# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74.6 H73.2 Fe Mn4 N14 O12, 1.6(H2 O)'
_chemical_formula_sum            'C74.6 H76.4 Fe Mn4 N14 O13.6'
_chemical_formula_weight         1662.31

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'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   19.644(4)
_cell_length_b                   14.872(2)
_cell_length_c                   14.938(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.31(2)
_cell_angle_gamma                90.00
_cell_volume                     4092.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5765
_cell_measurement_theta_min      1.9931
_cell_measurement_theta_max      31.0734

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1714
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26171
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         31.14
_diffrn_measured_fraction_theta_max 0.867
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_reflns_number_total             11460
_reflns_number_gt                6319
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Salpn moiety of the Mn(2) unit is disordered between two positions with 
 nearly 2/3 and 1/3 occupancies related by ~25deg. rotation about N(cyanido)
 -Mn2 axis. The SHELXL/SAME instructions were applied for less occupied 
 atomic positions. Propylene group of another salpn is disordered between two 
 sites of 0.6/0.4 occupancy, SHELXL/SIMU and ISOR instructions were applied . 
 
 Non-coordinated water and methanol molecules were not localized in 2 and 
 their contribution into electronic density was subtracted by PLATON/SQUEEZE 
 procedure; two free cavities of 118 A3 per unit cell, each containing 29e, 
 were found. After SQUEEZE, only three partially occupied water sites were 
 localized near disordered salpn units and included into refinement.
 Hydrogen atoms of non-coordinated water molecules and disordered water/
 methanol ligands were not localized but included into composition of the 
 compound. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.0000P] where P=(Fo²+2Fc²)/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_number_reflns         11460
_refine_ls_number_parameters     732
_refine_ls_number_restraints     539
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.093

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 0.0000 0.5000 0.0000 0.01745(16) Uani 1 2 d S . .
C01 C -0.02384(19) 0.5087(2) 0.1153(2) 0.0210(7) Uani 1 1 d . . .
C02 C 0.1019(2) 0.4872(2) 0.0744(2) 0.0239(8) Uani 1 1 d . C .
C03 C -0.0148(2) 0.3716(2) -0.0022(2) 0.0244(8) Uani 1 1 d . . .
N01 N -0.03695(17) 0.51503(18) 0.18535(19) 0.0290(7) Uani 1 1 d . . .
N02 N 0.16315(19) 0.4840(2) 0.1152(2) 0.0387(8) Uani 1 1 d . . .
N03 N -0.0257(2) 0.2958(2) -0.0055(2) 0.0426(9) Uani 1 1 d . . .
Mn1 Mn 0.00537(3) 0.55997(3) 0.34084(3) 0.02082(14) Uani 1 1 d . B .
N1 N -0.0394(2) 0.68326(19) 0.2971(2) 0.0312(8) Uani 1 1 d . . .
N2 N 0.09867(17) 0.58688(18) 0.31491(18) 0.0241(7) Uani 1 1 d . . .
O1 O -0.07914(14) 0.52385(15) 0.36534(15) 0.0265(6) Uani 1 1 d . . .
O2 O 0.03917(13) 0.44553(14) 0.38872(15) 0.0236(5) Uani 1 1 d . . .
O3 O 0.05893(15) 0.61376(15) 0.48886(16) 0.0265(6) Uani 1 1 d D . .
H3A H 0.053(2) 0.6623(18) 0.505(3) 0.040 Uiso 1 1 d D . .
H3B H 0.055(2) 0.583(2) 0.529(2) 0.040 Uiso 1 1 d D . .
C1 C -0.1446(2) 0.5595(2) 0.3391(2) 0.0291(9) Uani 1 1 d . B .
C2 C -0.2002(2) 0.5108(3) 0.3547(3) 0.0406(10) Uani 1 1 d . . .
H2 H -0.1907 0.4525 0.3820 0.049 Uiso 1 1 calc R B .
C3 C -0.2694(3) 0.5473(4) 0.3304(3) 0.0591(13) Uani 1 1 d . B .
H3 H -0.3067 0.5141 0.3425 0.071 Uiso 1 1 calc R . .
C4 C -0.2848(3) 0.6330(4) 0.2880(3) 0.0616(14) Uani 1 1 d . . .
H4 H -0.3325 0.6568 0.2700 0.074 Uiso 1 1 calc R B .
C5 C -0.2312(3) 0.6814(3) 0.2730(3) 0.0499(12) Uani 1 1 d . B .
H5 H -0.2413 0.7400 0.2461 0.060 Uiso 1 1 calc R . .
C6 C -0.1603(2) 0.6454(3) 0.2971(2) 0.0351(10) Uani 1 1 d . . .
C7 C -0.1062(3) 0.7018(3) 0.2823(3) 0.0378(10) Uani 1 1 d . B .
H7 H -0.1216 0.7604 0.2586 0.045 Uiso 1 1 calc R . .
C8 C 0.1041(2) 0.4082(2) 0.4097(2) 0.0237(8) Uani 1 1 d . B .
C9 C 0.1179(2) 0.3258(2) 0.4592(2) 0.0327(9) Uani 1 1 d . . .
H9 H 0.0810 0.2986 0.4776 0.039 Uiso 1 1 calc R B .
C10 C 0.1850(3) 0.2842(3) 0.4813(3) 0.0456(11) Uani 1 1 d . B .
H10 H 0.1942 0.2291 0.5157 0.055 Uiso 1 1 calc R . .
C11 C 0.2385(3) 0.3229(3) 0.4534(3) 0.0520(12) Uani 1 1 d . . .
H11 H 0.2842 0.2938 0.4690 0.062 Uiso 1 1 calc R B .
C12 C 0.2271(2) 0.4012(3) 0.4043(3) 0.0470(11) Uani 1 1 d . B .
H12 H 0.2639 0.4255 0.3837 0.056 Uiso 1 1 calc R . .
C13 C 0.1596(2) 0.4470(2) 0.3836(2) 0.0276(8) Uani 1 1 d . . .
C14 C 0.1527(2) 0.5321(2) 0.3354(2) 0.0294(8) Uani 1 1 d . B .
H14 H 0.1923 0.5498 0.3168 0.035 Uiso 1 1 calc R . .
C16 C 0.1089(2) 0.6689(2) 0.2648(3) 0.0377(10) Uani 1 1 d . B .
H16A H 0.0841 0.6618 0.1951 0.045 Uiso 1 1 calc R A 1
H16B H 0.1613 0.6786 0.2773 0.045 Uiso 1 1 calc R A 1
C15A C -0.0048(4) 0.7539(5) 0.2607(5) 0.0344(10) Uani 0.60 1 d PU B 1
H15A H -0.0202 0.8131 0.2771 0.041 Uiso 0.60 1 calc PR B 1
H15B H -0.0215 0.7496 0.1902 0.041 Uiso 0.60 1 calc PR B 1
C17A C 0.0777(4) 0.7489(4) 0.3002(4) 0.0339(10) Uani 0.60 1 d PU B 1
H17A H 0.0976 0.8046 0.2827 0.041 Uiso 0.60 1 calc PR B 1
H17B H 0.0940 0.7462 0.3708 0.041 Uiso 0.60 1 calc PR B 1
C15B C 0.0165(7) 0.7619(8) 0.2936(7) 0.0341(10) Uani 0.40 1 d PU B 2
H15C H -0.0093 0.8200 0.2755 0.041 Uiso 0.40 1 calc PR B 2
H15D H 0.0552 0.7689 0.3567 0.041 Uiso 0.40 1 calc PR B 2
C17B C 0.0472(6) 0.7341(6) 0.2220(6) 0.0343(10) Uani 0.40 1 d PU B 2
H17C H 0.0651 0.7875 0.1974 0.041 Uiso 0.40 1 calc PR B 2
H17D H 0.0091 0.7051 0.1678 0.041 Uiso 0.40 1 calc PR B 2
Mn2 Mn 0.2789(2) 0.51101(15) 0.1542(2) 0.0373(5) Uani 0.65 1 d PDU C 1
N3 N 0.2480(3) 0.6212(3) 0.0676(4) 0.0379(10) Uani 0.65 1 d PDU C 1
N4 N 0.2839(3) 0.4343(3) 0.0451(4) 0.0511(10) Uani 0.65 1 d PDU C 1
O4 O 0.2868(3) 0.5852(3) 0.2594(3) 0.0450(11) Uani 0.65 1 d PDU C 1
O5 O 0.3148(3) 0.4142(3) 0.2390(4) 0.0532(10) Uani 0.65 1 d PDU C 1
O6 O 0.3980(3) 0.5553(4) 0.1776(6) 0.0663(17) Uani 0.65 1 d PDU C 1
C21 C 0.3120(5) 0.6695(5) 0.2705(5) 0.0397(13) Uani 0.65 1 d PDU C 1
C22 C 0.3474(4) 0.7003(5) 0.3654(5) 0.0547(16) Uani 0.65 1 d PDU C 1
H22 H 0.3536 0.6614 0.4181 0.066 Uiso 0.65 1 calc PR C 1
C23 C 0.3725(5) 0.7870(5) 0.3798(6) 0.063(2) Uani 0.65 1 d PDU C 1
H23 H 0.3969 0.8074 0.4432 0.075 Uiso 0.65 1 calc PR C 1
C24 C 0.3635(5) 0.8449(5) 0.3053(5) 0.0643(19) Uani 0.65 1 d PDU C 1
H24 H 0.3815 0.9047 0.3170 0.077 Uiso 0.65 1 calc PR C 1
C25 C 0.3286(4) 0.8163(4) 0.2149(5) 0.0524(16) Uani 0.65 1 d PDU C 1
H25 H 0.3214 0.8558 0.1624 0.063 Uiso 0.65 1 calc PR C 1
C26 C 0.3034(5) 0.7272(6) 0.2000(6) 0.0473(19) Uani 0.65 1 d PDU C 1
C27 C 0.2643(4) 0.7017(4) 0.0999(5) 0.0438(15) Uani 0.65 1 d PDU C 1
H27 H 0.2498 0.7492 0.0548 0.053 Uiso 0.65 1 calc PR C 1
C28 C 0.3693(4) 0.3599(4) 0.2321(6) 0.0540(13) Uani 0.65 1 d PDU C 1
C29 C 0.4122(4) 0.3198(5) 0.3194(7) 0.0786(18) Uani 0.65 1 d PDU C 1
H29 H 0.4042 0.3301 0.3777 0.094 Uiso 0.65 1 calc PR C 1
C30 C 0.4706(5) 0.2604(5) 0.3122(8) 0.084(2) Uani 0.65 1 d PDU C 1
H30 H 0.5029 0.2322 0.3678 0.101 Uiso 0.65 1 calc PR C 1
C31 C 0.4775(6) 0.2469(6) 0.2303(8) 0.097(2) Uani 0.65 1 d PDU C 1
H31 H 0.5166 0.2098 0.2293 0.117 Uiso 0.65 1 calc PR C 1
C32 C 0.4364(6) 0.2793(7) 0.1504(10) 0.082(2) Uani 0.65 1 d PDU C 1
H32 H 0.4432 0.2623 0.0928 0.099 Uiso 0.65 1 calc PR C 1
C33 C 0.3790(6) 0.3425(7) 0.1482(8) 0.0676(17) Uani 0.65 1 d PDU C 1
C34 C 0.3331(5) 0.3715(5) 0.0563(7) 0.0608(18) Uani 0.65 1 d PDU C 1
H34 H 0.3383 0.3447 0.0014 0.073 Uiso 0.65 1 calc PR C 1
C35 C 0.2045(4) 0.6123(5) -0.0355(5) 0.0507(15) Uani 0.65 1 d PDU C 1
H35A H 0.2042 0.6707 -0.0674 0.061 Uiso 0.65 1 calc PR C 1
H35B H 0.1537 0.5977 -0.0425 0.061 Uiso 0.65 1 calc PR C 1
C36 C 0.2323(5) 0.4482(5) -0.0559(5) 0.0593(15) Uani 0.65 1 d PDU C 1
H36A H 0.2459 0.4075 -0.0994 0.071 Uiso 0.65 1 calc PR C 1
H36B H 0.1824 0.4326 -0.0595 0.071 Uiso 0.65 1 calc PR C 1
C37 C 0.2337(7) 0.5390(6) -0.0860(6) 0.067(2) Uani 0.65 1 d PU C 1
