# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010

data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Sanudo, E. Carolina'
_publ_contact_author_email       carolina.sanudo@qi.ub.es
loop_
_publ_author_name
E.C.Sanudo
M.Font-Bardia
X.Solans
R.Laye

data_cslm73b_complex4
_database_code_depnum_ccdc_archive 'CCDC 787753'
#TrackingRef 'ECSanudoCIFsNJCMS.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H94 Fe6 N2 O26, C H2 Cl2'
_chemical_formula_sum            'C91 H98 Cl2 Fe6 N2 O26'
_chemical_formula_weight         2041.71

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.542(8)
_cell_length_b                   14.271(6)
_cell_length_c                   14.801(6)
_cell_angle_alpha                62.05(2)
_cell_angle_beta                 79.37(3)
_cell_angle_gamma                86.90(3)
_cell_volume                     2482(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1587
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24639
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12640
_reflns_number_gt                7284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^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_number_reflns         12640
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_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 0.51029(2) 0.14138(2) 0.56241(2) 0.04855(8) Uani 1 1 d . . .
Fe2 Fe 0.73289(2) 0.07052(2) 0.61721(2) 0.04764(8) Uani 1 1 d . . .
Fe3 Fe 0.66623(2) -0.05535(2) 0.52712(2) 0.04818(8) Uani 1 1 d . . .
O1 O 0.62631(10) 0.06579(10) 0.55214(11) 0.0481(3) Uani 1 1 d . . .
O2 O 0.42275(10) 0.03097(10) 0.57047(11) 0.0510(3) Uani 1 1 d . . .
O3 O 0.75418(10) -0.07256(11) 0.62849(12) 0.0546(4) Uani 1 1 d . . .
O11 O 0.77425(11) 0.04540(12) 0.40579(12) 0.0571(4) Uani 1 1 d . . .
O12 O 0.82472(11) 0.14125(12) 0.47500(13) 0.0613(4) Uani 1 1 d . . .
O21 O 0.52676(12) 0.23580(12) 0.40497(13) 0.0631(4) Uani 1 1 d . . .
O22 O 0.44286(12) 0.15264(12) 0.34826(12) 0.0647(4) Uani 1 1 d . . .
O31 O 0.49168(11) 0.06896(13) 0.71999(13) 0.0638(4) Uani 1 1 d . . .
O32 O 0.64197(11) 0.01289(12) 0.76059(12) 0.0566(4) Uani 1 1 d . . .
O41 O 0.38071(11) 0.21981(12) 0.57261(13) 0.0603(4) Uani 1 1 d . . .
O42 O 0.27782(11) 0.17997(12) 0.49242(12) 0.0583(4) Uani 1 1 d . . .
O51 O 0.58095(12) 0.26522(12) 0.56093(14) 0.0678(4) Uani 1 1 d . . .
O52 O 0.73003(11) 0.21383(12) 0.61405(12) 0.0591(4) Uani 1 1 d . . .
N1 N 0.86451(13) 0.01791(14) 0.70070(15) 0.0577(5) Uani 1 1 d . . .
C1 C 0.82644(17) -0.13941(17) 0.68177(19) 0.0599(6) Uani 1 1 d . . .
H1 H 0.8873 -0.1366 0.6329 0.072 Uiso 1 1 calc R . .
C2 C 0.85008(18) -0.09977(18) 0.7570(2) 0.0646(6) Uani 1 1 d . . .
H2A H 0.7951 -0.1203 0.8157 0.078 Uiso 1 1 calc R . .
H2B H 0.9105 -0.1318 0.7833 0.078 Uiso 1 1 calc R . .
C3 C 0.7813(2) -0.25255(18) 0.7448(2) 0.0767(8) Uani 1 1 d . . .
H3A H 0.7332 -0.2578 0.8036 0.115 Uiso 1 1 calc R . .
H3B H 0.8338 -0.3012 0.7686 0.115 Uiso 1 1 calc R . .
H3C H 0.7486 -0.2697 0.7019 0.115 Uiso 1 1 calc R . .
C4 C 0.95910(17) 0.0497(2) 0.6297(2) 0.0721(7) Uani 1 1 d . . .
H4A H 0.9655 0.1258 0.5926 0.108 Uiso 1 1 calc R . .
H4B H 0.9618 0.0223 0.5812 0.108 Uiso 1 1 calc R . .
H4C H 1.0131 0.0223 0.6679 0.108 Uiso 1 1 calc R . .
C5 C 0.8594(2) 0.0553(2) 0.7786(2) 0.0754(7) Uani 1 1 d . . .
H5A H 0.9119 0.0247 0.8183 0.113 Uiso 1 1 calc R . .
H5B H 0.7953 0.0345 0.8243 0.113 Uiso 1 1 calc R . .
H5C H 0.8676 0.1313 0.7442 0.113 Uiso 1 1 calc R . .
C11 C 0.81851(16) 0.12442(18) 0.39931(19) 0.0574(5) Uani 1 1 d . . .
C12 C 0.86684(17) 0.20348(18) 0.2935(2) 0.0603(6) Uani 1 1 d . . .
C13 C 0.92822(18) 0.28623(19) 0.2805(2) 0.0675(6) Uani 1 1 d . . .
H13 H 0.9401 0.2918 0.3377 0.081 Uiso 1 1 calc R . .
C14 C 0.97152(19) 0.3606(2) 0.1793(2) 0.0774(8) Uani 1 1 d . . .
H14 H 1.0138 0.4156 0.1682 0.093 Uiso 1 1 calc R . .
C15 C 0.9492(2) 0.3499(2) 0.0925(2) 0.0866(8) Uani 1 1 d . . .
H15 H 0.9746 0.4017 0.0254 0.104 Uiso 1 1 calc R . .
C16 C 0.8953(2) 0.2714(2) 0.1043(2) 0.0786(7) Uani 1 1 d . . .
