21B C 0.8246(10) 0.7403(7) 0.1517(12) 0.066(6) Uiso 0.279(3) 1 d PGU A 2
H21B H 0.8260 0.7049 0.1855 0.079 Uiso 0.279(3) 1 calc PR A 2
C22B C 0.7788(9) 0.7853(9) 0.1679(11) 0.086(7) Uiso 0.279(3) 1 d PGU A 2
H22B H 0.7495 0.7800 0.2126 0.103 Uiso 0.279(3) 1 calc PR A 2
C23B C 0.7767(8) 0.8381(8) 0.1174(11) 0.062(6) Uiso 0.279(3) 1 d PGDU A 2
C24B C 0.8205(9) 0.8460(7) 0.0506(10) 0.067(6) Uiso 0.279(3) 1 d PGDU A 2
H24B H 0.8191 0.8814 0.0168 0.080 Uiso 0.279(3) 1 calc PR A 2
C25B C 0.8663(8) 0.8010(9) 0.0343(11) 0.069(6) Uiso 0.279(3) 1 d PGU A 2
C26B C 0.9173(11) 0.8109(12) -0.0178(16) 0.053(6) Uiso 0.279(3) 1 d P A 2
H26B H 0.9175 0.8480 -0.0479 0.063 Uiso 0.279(3) 1 calc PR A 2
C27B C 1.0177(11) 0.7861(11) -0.0881(16) 0.036(6) Uiso 0.279(3) 1 d P A 2
H27C H 1.0506 0.8065 -0.0542 0.043 Uiso 0.279(3) 1 calc PR A 2
H27D H 1.0013 0.8166 -0.1281 0.043 Uiso 0.279(3) 1 calc PR A 2
C28B C 1.0499(14) 0.7417(13) -0.1390(17) 0.064(7) Uiso 0.279(3) 1 d P A 2
H28C H 1.0935 0.7543 -0.1521 0.077 Uiso 0.279(3) 1 calc PR A 2
H28D H 1.0271 0.7334 -0.1923 0.077 Uiso 0.279(3) 1 calc PR A 2
C29B C 1.1054(13) 0.6716(14) -0.0143(19) 0.040(8) Uiso 0.279(3) 1 d P A 2
H29C H 1.1039 0.6289 0.0042 0.048 Uiso 0.279(3) 1 calc PR A 2
H29D H 1.1452 0.6776 -0.0456 0.048 Uiso 0.279(3) 1 calc PR A 2
C30B C 1.1054(12) 0.7090(13) 0.0577(16) 0.059(7) Uiso 0.279(3) 1 d P A 2
H30C H 1.1142 0.7515 0.0422 0.071 Uiso 0.279(3) 1 calc PR A 2
H30D H 1.1371 0.6954 0.0994 0.071 Uiso 0.279(3) 1 calc PR A 2
C31B C 1.027(2) 0.653(2) 0.154(3) 0.109(12) Uiso 0.279(3) 1 d P A 2
H31C H 1.0609 0.6543 0.1973 0.131 Uiso 0.279(3) 1 calc PR A 2
H31D H 0.9866 0.6598 0.1835 0.131 Uiso 0.279(3) 1 calc PR A 2
C32B C 1.0267(14) 0.5979(12) 0.1155(15) 0.031(6) Uiso 0.279(3) 1 d P A 2
H32C H 1.0128 0.5664 0.1557 0.037 Uiso 0.279(3) 1 calc PR A 2
H32D H 1.0692 0.5875 0.0949 0.037 Uiso 0.279(3) 1 calc PR A 2
C33B C 0.9498(10) 0.5539(11) 0.0000(13) 0.038(6) Uiso 0.279(3) 1 d P A 2
H33B H 0.9567 0.5146 0.0221 0.046 Uiso 0.279(3) 1 calc PR A 2
C34B C 0.9094(11) 0.5601(11) -0.0724(11) 0.066(9) Uiso 0.279(3) 1 d PG A 2
C35B C 0.8906(13) 0.5053(8) -0.1113(17) 0.11(2) Uiso 0.279(3) 1 d PG A 2