H37A H 0.2054 0.5420 -0.1552 0.080 Uiso 0.65 1 calc PR C 1
H37B H 0.2845 0.5543 -0.0779 0.080 Uiso 0.65 1 calc PR C 1
C38 C 0.4436(9) 0.5488(11) 0.1420(12) 0.056(3) Uani 0.30 1 d PU C 1
H38A H 0.4881 0.5785 0.1827 0.084 Uiso 0.30 1 calc PR C 1
H38B H 0.4265 0.5775 0.0791 0.084 Uiso 0.30 1 calc PR C 1
H38C H 0.4536 0.4851 0.1351 0.084 Uiso 0.30 1 calc PR C 1
Mn2A Mn 0.2808(4) 0.5292(3) 0.1410(4) 0.0386(10) Uani 0.35 1 d PDU C 2
N3A N 0.2543(7) 0.6630(8) 0.1179(8) 0.054(2) Uani 0.35 1 d PDU C 2
N4A N 0.2702(6) 0.5057(8) 0.0025(6) 0.061(2) Uani 0.35 1 d PDU C 2
O3A O 0.3002(6) 0.5494(6) 0.2711(5) 0.0390(17) Uani 0.35 1 d PDU C 2
O4A O 0.3216(5) 0.4158(5) 0.1762(6) 0.0515(17) Uani 0.35 1 d PDU C 2
O6A O 0.3967(6) 0.5790(9) 0.1526(8) 0.058(2) Uani 0.35 1 d PDU C 2
C41 C 0.3240(7) 0.6219(8) 0.3245(8) 0.043(2) Uani 0.35 1 d PDU C 2
C42 C 0.3549(7) 0.6120(8) 0.4245(7) 0.048(2) Uani 0.35 1 d PDU C 2
H42 H 0.3605 0.5535 0.4516 0.058 Uiso 0.35 1 calc PR C 2
C43 C 0.3770(8) 0.6850(8) 0.4832(9) 0.058(3) Uani 0.35 1 d PDU C 2
H43 H 0.3966 0.6764 0.5504 0.070 Uiso 0.35 1 calc PR C 2
C44 C 0.3712(9) 0.7717(9) 0.4462(10) 0.069(3) Uani 0.35 1 d PDU C 2
H44 H 0.3874 0.8223 0.4868 0.083 Uiso 0.35 1 calc PR C 2
C45 C 0.3418(10) 0.7814(10) 0.3504(10) 0.068(3) Uani 0.35 1 d PDU C 2
H45 H 0.3377 0.8397 0.3231 0.081 Uiso 0.35 1 calc PR C 2
C46 C 0.3166(10) 0.7048(8) 0.2895(9) 0.053(3) Uani 0.35 1 d PDU C 2
C47 C 0.2808(12) 0.7236(13) 0.1843(11) 0.065(3) Uani 0.35 1 d PDU C 2
H47 H 0.2771 0.7847 0.1647 0.078 Uiso 0.35 1 calc PR C 2
C48 C 0.3601(9) 0.3682(10) 0.1254(10) 0.046(3) Uani 0.35 1 d PDU C 2
C49 C 0.4102(8) 0.3069(10) 0.1880(10) 0.054(3) Uani 0.35 1 d PDU C 2
H49 H 0.4143 0.2979 0.2526 0.064 Uiso 0.35 1 calc PR C 2
C50 C 0.4561(11) 0.2579(13) 0.1411(11) 0.061(3) Uani 0.35 1 d PDU C 2
H50 H 0.4916 0.2157 0.1766 0.073 Uiso 0.35 1 calc PR C 2
C51 C 0.4470(8) 0.2738(9) 0.0496(9) 0.060(3) Uani 0.35 1 d PDU C 2
H51 H 0.4745 0.2394 0.0206 0.072 Uiso 0.35 1 calc PR C 2
C52 C 0.4024(7) 0.3338(9) -0.0017(10) 0.059(3) Uani 0.35 1 d PDU C 2
H52 H 0.3995 0.3426 -0.0660 0.071 Uiso 0.35 1 calc PR C 2
C53 C 0.3575(9) 0.3871(10) 0.0351(9) 0.059(3) Uani 0.35 1 d PDU C 2
C54 C 0.3060(8) 0.4469(9) -0.0254(9) 0.062(3) Uani 0.35 1 d PDU C 2
H54 H 0.2972 0.4432 -0.0919 0.074 Uiso 0.35 1 calc PR C 2
C55 C 0.2062(8) 0.6960(9) 0.0242(9) 0.063(3) Uani 0.35 1 d PDU C 2
H55A H 0.2027 0.7623 0.0253 0.076 Uiso 0.35 1 calc PR C 2
H55B H 0.1569 0.6707 0.0094 0.076 Uiso 0.35 1 calc PR C 2
C56 C 0.2240(11) 0.5728(12) -0.0738(10) 0.063(3) Uani 0.35 1 d PDU C 2
H56A H 0.2332 0.5614 -0.1339 0.075 Uiso 0.35 1 calc PR C 2
H56B H 0.1721 0.5597 -0.0862 0.075 Uiso 0.35 1 calc PR C 2
C57 C 0.2365(10) 0.6678(11) -0.0506(11) 0.075(3) Uani 0.35 1 d PU C 2
H57A H 0.2137 0.7040 -0.1090 0.090 Uiso 0.35 1 calc PR C 2
H57B H 0.2894 0.6799 -0.0274 0.090 Uiso 0.35 1 calc PR C 2
O2W O 0.4254(9) 0.2805(11) -0.0875(11) 0.081(4) Uiso 0.25 1 d P D 1
O3W O 0.4456(11) 0.3467(13) -0.0793(13) 0.076(5) Uiso 0.20 1 d P D 1
O1W O 0.3956(6) 0.4045(6) 0.3883(7) 0.064(3) Uiso 0.35 1 d P E 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
Fe1 C03 1.930(3) . ?
Fe1 C03 1.930(3) 3_565 ?
Fe1 C02 1.932(4) . ?
Fe1 C02 1.932(4) 3_565 ?
Fe1 C01 1.940(3) . ?
Fe1 C01 1.940(3) 3_565 ?
C01 N01 1.165(4) . ?
C02 N02 1.146(5) . ?
C03 N03 1.146(4) . ?
N01 Mn1 2.279(3) . ?
N02 Mn2 2.179(5) . ?
N02 Mn2A 2.308(8) . ?
Mn1 O2 1.876(2) . ?
Mn1 O1 1.898(3) . ?
Mn1 N2 2.040(3) . ?
Mn1 N1 2.041(3) . ?
Mn1 O3 2.241(2) . ?
N1 C7 1.282(5) . ?
N1 C15A 1.456(8) . ?
N1 C15B 1.618(13) . ?
N2 C14 1.287(5) . ?
N2 C16 1.481(4) . ?
O1 C1 1.319(4) . ?
O2 C8 1.326(4) . ?
O3 H3A 0.78(2) . ?
O3 H3B 0.79(2) . ?
C1 C2 1.395(6) . ?
C1 C6 1.409(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.403(5) . ?
C8 C9 1.408(5) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.353(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.427(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.438(5) . ?
C14 H14 0.9500 . ?
C16 C17B 1.510(10) . ?
C16 C17A 1.515(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15A C17A 1.522(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C15B C17B 1.459(16) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
Mn2 O4 1.882(5) . ?
Mn2 O5 1.886(5) . ?
Mn2 N4 2.019(6) . ?
Mn2 N3 2.045(5) . ?
Mn2 O6 2.337(6) . ?
N3 C27 1.288(8) . ?
N3 C35 1.485(8) . ?
N4 C34 1.312(9) . ?
N4 C36 1.512(9) . ?
O4 C21 1.336(8) . ?
O5 C28 1.374(8) . ?
O6 C38 1.194(17) . ?
C21 C26 1.323(12) . ?
C21 C22 1.421(9) . ?
C22 C23 1.370(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.353(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.474(11) . ?
C27 H27 0.9500 . ?
C28 C33 1.356(12) . ?
C28 C29 1.416(9) . ?
C29 C30 1.480(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.293(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.281(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.459(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(13) . ?
C34 H34 0.9500 . ?
C35 C37 1.546(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.426(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Mn2A O4A 1.863(8) . ?
Mn2A O3A 1.871(8) . ?
Mn2A N4A 2.036(9) . ?
Mn2A N3A 2.056(11) . ?
Mn2A O6A 2.343(10) . ?
N3A C47 1.307(16) . ?
N3A C55 1.475(13) . ?
N4A C54 1.278(13) . ?
N4A C56 1.549(15) . ?
O3A C41 1.327(12) . ?
O4A C48 1.430(13) . ?
C41 C46 1.326(16) . ?
C41 C42 1.412(13) . ?
C42 C43 1.368(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.352(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.435(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.508(19) . ?
C47 H47 0.9500 . ?
C48 C53 1.361(16) . ?
C48 C49 1.427(15) . ?
C49 C50 1.509(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.336(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.298(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.431(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.414(17) . ?
C54 H54 0.9500 . ?
C55 C57 1.50(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.46(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O2W O3W 1.053(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
C03 Fe1 C03 180.0 . 3_565 ?
C03 Fe1 C02 91.83(14) . . ?
C03 Fe1 C02 88.17(14) 3_565 . ?
C03 Fe1 C02 88.17(14) . 3_565 ?
C03 Fe1 C02 91.83(14) 3_565 3_565 ?
C02 Fe1 C02 180.00(13) . 3_565 ?
C03 Fe1 C01 90.02(13) . . ?
C03 Fe1 C01 89.98(13) 3_565 . ?
C02 Fe1 C01 90.95(14) . . ?
C02 Fe1 C01 89.05(14) 3_565 . ?
C03 Fe1 C01 89.98(13) . 3_565 ?
C03 Fe1 C01 90.02(13) 3_565 3_565 ?
C02 Fe1 C01 89.05(14) . 3_565 ?
C02 Fe1 C01 90.95(14) 3_565 3_565 ?
C01 Fe1 C01 180.0 . 3_565 ?
N01 C01 Fe1 178.7(3) . . ?
N02 C02 Fe1 175.6(3) . . ?
N03 C03 Fe1 177.8(4) . . ?
C01 N01 Mn1 145.4(3) . . ?
C02 N02 Mn2 160.1(3) . . ?
C02 N02 Mn2A 152.0(3) . . ?
O2 Mn1 O1 83.52(10) . . ?
O2 Mn1 N2 91.60(11) . . ?
O1 Mn1 N2 174.85(10) . . ?
O2 Mn1 N1 173.45(12) . . ?
O1 Mn1 N1 90.41(12) . . ?
N2 Mn1 N1 94.53(12) . . ?
O2 Mn1 O3 87.98(9) . . ?
O1 Mn1 O3 93.05(10) . . ?
N2 Mn1 O3 88.41(10) . . ?
N1 Mn1 O3 89.88(10) . . ?
O2 Mn1 N01 94.48(10) . . ?
O1 Mn1 N01 94.56(11) . . ?
N2 Mn1 N01 84.15(11) . . ?
N1 Mn1 N01 88.44(11) . . ?
O3 Mn1 N01 172.22(11) . . ?
C7 N1 C15A 111.3(4) . . ?
C7 N1 C15B 120.3(6) . . ?
C7 N1 Mn1 123.4(3) . . ?
C15A N1 Mn1 124.2(4) . . ?
C15B N1 Mn1 116.0(5) . . ?
C14 N2 C16 113.4(3) . . ?
C14 N2 Mn1 123.4(2) . . ?
C16 N2 Mn1 123.1(3) . . ?
C1 O1 Mn1 131.1(2) . . ?
C8 O2 Mn1 130.9(2) . . ?
Mn1 O3 H3A 124(3) . . ?
Mn1 O3 H3B 114(3) . . ?
H3A O3 H3B 104(4) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C6 122.5(4) . . ?
C2 C1 C6 118.8(4) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 C7 122.7(4) . . ?
C5 C6 C7 117.1(4) . . ?
N1 C7 C6 128.2(4) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
O2 C8 C13 122.6(3) . . ?
O2 C8 C9 118.8(3) . . ?
C13 C8 C9 118.6(3) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 C14 123.6(3) . . ?
C12 C13 C14 116.6(4) . . ?
N2 C14 C13 127.1(4) . . ?
N2 C14 H14 116.4 . . ?
C13 C14 H14 116.4 . . ?
N2 C16 C17B 120.8(5) . . ?
N2 C16 C17A 109.1(4) . . ?