C17 C 0.85151(19) 0.1972(2) 0.2070(2) 0.0681(6) Uani 1 1 d . . .
H17 H 0.8107 0.1418 0.2163 0.082 Uiso 1 1 calc R . .
C18 C 0.8663(3) 0.2685(3) 0.0119(2) 0.1041(10) Uani 1 1 d . . .
H18A H 0.7970 0.2456 0.0283 0.156 Uiso 1 1 calc R . .
H18B H 0.9076 0.2199 -0.0047 0.156 Uiso 1 1 calc R . .
H18C H 0.8758 0.3382 -0.0467 0.156 Uiso 1 1 calc R . .
C21 C 0.50140(17) 0.22416(17) 0.33398(18) 0.0542(5) Uani 1 1 d . . .
C22 C 0.54642(17) 0.29914(17) 0.22272(19) 0.0586(6) Uani 1 1 d . . .
C23 C 0.5184(2) 0.2877(2) 0.1425(2) 0.0696(7) Uani 1 1 d . . .
H23 H 0.4724 0.2341 0.1575 0.084 Uiso 1 1 calc R . .
C24 C 0.5593(2) 0.3565(2) 0.0404(2) 0.0808(8) Uani 1 1 d . . .
H24 H 0.5407 0.3489 -0.0133 0.097 Uiso 1 1 calc R . .
C25 C 0.6262(2) 0.4350(2) 0.0179(2) 0.0797(8) Uani 1 1 d . . .
H25 H 0.6518 0.4811 -0.0513 0.096 Uiso 1 1 calc R . .
C26 C 0.65721(19) 0.4484(2) 0.0942(2) 0.0721(7) Uani 1 1 d . . .
C27 C 0.61400(18) 0.37898(18) 0.2008(2) 0.0665(6) Uani 1 1 d . . .
H27 H 0.6315 0.3879 0.2543 0.080 Uiso 1 1 calc R . .
C28 C 0.7268(2) 0.5351(2) 0.0688(2) 0.0949(9) Uani 1 1 d . . .
H28A H 0.7843 0.5356 0.0197 0.142 Uiso 1 1 calc R . .
H28B H 0.7480 0.5255 0.1309 0.142 Uiso 1 1 calc R . .
H28C H 0.6939 0.6013 0.0390 0.142 Uiso 1 1 calc R . .
C31 C 0.54954(18) 0.01499(18) 0.78255(19) 0.0571(5) Uani 1 1 d . . .
C32 C 0.50037(18) -0.05487(18) 0.89483(19) 0.0601(6) Uani 1 1 d . . .
C33 C 0.39828(19) -0.0645(2) 0.9226(2) 0.0722(7) Uani 1 1 d . . .
H33 H 0.3583 -0.0302 0.8723 0.087 Uiso 1 1 calc R . .
C34 C 0.3540(2) -0.1253(2) 1.0255(2) 0.0814(8) Uani 1 1 d . . .
H34 H 0.2844 -0.1284 1.0443 0.098 Uiso 1 1 calc R . .
C35 C 0.4091(2) -0.1790(2) 1.0977(2) 0.0812(8) Uani 1 1 d . . .
H35 H 0.3775 -0.2191 1.1663 0.097 Uiso 1 1 calc R . .
C36 C 0.5116(2) -0.1768(2) 1.0734(2) 0.0715(7) Uani 1 1 d . . .
C37 C 0.55570(19) -0.11072(19) 0.9684(2) 0.0660(6) Uani 1 1 d . . .
H37 H 0.6254 -0.1058 0.9497 0.079 Uiso 1 1 calc R . .
C38 C 0.5768(2) -0.2327(2) 1.1550(2) 0.0917(9) Uani 1 1 d . . .
H38A H 0.5856 -0.1894 1.1870 0.138 Uiso 1 1 calc R . .
H38B H 0.6412 -0.2444 1.1228 0.138 Uiso 1 1 calc R . .
H38C H 0.5451 -0.2996 1.2069 0.138 Uiso 1 1 calc R . .
C41 C 0.29910(16) 0.22528(16) 0.54178(18) 0.0530(5) Uani 1 1 d . . .
C42 C 0.21951(16) 0.29393(18) 0.56311(19) 0.0599(6) Uani 1 1 d . . .
C43 C 0.12418(18) 0.2932(2) 0.5477(2) 0.0703(7) Uani 1 1 d . . .
H73 H 0.1062 0.2495 0.5221 0.084 Uiso 1 1 calc R . .
C44 C 0.0534(2) 0.3564(2) 0.5697(2) 0.0867(9) Uani 1 1 d . . .
H44 H -0.0126 0.3553 0.5604 0.104 Uiso 1 1 calc R . .
C45 C 0.0844(2) 0.4216(2) 0.6060(2) 0.0855(8) Uani 1 1 d . . .
H45 H 0.0359 0.4631 0.6216 0.103 Uiso 1 1 calc R . .
C46 C 0.1811(2) 0.4311(2) 0.6216(2) 0.0786(8) Uani 1 1 d . . .
C47 C 0.24519(19) 0.36042(18) 0.60271(19) 0.0668(6) Uani 1 1 d . . .
H47 H 0.3097 0.3566 0.6172 0.080 Uiso 1 1 calc R . .
C48 C 0.2152(3) 0.5005(2) 0.6627(3) 0.1020(10) Uani 1 1 d . . .
H48A H 0.2116 0.4600 0.7365 0.153 Uiso 1 1 calc R . .
H48B H 0.1724 0.5599 0.6478 0.153 Uiso 1 1 calc R . .
H48C H 0.2833 0.5256 0.6299 0.153 Uiso 1 1 calc R . .
C51 C 0.65606(17) 0.27584(17) 0.59365(18) 0.0542(5) Uani 1 1 d . . .
C52 C 0.65827(16) 0.36749(16) 0.61687(18) 0.0541(5) Uani 1 1 d . . .