H35B H 0.9012 0.4678 -0.0860 0.136 Uiso 0.279(3) 1 calc PR A 2
C36B C 0.8562(12) 0.5065(8) -0.1882(16) 0.087(11) Uiso 0.279(3) 1 d PG A 2
C37B C 0.8405(10) 0.5626(11) -0.2261(11) 0.078(9) Uiso 0.279(3) 1 d PG A 2
H37B H 0.8174 0.5634 -0.2775 0.093 Uiso 0.279(3) 1 calc PR A 2
C38B C 0.8592(10) 0.6174(8) -0.1871(12) 0.073(10) Uiso 0.279(3) 1 d PG A 2
H38B H 0.8487 0.6549 -0.2124 0.087 Uiso 0.279(3) 1 calc PR A 2
C39B C 0.8937(9) 0.6161(9) -0.1103(11) 0.054(7) Uiso 0.279(3) 1 d PG A 2
C40B C 0.7345(13) 0.9388(9) 0.087(2) 0.084(10) Uiso 0.279(3) 1 d PD A 2
H40D H 0.6987 0.9661 0.0944 0.127 Uiso 0.279(3) 1 calc PR A 2
H40E H 0.7433 0.9344 0.0261 0.127 Uiso 0.279(3) 1 calc PR A 2
H40F H 0.7715 0.9554 0.1152 0.127 Uiso 0.279(3) 1 calc PR A 2
C41B C 0.8595(14) 0.3968(14) -0.2018(18) 0.075(9) Uiso 0.279(3) 1 d P A 2
H41D H 0.8418 0.3657 -0.2389 0.112 Uiso 0.279(3) 1 calc PR A 2
H41E H 0.8459 0.3895 -0.1435 0.112 Uiso 0.279(3) 1 calc PR A 2
H41F H 0.9055 0.3953 -0.2047 0.112 Uiso 0.279(3) 1 calc PR A 2

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
C1 0.061(5) 0.036(4) 0.046(4) 0.008(3) 0.003(4) -0.016(4)
C2 0.073(6) 0.031(4) 0.073(5) -0.026(4) -0.002(4) -0.005(4)
C3 0.059(5) 0.045(5) 0.058(5) 0.012(4) 0.012(4) 0.005(4)
C4 0.053(5) 0.046(5) 0.052(5) 0.015(4) -0.005(4) -0.006(4)
C5 0.058(5) 0.063(6) 0.098(7) 0.046(6) 0.009(5) 0.008(5)
C6 0.065(6) 0.051(6) 0.077(6) 0.001(4) -0.011(5) 0.005(5)
C7 0.039(4) 0.054(5) 0.073(5) -0.009(4) 0.007(4) 0.027(4)
C8 0.061(5) 0.041(5) 0.081(6) 0.006(4) -0.009(4) -0.005(5)
C9 0.105(7) 0.031(4) 0.042(5) 0.000(3) 0.001(5) 0.011(5)
C10 0.082(6) 0.038(5) 0.063(6) 0.007(4) -0.005(5) 0.003(5)
C11 0.039(4) 0.054(5) 0.049(5) -0.002(4) -0.003(4) -0.008(4)
C12 0.061(5) 0.065(6) 0.038(5) 0.021(4) 0.014(4) -0.018(5)
N5 0.094(6) 0.103(7) 0.148(8) 0.083(6) -0.057(6) -0.022(6)
N6 0.064(5) 0.149(9) 0.129(7) 0.099(7) -0.001(5) -0.002(5)
N7 0.047(4) 0.139(8) 0.130(8) 0.064(6) 0.021(4) 0.013(5)
N8 0.078(5) 0.082(6) 0.106(6) 0.041(5) -0.011(4) 0.004(5)
O1 0.069(4) 0.043(3) 0.093(4) 0.000(3) 0.014(3) -0.006(3)
O2 0.054(3) 0.044(3) 0.061(3) -0.002(2) 0.007(3) -0.001(3)
O3 0.061(3) 0.042(3) 0.059(3) 0.009(2) 0.009(3) 0.009(3)
O4 0.051(3) 0.042(3) 0.058(3) -0.006(2) 0.003(2) -0.008(3)