N2 C16 H16A 109.9 . . ?
C17A C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C17B C16 H16B 128.0 . . ?
C17A C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N1 C15A C17A 113.1(5) . . ?
N1 C15A H15A 109.0 . . ?
C17A C15A H15A 109.0 . . ?
N1 C15A H15B 109.0 . . ?
C17A C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
C16 C17A C15A 114.1(5) . . ?
C16 C17A H17A 108.7 . . ?
C15A C17A H17A 108.7 . . ?
C16 C17A H17B 108.7 . . ?
C15A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C17B C15B N1 106.0(8) . . ?
C17B C15B H15C 110.5 . . ?
N1 C15B H15C 110.5 . . ?
C17B C15B H15D 110.5 . . ?
N1 C15B H15D 110.5 . . ?
H15C C15B H15D 108.7 . . ?
C15B C17B C16 110.4(7) . . ?
C15B C17B H17C 109.6 . . ?
C16 C17B H17C 109.6 . . ?
C15B C17B H17D 109.6 . . ?
C16 C17B H17D 109.6 . . ?
H17C C17B H17D 108.1 . . ?
O4 Mn2 O5 89.1(3) . . ?
O4 Mn2 N4 172.8(3) . . ?
O5 Mn2 N4 89.9(3) . . ?
O4 Mn2 N3 88.8(2) . . ?
O5 Mn2 N3 175.2(3) . . ?
N4 Mn2 N3 91.7(3) . . ?
O4 Mn2 N02 96.2(3) . . ?
O5 Mn2 N02 98.7(2) . . ?
N4 Mn2 N02 91.1(2) . . ?
N3 Mn2 N02 85.8(2) . . ?
O4 Mn2 O6 85.5(3) . . ?
O5 Mn2 O6 89.6(2) . . ?
N4 Mn2 O6 87.3(3) . . ?
N3 Mn2 O6 86.0(2) . . ?
N02 Mn2 O6 171.6(2) . . ?
C27 N3 C35 116.8(5) . . ?
C27 N3 Mn2 121.8(5) . . ?
C35 N3 Mn2 121.4(4) . . ?
C34 N4 C36 115.8(6) . . ?
C34 N4 Mn2 122.6(6) . . ?
C36 N4 Mn2 121.6(4) . . ?
C21 O4 Mn2 125.0(5) . . ?
C28 O5 Mn2 121.2(5) . . ?
C38 O6 Mn2 141.0(9) . . ?
O4 C21 C26 124.7(7) . . ?
O4 C21 C22 117.3(7) . . ?
C26 C21 C22 117.9(6) . . ?
C23 C22 C21 119.0(8) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.8(8) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.9(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 123.0(7) . . ?
C21 C26 C27 121.2(7) . . ?
C25 C26 C27 115.8(8) . . ?
N3 C27 C26 126.4(7) . . ?
N3 C27 H27 116.8 . . ?
C26 C27 H27 116.8 . . ?
C33 C28 O5 123.0(7) . . ?
C33 C28 C29 122.8(8) . . ?
O5 C28 C29 114.1(7) . . ?
C28 C29 C30 114.3(8) . . ?
C28 C29 H29 122.8 . . ?
C30 C29 H29 122.8 . . ?
C31 C30 C29 120.0(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 125.7(12) . . ?
C32 C31 H31 117.2 . . ?
C30 C31 H31 117.2 . . ?
C31 C32 C33 119.8(13) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C34 126.0(9) . . ?
C28 C33 C32 117.2(10) . . ?
C34 C33 C32 116.4(9) . . ?
N4 C34 C33 122.1(9) . . ?
N4 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N3 C35 C37 113.0(6) . . ?
N3 C35 H35A 109.0 . . ?
C37 C35 H35A 109.0 . . ?
N3 C35 H35B 109.0 . . ?
C37 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 N4 111.4(7) . . ?
C37 C36 H36A 109.3 . . ?
N4 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
N4 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C35 117.5(8) . . ?
C36 C37 H37A 107.9 . . ?
C35 C37 H37A 107.9 . . ?
C36 C37 H37B 107.9 . . ?
C35 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4A Mn2A O3A 86.6(4) . . ?
O4A Mn2A N4A 90.8(5) . . ?
O3A Mn2A N4A 174.5(6) . . ?
O4A Mn2A N3A 169.4(6) . . ?
O3A Mn2A N3A 88.1(5) . . ?
N4A Mn2A N3A 93.7(5) . . ?
O4A Mn2A N02 95.2(4) . . ?
O3A Mn2A N02 92.9(4) . . ?
N4A Mn2A N02 92.1(4) . . ?
N3A Mn2A N02 94.2(4) . . ?
O4A Mn2A O6A 87.3(5) . . ?
O3A Mn2A O6A 91.8(5) . . ?
N4A Mn2A O6A 83.3(5) . . ?
N3A Mn2A O6A 83.7(5) . . ?
N02 Mn2A O6A 174.8(3) . . ?
C47 N3A C55 116.5(12) . . ?
C47 N3A Mn2A 121.9(11) . . ?
C55 N3A Mn2A 121.5(10) . . ?
C54 N4A C56 116.6(10) . . ?
C54 N4A Mn2A 125.0(9) . . ?
C56 N4A Mn2A 117.7(8) . . ?
C41 O3A Mn2A 131.1(8) . . ?
C48 O4A Mn2A 123.6(8) . . ?
O3A C41 C46 123.4(11) . . ?
O3A C41 C42 118.9(10) . . ?
C46 C41 C42 117.6(10) . . ?
C43 C42 C41 121.3(11) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 121.1(12) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 117.8(12) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C44 C45 C46 120.9(13) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 121.4(12) . . ?
C41 C46 C47 122.1(13) . . ?
C45 C46 C47 116.5(13) . . ?
N3A C47 C46 125.6(16) . . ?
N3A C47 H47 117.2 . . ?
C46 C47 H47 117.2 . . ?
C53 C48 C49 124.2(12) . . ?
C53 C48 O4A 125.3(11) . . ?
C49 C48 O4A 109.8(11) . . ?
C48 C49 C50 113.0(12) . . ?
C48 C49 H49 123.5 . . ?
C50 C49 H49 123.5 . . ?
C51 C50 C49 120.0(13) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 123.3(14) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C51 C52 C53 122.2(13) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C48 C53 C54 122.4(12) . . ?
C48 C53 C52 116.8(12) . . ?
C54 C53 C52 120.2(11) . . ?
N4A C54 C53 125.1(11) . . ?
N4A C54 H54 117.5 . . ?
C53 C54 H54 117.5 . . ?
N3A C55 C57 109.0(12) . . ?
N3A C55 H55A 109.9 . . ?
C57 C55 H55A 109.9 . . ?
N3A C55 H55B 109.9 . . ?
C57 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 N4A 116.2(14) . . ?
C57 C56 H56A 108.2 . . ?
N4A C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
N4A C56 H56B 108.2 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C55 111.8(14) . . ?
C56 C57 H57A 109.3 . . ?
C55 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C55 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
_database_code_depnum_ccdc_archive 'CCDC 986574'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H100 Fe Mn6 N18 O14, 2(C4 N3), 4(H2 O)'
_chemical_formula_sum            'C116 H108 Fe Mn6 N24 O18'
_chemical_formula_weight         2511.75

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.392(4)
_cell_length_b                   17.417(6)
_cell_length_c                   24.344(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.555(7)
_cell_angle_gamma                90.00
_cell_volume                     5542(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    507
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51647
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         29.00
_reflns_number_total             14691
_reflns_number_gt                8360
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0540P)²+0.1382P] where P=(Fo²+2Fc²)/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         14691
_refine_ls_number_parameters     754
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.037
_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 0.5000 0.5000 0.0000 0.01544(14) Uani 1 2 d S . .
Mn1 Mn 0.60656(4) 0.29736(3) 0.15806(2) 0.01739(11) Uani 1 1 d . . .
O1 O 0.75059(16) 0.29823(12) 0.17709(9) 0.0207(5) Uani 1 1 d . . .
O1W O 0.61249(18) 0.21830(13) 0.23439(9) 0.0253(5) Uani 1 1 d . . .
H1WB H 0.5561 0.2113 0.2482 0.030 Uiso 1 1 d R . .
H1WA H 0.6688 0.2127 0.2619 0.030 Uiso 1 1 d R . .
N1F N 0.5841(2) 0.37304(16) 0.08494(12) 0.0211(6) Uani 1 1 d . . .
N1 N 0.6044(2) 0.39146(15) 0.20786(12) 0.0224(6) Uani 1 1 d . . .
C1 C 0.8161(3) 0.33399(18) 0.21708(14) 0.0207(7) Uani 1 1 d . . .
O2 O 0.61906(16) 0.20805(12) 0.11528(9) 0.0198(5) Uani 1 1 d . . .
N2 N 0.4525(2) 0.28348(16) 0.14253(12) 0.0219(6) Uani 1 1 d . . .
C2 C 0.9214(3) 0.3208(2) 0.22205(15) 0.0256(8) Uani 1 1 d . . .
H2A H 0.9434 0.2866 0.1967 0.031 Uiso 1 1 calc R . .
C3 C 0.9928(3) 0.3567(2) 0.26307(17) 0.0365(9) Uani 1 1 d . . .
H3A H 1.0635 0.3468 0.2658 0.044 Uiso 1 1 calc R . .
C4 C 0.9631(3) 0.4074(3) 0.30074(17) 0.0421(11) Uani 1 1 d . . .
H4A H 1.0130 0.4311 0.3295 0.050 Uiso 1 1 calc R . .
C5 C 0.8618(3) 0.4229(2) 0.29599(16) 0.0348(9) Uani 1 1 d . . .
H5A H 0.8416 0.4584 0.3211 0.042 Uiso 1 1 calc R . .
C6 C 0.7863(3) 0.38706(19) 0.25432(14) 0.0231(7) Uani 1 1 d . . .
C7 C 0.6826(3) 0.41462(19) 0.24545(14) 0.0250(8) Uani 1 1 d . . .
H7A H 0.6701 0.4543 0.2699 0.030 Uiso 1 1 calc R . .
C8 C 0.5119(3) 0.4410(2) 0.20060(17) 0.0313(9) Uani 1 1 d . . .
H8A H 0.5045 0.4703 0.1651 0.038 Uiso 1 1 calc R . .
H8B H 0.5213 0.4784 0.2320 0.038 Uiso 1 1 calc R . .
C9 C 0.4156(3) 0.3958(2) 0.19915(17) 0.0356(9) Uani 1 1 d . . .
H9A H 0.3598 0.4317 0.2023 0.043 Uiso 1 1 calc R . .
H9B H 0.4265 0.3610 0.2320 0.043 Uiso 1 1 calc R . .
C10 C 0.3830(3) 0.3488(2) 0.14571(16) 0.0295(8) Uani 1 1 d . . .
H10A H 0.3131 0.3288 0.1437 0.035 Uiso 1 1 calc R . .
H10B H 0.3806 0.3827 0.1128 0.035 Uiso 1 1 calc R . .
C11 C 0.4089(3) 0.21880(19) 0.12761(14) 0.0240(8) Uani 1 1 d . . .
H11A H 0.3376 0.2162 0.1264 0.029 Uiso 1 1 calc R . .
C12 C 0.5578(3) 0.14818(18) 0.10516(13) 0.0210(7) Uani 1 1 d . . .
C13 C 0.5919(3) 0.08075(19) 0.08302(14) 0.0264(8) Uani 1 1 d . . .
H13A H 0.6596 0.0783 0.0770 0.032 Uiso 1 1 calc R . .
C14 C 0.5281(3) 0.0184(2) 0.06999(15) 0.0313(9) Uani 1 1 d . . .
H14A H 0.5531 -0.0267 0.0556 0.038 Uiso 1 1 calc R . .
C15 C 0.4283(3) 0.0195(2) 0.07729(15) 0.0322(9) Uani 1 1 d . . .
H15A H 0.3855 -0.0242 0.0681 0.039 Uiso 1 1 calc R . .
C16 C 0.3921(3) 0.0846(2) 0.09792(15) 0.0284(8) Uani 1 1 d . . .
H16A H 0.3235 0.0859 0.1025 0.034 Uiso 1 1 calc R . .
C17 C 0.4557(3) 0.14995(19) 0.11250(14) 0.0237(7) Uani 1 1 d . . .
C1F C 0.5513(2) 0.41967(18) 0.05205(13) 0.0169(7) Uani 1 1 d . . .