C53 C 0.57596(17) 0.43280(17) 0.60604(18) 0.0600(6) Uani 1 1 d . . .
H53 H 0.5227 0.4216 0.5802 0.072 Uiso 1 1 calc R . .
C54 C 0.57211(18) 0.51258(18) 0.63261(19) 0.0637(6) Uani 1 1 d . . .
H54 H 0.5184 0.5576 0.6217 0.076 Uiso 1 1 calc R . .
C55 C 0.64944(18) 0.52578(18) 0.6762(2) 0.0639(6) Uani 1 1 d . . .
H55 H 0.6455 0.5781 0.6972 0.077 Uiso 1 1 calc R . .
C56 C 0.73163(17) 0.46289(17) 0.68867(18) 0.0580(6) Uani 1 1 d . . .
C57 C 0.73517(17) 0.38407(17) 0.65689(17) 0.0557(5) Uani 1 1 d . . .
H57 H 0.7911 0.3421 0.6632 0.067 Uiso 1 1 calc R . .
C58 C 0.81542(18) 0.4764(2) 0.7369(2) 0.0696(7) Uani 1 1 d . . .
H58A H 0.8632 0.5300 0.6840 0.104 Uiso 1 1 calc R . .
H58B H 0.8483 0.4104 0.7682 0.104 Uiso 1 1 calc R . .
H58C H 0.7880 0.4973 0.7890 0.104 Uiso 1 1 calc R . .
Cl1 Cl 0.12728(14) 0.04599(16) 0.87960(18) 0.1272(7) Uani 0.50 1 d P . .
Cl2 Cl 0.13207(14) 0.21887(17) 0.93615(15) 0.1192(6) Uani 0.50 1 d P . .
C6 C 0.1110(6) 0.1702(5) 0.8607(6) 0.126(3) Uani 0.50 1 d P . .
H6A H 0.1510 0.2149 0.7930 0.151 Uiso 0.50 1 calc PR . .
H6B H 0.0413 0.1842 0.8529 0.151 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.04862(16) 0.04512(16) 0.0567(2) -0.02720(15) -0.01176(14) 0.00486(13)
Fe2 0.04612(16) 0.04421(16) 0.05587(19) -0.02601(15) -0.00958(13) 0.00253(12)
Fe3 0.04668(16) 0.04374(16) 0.0570(2) -0.02603(15) -0.00925(14) 0.00224(13)
O1 0.0458(7) 0.0455(7) 0.0549(9) -0.0254(7) -0.0080(6) 0.0019(6)
O2 0.0481(7) 0.0453(8) 0.0624(10) -0.0277(7) -0.0097(7) 0.0025(6)
O3 0.0527(8) 0.0471(8) 0.0671(10) -0.0280(8) -0.0156(7) 0.0060(7)
O11 0.0564(9) 0.0567(9) 0.0617(10) -0.0318(8) -0.0061(7) -0.0011(7)
O12 0.0599(9) 0.0560(9) 0.0694(11) -0.0312(8) -0.0085(8) -0.0018(7)
O21 0.0669(10) 0.0521(9) 0.0686(11) -0.0264(8) -0.0120(8) -0.0028(7)
O22 0.0675(10) 0.0594(9) 0.0668(11) -0.0285(9) -0.0120(8) -0.0046(8)
O31 0.0580(9) 0.0733(11) 0.0657(11) -0.0377(9) -0.0122(8) 0.0125(8)
O32 0.0576(9) 0.0580(9) 0.0548(10) -0.0264(8) -0.0124(7) 0.0050(7)
O41 0.0586(9) 0.0591(9) 0.0749(11) -0.0395(9) -0.0182(8) 0.0102(8)
O42 0.0545(8) 0.0538(9) 0.0752(11) -0.0352(9) -0.0191(8) 0.0086(7)
O51 0.0712(10) 0.0578(10) 0.0884(13) -0.0418(10) -0.0268(9) 0.0075(8)
O52 0.0577(9) 0.0529(9) 0.0741(11) -0.0346(8) -0.0153(8) 0.0039(7)
N1 0.0553(11) 0.0557(11) 0.0702(13) -0.0343(10) -0.0159(9) 0.0001(9)
C1 0.0609(14) 0.0494(12) 0.0753(17) -0.0323(12) -0.0199(12) 0.0121(11)
C2 0.0593(13) 0.0603(14) 0.0738(17) -0.0291(13) -0.0198(12) 0.0110(11)
C3 0.0864(18) 0.0571(15) 0.089(2) -0.0280(14) -0.0404(15) 0.0098(13)
C4 0.0541(13) 0.0756(17) 0.091(2) -0.0405(15) -0.0180(13) 0.0035(12)
C5 0.0786(17) 0.0776(17) 0.087(2) -0.0462(16) -0.0369(15) 0.0131(14)
C11 0.0519(13) 0.0548(13) 0.0634(15) -0.0269(12) -0.0074(11) 0.0009(10)
C12 0.0552(13) 0.0530(13) 0.0684(16) -0.0262(12) -0.0088(11) 0.0077(10)
C13 0.0689(15) 0.0605(14) 0.0685(17) -0.0281(14) -0.0073(13) 0.0018(12)
C14 0.0680(16) 0.0582(15) 0.090(2) -0.0234(15) -0.0052(15) -0.0074(12)
C15 0.103(2) 0.0691(18) 0.0630(19) -0.0153(15) -0.0013(16) -0.0002(16)
C16 0.094(2) 0.0710(18) 0.0618(18) -0.0242(15) -0.0112(15) -0.0005(15)
C17 0.0663(15) 0.0652(15) 0.0665(17) -0.0250(14) -0.0107(12) -0.0069(12)
C18 0.113(3) 0.106(3) 0.077(2) -0.031(2) -0.0114(19) 0.001(2)