O5 0.075(4) 0.038(3) 0.077(4) 0.015(3) 0.005(3) 0.001(3)
O6 0.083(4) 0.070(4) 0.055(3) 0.015(3) 0.012(3) 0.019(4)
O7 0.053(3) 0.064(4) 0.040(3) 0.008(2) -0.009(2) 0.008(3)
O8 0.053(3) 0.067(4) 0.066(4) 0.020(3) -0.018(3) -0.012(3)
O9 0.071(3) 0.042(3) 0.051(3) 0.000(2) -0.008(2) -0.017(3)
O10 0.046(3) 0.065(3) 0.044(3) -0.001(2) -0.005(2) 0.003(3)
O11 0.097(4) 0.049(3) 0.038(3) 0.000(2) -0.016(3) 0.012(3)
O12 0.072(4) 0.048(3) 0.056(3) -0.003(2) -0.015(3) 0.002(3)
O13 0.049(3) 0.043(3) 0.096(4) -0.007(3) -0.004(3) -0.007(3)
O14 0.065(3) 0.080(5) 0.086(4) 0.030(3) 0.009(3) 0.004(4)
O15 0.058(3) 0.058(4) 0.093(4) -0.013(3) -0.009(3) -0.009(3)
O16 0.061(3) 0.049(4) 0.075(3) -0.020(3) -0.012(3) -0.002(3)
O17 0.079(4) 0.045(3) 0.069(4) 0.008(3) 0.005(3) -0.016(3)
O18 0.066(3) 0.047(3) 0.057(3) 0.000(2) -0.005(3) -0.018(3)
O19 0.083(4) 0.062(4) 0.053(3) -0.023(3) 0.004(3) -0.028(3)
O20 0.074(4) 0.059(4) 0.070(4) 0.007(3) -0.002(3) -0.022(3)
O21 0.061(3) 0.076(4) 0.051(3) 0.009(3) -0.003(3) -0.001(3)
O22 0.066(3) 0.068(4) 0.045(3) 0.014(3) 0.000(3) 0.009(3)
O23 0.086(4) 0.040(3) 0.048(3) 0.005(2) -0.010(3) -0.003(3)
O24 0.075(4) 0.061(4) 0.059(3) 0.019(3) -0.002(3) 0.007(3)
O29 0.071(4) 0.089(5) 0.164(7) -0.024(5) 0.030(4) 0.005(4)
O30 0.103(5) 0.133(6) 0.113(5) 0.071(4) -0.027(4) -0.023(5)
Cr1 0.0534(6) 0.0528(8) 0.0559(7) 0.0098(6) -0.0036(6) -0.0010(7)
Cr2 0.0749(8) 0.0484(7) 0.0679(8) 0.0001(6) -0.0108(6) -0.0094(8)
Mn1 0.0903(9) 0.0488(7) 0.0662(8) 0.0086(6) 0.0106(7) 0.0077(8)
Mn2 0.0561(7) 0.0686(9) 0.0631(8) -0.0044(6) 0.0048(6) -0.0108(7)
Fe2 0.0511(7) 0.1088(11) 0.1046(10) 0.0512(8) -0.0064(7) -0.0011(8)
Fe1A 0.0445(11) 0.0448(12) 0.0462(11) 0.0007(8) 0.0020(9) 0.0006(9)
Fe1B 0.050(3) 0.032(3) 0.058(3) 0.009(2) 0.000(2) -0.012(2)

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

C1 O3 1.201(8) . ?
C1 O1 1.281(8) . ?
C1 C2 1.552(10) . ?
C2 O4 1.266(9) . ?
C2 O2 1.274(9) . ?
C3 O5 1.247(9) . ?
C3 O7 1.263(9) . ?
C3 C4 1.554(10) . ?
C4 O6 1.243(9) . ?
C4 O8 1.263(9) . ?
C5 O9 1.263(10) . ?
C5 O11 1.271(11) . ?
C5 C6 1.544(11) . ?
C6 O12 1.238(9) . ?
C6 O10 1.257(9) . ?
C7 O13 1.263(9) . ?
C7 O15 1.280(9) 4 ?
C7 C8 1.543(10) . ?