Mn3 Mn 0.61190(4) 0.71540(3) 0.13964(2) 0.02110(12) Uani 1 1 d . B .
O1A O 0.12332(17) 0.60370(13) 0.03432(9) 0.0216(5) Uani 1 1 d . . .
N2F N 0.2879(2) 0.48868(15) 0.02940(12) 0.0217(6) Uani 1 1 d . . .
N1A N 0.16420(19) 0.56511(15) -0.06998(11) 0.0190(6) Uani 1 1 d . . .
C1A C 0.1272(2) 0.6761(2) 0.01718(15) 0.0231(7) Uani 1 1 d . . .
Mn2 Mn 0.12726(4) 0.51061(3) -0.00515(2) 0.01962(12) Uani 1 1 d . . .
O2A O 0.07137(17) 0.46107(13) 0.05091(10) 0.0226(5) Uani 1 1 d . . .
N2A N 0.1018(2) 0.41381(17) -0.05214(12) 0.0253(7) Uani 1 1 d . . .
C2A C 0.1126(3) 0.7358(2) 0.05357(16) 0.0303(9) Uani 1 1 d . . .
H2AA H 0.1030 0.7242 0.0902 0.036 Uiso 1 1 calc R . .
C3A C 0.1121(3) 0.8112(2) 0.03620(17) 0.0343(9) Uani 1 1 d . . .
H3AA H 0.0995 0.8508 0.0606 0.041 Uiso 1 1 calc R . .
C4A C 0.1296(3) 0.8305(2) -0.01625(17) 0.0339(9) Uani 1 1 d . . .
H4AA H 0.1291 0.8827 -0.0275 0.041 Uiso 1 1 calc R . .
C5A C 0.1478(3) 0.7732(2) -0.05162(16) 0.0282(8) Uani 1 1 d . . .
H5AA H 0.1616 0.7862 -0.0871 0.034 Uiso 1 1 calc R . .
C6A C 0.1462(2) 0.69583(19) -0.03595(14) 0.0211(7) Uani 1 1 d . . .
C7A C 0.1701(2) 0.63909(19) -0.07419(14) 0.0205(7) Uani 1 1 d . . .
H7AA H 0.1928 0.6580 -0.1060 0.025 Uiso 1 1 calc R . .
C8A C 0.2033(3) 0.51711(19) -0.11037(15) 0.0249(8) Uani 1 1 d . . .
H8AA H 0.2597 0.4847 -0.0895 0.030 Uiso 1 1 calc R . .
H8AB H 0.2319 0.5509 -0.1358 0.030 Uiso 1 1 calc R . .
C9A C 0.1224(3) 0.4656(2) -0.14556(16) 0.0339(9) Uani 1 1 d . . .
H9AA H 0.0748 0.4981 -0.1727 0.041 Uiso 1 1 calc R . .
H9AB H 0.1565 0.4303 -0.1676 0.041 Uiso 1 1 calc R . .
C10A C 0.0621(3) 0.4194(3) -0.11401(16) 0.0461(12) Uani 1 1 d . . .
H10C H 0.0564 0.3667 -0.1297 0.055 Uiso 1 1 calc R . .
H10H H -0.0078 0.4410 -0.1208 0.055 Uiso 1 1 calc R . .
C11A C 0.1076(3) 0.3471(2) -0.02845(16) 0.0273(8) Uani 1 1 d . . .
H11B H 0.1050 0.3038 -0.0525 0.033 Uiso 1 1 calc R . .
C12A C 0.0970(2) 0.38911(19) 0.06842(14) 0.0220(7) Uani 1 1 d . . .
C13A C 0.0971(3) 0.3684(2) 0.12370(15) 0.0254(8) Uani 1 1 d . . .
H13B H 0.0853 0.4065 0.1495 0.031 Uiso 1 1 calc R . .
C14A C 0.1142(3) 0.2926(2) 0.14157(16) 0.0298(8) Uani 1 1 d . . .
H14B H 0.1148 0.2795 0.1795 0.036 Uiso 1 1 calc R . .
C15A C 0.1304(3) 0.2358(2) 0.10398(17) 0.0324(9) Uani 1 1 d . . .
H15B H 0.1405 0.1840 0.1161 0.039 Uiso 1 1 calc R . .
C2F C 0.3704(2) 0.49440(17) 0.02126(13) 0.0184(7) Uani 1 1 d . . .
C16A C 0.1316(3) 0.2552(2) 0.04930(17) 0.0296(9) Uani 1 1 d . . .
H16B H 0.1420 0.2163 0.0237 0.036 Uiso 1 1 calc R . .
C17A C 0.1178(2) 0.33153(19) 0.03083(15) 0.0231(7) Uani 1 1 d . . .
O2B O 0.66194(17) 0.67469(13) 0.21159(10) 0.0243(5) Uani 1 1 d . . .
N3F N 0.5938(2) 0.61577(15) 0.09155(12) 0.0228(6) Uani 1 1 d . . .
N1B N 0.5725(2) 0.77947(16) 0.06857(12) 0.0237(6) Uani 1 1 d . B .
C7B C 0.6328(3) 0.82537(19) 0.04967(14) 0.0242(8) Uani 1 1 d . . .
H7BA H 0.6045 0.8505 0.0152 0.029 Uiso 1 1 calc R . .
O1B O 0.74902(18) 0.74835(13) 0.14752(10) 0.0281(6) Uani 1 1 d . . .
C3F C 0.5546(2) 0.57228(18) 0.05733(14) 0.0187(7) Uani 1 1 d . . .
C6B C 0.7378(3) 0.84306(19) 0.07461(14) 0.0223(7) Uani 1 1 d . . .
C15B C 0.5203(3) 0.5804(2) 0.33173(16) 0.0324(9) Uani 1 1 d . . .
H15C H 0.4894 0.5583 0.3596 0.039 Uiso 1 1 calc R . .
C12B C 0.6145(3) 0.64500(18) 0.24926(14) 0.0217(7) Uani 1 1 d . . .
C4B C 0.8883(3) 0.9188(2) 0.07094(16) 0.0286(8) Uani 1 1 d . . .
H4BA H 0.9218 0.9570 0.0536 0.034 Uiso 1 1 calc R . .
C13B C 0.6741(3) 0.61454(18) 0.29937(14) 0.0241(8) Uani 1 1 d . . .
H13C H 0.7467 0.6158 0.3058 0.029 Uiso 1 1 calc R . .
C17B C 0.5068(3) 0.64301(19) 0.24149(15) 0.0249(8) Uani 1 1 d . . .
C14B C 0.6273(3) 0.5830(2) 0.33898(15) 0.0291(8) Uani 1 1 d . . .
H14C H 0.6686 0.5621 0.3724 0.035 Uiso 1 1 calc R . .
C1B C 0.7912(3) 0.80379(19) 0.12303(14) 0.0245(8) Uani 1 1 d . . .
C2B C 0.8937(3) 0.8244(2) 0.14454(15) 0.0271(8) Uani 1 1 d . . .
H2BA H 0.9316 0.7990 0.1770 0.033 Uiso 1 1 calc R . .
C8B C 0.4688(3) 0.7693(2) 0.03070(16) 0.0367(10) Uani 1 1 d D . .
H8BC H 0.4644 0.7193 0.0138 0.044 Uiso 0.50 1 d PR A 1
H8BD H 0.4590 0.8070 0.0013 0.044 Uiso 0.50 1 d PR A 1
H8BA H 0.4783 0.7405 -0.0014 0.044 Uiso 0.50 1 d PR A 2
H8BB H 0.4439 0.8191 0.0174 0.044 Uiso 0.50 1 d PR A 2
C3B C 0.9398(3) 0.8806(2) 0.11941(15) 0.0283(8) Uani 1 1 d . . .
H3BA H 1.0087 0.8941 0.1354 0.034 Uiso 1 1 calc R . .
C16B C 0.4619(3) 0.6107(2) 0.28340(16) 0.0312(9) Uani 1 1 d . . .
H16C H 0.3894 0.6100 0.2780 0.037 Uiso 1 1 calc R . .
C5B C 0.7878(3) 0.8996(2) 0.04909(15) 0.0273(8) Uani 1 1 d . . .
H5BA H 0.7516 0.9249 0.0162 0.033 Uiso 1 1 calc R . .
N3S N 0.1548(3) 0.0022(2) 0.08286(18) 0.0464(9) Uani 1 1 d . . .
O2W O 0.4331(2) 0.18626(16) 0.26998(12) 0.0450(7) Uani 1 1 d . . .
H2WA H 0.3865 0.2173 0.2801 0.054 Uiso 1 1 d R . .
H2WB H 0.4174 0.1401 0.2538 0.054 Uiso 1 1 d R . .
N2S N 0.2135(3) -0.2003(2) 0.19898(16) 0.0465(9) Uani 1 1 d . . .
C3S C 0.1925(3) -0.0256(2) 0.1257(2) 0.0378(10) Uani 1 1 d . . .
C4S C 0.2381(3) -0.0584(2) 0.17806(18) 0.0378(10) Uani 1 1 d . . .
N1S N 0.3426(3) 0.0303(3) 0.25467(19) 0.0686(13) Uani 1 1 d . . .
C2S C 0.2248(3) -0.1365(3) 0.18914(18) 0.0384(10) Uani 1 1 d . . .
C1S C 0.2957(3) -0.0102(3) 0.2206(2) 0.0486(12) Uani 1 1 d . . .
N2B N 0.4658(2) 0.7049(2) 0.14961(13) 0.0437(9) Uani 1 1 d . . .
C11B C 0.4407(3) 0.6736(3) 0.19212(16) 0.0394(10) Uani 1 1 d . B .
H11C H 0.3694 0.6703 0.1908 0.047 Uiso 1 1 calc R . .
C9B C 0.3844(4) 0.7769(3) 0.0648(2) 0.0336(13) Uani 0.684(5) 1 d PD B 1
H9BA H 0.3994 0.8225 0.0894 0.040 Uiso 0.684(5) 1 calc PR B 1
H9BB H 0.3182 0.7860 0.0382 0.040 Uiso 0.684(5) 1 calc PR B 1
C10B C 0.3734(4) 0.7083(3) 0.1006(2) 0.0292(11) Uani 0.684(5) 1 d PD B 1
H10D H 0.3692 0.6607 0.0779 0.035 Uiso 0.684(5) 1 calc PR B 1
H10E H 0.3099 0.7128 0.1149 0.035 Uiso 0.684(5) 1 calc PR B 1
C9" C 0.3851(7) 0.7268(6) 0.0530(4) 0.0336(13) Uani 0.316(5) 1 d PD B 2
H9"A H 0.3167 0.7348 0.0284 0.040 Uiso 0.316(5) 1 calc PR B 2
H9"B H 0.3994 0.6711 0.0572 0.040 Uiso 0.316(5) 1 calc PR B 2
C10" C 0.3943(9) 0.7654(7) 0.1092(4) 0.0292(11) Uani 0.316(5) 1 d PD B 2
H10F H 0.3269 0.7711 0.1192 0.035 Uiso 0.316(5) 1 calc PR B 2
H10G H 0.4274 0.8164 0.1101 0.035 Uiso 0.316(5) 1 calc PR B 2
O3W O 0.2337(6) 0.5869(4) 0.1520(3) 0.0815(18) Uiso 0.50 1 d PD C 1
O3W' O 0.2728(6) 0.5542(4) 0.1497(3) 0.0815(18) Uiso 0.50 1 d PD D 2
H3WB H 0.2210 0.5551 0.1822 0.122 Uiso 1 1 d RD . .
H3WA H 0.2096 0.5795 0.1118 0.122 Uiso 1 1 d RD . .


_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 C3F 1.904(3) . ?
Fe1 C3F 1.904(3) 3_665 ?
Fe1 C1F 1.912(3) . ?
Fe1 C1F 1.912(3) 3_665 ?
Fe1 C2F 1.918(3) 3_665 ?
Fe1 C2F 1.918(3) . ?
Mn1 O1 1.883(2) . ?
Mn1 O2 1.900(2) . ?
Mn1 N2 2.029(3) . ?
Mn1 N1 2.043(3) . ?
Mn1 N1F 2.183(3) . ?
Mn1 O1W 2.300(2) . ?
O1 C1 1.317(4) . ?
O1W H1WB 0.8995 . ?
O1W H1WA 0.8987 . ?
N1F C1F 1.158(4) . ?