C21 0.0559(13) 0.0439(11) 0.0627(15) -0.0251(11) -0.0114(11) 0.0054(10)
C22 0.0652(14) 0.0483(12) 0.0585(15) -0.0235(11) -0.0064(11) 0.0031(10)
C23 0.0791(17) 0.0648(15) 0.0648(17) -0.0319(14) -0.0058(13) -0.0050(13)
C24 0.102(2) 0.0764(18) 0.0664(19) -0.0354(16) -0.0146(16) 0.0052(16)
C25 0.088(2) 0.0765(18) 0.0609(18) -0.0250(15) -0.0013(14) 0.0026(15)
C26 0.0682(16) 0.0616(15) 0.0745(19) -0.0244(14) -0.0021(13) -0.0113(12)
C27 0.0697(15) 0.0611(15) 0.0644(16) -0.0269(13) -0.0094(12) 0.0025(12)
C28 0.096(2) 0.088(2) 0.081(2) -0.0242(18) -0.0090(17) -0.0184(17)
C31 0.0597(14) 0.0581(13) 0.0592(15) -0.0327(12) -0.0095(11) 0.0042(11)
C32 0.0626(14) 0.0610(14) 0.0588(15) -0.0307(12) -0.0063(12) -0.0052(11)
C33 0.0666(15) 0.0838(18) 0.0697(18) -0.0391(16) -0.0092(13) -0.0037(14)
C34 0.0735(17) 0.099(2) 0.0688(19) -0.0400(18) 0.0020(15) -0.0149(16)
C35 0.089(2) 0.0823(19) 0.0567(17) -0.0248(15) 0.0072(15) -0.0184(16)
C36 0.0913(19) 0.0630(15) 0.0584(16) -0.0280(13) -0.0100(14) -0.0003(14)
C37 0.0702(15) 0.0664(15) 0.0642(17) -0.0341(14) -0.0076(13) 0.0006(13)
C38 0.105(2) 0.088(2) 0.073(2) -0.0333(17) -0.0101(17) 0.0069(18)
C41 0.0509(12) 0.0441(11) 0.0635(15) -0.0259(11) -0.0077(10) 0.0038(9)
C42 0.0524(12) 0.0542(13) 0.0692(16) -0.0283(12) -0.0052(11) 0.0072(10)
C43 0.0589(14) 0.0662(15) 0.0812(19) -0.0317(14) -0.0111(13) 0.0077(12)
C44 0.0577(15) 0.096(2) 0.097(2) -0.0408(19) -0.0095(15) 0.0181(15)
C45 0.082(2) 0.0788(19) 0.091(2) -0.0413(18) -0.0045(16) 0.0211(16)
C46 0.0891(19) 0.0702(17) 0.0734(19) -0.0345(15) -0.0105(15) 0.0219(15)
C47 0.0737(16) 0.0584(14) 0.0709(17) -0.0352(13) -0.0066(13) 0.0084(12)
C48 0.137(3) 0.085(2) 0.097(2) -0.058(2) -0.014(2) 0.0254(19)
C51 0.0565(13) 0.0512(12) 0.0575(14) -0.0281(11) -0.0085(11) 0.0015(10)
C52 0.0561(12) 0.0454(11) 0.0583(14) -0.0219(11) -0.0111(10) 0.0010(10)
C53 0.0627(14) 0.0501(12) 0.0706(16) -0.0301(12) -0.0147(12) 0.0014(11)
C54 0.0678(15) 0.0504(13) 0.0730(17) -0.0294(12) -0.0128(12) 0.0077(11)
C55 0.0713(15) 0.0527(13) 0.0783(18) -0.0399(13) -0.0124(13) 0.0033(11)
C56 0.0659(14) 0.0503(12) 0.0633(15) -0.0303(12) -0.0124(11) -0.0018(11)
C57 0.0566(12) 0.0502(12) 0.0601(15) -0.0261(11) -0.0101(11) 0.0046(10)
C58 0.0714(16) 0.0666(15) 0.0837(19) -0.0441(15) -0.0191(14) 0.0030(13)
Cl1 0.1020(13) 0.1092(14) 0.163(2) -0.0506(14) -0.0466(13) 0.0101(11)
Cl2 0.1059(13) 0.1533(17) 0.1059(14) -0.0680(14) -0.0135(11) -0.0011(12)
C6 0.154(7) 0.087(5) 0.097(6) -0.013(4) -0.017(5) -0.001(5)

_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 O1 1.8808(16) . ?
Fe1 O2 1.9688(15) . ?
Fe1 O31 2.0306(19) . ?
Fe1 O51 2.0440(17) . ?
Fe1 O21 2.0477(19) . ?
Fe1 O41 2.0502(18) . ?
Fe2 O1 1.8974(16) . ?
Fe2 O3 1.9786(16) . ?
Fe2 O52 2.0221(17) . ?
Fe2 O12 2.0431(19) . ?
Fe2 O32 2.0507(18) . ?
Fe2 N1 2.251(2) . ?
Fe2 Fe3 2.9470(10) . ?
Fe3 O2 1.9455(16) 2_656 ?
Fe3 O1 1.9605(15) . ?
Fe3 O3 2.0030(17) . ?
Fe3 O42 2.0190(16) 2_656 ?
Fe3 O11 2.0665(19) . ?
Fe3 O22 2.0804(19) 2_656 ?
O2 Fe3 1.9455(16) 2_656 ?
O3 C1 1.403(3) . ?
O11 C11 1.261(2) . ?
O12 C11 1.268(3) . ?
O21 C21 1.246(3) . ?
O22 C21 1.240(2) . ?
O22 Fe3 2.0804(19) 2_656 ?
O31 C31 1.264(3) . ?
O32 C31 1.236(3) . ?
O41 C41 1.257(3) . ?
O42 C41 1.255(2) . ?
O42 Fe3 2.0190(16) 2_656 ?
O51 C51 1.249(2) . ?
O52 C51 1.282(3) . ?