C8 O16 1.226(9) 4 ?
C8 O14 1.260(9) . ?
C9 O19 1.219(9) . ?
C9 O17 1.303(9) . ?
C9 C10 1.535(11) . ?
C10 O20 1.244(9) . ?
C10 O18 1.305(9) . ?
C11 O23 1.229(8) . ?
C11 O21 1.255(8) . ?
C11 C12 1.568(10) . ?
C12 O22 1.132(8) . ?
C12 O24 1.321(9) . ?
C50 O29 1.287(8) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 O31 1.503(11) . ?
C54 C55 1.3900 . ?
C55 C56 1.207(15) . ?
C56 N5 1.327(15) . ?
C57 C58 1.360(15) . ?
C57 N5 1.498(15) . ?
C58 N6 1.451(14) . ?
C59 N6 1.451(19) . ?
C59 C60 1.517(18) . ?
C60 N7 1.438(16) . ?
C61 C62 1.325(17) . ?
C61 N7 1.389(16) . ?
C62 N8 1.419(15) . ?
C63 N8 1.270(11) . ?
C63 C64 1.399(11) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C66 O32 1.547(15) . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 O30 1.299(7) . ?
C70 O31 1.475(15) . ?
C71 O32 1.304(15) . ?
N5 Fe2 2.242(10) . ?
N6 Fe2 2.157(7) . ?
N7 Fe2 2.201(10) . ?
N8 Fe2 2.089(8) . ?
O1 Mn2 2.127(5) . ?
O2 Mn2 2.191(5) . ?
O3 Cr1 1.972(5) . ?
O4 Cr1 1.979(5) . ?
O5 Mn1 2.196(5) . ?
O6 Mn1 2.189(5) . ?
O7 Cr1 1.986(5) . ?
O8 Cr1 1.951(6) . ?
O9 Cr1 1.959(5) . ?
O10 Cr1 1.985(5) . ?
O11 Mn1 2.178(6) 2_765 ?
O12 Mn1 2.201(5) 2_765 ?
O13 Mn1 2.165(5) . ?
O14 Mn1 2.144(6) . ?
O15 C7 1.280(9) 4_455 ?
O15 Cr2 1.957(5) . ?
O16 C8 1.226(9) 4_455 ?
O16 Cr2 1.978(5) . ?
O17 Cr2 1.981(5) . ?
O18 Cr2 1.973(5) . ?
O19 Mn2 2.200(5) . ?
O20 Mn2 2.155(5) . ?
O21 Mn2 2.161(5) . ?
O22 Mn2 2.182(5) . ?
O23 Cr2 1.990(5) 2_665 ?
O24 Cr2 1.989(5) 2_665 ?
O29 Fe2 1.892(6) . ?
O30 Fe2 1.881(7) . ?
Cr2 O24 1.989(5) 2_664 ?
Cr2 O23 1.990(5) 2_664 ?
Mn1 O11 2.178(6) 2_764 ?
Mn1 O12 2.201(5) 2_764 ?
Fe1A O25A 1.933(8) . ?
Fe1A O26A 1.931(8) . ?
Fe1A N4A 2.086(8) . ?
Fe1A N1A 2.090(9) . ?
Fe1A N2A 2.217(8) . ?
Fe1A N3A 2.243(9) . ?
O25A C20A 1.310(10) . ?
O26A C39A 1.313(9) . ?
O27A C40A 1.344(16) . ?
O27A C23A 1.58(2) . ?
O28A C41A 1.329(16) . ?
O28A C36A 1.415(10) . ?
N1A C26A 1.350(14) . ?
N1A C27A 1.471(15) . ?
N2A C29A 1.479(14) . ?
N2A C28A 1.486(13) . ?
N3A C30A 1.452(13) . ?
N3A C31A 1.563(15) . ?
N4A C33A 1.283(12) . ?
N4A C32A 1.462(14) . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.428(15) . ?
C27A C28A 1.510(16) . ?
C29A C30A 1.503(15) . ?
C31A C32A 1.448(16) . ?
C33A C34A 1.457(12) . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
Fe1B O26B 1.819(17) . ?
Fe1B O25B 1.90(2) . ?