N1 C7 1.296(4) . ?
N1 C8 1.488(4) . ?
C1 C2 1.408(5) . ?
C1 C6 1.411(5) . ?
O2 C12 1.317(4) . ?
N2 C11 1.284(4) . ?
N2 C10 1.483(4) . ?
C2 C3 1.374(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.364(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.412(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.440(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.505(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C17 1.437(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.409(5) . ?
C12 C17 1.417(5) . ?
C13 C14 1.376(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.420(5) . ?
C16 H16A 0.9500 . ?
Mn3 O2B 1.873(2) . ?
Mn3 O1B 1.893(2) . ?
Mn3 N1B 2.030(3) . ?
Mn3 N2B 2.031(3) . ?
Mn3 N3F 2.078(3) . ?
O1A C1A 1.332(4) . ?
O1A Mn2 1.891(2) . ?
N2F C2F 1.169(4) . ?
N2F Mn2 2.167(3) . ?
N1A C7A 1.296(4) . ?
N1A C8A 1.471(4) . ?
N1A Mn2 1.994(3) . ?
C1A C2A 1.407(5) . ?
C1A C6A 1.414(5) . ?
Mn2 O2A 1.900(2) . ?
Mn2 N2A 2.024(3) . ?
O2A C12A 1.344(4) . ?
N2A C11A 1.291(5) . ?
N2A C10A 1.487(5) . ?
C2A C3A 1.379(5) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.389(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.374(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.402(5) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.441(5) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.520(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.469(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10H 0.9900 . ?
C11A C17A 1.446(5) . ?
C11A H11B 0.9500 . ?
C12A C13A 1.393(5) . ?
C12A C17A 1.426(5) . ?
C13A C14A 1.394(5) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.396(5) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.377(5) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.403(5) . ?
C16A H16B 0.9500 . ?
O2B C12B 1.329(4) . ?
N3F C3F 1.163(4) . ?
N1B C7B 1.291(4) . ?
N1B C8B 1.501(4) . ?
C7B C6B 1.438(5) . ?
C7B H7BA 0.9500 . ?
O1B C1B 1.324(4) . ?
C6B C5B 1.410(5) . ?
C6B C1B 1.415(5) . ?
C15B C16B 1.370(5) . ?
C15B C14B 1.405(5) . ?
C15B H15C 0.9500 . ?
C12B C13B 1.408(5) . ?
C12B C17B 1.414(5) . ?
C4B C5B 1.376(5) . ?
C4B C3B 1.399(5) . ?
C4B H4BA 0.9500 . ?
C13B C14B 1.374(5) . ?
C13B H13C 0.9500 . ?
C17B C16B 1.409(5) . ?
C17B C11B 1.432(5) . ?
C14B H14C 0.9500 . ?
C1B C2B 1.405(5) . ?
C2B C3B 1.370(5) . ?
C2B H2BA 0.9500 . ?
C8B C9" 1.536(6) . ?
C8B C9B 1.545(6) . ?
C8B H8BC 0.9600 . ?
C8B H8BD 0.9600 . ?
C8B H8BA 0.9599 . ?
C8B H8BB 0.9600 . ?
C3B H3BA 0.9500 . ?
C16B H16C 0.9500 . ?
C5B H5BA 0.9500 . ?
N3S C3S 1.161(5) . ?
O2W H2WA 0.8993 . ?
O2W H2WB 0.8989 . ?
N2S C2S 1.155(5) . ?
C3S C4S 1.410(6) . ?
C4S C2S 1.405(6) . ?
C4S C1S 1.424(6) . ?
N1S C1S 1.163(6) . ?
N2B C11B 1.277(5) . ?
N2B C10B 1.522(6) . ?
N2B C10" 1.609(12) . ?
C11B H11C 0.9500 . ?
C9B C10B 1.505(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10D 0.9900 . ?
C10B H10E 0.9900 . ?
C9" C10" 1.505(6) . ?
C9" H9"A 0.9900 . ?
C9" H9"B 0.9900 . ?
C10" H10F 0.9900 . ?
C10" H10G 0.9900 . ?
O3W H3WB 0.9647 . ?
O3W H3WA 0.9693 . ?
O3W' H3WB 1.1601 . ?
O3W' H3WA 1.1923 . ?

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
C3F Fe1 C3F 180.0 . 3_665 ?
C3F Fe1 C1F 88.43(13) . . ?
C3F Fe1 C1F 91.57(13) 3_665 . ?
C3F Fe1 C1F 91.57(13) . 3_665 ?
C3F Fe1 C1F 88.43(13) 3_665 3_665 ?
C1F Fe1 C1F 180.00(18) . 3_665 ?
C3F Fe1 C2F 86.47(13) . 3_665 ?
C3F Fe1 C2F 93.53(13) 3_665 3_665 ?
C1F Fe1 C2F 90.00(13) . 3_665 ?
C1F Fe1 C2F 90.00(13) 3_665 3_665 ?
C3F Fe1 C2F 93.53(13) . . ?
C3F Fe1 C2F 86.47(13) 3_665 . ?
C1F Fe1 C2F 90.00(13) . . ?
C1F Fe1 C2F 90.00(13) 3_665 . ?
C2F Fe1 C2F 180.0 3_665 . ?
O1 Mn1 O2 86.20(9) . . ?
O1 Mn1 N2 172.80(10) . . ?
O2 Mn1 N2 90.43(10) . . ?
O1 Mn1 N1 89.64(10) . . ?
O2 Mn1 N1 175.45(11) . . ?
N2 Mn1 N1 93.50(11) . . ?
O1 Mn1 N1F 98.50(10) . . ?
O2 Mn1 N1F 93.46(10) . . ?
N2 Mn1 N1F 88.03(10) . . ?
N1 Mn1 N1F 88.99(11) . . ?
O1 Mn1 O1W 87.27(9) . . ?
O2 Mn1 O1W 87.76(9) . . ?
N2 Mn1 O1W 86.24(10) . . ?
N1 Mn1 O1W 90.19(10) . . ?
N1F Mn1 O1W 174.16(9) . . ?
C1 O1 Mn1 131.9(2) . . ?
Mn1 O1W H1WB 120.0 . . ?
Mn1 O1W H1WA 123.0 . . ?
H1WB O1W H1WA 110.0 . . ?
C1F N1F Mn1 162.2(3) . . ?
C7 N1 C8 115.3(3) . . ?
C7 N1 Mn1 123.7(2) . . ?
C8 N1 Mn1 120.9(2) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 118.0(3) . . ?
C12 O2 Mn1 128.7(2) . . ?
C11 N2 C10 115.8(3) . . ?
C11 N2 Mn1 122.6(2) . . ?
C10 N2 Mn1 121.5(2) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 118.4(3) . . ?
C1 C6 C7 121.3(3) . . ?
N1 C7 C6 127.4(3) . . ?
N1 C7 H7A 116.3 . . ?
C6 C7 H7A 116.3 . . ?
N1 C8 C9 112.7(3) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 112.8(3) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C9 113.1(3) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C17 127.4(3) . . ?
N2 C11 H11A 116.3 . . ?
C17 C11 H11A 116.3 . . ?
O2 C12 C13 119.4(3) . . ?
O2 C12 C17 122.6(3) . . ?
C13 C12 C17 117.9(3) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C12 C17 C16 119.6(3) . . ?
C12 C17 C11 122.4(3) . . ?
C16 C17 C11 117.5(3) . . ?
N1F C1F Fe1 177.5(3) . . ?
O2B Mn3 O1B 83.00(10) . . ?
O2B Mn3 N1B 168.21(11) . . ?
O1B Mn3 N1B 89.22(11) . . ?
O2B Mn3 N2B 90.70(12) . . ?
O1B Mn3 N2B 162.42(13) . . ?
N1B Mn3 N2B 94.17(12) . . ?
O2B Mn3 N3F 100.66(11) . . ?
O1B Mn3 N3F 107.59(11) . . ?
N1B Mn3 N3F 90.11(11) . . ?
N2B Mn3 N3F 89.67(13) . . ?
C1A O1A Mn2 130.2(2) . . ?
C2F N2F Mn2 144.6(3) . . ?
C7A N1A C8A 118.4(3) . . ?
C7A N1A Mn2 124.5(2) . . ?
C8A N1A Mn2 116.4(2) . . ?
O1A C1A C2A 118.8(3) . . ?
O1A C1A C6A 122.9(3) . . ?
C2A C1A C6A 118.2(3) . . ?
O1A Mn2 O2A 88.03(10) . . ?
O1A Mn2 N1A 91.90(11) . . ?
O2A Mn2 N1A 171.40(10) . . ?
O1A Mn2 N2A 168.88(11) . . ?
O2A Mn2 N2A 89.05(11) . . ?
N1A Mn2 N2A 89.40(12) . . ?
O1A Mn2 N2F 95.10(10) . . ?
O2A Mn2 N2F 98.85(10) . . ?
N1A Mn2 N2F 89.72(11) . . ?
N2A Mn2 N2F 95.94(11) . . ?
C12A O2A Mn2 122.6(2) . . ?
C11A N2A C10A 119.0(3) . . ?
C11A N2A Mn2 120.7(2) . . ?
C10A N2A Mn2 119.8(3) . . ?
C3A C2A C1A 120.2(4) . . ?
C3A C2A H2AA 119.9 . . ?
C1A C2A H2AA 119.9 . . ?
C2A C3A C4A 121.4(4) . . ?
C2A C3A H3AA 119.3 . . ?
C4A C3A H3AA 119.3 . . ?
C5A C4A C3A 119.3(4) . . ?
C5A C4A H4AA 120.4 . . ?
C3A C4A H4AA 120.4 . . ?
C4A C5A C6A 120.8(4) . . ?
C4A C5A H5AA 119.6 . . ?
C6A C5A H5AA 119.6 . . ?
C5A C6A C1A 120.0(3) . . ?
C5A C6A C7A 117.7(3) . . ?
C1A C6A C7A 122.3(3) . . ?
N1A C7A C6A 127.2(3) . . ?
N1A C7A H7AA 116.4 . . ?
C6A C7A H7AA 116.4 . . ?
N1A C8A C9A 113.5(3) . . ?
N1A C8A H8AA 108.9 . . ?
C9A C8A H8AA 108.9 . . ?
N1A C8A H8AB 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
H8AA C8A H8AB 107.7 . . ?
C10A C9A C8A 115.7(3) . . ?
C10A C9A H9AA 108.3 . . ?
C8A C9A H9AA 108.3 . . ?
C10A C9A H9AB 108.3 . . ?
C8A C9A H9AB 108.3 . . ?
H9AA C9A H9AB 107.4 . . ?
C9A C10A N2A 116.7(3) . . ?
C9A C10A H10C 108.1 . . ?
N2A C10A H10C 108.1 . . ?
C9A C10A H10H 108.1 . . ?
N2A C10A H10H 108.1 . . ?
H10C C10A H10H 107.3 . . ?
N2A C11A C17A 126.7(3) . . ?
N2A C11A H11B 116.6 . . ?
C17A C11A H11B 116.6 . . ?
O2A C12A C13A 119.6(3) . . ?
O2A C12A C17A 121.6(3) . . ?
C13A C12A C17A 118.6(3) . . ?
C14A C13A C12A 120.8(3) . . ?
C14A C13A H13B 119.6 . . ?
C12A C13A H13B 119.6 . . ?
C13A C14A C15A 120.3(4) . . ?
C13A C14A H14B 119.8 . . ?
C15A C14A H14B 119.8 . . ?
C16A C15A C14A 119.7(3) . . ?
C16A C15A H15B 120.1 . . ?
C14A C15A H15B 120.1 . . ?
N2F C2F Fe1 173.9(3) . . ?
C15A C16A C17A 120.9(4) . . ?
C15A C16A H16B 119.5 . . ?
C17A C16A H16B 119.5 . . ?
C16A C17A C12A 119.4(3) . . ?
C16A C17A C11A 118.4(3) . . ?
C12A C17A C11A 121.3(3) . . ?
C12B O2B Mn3 131.7(2) . . ?
C3F N3F Mn3 157.9(3) . . ?
C7B N1B C8B 115.0(3) . . ?
C7B N1B Mn3 125.3(2) . . ?
C8B N1B Mn3 119.5(2) . . ?
N1B C7B C6B 127.8(3) . . ?
N1B C7B H7BA 116.1 . . ?
C6B C7B H7BA 116.1 . . ?