N1 C4 1.439(3) . ?
N1 C5 1.471(3) . ?
N1 C2 1.489(3) . ?
C1 C3 1.528(3) . ?
C1 C2 1.551(3) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 C12 1.483(3) . ?
C12 C17 1.379(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.402(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.448(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.295(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.417(4) . ?
C16 C18 1.511(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.509(3) . ?
C22 C27 1.378(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.440(3) . ?
C26 C28 1.456(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.520(3) . ?
C32 C37 1.343(3) . ?
C32 C33 1.363(3) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.323(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.417(3) . ?
C36 C38 1.513(4) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 C42 1.507(3) . ?
C42 C43 1.353(3) . ?
C42 C47 1.413(3) . ?
C43 C44 1.380(3) . ?
C43 H73 0.9300 . ?
C44 C45 1.389(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(3) . ?
C46 C48 1.510(4) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C51 C52 1.503(3) . ?
C52 C57 1.370(3) . ?
C52 C53 1.397(3) . ?
C53 C54 1.364(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.390(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.375(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.404(3) . ?
C56 C58 1.512(3) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
Cl1 C6 1.669(7) . ?
Cl2 C6 1.636(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
O1 Fe1 O2 91.95(7) . . ?
O1 Fe1 O31 91.97(7) . . ?
O2 Fe1 O31 90.04(7) . . ?
O1 Fe1 O51 96.78(7) . . ?
O2 Fe1 O51 171.08(6) . . ?
O31 Fe1 O51 87.81(7) . . ?
O1 Fe1 O21 93.67(7) . . ?
O2 Fe1 O21 96.55(7) . . ?
O31 Fe1 O21 171.17(6) . . ?
O51 Fe1 O21 84.78(7) . . ?
O1 Fe1 O41 177.75(6) . . ?
O2 Fe1 O41 85.85(7) . . ?
O31 Fe1 O41 88.50(7) . . ?
O51 Fe1 O41 85.44(7) . . ?
O21 Fe1 O41 86.12(7) . . ?
O1 Fe2 O3 81.73(6) . . ?
O1 Fe2 O52 106.64(7) . . ?
O3 Fe2 O52 171.58(6) . . ?
O1 Fe2 O12 89.54(7) . . ?
O3 Fe2 O12 92.20(7) . . ?
O52 Fe2 O12 87.02(7) . . ?
O1 Fe2 O32 92.72(7) . . ?
O3 Fe2 O32 93.09(7) . . ?
O52 Fe2 O32 87.52(7) . . ?
O12 Fe2 O32 174.49(6) . . ?
O1 Fe2 N1 159.73(6) . . ?
O3 Fe2 N1 78.03(7) . . ?
O52 Fe2 N1 93.62(7) . . ?
O12 Fe2 N1 92.23(8) . . ?
O32 Fe2 N1 87.39(8) . . ?
O1 Fe2 Fe3 40.99(4) . . ?
O3 Fe2 Fe3 42.58(5) . . ?
O52 Fe2 Fe3 145.21(5) . . ?
O12 Fe2 Fe3 81.53(6) . . ?
O32 Fe2 Fe3 103.44(5) . . ?
N1 Fe2 Fe3 119.44(5) . . ?
O2 Fe3 O1 96.82(6) 2_656 . ?
O2 Fe3 O3 176.40(6) 2_656 . ?
O1 Fe3 O3 79.58(6) . . ?
O2 Fe3 O42 89.49(6) 2_656 2_656 ?
O1 Fe3 O42 173.28(6) . 2_656 ?
O3 Fe3 O42 94.12(6) . 2_656 ?
O2 Fe3 O11 89.88(7) 2_656 . ?
O1 Fe3 O11 87.20(7) . . ?
O3 Fe3 O11 90.05(7) . . ?
O42 Fe3 O11 90.52(7) 2_656 . ?
O2 Fe3 O22 91.14(7) 2_656 2_656 ?
O1 Fe3 O22 90.67(7) . 2_656 ?
O3 Fe3 O22 88.81(7) . 2_656 ?
O42 Fe3 O22 91.52(7) 2_656 2_656 ?
O11 Fe3 O22 177.73(6) . 2_656 ?
O2 Fe3 Fe2 134.58(4) 2_656 . ?
O1 Fe3 Fe2 39.41(4) . . ?
O3 Fe3 Fe2 41.94(4) . . ?
O42 Fe3 Fe2 133.91(5) 2_656 . ?
O11 Fe3 Fe2 78.94(5) . . ?
O22 Fe3 Fe2 98.92(6) 2_656 . ?
Fe1 O1 Fe2 118.76(8) . . ?
Fe1 O1 Fe3 138.94(7) . . ?
Fe2 O1 Fe3 99.61(7) . . ?
Fe3 O2 Fe1 124.40(8) 2_656 . ?
C1 O3 Fe2 122.26(13) . . ?
C1 O3 Fe3 141.23(13) . . ?
Fe2 O3 Fe3 95.49(7) . . ?
C11 O11 Fe3 126.99(15) . . ?
C11 O12 Fe2 124.63(15) . . ?
C21 O21 Fe1 133.10(15) . . ?
C21 O22 Fe3 133.36(16) . 2_656 ?
C31 O31 Fe1 132.32(15) . . ?
C31 O32 Fe2 129.15(16) . . ?
C41 O41 Fe1 133.29(14) . . ?
C41 O42 Fe3 133.79(14) . 2_656 ?
C51 O51 Fe1 135.37(15) . . ?
C51 O52 Fe2 124.07(14) . . ?
C4 N1 C5 110.88(19) . . ?
C4 N1 C2 111.08(19) . . ?
C5 N1 C2 107.9(2) . . ?
C4 N1 Fe2 112.04(16) . . ?
C5 N1 Fe2 111.65(14) . . ?
C2 N1 Fe2 102.97(13) . . ?