Fe1B N1B 1.92(2) . ?
Fe1B N3B 1.95(2) . ?
Fe1B N4B 1.94(2) . ?
Fe1B N2B 2.01(2) . ?
N1B C26B 1.36(3) . ?
N1B C27B 1.38(3) . ?
N2B C28B 1.59(3) . ?
N2B C29B 1.54(4) . ?
N3B C31B 1.43(4) . ?
N3B C30B 1.53(3) . ?
N4B C33B 1.38(3) . ?
N4B C32B 1.54(3) . ?
O25B C20B 1.30(3) . ?
O26B C39B 1.41(2) . ?
O27B C40B 1.426(17) . ?
O27B C23B 1.50(3) . ?
O28B C36B 1.25(3) . ?
O28B C41B 1.59(4) . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.35(3) . ?
C27B C28B 1.41(3) . ?
C29B C30B 1.38(4) . ?
C31B C32B 1.34(5) . ?
C33B C34B 1.41(3) . ?
C34B C35B 1.3900 . ?
C34B C39B 1.3900 . ?
C35B C36B 1.3900 . ?
C36B C37B 1.3900 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?

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

O3 C1 O1 128.2(7) . . ?
O3 C1 C2 115.8(7) . . ?
O1 C1 C2 115.9(8) . . ?
O4 C2 O2 124.0(6) . . ?
O4 C2 C1 116.3(8) . . ?
O2 C2 C1 119.5(8) . . ?
O5 C3 O7 125.8(7) . . ?
O5 C3 C4 119.8(7) . . ?
O7 C3 C4 114.2(7) . . ?
O6 C4 O8 126.8(7) . . ?
O6 C4 C3 118.0(8) . . ?
O8 C4 C3 115.2(8) . . ?
O9 C5 O11 128.2(7) . . ?
O9 C5 C6 115.6(9) . . ?
O11 C5 C6 116.2(8) . . ?
O12 C6 O10 125.0(8) . . ?
O12 C6 C5 120.7(8) . . ?
O10 C6 C5 114.2(8) . . ?
O13 C7 O15 125.0(6) . 4 ?
O13 C7 C8 120.8(7) . . ?
O15 C7 C8 114.2(8) 4 . ?
O16 C8 O14 126.9(8) 4 . ?
O16 C8 C7 117.2(8) 4 . ?
O14 C8 C7 115.9(8) . . ?
O19 C9 O17 125.3(7) . . ?
O19 C9 C10 120.5(7) . . ?
O17 C9 C10 114.2(8) . . ?
O20 C10 O18 125.3(7) . . ?
O20 C10 C9 117.8(8) . . ?
O18 C10 C9 116.9(7) . . ?
O23 C11 O21 126.8(7) . . ?
O23 C11 C12 119.4(7) . . ?
O21 C11 C12 113.9(7) . . ?
O22 C12 O24 125.0(7) . . ?
O22 C12 C11 124.4(8) . . ?
O24 C12 C11 110.6(7) . . ?
O29 C50 C51 119.5(7) . . ?
O29 C50 C55 120.3(7) . . ?
C51 C50 C55 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 O31 119.4(8) . . ?
C54 C53 O31 120.5(8) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 112.3(9) . . ?
C56 C55 C50 127.3(9) . . ?
C54 C55 C50 120.0 . . ?
C55 C56 N5 130.8(13) . . ?
C58 C57 N5 117.9(12) . . ?
C57 C58 N6 103.9(11) . . ?
N6 C59 C60 117.1(14) . . ?
N7 C60 C59 115.6(14) . . ?
C62 C61 N7 119.6(15) . . ?
C61 C62 N8 116.6(14) . . ?
N8 C63 C64 126.8(10) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 116.5(6) . . ?
C69 C64 C63 123.5(6) . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 O32 127.1(7) . . ?
C65 C66 O32 112.6(7) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
O30 C69 C68 118.5(6) . . ?
O30 C69 C64 121.4(6) . . ?
C68 C69 C64 120.0 . . ?
C56 N5 C57 141.0(12) . . ?
C56 N5 Fe2 117.9(8) . . ?