C1B O1B Mn3 132.4(2) . . ?
N3F C3F Fe1 175.8(3) . . ?
C5B C6B C1B 120.2(3) . . ?
C5B C6B C7B 118.6(3) . . ?
C1B C6B C7B 121.3(3) . . ?
C16B C15B C14B 118.2(4) . . ?
C16B C15B H15C 120.9 . . ?
C14B C15B H15C 120.9 . . ?
O2B C12B C13B 118.6(3) . . ?
O2B C12B C17B 123.0(3) . . ?
C13B C12B C17B 118.4(3) . . ?
C5B C4B C3B 118.1(3) . . ?
C5B C4B H4BA 120.9 . . ?
C3B C4B H4BA 120.9 . . ?
C14B C13B C12B 120.0(3) . . ?
C14B C13B H13C 120.0 . . ?
C12B C13B H13C 120.0 . . ?
C16B C17B C12B 119.8(3) . . ?
C16B C17B C11B 118.2(3) . . ?
C12B C17B C11B 122.0(3) . . ?
C13B C14B C15B 122.2(3) . . ?
C13B C14B H14C 118.9 . . ?
C15B C14B H14C 118.9 . . ?
O1B C1B C2B 119.8(3) . . ?
O1B C1B C6B 122.7(3) . . ?
C2B C1B C6B 117.6(3) . . ?
C3B C2B C1B 120.9(3) . . ?
C3B C2B H2BA 119.5 . . ?
C1B C2B H2BA 119.5 . . ?
N1B C8B C9" 119.2(5) . . ?
N1B C8B C9B 110.3(3) . . ?
N1B C8B H8BC 109.5 . . ?
C9" C8B H8BC 74.6 . . ?
C9B C8B H8BC 108.9 . . ?
N1B C8B H8BD 109.6 . . ?
C9" C8B H8BD 127.0 . . ?
C9B C8B H8BD 110.2 . . ?
H8BC C8B H8BD 108.3 . . ?
N1B C8B H8BA 107.0 . . ?
C9" C8B H8BA 105.8 . . ?
C9B C8B H8BA 136.3 . . ?
H8BD C8B H8BA 76.8 . . ?
N1B C8B H8BB 107.9 . . ?
C9" C8B H8BB 109.2 . . ?
C9B C8B H8BB 82.2 . . ?
H8BC C8B H8BB 133.6 . . ?
H8BA C8B H8BB 107.1 . . ?
C2B C3B C4B 122.0(3) . . ?
C2B C3B H3BA 119.0 . . ?
C4B C3B H3BA 119.0 . . ?
C15B C16B C17B 121.4(3) . . ?
C15B C16B H16C 119.3 . . ?
C17B C16B H16C 119.3 . . ?
C4B C5B C6B 121.2(3) . . ?
C4B C5B H5BA 119.4 . . ?
C6B C5B H5BA 119.4 . . ?
H2WA O2W H2WB 123.1 . . ?
N3S C3S C4S 179.2(5) . . ?
C2S C4S C3S 121.2(4) . . ?
C2S C4S C1S 120.2(4) . . ?
C3S C4S C1S 118.6(4) . . ?
N2S C2S C4S 179.0(5) . . ?
N1S C1S C4S 178.7(6) . . ?
C11B N2B C10B 109.8(4) . . ?
C11B N2B C10" 123.2(5) . . ?
C11B N2B Mn3 124.4(3) . . ?
C10B N2B Mn3 122.9(3) . . ?
C10" N2B Mn3 109.2(5) . . ?
N2B C11B C17B 128.0(4) . . ?
N2B C11B H11C 116.0 . . ?
C17B C11B H11C 116.0 . . ?
C10B C9B C8B 114.7(4) . . ?
C10B C9B H9BA 108.6 . . ?
C8B C9B H9BA 108.6 . . ?
C10B C9B H9BB 108.6 . . ?
C8B C9B H9BB 108.6 . . ?
H9BA C9B H9BB 107.6 . . ?
C9B C10B N2B 108.6(4) . . ?
C9B C10B H10D 110.0 . . ?
N2B C10B H10D 110.0 . . ?
C9B C10B H10E 110.0 . . ?
N2B C10B H10E 110.0 . . ?
H10D C10B H10E 108.3 . . ?
C10" C9" C8B 100.6(7) . . ?
C10" C9" H8BC 130.8 . . ?
C10" C9" H9"A 111.6 . . ?
C8B C9" H9"A 111.6 . . ?
H8BC C9" H9"A 107.5 . . ?
C10" C9" H9"B 111.6 . . ?
C8B C9" H9"B 111.6 . . ?
H8BC C9" H9"B 80.8 . . ?
H9"A C9" H9"B 109.4 . . ?
C9" C10" N2B 100.6(8) . . ?
C9" C10" H10F 111.7 . . ?
N2B C10" H10F 111.7 . . ?
C9" C10" H10G 111.7 . . ?
N2B C10" H10G 111.7 . . ?
H10F C10" H10G 109.4 . . ?
H3WB O3W H3WA 128.0 . . ?
H3WB O3W' H3WA 95.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 O1 C1 -163.7(3) . . . . ?
N2 Mn1 O1 C1 -101.5(9) . . . . ?
N1 Mn1 O1 C1 14.4(3) . . . . ?
N1F Mn1 O1 C1 103.4(3) . . . . ?
O1W Mn1 O1 C1 -75.8(3) . . . . ?
O1 Mn1 N1F C1F -141.6(8) . . . . ?
O2 Mn1 N1F C1F 131.7(8) . . . . ?
N2 Mn1 N1F C1F 41.4(8) . . . . ?
N1 Mn1 N1F C1F -52.2(8) . . . . ?
O1W Mn1 N1F C1F 29.8(15) . . . . ?
O1 Mn1 N1 C7 -15.9(3) . . . . ?
O2 Mn1 N1 C7 8.1(15) . . . . ?
N2 Mn1 N1 C7 157.6(3) . . . . ?
N1F Mn1 N1 C7 -114.5(3) . . . . ?
O1W Mn1 N1 C7 71.3(3) . . . . ?
O1 Mn1 N1 C8 160.6(3) . . . . ?
O2 Mn1 N1 C8 -175.4(12) . . . . ?
N2 Mn1 N1 C8 -25.9(3) . . . . ?
N1F Mn1 N1 C8 62.1(3) . . . . ?
O1W Mn1 N1 C8 -112.1(3) . . . . ?
Mn1 O1 C1 C2 177.7(2) . . . . ?
Mn1 O1 C1 C6 -4.5(5) . . . . ?
O1 Mn1 O2 C12 147.6(3) . . . . ?
N2 Mn1 O2 C12 -26.1(3) . . . . ?
N1 Mn1 O2 C12 123.5(13) . . . . ?
N1F Mn1 O2 C12 -114.1(3) . . . . ?
O1W Mn1 O2 C12 60.2(3) . . . . ?
O1 Mn1 N2 C11 -41.3(10) . . . . ?
O2 Mn1 N2 C11 20.7(3) . . . . ?
N1 Mn1 N2 C11 -157.0(3) . . . . ?
N1F Mn1 N2 C11 114.1(3) . . . . ?
O1W Mn1 N2 C11 -67.1(3) . . . . ?
O1 Mn1 N2 C10 141.0(8) . . . . ?
O2 Mn1 N2 C10 -157.0(3) . . . . ?
N1 Mn1 N2 C10 25.3(3) . . . . ?
N1F Mn1 N2 C10 -63.5(3) . . . . ?
O1W Mn1 N2 C10 115.3(3) . . . . ?
O1 C1 C2 C3 -180.0(3) . . . . ?
C6 C1 C2 C3 2.0(5) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C6 C7 -170.1(4) . . . . ?
O1 C1 C6 C5 -179.9(3) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
O1 C1 C6 C7 -9.7(5) . . . . ?
C2 C1 C6 C7 168.1(3) . . . . ?
C8 N1 C7 C6 -167.6(3) . . . . ?
Mn1 N1 C7 C6 9.1(5) . . . . ?
C5 C6 C7 N1 176.8(3) . . . . ?
C1 C6 C7 N1 6.5(6) . . . . ?
C7 N1 C8 C9 -133.2(3) . . . . ?
Mn1 N1 C8 C9 50.0(4) . . . . ?
N1 C8 C9 C10 -70.5(4) . . . . ?
C11 N2 C10 C9 133.7(3) . . . . ?
Mn1 N2 C10 C9 -48.5(4) . . . . ?
C8 C9 C10 N2 69.7(4) . . . . ?
C10 N2 C11 C17 169.2(3) . . . . ?
Mn1 N2 C11 C17 -8.5(5) . . . . ?
Mn1 O2 C12 C13 -166.1(2) . . . . ?
Mn1 O2 C12 C17 17.8(4) . . . . ?
O2 C12 C13 C14 -177.5(3) . . . . ?
C17 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
O2 C12 C17 C16 176.6(3) . . . . ?
C13 C12 C17 C16 0.4(5) . . . . ?
O2 C12 C17 C11 4.6(5) . . . . ?
C13 C12 C17 C11 -171.6(3) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C15 C16 C17 C11 172.9(3) . . . . ?
N2 C11 C17 C12 -8.5(6) . . . . ?
N2 C11 C17 C16 179.3(3) . . . . ?
Mn1 N1F C1F Fe1 78(7) . . . . ?
C3F Fe1 C1F N1F -5(7) . . . . ?
C3F Fe1 C1F N1F 175(100) 3_665 . . . ?
C1F Fe1 C1F N1F -171(22) 3_665 . . . ?
C2F Fe1 C1F N1F 81(7) 3_665 . . . ?
C2F Fe1 C1F N1F -99(7) . . . . ?
Mn2 O1A C1A C2A 173.8(2) . . . . ?
Mn2 O1A C1A C6A -6.8(5) . . . . ?
C1A O1A Mn2 O2A -161.6(3) . . . . ?
C1A O1A Mn2 N1A 9.8(3) . . . . ?
C1A O1A Mn2 N2A -86.7(6) . . . . ?
C1A O1A Mn2 N2F 99.7(3) . . . . ?
C7A N1A Mn2 O1A -4.4(3) . . . . ?
C8A N1A Mn2 O1A 165.1(2) . . . . ?
C7A N1A Mn2 O2A 85.0(8) . . . . ?
C8A N1A Mn2 O2A -105.5(7) . . . . ?
C7A N1A Mn2 N2A 164.6(3) . . . . ?
C8A N1A Mn2 N2A -25.9(2) . . . . ?
C7A N1A Mn2 N2F -99.5(3) . . . . ?
C8A N1A Mn2 N2F 70.0(2) . . . . ?
C2F N2F Mn2 O1A -97.2(4) . . . . ?
C2F N2F Mn2 O2A 174.0(4) . . . . ?
C2F N2F Mn2 N1A -5.3(4) . . . . ?
C2F N2F Mn2 N2A 84.0(4) . . . . ?
O1A Mn2 O2A C12A -145.0(2) . . . . ?
N1A Mn2 O2A C12A 125.3(7) . . . . ?
N2A Mn2 O2A C12A 45.7(2) . . . . ?
N2F Mn2 O2A C12A -50.2(2) . . . . ?
O1A Mn2 N2A C11A -107.2(6) . . . . ?
O2A Mn2 N2A C11A -32.5(3) . . . . ?
N1A Mn2 N2A C11A 156.0(3) . . . . ?
N2F Mn2 N2A C11A 66.3(3) . . . . ?
O1A Mn2 N2A C10A 64.3(7) . . . . ?
O2A Mn2 N2A C10A 139.1(3) . . . . ?
N1A Mn2 N2A C10A -32.5(3) . . . . ?
N2F Mn2 N2A C10A -122.1(3) . . . . ?
O1A C1A C2A C3A -177.5(3) . . . . ?
C6A C1A C2A C3A 3.1(5) . . . . ?
C1A C2A C3A C4A -2.4(6) . . . . ?
C2A C3A C4A C5A 0.0(6) . . . . ?
C3A C4A C5A C6A 1.6(5) . . . . ?
C4A C5A C6A C1A -0.9(5) . . . . ?
C4A C5A C6A C7A -177.5(3) . . . . ?
O1A C1A C6A C5A 179.1(3) . . . . ?
C2A C1A C6A C5A -1.5(5) . . . . ?
O1A C1A C6A C7A -4.5(5) . . . . ?
C2A C1A C6A C7A 174.9(3) . . . . ?