O3 C1 C3 108.78(18) . . ?
O3 C1 C2 106.67(17) . . ?
C3 C1 C2 109.3(2) . . ?
O3 C1 H1 110.7 . . ?
C3 C1 H1 110.7 . . ?
C2 C1 H1 110.7 . . ?
N1 C2 C1 109.37(19) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O11 C11 O12 125.6(2) . . ?
O11 C11 C12 116.3(2) . . ?
O12 C11 C12 118.1(2) . . ?
C17 C12 C13 119.2(2) . . ?
C17 C12 C11 120.8(2) . . ?
C13 C12 C11 120.1(2) . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C15 118.7(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 122.8(3) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C18 120.9(3) . . ?
C17 C16 C18 120.6(3) . . ?
C12 C17 C16 122.8(2) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O22 C21 O21 124.4(2) . . ?
O22 C21 C22 116.8(2) . . ?
O21 C21 C22 118.8(2) . . ?
C27 C22 C23 120.3(2) . . ?
C27 C22 C21 120.2(2) . . ?
C23 C22 C21 119.5(2) . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 118.4(2) . . ?
C25 C26 C28 121.3(3) . . ?
C27 C26 C28 120.2(3) . . ?
C22 C27 C26 119.1(2) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O32 C31 O31 126.1(2) . . ?
O32 C31 C32 117.2(2) . . ?
O31 C31 C32 116.7(2) . . ?
C37 C32 C33 118.3(2) . . ?
C37 C32 C31 121.3(2) . . ?
C33 C32 C31 120.4(2) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 116.7(3) . . ?
C35 C36 C38 122.6(3) . . ?
C37 C36 C38 120.5(3) . . ?
C32 C37 C36 122.3(3) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O42 C41 O41 125.8(2) . . ?
O42 C41 C42 116.2(2) . . ?
O41 C41 C42 118.0(2) . . ?
C43 C42 C47 118.7(2) . . ?
C43 C42 C41 122.8(2) . . ?
C47 C42 C41 118.5(2) . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 H73 119.6 . . ?
C44 C43 H73 119.6 . . ?
C43 C44 C45 117.4(3) . . ?
C43 C44 H44 121.3 . . ?
C45 C44 H44 121.3 . . ?
C44 C45 C46 126.5(3) . . ?
C44 C45 H45 116.7 . . ?
C46 C45 H45 116.7 . . ?
C47 C46 C45 111.6(3) . . ?
C47 C46 C48 121.3(3) . . ?
C45 C46 C48 126.9(3) . . ?
C46 C47 C42 124.7(2) . . ?
C46 C47 H47 117.6 . . ?
C42 C47 H47 117.6 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O51 C51 O52 126.7(2) . . ?
O51 C51 C52 117.1(2) . . ?
O52 C51 C52 116.06(19) . . ?
C57 C52 C53 118.3(2) . . ?
C57 C52 C51 121.9(2) . . ?
C53 C52 C51 119.5(2) . . ?
C54 C53 C52 121.4(2) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 119.2(2) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 121.2(2) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 118.2(2) . . ?
C55 C56 C58 121.3(2) . . ?
C57 C56 C58 120.5(2) . . ?
C52 C57 C56 121.6(2) . . ?
C52 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl2 C6 Cl1 127.2(5) . . ?
Cl2 C6 H6A 105.5 . . ?
Cl1 C6 H6A 105.5 . . ?
Cl2 C6 H6B 105.5 . . ?
Cl1 C6 H6B 105.5 . . ?
H6A C6 H6B 106.1 . . ?

_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.875
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.039

data_c21.017_orhl49_complex_1
_database_code_depnum_ccdc_archive 'CCDC 787754'
#TrackingRef 'ECSanudoCIFsNJCMS.cif'

_audit_creation_method           SHELXL-97
_publ_section_exptl_refinement   
;
The structure was solved by direct methods.
Data collection and processing was carried
out to 0.8 angstrom.
The asymmetric unit contains one Fe6 molecule
and two chloroform molecules.
The atom list does not match the unit cell contents
because hydrogens were not included on the
bridging hydroxides.
All non-H atoms were refined anistropically.
All hydrogens modelled were included in
calculated positions using the riding model.
;

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H58 Cl6 Fe6 N2 O26'
_chemical_formula_weight         1434.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6137(6)
_cell_length_b                   12.1476(7)
_cell_length_c                   12.7323(8)
_cell_angle_alpha                82.799(5)
_cell_angle_beta                 80.978(5)
_cell_angle_gamma                78.045(5)
_cell_volume                     1430.02(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6076
_cell_measurement_theta_min      2.5399
_cell_measurement_theta_max      28.5954

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_T_max  0.7099
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14158
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5771
_reflns_number_gt                3505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^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_number_reflns         5771
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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 0.30168(6) 0.65628(5) 0.00242(5) 0.01503(16) Uani 1 1 d . . .
Fe2 Fe 0.24292(6) 0.70991(5) 0.22576(5) 0.01469(16) Uani 1 1 d . . .
Fe3 Fe 0.49516(6) 0.48922(5) 0.20647(5) 0.01382(16) Uani 1 1 d . . .
O1 O 0.3521(3) 0.5933(2) 0.1445(2) 0.0118(6) Uani 1 1 d . . .
O2 O 0.3784(3) 0.5186(2) -0.0686(2) 0.0134(6) Uani 1 1 d . . .
O4 O 0.4013(3) 0.3552(2) 0.1910(2) 0.0177(7) Uani 1 1 d . . .
O6 O 0.6559(3) 0.3703(2) 0.2680(2) 0.0181(7) Uani 1 1 d . . .
O7 O 0.1111(3) 0.6057(2) 0.0493(2) 0.0180(7) Uani 1 1 d . . .
O8 O 0.0637(3) 0.6468(2) 0.2203(2) 0.0168(6) Uani 1 1 d . . .