C57 N5 Fe2 100.9(8) . . ?
C58 N6 C59 110.7(10) . . ?
C58 N6 Fe2 108.3(8) . . ?
C59 N6 Fe2 110.7(8) . . ?
C61 N7 C60 110.8(12) . . ?
C61 N7 Fe2 109.8(9) . . ?
C60 N7 Fe2 111.9(8) . . ?
C63 N8 C62 122.0(10) . . ?
C63 N8 Fe2 125.6(8) . . ?
C62 N8 Fe2 112.4(7) . . ?
C1 O1 Mn2 114.7(5) . . ?
C2 O2 Mn2 110.9(4) . . ?
C1 O3 Cr1 113.6(5) . . ?
C2 O4 Cr1 110.6(5) . . ?
C3 O5 Mn1 110.4(5) . . ?
C4 O6 Mn1 112.0(5) . . ?
C3 O7 Cr1 113.4(5) . . ?
C4 O8 Cr1 114.0(5) . . ?
C5 O9 Cr1 113.2(5) . . ?
C6 O10 Cr1 113.6(5) . . ?
C5 O11 Mn1 113.7(5) . 2_765 ?
C6 O12 Mn1 111.6(5) . 2_765 ?
C7 O13 Mn1 110.4(4) . . ?
C8 O14 Mn1 113.8(5) . . ?
C7 O15 Cr2 112.6(5) 4_455 . ?
C8 O16 Cr2 112.2(5) 4_455 . ?
C9 O17 Cr2 112.9(5) . . ?
C10 O18 Cr2 111.4(5) . . ?
C9 O19 Mn2 110.6(5) . . ?
C10 O20 Mn2 112.7(5) . . ?
C11 O21 Mn2 113.1(5) . . ?
C12 O22 Mn2 110.9(5) . . ?
C11 O23 Cr2 112.5(5) . 2_665 ?
C12 O24 Cr2 114.0(5) . 2_665 ?
C50 O29 Fe2 136.0(6) . . ?
C69 O30 Fe2 135.4(6) . . ?
C70 O31 C53 108.3(10) . . ?
C71 O32 C66 106.0(12) . . ?
O8 Cr1 O9 93.6(2) . . ?
O8 Cr1 O3 91.0(2) . . ?
O9 Cr1 O3 90.2(2) . . ?
O8 Cr1 O4 172.2(2) . . ?
O9 Cr1 O4 92.1(2) . . ?
O3 Cr1 O4 83.7(2) . . ?
O8 Cr1 O10 94.9(2) . . ?
O9 Cr1 O10 82.6(2) . . ?
O3 Cr1 O10 170.9(2) . . ?
O4 Cr1 O10 91.0(2) . . ?
O8 Cr1 O7 83.0(2) . . ?
O9 Cr1 O7 176.3(2) . . ?
O3 Cr1 O7 91.5(2) . . ?
O4 Cr1 O7 91.3(2) . . ?
O10 Cr1 O7 96.0(2) . . ?
O15 Cr2 O18 92.1(2) . . ?
O15 Cr2 O16 83.8(2) . . ?
O18 Cr2 O16 94.3(2) . . ?
O15 Cr2 O17 91.8(2) . . ?
O18 Cr2 O17 84.5(2) . . ?
O16 Cr2 O17 175.4(2) . . ?
O15 Cr2 O24 92.4(2) . 2_664 ?
O18 Cr2 O24 173.7(2) . 2_664 ?
O16 Cr2 O24 90.5(2) . 2_664 ?
O17 Cr2 O24 91.0(2) . 2_664 ?
O15 Cr2 O23 174.1(2) . 2_664 ?
O18 Cr2 O23 92.7(2) . 2_664 ?
O16 Cr2 O23 92.3(2) . 2_664 ?
O17 Cr2 O23 92.2(2) . 2_664 ?
O24 Cr2 O23 83.1(2) 2_664 2_664 ?
O14 Mn1 O13 79.0(2) . . ?
O14 Mn1 O11 173.6(2) . 2_764 ?
O13 Mn1 O11 96.8(2) . 2_764 ?
O14 Mn1 O6 92.8(2) . . ?