C8A N1A C7A C6A -173.2(3) . . . . ?
Mn2 N1A C7A C6A -3.9(5) . . . . ?
C5A C6A C7A N1A -173.5(3) . . . . ?
C1A C6A C7A N1A 10.1(5) . . . . ?
C7A N1A C8A C9A -119.8(3) . . . . ?
Mn2 N1A C8A C9A 70.0(3) . . . . ?
N1A C8A C9A C10A -50.4(5) . . . . ?
C8A C9A C10A N2A -13.9(6) . . . . ?
C11A N2A C10A C9A -131.9(4) . . . . ?
Mn2 N2A C10A C9A 56.5(5) . . . . ?
C10A N2A C11A C17A -162.6(3) . . . . ?
Mn2 N2A C11A C17A 9.0(5) . . . . ?
Mn2 O2A C12A C13A 148.9(3) . . . . ?
Mn2 O2A C12A C17A -35.2(4) . . . . ?
O2A C12A C13A C14A 174.1(3) . . . . ?
C17A C12A C13A C14A -1.9(5) . . . . ?
C12A C13A C14A C15A -0.7(5) . . . . ?
C13A C14A C15A C16A 1.4(5) . . . . ?
Mn2 N2F C2F Fe1 -44(3) . . . . ?
C3F Fe1 C2F N2F 158(3) . . . . ?
C3F Fe1 C2F N2F -22(3) 3_665 . . . ?
C1F Fe1 C2F N2F -114(3) . . . . ?
C1F Fe1 C2F N2F 66(3) 3_665 . . . ?
C2F Fe1 C2F N2F -101(6) 3_665 . . . ?
C14A C15A C16A C17A 0.6(5) . . . . ?
C15A C16A C17A C12A -3.2(5) . . . . ?
C15A C16A C17A C11A -172.7(3) . . . . ?
O2A C12A C17A C16A -172.1(3) . . . . ?
C13A C12A C17A C16A 3.8(5) . . . . ?
O2A C12A C17A C11A -2.9(5) . . . . ?
C13A C12A C17A C11A 173.0(3) . . . . ?
N2A C11A C17A C16A -174.7(3) . . . . ?
N2A C11A C17A C12A 16.0(6) . . . . ?
O1B Mn3 O2B C12B 169.1(3) . . . . ?
N1B Mn3 O2B C12B 120.1(5) . . . . ?
N2B Mn3 O2B C12B 5.6(3) . . . . ?
N3F Mn3 O2B C12B -84.2(3) . . . . ?
O2B Mn3 N3F C3F 136.0(7) . . . . ?
O1B Mn3 N3F C3F -138.0(7) . . . . ?
N1B Mn3 N3F C3F -48.8(7) . . . . ?
N2B Mn3 N3F C3F 45.4(7) . . . . ?
O2B Mn3 N1B C7B 43.0(7) . . . . ?
O1B Mn3 N1B C7B -5.6(3) . . . . ?
N2B Mn3 N1B C7B 157.2(3) . . . . ?
N3F Mn3 N1B C7B -113.2(3) . . . . ?
O2B Mn3 N1B C8B -143.1(5) . . . . ?
O1B Mn3 N1B C8B 168.4(3) . . . . ?
N2B Mn3 N1B C8B -28.9(3) . . . . ?
N3F Mn3 N1B C8B 60.8(3) . . . . ?
C8B N1B C7B C6B -176.2(3) . . . . ?
Mn3 N1B C7B C6B -2.0(5) . . . . ?
O2B Mn3 O1B C1B -157.8(3) . . . . ?
N1B Mn3 O1B C1B 13.3(3) . . . . ?
N2B Mn3 O1B C1B -88.1(5) . . . . ?
N3F Mn3 O1B C1B 103.2(3) . . . . ?
Mn3 N3F C3F Fe1 138(4) . . . . ?
C3F Fe1 C3F N3F 94(9) 3_665 . . . ?
C1F Fe1 C3F N3F 81(4) . . . . ?
C1F Fe1 C3F N3F -99(4) 3_665 . . . ?
C2F Fe1 C3F N3F -10(4) 3_665 . . . ?
C2F Fe1 C3F N3F 170(4) . . . . ?
N1B C7B C6B C5B -175.2(3) . . . . ?
N1B C7B C6B C1B 6.2(6) . . . . ?
Mn3 O2B C12B C13B 176.4(2) . . . . ?
Mn3 O2B C12B C17B -4.0(5) . . . . ?
O2B C12B C13B C14B -179.6(3) . . . . ?
C17B C12B C13B C14B 0.8(5) . . . . ?
O2B C12B C17B C16B -179.8(3) . . . . ?
C13B C12B C17B C16B -0.2(5) . . . . ?
O2B C12B C17B C11B -0.4(5) . . . . ?
C13B C12B C17B C11B 179.2(3) . . . . ?
C12B C13B C14B C15B -0.7(5) . . . . ?
C16B C15B C14B C13B -0.1(5) . . . . ?
Mn3 O1B C1B C2B 168.4(2) . . . . ?
Mn3 O1B C1B C6B -13.0(5) . . . . ?
C5B C6B C1B O1B -177.6(3) . . . . ?
C7B C6B C1B O1B 1.1(5) . . . . ?
C5B C6B C1B C2B 1.1(5) . . . . ?
C7B C6B C1B C2B 179.7(3) . . . . ?
O1B C1B C2B C3B 178.8(3) . . . . ?
C6B C1B C2B C3B 0.1(5) . . . . ?
C7B N1B C8B C9" -170.0(6) . . . . ?
Mn3 N1B C8B C9" 15.5(7) . . . . ?
C7B N1B C8B C9B -132.9(4) . . . . ?
Mn3 N1B C8B C9B 52.5(4) . . . . ?
C1B C2B C3B C4B -1.4(6) . . . . ?
C5B C4B C3B C2B 1.3(5) . . . . ?
C14B C15B C16B C17B 0.7(5) . . . . ?
C12B C17B C16B C15B -0.5(5) . . . . ?
C11B C17B C16B C15B -179.9(3) . . . . ?
C3B C4B C5B C6B -0.1(5) . . . . ?
C1B C6B C5B C4B -1.1(5) . . . . ?
C7B C6B C5B C4B -179.8(3) . . . . ?
N3S C3S C4S C2S 142(37) . . . . ?
N3S C3S C4S C1S -36(37) . . . . ?
C3S C4S C2S N2S -130(30) . . . . ?
C1S C4S C2S N2S 47(30) . . . . ?
C2S C4S C1S N1S 170(100) . . . . ?
C3S C4S C1S N1S -12(24) . . . . ?
O2B Mn3 N2B C11B -4.7(4) . . . . ?
O1B Mn3 N2B C11B -73.3(6) . . . . ?
N1B Mn3 N2B C11B -174.0(4) . . . . ?
N3F Mn3 N2B C11B 95.9(4) . . . . ?
O2B Mn3 N2B C10B -163.6(4) . . . . ?
O1B Mn3 N2B C10B 127.8(4) . . . . ?
N1B Mn3 N2B C10B 27.1(4) . . . . ?
N3F Mn3 N2B C10B -63.0(4) . . . . ?
O2B Mn3 N2B C10" 155.7(4) . . . . ?
O1B Mn3 N2B C10" 87.1(6) . . . . ?
N1B Mn3 N2B C10" -13.6(4) . . . . ?
N3F Mn3 N2B C10" -103.7(4) . . . . ?
C10B N2B C11B C17B 164.0(4) . . . . ?
C10" N2B C11B C17B -155.0(6) . . . . ?
Mn3 N2B C11B C17B 2.7(7) . . . . ?
C16B C17B C11B N2B -179.8(4) . . . . ?
C12B C17B C11B N2B 0.8(7) . . . . ?
N1B C8B C9B C10B -75.5(5) . . . . ?
C9" C8B C9B C10B 36.8(8) . . . . ?
C8B C9B C10B N2B 70.9(5) . . . . ?
C11B N2B C10B C9B 150.5(4) . . . . ?
C10" N2B C10B C9B 31.7(6) . . . . ?
Mn3 N2B C10B C9B -47.9(5) . . . . ?
N1B C8B C9" C10" 47.2(10) . . . . ?
C9B C8B C9" C10" -36.5(6) . . . . ?
C8B C9" C10" N2B -96.8(8) . . . . ?
C11B N2B C10" C9" -124.2(6) . . . . ?
C10B N2B C10" C9" -43.9(5) . . . . ?
Mn3 N2B C10" C9" 75.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 986575'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H116 Fe Mn6 N18 O18, 2(Cl O4), 8(H2 O)'
_chemical_formula_sum            'C112 H132 Cl2 Fe Mn6 N18 O34'
_chemical_formula_weight         2730.75

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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'
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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   22.9655(4)
_cell_length_b                   22.9655(4)
_cell_length_c                   22.9655(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12112.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28619
_cell_measurement_theta_min      1.8480
_cell_measurement_theta_max      31.1730

_exptl_crystal_description       black
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5648
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58343
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         31.16
_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             6117
_reflns_number_gt                5373
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Hydrogen atoms of non-coordinated water molecules and disordered water 
 ligands were not localized but included into composition of the compound.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+9.7351P] where P=(Fo²+2Fc²)/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         6117
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.065


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 0.5000 0.0000 0.5000 0.01396(10) Uani 1 6 d S . .
Mn1 Mn 0.438345(10) 0.194330(9) 0.418841(11) 0.02024(8) Uani 1 1 d . B .
N1 N 0.39398(6) 0.12674(6) 0.38149(6) 0.0225(2) Uani 1 1 d . . .
N2 N 0.51160(6) 0.18637(6) 0.36952(6) 0.0228(3) Uani 1 1 d . . .
N3 N 0.47369(6) 0.12889(6) 0.47699(6) 0.0235(3) Uani 1 1 d . . .
O1 O 0.37192(5) 0.21497(5) 0.46364(6) 0.0310(3) Uani 1 1 d . . .
O2 O 0.47075(5) 0.26119(5) 0.45480(6) 0.0272(2) Uani 1 1 d . . .
O3 O 0.40555(7) 0.24991(6) 0.34259(7) 0.0444(4) Uani 1 1 d . . .
H3A H 0.4185 0.2841 0.3411 0.067 Uiso 1 1 calc R A 1
C1 C 0.32099(7) 0.18941(7) 0.47039(8) 0.0254(3) Uani 1 1 d . . .
C2 C 0.28105(8) 0.21380(8) 0.51060(9) 0.0321(4) Uani 1 1 d . . .
H2 H 0.2906 0.2488 0.5304 0.038 Uiso 1 1 calc R . .
C3 C 0.22823(8) 0.18686(9) 0.52109(9) 0.0365(4) Uani 1 1 d . . .
H3 H 0.2018 0.2037 0.5481 0.044 Uiso 1 1 calc R . .
C4 C 0.21319(8) 0.13504(11) 0.49246(9) 0.0420(5) Uani 1 1 d . . .
H4 H 0.1770 0.1166 0.5003 0.050 Uiso 1 1 calc R . .
C5 C 0.25157(8) 0.11093(10) 0.45265(9) 0.0382(4) Uani 1 1 d . . .
H5 H 0.2416 0.0758 0.4333 0.046 Uiso 1 1 calc R . .
C6 C 0.30533(7) 0.13813(8) 0.44063(7) 0.0269(3) Uani 1 1 d . . .
C7 C 0.34291(7) 0.11048(7) 0.39859(7) 0.0258(3) Uani 1 1 d . . .
H7 H 0.3282 0.0759 0.3813 0.031 Uiso 1 1 calc R . .
C8 C 0.54912(7) 0.22747(7) 0.36226(7) 0.0240(3) Uani 1 1 d . . .
H8 H 0.5795 0.2202 0.3351 0.029 Uiso 1 1 calc R . .
C9 C 0.55002(7) 0.28332(7) 0.39093(7) 0.0232(3) Uani 1 1 d . . .
C10 C 0.59261(8) 0.32439(8) 0.37345(8) 0.0310(3) Uani 1 1 d . . .
H10 H 0.6188 0.3149 0.3429 0.037 Uiso 1 1 calc R . .
C11 C 0.59639(9) 0.37832(8) 0.40055(9) 0.0363(4) Uani 1 1 d . . .
H11 H 0.6244 0.4061 0.3881 0.044 Uiso 1 1 calc R . .
C12 C 0.55866(9) 0.39104(8) 0.44620(8) 0.0335(4) Uani 1 1 d . . .