O9 O 0.4188(3) 0.7720(2) 0.2431(2) 0.0188(7) Uani 1 1 d . . .
O10 O 0.5853(3) 0.6129(2) 0.2460(2) 0.0170(6) Uani 1 1 d . . .
O11 O 0.2360(3) 0.6417(2) 0.3770(2) 0.0193(7) Uani 1 1 d . . .
O12 O 0.3877(3) 0.4772(2) 0.3583(2) 0.0182(7) Uani 1 1 d . . .
O13 O 0.2326(3) 0.7919(2) 0.0814(2) 0.0155(6) Uani 1 1 d . . .
N1 N 0.1169(3) 0.8779(3) 0.2658(3) 0.0168(8) Uani 1 1 d . . .
O3 O 0.5003(3) 0.2926(2) 0.0334(2) 0.0201(7) Uani 1 1 d . . .
C2 C 0.2927(5) 0.2290(4) 0.1193(4) 0.0334(12) Uani 1 1 d . . .
H2A H 0.2547 0.2096 0.1938 0.050 Uiso 1 1 calc R . .
H2B H 0.3334 0.1595 0.0848 0.050 Uiso 1 1 calc R . .
H2C H 0.2151 0.2735 0.0816 0.050 Uiso 1 1 calc R . .
O5 O 0.7657(3) 0.2662(2) 0.1352(2) 0.0200(7) Uani 1 1 d . . .
C4 C 0.8592(5) 0.2318(3) 0.2997(4) 0.0264(11) Uani 1 1 d . . .
H4A H 0.8619 0.2779 0.3570 0.040 Uiso 1 1 calc R . .
H4B H 0.9546 0.2157 0.2580 0.040 Uiso 1 1 calc R . .
H4C H 0.8304 0.1606 0.3309 0.040 Uiso 1 1 calc R . .
C5 C 0.0455(4) 0.5981(3) 0.1426(4) 0.0197(10) Uani 1 1 d . . .
C6 C -0.0639(5) 0.5207(4) 0.1669(4) 0.0322(12) Uani 1 1 d . . .
H6A H -0.1032 0.5157 0.1015 0.048 Uiso 1 1 calc R . .
H6B H -0.1417 0.5514 0.2210 0.048 Uiso 1 1 calc R . .
H6C H -0.0171 0.4452 0.1940 0.048 Uiso 1 1 calc R . .
C7 C 0.5453(5) 0.7195(3) 0.2412(3) 0.0164(9) Uani 1 1 d . . .
C8 C 0.6616(5) 0.7873(4) 0.2311(4) 0.0278(11) Uani 1 1 d . . .
H8A H 0.7114 0.7892 0.1577 0.042 Uiso 1 1 calc R . .
H8B H 0.7302 0.7524 0.2806 0.042 Uiso 1 1 calc R . .
H8C H 0.6192 0.8646 0.2483 0.042 Uiso 1 1 calc R . .
C9 C 0.2949(4) 0.5426(4) 0.4119(3) 0.0168(10) Uani 1 1 d . . .
C10 C 0.2502(5) 0.5054(4) 0.5266(4) 0.0271(11) Uani 1 1 d . . .
H10A H 0.3022 0.4286 0.5443 0.041 Uiso 1 1 calc R . .
H10B H 0.1468 0.5062 0.5383 0.041 Uiso 1 1 calc R . .
H10C H 0.2724 0.5569 0.5722 0.041 Uiso 1 1 calc R . .
C11 C 0.2440(5) 0.9693(4) -0.0257(4) 0.0267(11) Uani 1 1 d . . .
H11A H 0.2449 0.9345 -0.0913 0.040 Uiso 1 1 calc R . .
H11B H 0.3428 0.9656 -0.0128 0.040 Uiso 1 1 calc R . .
H11C H 0.1949 1.0484 -0.0333 0.040 Uiso 1 1 calc R . .
C12 C 0.1658(5) 0.9064(3) 0.0675(4) 0.0227(10) Uani 1 1 d . . .
H12A H 0.0656 0.9103 0.0529 0.027 Uiso 1 1 calc R . .
C13 C 0.1588(5) 0.9555(4) 0.1720(4) 0.0223(10) Uani 1 1 d . . .
H13A H 0.2538 0.9722 0.1774 0.027 Uiso 1 1 calc R . .
H13B H 0.0884 1.0277 0.1727 0.027 Uiso 1 1 calc R . .
C14 C -0.0378(5) 0.8782(4) 0.2777(4) 0.0262(11) Uani 1 1 d . . .
H14A H -0.0916 0.9528 0.2953 0.039 Uiso 1 1 calc R . .
H14B H -0.0620 0.8208 0.3352 0.039 Uiso 1 1 calc R . .
H14C H -0.0628 0.8610 0.2107 0.039 Uiso 1 1 calc R . .
C15 C 0.1502(5) 0.9138(4) 0.3644(4) 0.0288(11) Uani 1 1 d . . .
H15A H 0.0914 0.9881 0.3777 0.043 Uiso 1 1 calc R . .
H15B H 0.2520 0.9184 0.3559 0.043 Uiso 1 1 calc R . .
H15C H 0.1293 0.8587 0.4249 0.043 Uiso 1 1 calc R . .
C16 C 0.4386(5) 0.2026(4) 0.4045(4) 0.0303(12) Uani 1 1 d . . .
H16A H 0.4313 0.2758 0.3581 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.53376(15) 0.21006(11) 0.50947(10) 0.0428(3) Uani 1 1 d . . .
Cl2 Cl 0.52904(16) 0.09237(11) 0.32634(12) 0.0483(4) Uani 1 1 d . . .
Cl3 Cl 0.26436(16) 0.18070(13) 0.45478(12) 0.0549(4) Uani 1 1 d . . .
C1 C 0.4070(4) 0.2965(3) 0.1158(4) 0.0189(10) Uani 1 1 d . . .