O13 Mn1 O6 88.6(2) . . ?
O11 Mn1 O6 91.9(2) 2_764 . ?
O14 Mn1 O5 97.3(2) . . ?
O13 Mn1 O5 165.9(2) . . ?
O11 Mn1 O5 87.96(19) 2_764 . ?
O6 Mn1 O5 78.0(2) . . ?
O14 Mn1 O12 98.0(2) . 2_764 ?
O13 Mn1 O12 95.8(2) . 2_764 ?
O11 Mn1 O12 77.5(2) 2_764 2_764 ?
O6 Mn1 O12 168.9(2) . 2_764 ?
O5 Mn1 O12 98.2(2) . 2_764 ?
O1 Mn2 O20 98.1(2) . . ?
O1 Mn2 O21 94.6(2) . . ?
O20 Mn2 O21 99.1(2) . . ?
O1 Mn2 O22 169.7(2) . . ?
O20 Mn2 O22 89.9(2) . . ?
O21 Mn2 O22 77.7(2) . . ?
O1 Mn2 O2 78.82(19) . . ?
O20 Mn2 O2 166.0(2) . . ?
O21 Mn2 O2 94.78(19) . . ?
O22 Mn2 O2 94.92(19) . . ?
O1 Mn2 O19 90.6(2) . . ?
O20 Mn2 O19 77.8(2) . . ?
O21 Mn2 O19 174.3(2) . . ?
O22 Mn2 O19 97.4(2) . . ?
O2 Mn2 O19 88.51(19) . . ?
O30 Fe2 O29 107.0(3) . . ?
O30 Fe2 N8 86.4(3) . . ?
O29 Fe2 N8 96.7(3) . . ?
O30 Fe2 N6 90.1(3) . . ?
O29 Fe2 N6 155.0(3) . . ?
N8 Fe2 N6 102.7(3) . . ?
O30 Fe2 N7 158.6(3) . . ?
O29 Fe2 N7 88.3(3) . . ?
N8 Fe2 N7 76.8(3) . . ?
N6 Fe2 N7 80.9(3) . . ?
O30 Fe2 N5 87.1(3) . . ?
O29 Fe2 N5 83.6(4) . . ?
N8 Fe2 N5 173.3(3) . . ?
N6 Fe2 N5 79.0(4) . . ?
N7 Fe2 N5 109.9(3) . . ?
O25A Fe1A O26A 118.8(3) . . ?
O25A Fe1A N4A 86.3(3) . . ?
O26A Fe1A N4A 84.3(3) . . ?
O25A Fe1A N1A 84.8(3) . . ?
O26A Fe1A N1A 89.4(3) . . ?
N4A Fe1A N1A 164.9(4) . . ?
O25A Fe1A N2A 149.1(3) . . ?
O26A Fe1A N2A 86.3(3) . . ?
N4A Fe1A N2A 115.8(3) . . ?
N1A Fe1A N2A 77.3(3) . . ?
O25A Fe1A N3A 88.8(3) . . ?
O26A Fe1A N3A 147.4(3) . . ?
N4A Fe1A N3A 80.3(3) . . ?
N1A Fe1A N3A 111.6(3) . . ?
N2A Fe1A N3A 75.1(4) . . ?
C20A O25A Fe1A 136.4(6) . . ?
C39A O26A Fe1A 135.6(6) . . ?
C40A O27A C23A 108.0(16) . . ?
C41A O28A C36A 115.9(11) . . ?
C26A N1A C27A 119.5(10) . . ?
C26A N1A Fe1A 127.3(8) . . ?
C27A N1A Fe1A 112.9(7) . . ?
C29A N2A C28A 114.7(9) . . ?
C29A N2A Fe1A 112.9(7) . . ?
C28A N2A Fe1A 110.4(6) . . ?
C30A N3A C31A 114.9(9) . . ?
C30A N3A Fe1A 111.5(7) . . ?
C31A N3A Fe1A 104.9(7) . . ?
C33A N4A C32A 119.2(9) . . ?
C33A N4A Fe1A 130.1(8) . . ?
C32A N4A Fe1A 110.6(6) . . ?