H12 H 0.5615 0.4278 0.4651 0.040 Uiso 1 1 calc R . .
C13 C 0.51704(8) 0.35153(7) 0.46490(8) 0.0280(3) Uani 1 1 d . . .
H13 H 0.4922 0.3611 0.4966 0.034 Uiso 1 1 calc R . .
C14 C 0.51147(7) 0.29689(7) 0.43690(7) 0.0224(3) Uani 1 1 d . . .
C15 C 0.42198(7) 0.08555(7) 0.34005(8) 0.0292(3) Uani 1 1 d . . .
H15A H 0.3917 0.0698 0.3138 0.035 Uiso 1 1 calc R . .
H15B H 0.4382 0.0525 0.3624 0.035 Uiso 1 1 calc R . .
C16 C 0.47018(8) 0.11177(8) 0.30326(8) 0.0303(3) Uani 1 1 d . . .
H16A H 0.4829 0.0826 0.2741 0.036 Uiso 1 1 calc R . .
H16B H 0.4544 0.1457 0.2818 0.036 Uiso 1 1 calc R . .
C17 C 0.52281(7) 0.13123(7) 0.33844(8) 0.0275(3) Uani 1 1 d . . .
H17A H 0.5329 0.1006 0.3670 0.033 Uiso 1 1 calc R . .
H17B H 0.5565 0.1364 0.3120 0.033 Uiso 1 1 calc R . .
C18 C 0.48492(6) 0.08019(6) 0.48530(6) 0.0176(2) Uani 1 1 d . . .
C19 C 0.36759(19) 0.23960(18) 0.2932(2) 0.0643(12) Uani 0.67 1 d P B 1
H19A H 0.3644 0.2753 0.2700 0.096 Uiso 0.67 1 calc PR B 1
H19B H 0.3289 0.2282 0.3071 0.096 Uiso 0.67 1 calc PR B 1
H19C H 0.3838 0.2083 0.2691 0.096 Uiso 0.67 1 calc PR B 1
O4 O 0.3686(3) 0.2030(3) 0.2355(3) 0.0715(17) Uiso 0.33 1 d P C 2
Cl1 Cl 0.21087(2) 0.21087(2) 0.21087(2) 0.0461(2) Uani 1 3 d S . .
O5 O 0.17493(6) 0.17493(6) 0.17493(6) 0.0394(5) Uani 1 3 d S . .
O6 O 0.17466(12) 0.25287(11) 0.23976(10) 0.0851(7) Uani 1 1 d . . .
O7 O 0.36068(6) 0.33755(6) 0.44379(9) 0.0489(4) Uani 1 1 d . . .
H7A H 0.3731 0.3024 0.4504 0.073 Uiso 1 1 d . . .
H7B H 0.3903 0.3487 0.4280 0.073 Uiso 1 1 d . . .


_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
Fe1 C18 1.9040(14) 22_655 ?
Fe1 C18 1.9040(14) 10_556 ?
Fe1 C18 1.9040(14) 20_566 ?
Fe1 C18 1.9040(14) 8_645 ?
Fe1 C18 1.9040(14) . ?
Fe1 C18 1.9040(14) 13_656 ?
Mn1 O2 1.8956(12) . ?
Mn1 O1 1.9001(12) . ?
Mn1 N2 2.0362(13) . ?
Mn1 N1 2.0453(14) . ?
Mn1 N3 2.1680(14) . ?
Mn1 O3 2.2942(14) . ?
N1 C7 1.292(2) . ?
N1 C15 1.488(2) . ?
N2 C8 1.289(2) . ?
N2 C17 1.476(2) . ?
N3 C18 1.164(2) . ?
O1 C1 1.3179(19) . ?
O2 C14 1.3100(19) . ?
O3 C19 1.451(4) . ?
O3 H3A 0.8400 . ?
C1 C6 1.408(2) . ?
C1 C2 1.417(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(2) . ?
C8 H8 0.9500 . ?
C9 C14 1.413(2) . ?
C9 C10 1.417(2) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(2) . ?
C13 H13 0.9500 . ?
C15 C16 1.517(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.521(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl1 O5 1.430(3) . ?
Cl1 O6 1.436(2) 9 ?
Cl1 O6 1.436(2) . ?
Cl1 O6 1.436(2) 5 ?
O7 H7A 0.8696 . ?
O7 H7B 0.8122 . ?

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
C18 Fe1 C18 180.00(9) 22_655 10_556 ?
C18 Fe1 C18 92.11(6) 22_655 20_566 ?
C18 Fe1 C18 87.89(6) 10_556 20_566 ?
C18 Fe1 C18 87.89(6) 22_655 8_645 ?
C18 Fe1 C18 92.11(6) 10_556 8_645 ?
C18 Fe1 C18 180.00(2) 20_566 8_645 ?
C18 Fe1 C18 87.89(6) 22_655 . ?
C18 Fe1 C18 92.11(6) 10_556 . ?
C18 Fe1 C18 87.89(6) 20_566 . ?
C18 Fe1 C18 92.11(6) 8_645 . ?
C18 Fe1 C18 92.11(6) 22_655 13_656 ?
C18 Fe1 C18 87.89(6) 10_556 13_656 ?
C18 Fe1 C18 92.11(6) 20_566 13_656 ?
C18 Fe1 C18 87.89(6) 8_645 13_656 ?
C18 Fe1 C18 180.00(8) . 13_656 ?
O2 Mn1 O1 82.95(5) . . ?
O2 Mn1 N2 89.47(5) . . ?
O1 Mn1 N2 170.71(5) . . ?
O2 Mn1 N1 173.21(5) . . ?
O1 Mn1 N1 90.94(5) . . ?
N2 Mn1 N1 96.32(5) . . ?
O2 Mn1 N3 98.41(5) . . ?
O1 Mn1 N3 98.04(6) . . ?
N2 Mn1 N3 88.35(5) . . ?
N1 Mn1 N3 85.34(5) . . ?
O2 Mn1 O3 90.61(6) . . ?
O1 Mn1 O3 90.63(6) . . ?
N2 Mn1 O3 84.06(6) . . ?
N1 Mn1 O3 86.48(5) . . ?
N3 Mn1 O3 168.16(6) . . ?
C7 N1 C15 113.77(14) . . ?
C7 N1 Mn1 122.96(12) . . ?
C15 N1 Mn1 122.37(10) . . ?
C8 N2 C17 116.68(13) . . ?
C8 N2 Mn1 123.96(11) . . ?
C17 N2 Mn1 119.35(10) . . ?
C18 N3 Mn1 148.24(12) . . ?
C1 O1 Mn1 131.69(11) . . ?
C14 O2 Mn1 130.59(11) . . ?
C19 O3 Mn1 134.73(18) . . ?
C19 O3 H3A 109.5 . . ?
Mn1 O3 H3A 115.8 . . ?
O1 C1 C6 122.82(15) . . ?
O1 C1 C2 118.36(16) . . ?
C6 C1 C2 118.79(15) . . ?
C3 C2 C1 120.29(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.93(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.44(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.60(19) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.91(16) . . ?
C1 C6 C7 122.70(15) . . ?
C5 C6 C7 117.37(16) . . ?
N1 C7 C6 128.28(16) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N2 C8 C9 127.01(15) . . ?
N2 C8 H8 116.5 . . ?
C9 C8 H8 116.5 . . ?
C14 C9 C10 119.83(15) . . ?
C14 C9 C8 121.91(14) . . ?
C10 C9 C8 118.21(15) . . ?
C11 C10 C9 120.66(17) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.07(16) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 121.71(17) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.12(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O2 C14 C9 122.94(14) . . ?
O2 C14 C13 118.47(15) . . ?
C9 C14 C13 118.59(14) . . ?
N1 C15 C16 114.78(14) . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 113.62(15) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 C16 111.73(13) . . ?
N2 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N3 C18 Fe1 177.58(13) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 Cl1 O6 108.69(11) . 9 ?
O5 Cl1 O6 108.69(11) . . ?
O6 Cl1 O6 110.25(11) 9 . ?
O5 Cl1 O6 108.69(11) . 5 ?
O6 Cl1 O6 110.25(11) 9 5 ?
O6 Cl1 O6 110.25(11) . 5 ?
H7A O7 H7B 95.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 N1 C7 -8.22(13) . . . . ?
N2 Mn1 N1 C7 177.58(13) . . . . ?
N3 Mn1 N1 C7 89.77(13) . . . . ?
O3 Mn1 N1 C7 -98.80(13) . . . . ?
O1 Mn1 N1 C15 -176.70(13) . . . . ?
N2 Mn1 N1 C15 9.11(13) . . . . ?
N3 Mn1 N1 C15 -78.70(13) . . . . ?
O3 Mn1 N1 C15 92.73(13) . . . . ?
O2 Mn1 N2 C8 -16.77(14) . . . . ?
N1 Mn1 N2 C8 159.68(13) . . . . ?
N3 Mn1 N2 C8 -115.20(14) . . . . ?
O3 Mn1 N2 C8 73.90(14) . . . . ?
O2 Mn1 N2 C17 164.89(12) . . . . ?
N1 Mn1 N2 C17 -18.65(12) . . . . ?
N3 Mn1 N2 C17 66.47(12) . . . . ?
O3 Mn1 N2 C17 -104.43(12) . . . . ?
O2 Mn1 N3 C18 -162.2(2) . . . . ?
O1 Mn1 N3 C18 113.8(2) . . . . ?
N2 Mn1 N3 C18 -73.0(2) . . . . ?
N1 Mn1 N3 C18 23.5(2) . . . . ?
O3 Mn1 N3 C18 -23.0(4) . . . . ?
O2 Mn1 O1 C1 -176.47(16) . . . . ?
N1 Mn1 O1 C1 6.50(16) . . . . ?
N3 Mn1 O1 C1 -78.93(16) . . . . ?
O3 Mn1 O1 C1 92.99(16) . . . . ?
O1 Mn1 O2 C14 -152.23(15) . . . . ?
N2 Mn1 O2 C14 22.38(14) . . . . ?
N3 Mn1 O2 C14 110.63(14) . . . . ?
O3 Mn1 O2 C14 -61.67(14) . . . . ?
O2 Mn1 O3 C19 -170.9(3) . . . . ?
O1 Mn1 O3 C19 -87.9(3) . . . . ?
N2 Mn1 O3 C19 99.7(3) . . . . ?
N1 Mn1 O3 C19 3.0(3) . . . . ?
N3 Mn1 O3 C19 49.3(5) . . . . ?
Mn1 O1 C1 C6 -2.5(3) . . . . ?
Mn1 O1 C1 C2 175.68(13) . . . . ?
O1 C1 C2 C3 -176.93(17) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
O1 C1 C6 C5 175.93(17) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
O1 C1 C6 C7 -2.4(3) . . . . ?
C2 C1 C6 C7 179.45(16) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C7 -179.88(19) . . . . ?
C15 N1 C7 C6 176.34(16) . . . . ?
Mn1 N1 C7 C6 7.0(2) . . . . ?
C1 C6 C7 N1 -0.5(3) . . . . ?
C5 C6 C7 N1 -178.83(18) . . . . ?
C17 N2 C8 C9 -175.24(15) . . . . ?
Mn1 N2 C8 C9 6.4(2) . . . . ?
N2 C8 C9 C14 7.4(3) . . . . ?
N2 C8 C9 C10 -175.12(16) . . . . ?
C14 C9 C10 C11 -0.9(3) . . . . ?
C8 C9 C10 C11 -178.41(16) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
Mn1 O2 C14 C9 -16.2(2) . . . . ?
Mn1 O2 C14 C13 163.80(12) . . . . ?
C10 C9 C14 O2 179.26(15) . . . . ?
C8 C9 C14 O2 -3.3(2) . . . . ?
C10 C9 C14 C13 -0.7(2) . . . . ?
C8 C9 C14 C13 176.73(15) . . . . ?
C12 C13 C14 O2 -178.38(16) . . . . ?
C12 C13 C14 C9 1.6(2) . . . . ?
C7 N1 C15 C16 159.31(15) . . . . ?
Mn1 N1 C15 C16 -31.2(2) . . . . ?
N1 C15 C16 C17 65.0(2) . . . . ?
C8 N2 C17 C16 -128.05(16) . . . . ?
Mn1 N2 C17 C16 50.40(17) . . . . ?
C15 C16 C17 N2 -76.11(18) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 986576'