O25A C20A C21A 116.2(7) . . ?
O25A C20A C25A 123.3(8) . . ?
C21A C20A C25A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A O27A 121.8(11) . . ?
C22A C23A O27A 118.2(11) . . ?
C23A C24A C25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A C26A 118.6(8) . . ?
C20A C25A C26A 121.0(8) . . ?
N1A C26A C25A 125.5(11) . . ?
N1A C27A C28A 105.3(9) . . ?
N2A C28A C27A 109.0(8) . . ?
N2A C29A C30A 105.5(9) . . ?
N3A C30A C29A 109.6(10) . . ?
C32A C31A N3A 109.2(9) . . ?
C31A C32A N4A 109.2(10) . . ?
N4A C33A C34A 123.4(9) . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C33A 117.4(6) . . ?
C39A C34A C33A 122.1(6) . . ?
C34A C35A C36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A O28A 113.1(7) . . ?
C35A C36A O28A 126.8(7) . . ?
C38A C37A C36A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
O26A C39A C38A 117.0(6) . . ?
O26A C39A C34A 122.9(6) . . ?
C38A C39A C34A 120.0 . . ?
O26B Fe1B O25B 92.2(8) . . ?
O26B Fe1B N1B 85.4(8) . . ?
O25B Fe1B N1B 91.1(9) . . ?
O26B Fe1B N3B 178.1(10) . . ?
O25B Fe1B N3B 89.4(10) . . ?
N1B Fe1B N3B 95.6(10) . . ?
O26B Fe1B N4B 94.8(8) . . ?
O25B Fe1B N4B 90.1(10) . . ?
N1B Fe1B N4B 178.8(9) . . ?
N3B Fe1B N4B 84.1(10) . . ?
O26B Fe1B N2B 93.9(9) . . ?
O25B Fe1B N2B 172.4(10) . . ?
N1B Fe1B N2B 84.8(9) . . ?
N3B Fe1B N2B 84.6(10) . . ?
N4B Fe1B N2B 94.0(9) . . ?
C26B N1B C27B 124(2) . . ?
C26B N1B Fe1B 124.9(16) . . ?
C27B N1B Fe1B 109.8(16) . . ?
C28B N2B C29B 120(2) . . ?
C28B N2B Fe1B 110.7(16) . . ?
C29B N2B Fe1B 103.1(14) . . ?
C31B N3B C30B 117(3) . . ?
C31B N3B Fe1B 105(2) . . ?
C30B N3B Fe1B 113.3(16) . . ?
C33B N4B C32B 125(2) . . ?
C33B N4B Fe1B 125.8(16) . . ?
C32B N4B Fe1B 109.0(15) . . ?
C20B O25B Fe1B 122.5(17) . . ?
C39B O26B Fe1B 126.7(14) . . ?
C40B O27B C23B 110.3(17) . . ?
C36B O28B C41B 114(2) . . ?
O25B C20B C21B 106.6(16) . . ?
O25B C20B C25B 133.2(16) . . ?
C21B C20B C25B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B O27B 119.1(12) . . ?
C22B C23B O27B 119.7(12) . . ?
C25B C24B C23B 120.0 . . ?
C26B C25B C24B 122.5(17) . . ?
C26B C25B C20B 116.3(16) . . ?
C24B C25B C20B 120.0 . . ?
C25B C26B N1B 128(2) . . ?
N1B C27B C28B 125(2) . . ?
C27B C28B N2B 101(2) . . ?
C30B C29B N2B 113(2) . . ?
C29B C30B N3B 104(2) . . ?
C32B C31B N3B 112(3) . . ?
C31B C32B N4B 106(3) . . ?
N4B C33B C34B 123(2) . . ?
C35B C34B C39B 120.0 . . ?
C35B C34B C33B 115.6(19) . . ?
C39B C34B C33B 124.1(19) . . ?
C34B C35B C36B 120.0 . . ?
O28B C36B C35B 129(2) . . ?
O28B C36B C37B 111(2) . . ?
C35B C36B C37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C38B C39B C34B 120.0 . . ?
C38B C39B O26B 115.0(15) . . ?
C34B C39B O26B 124.8(16) . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.093