C3 C 0.7528(4) 0.2951(3) 0.2280(4) 0.0191(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0153(3) 0.0164(3) 0.0136(4) -0.0008(3) -0.0021(3) -0.0038(3)
Fe2 0.0138(3) 0.0164(3) 0.0147(3) -0.0021(3) -0.0026(3) -0.0040(2)
Fe3 0.0129(3) 0.0151(3) 0.0136(3) -0.0013(3) -0.0013(2) -0.0034(2)
O1 0.0098(15) 0.0126(14) 0.0127(16) -0.0020(12) -0.0024(12) -0.0001(11)
O2 0.0142(15) 0.0151(14) 0.0112(16) -0.0012(12) -0.0013(12) -0.0040(12)
O4 0.0216(17) 0.0172(15) 0.0167(17) -0.0026(13) -0.0005(13) -0.0104(13)
O6 0.0133(16) 0.0203(15) 0.0206(17) -0.0030(13) -0.0034(13) -0.0013(13)
O7 0.0115(16) 0.0250(16) 0.0189(18) -0.0068(13) -0.0010(13) -0.0047(12)
O8 0.0131(15) 0.0215(15) 0.0179(17) -0.0053(13) -0.0015(12) -0.0062(12)
O9 0.0163(17) 0.0170(15) 0.0243(18) -0.0036(13) -0.0058(13) -0.0026(13)
O10 0.0165(16) 0.0156(15) 0.0200(17) -0.0074(13) -0.0049(13) -0.0002(12)
O11 0.0248(17) 0.0150(15) 0.0157(17) -0.0026(13) 0.0017(13) -0.0007(13)
O12 0.0149(16) 0.0230(16) 0.0144(17) -0.0023(13) 0.0031(13) -0.0021(13)
O13 0.0200(16) 0.0121(14) 0.0136(16) -0.0012(12) -0.0049(12) 0.0007(12)
N1 0.0126(19) 0.0172(18) 0.022(2) -0.0058(16) -0.0010(16) -0.0044(15)
O3 0.0214(17) 0.0216(16) 0.0184(17) -0.0062(13) 0.0007(14) -0.0069(13)
C2 0.033(3) 0.046(3) 0.028(3) -0.010(2) 0.004(2) -0.027(2)
O5 0.0250(18) 0.0138(15) 0.0196(18) -0.0023(13) -0.0061(14) 0.0024(13)
C4 0.028(3) 0.020(2) 0.028(3) -0.002(2) -0.009(2) 0.006(2)
C5 0.018(2) 0.019(2) 0.023(3) -0.006(2) -0.002(2) -0.0026(19)
C6 0.021(3) 0.040(3) 0.039(3) -0.012(2) 0.002(2) -0.014(2)
C7 0.021(2) 0.020(2) 0.011(2) -0.0035(18) -0.0027(18) -0.0069(19)
C8 0.024(3) 0.024(2) 0.036(3) -0.003(2) 0.001(2) -0.009(2)
C9 0.012(2) 0.027(2) 0.015(2) -0.003(2) -0.0034(18) -0.0088(19)
C10 0.037(3) 0.021(2) 0.021(3) -0.003(2) 0.002(2) -0.004(2)
C11 0.033(3) 0.023(2) 0.024(3) -0.005(2) 0.002(2) -0.006(2)
C12 0.023(3) 0.017(2) 0.027(3) -0.002(2) -0.005(2) 0.0000(19)
C13 0.019(2) 0.021(2) 0.028(3) -0.004(2) -0.006(2) -0.0023(19)
C14 0.021(3) 0.024(2) 0.033(3) -0.010(2) 0.003(2) -0.001(2)
C15 0.034(3) 0.024(3) 0.028(3) -0.009(2) -0.005(2) 0.000(2)
C16 0.039(3) 0.029(3) 0.022(3) 0.000(2) -0.001(2) -0.009(2)
Cl1 0.0518(9) 0.0501(8) 0.0252(7) 0.0008(6) -0.0134(6) -0.0035(7)
Cl2 0.0657(10) 0.0299(7) 0.0458(9) -0.0118(6) 0.0018(7) -0.0039(7)
Cl3 0.0513(9) 0.0743(10) 0.0459(9) -0.0144(8) 0.0128(7) -0.0371(8)
C1 0.019(2) 0.019(2) 0.017(3) 0.004(2) -0.003(2) -0.0049(19)
C3 0.015(2) 0.019(2) 0.025(3) 0.000(2) -0.004(2) -0.0063(19)

_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 O2 1.954(3) . ?
Fe1 O1 1.967(3) . ?
Fe1 O13 1.980(3) . ?
Fe1 O5 2.017(3) 2_665 ?
Fe1 O7 2.030(3) . ?
Fe1 O3 2.090(3) 2_665 ?
Fe1 Fe2 2.9390(9) . ?
Fe2 O1 1.894(3) . ?
Fe2 O13 1.984(3) . ?
Fe2 O11 1.995(3) . ?
Fe2 O8 2.040(3) . ?
Fe2 O9 2.040(3) . ?
Fe2 N1 2.221(3) . ?
Fe3 O1 1.866(3) . ?
Fe3 O2 1.974(3) 2_665 ?
Fe3 O10 2.032(3) . ?
Fe3 O12 2.047(3) . ?
Fe3 O4 2.062(3) . ?
Fe3 O6 2.064(3) . ?
O2 Fe3 1.974(3) 2_665 ?
O4 C1 1.251(5) . ?
O6 C3 1.256(5) . ?
O7 C5 1.256(5) . ?
O8 C5 1.266(5) . ?
O9 C7 1.249(5) . ?
O10 C7 1.268(5) . ?
O11 C9 1.277(5) . ?
O12 C9 1.243(5) . ?
O13 C12 1.408(5) . ?
N1 C14 1.470(5) . ?
N1 C15 1.481(5) . ?
N1 C13 1.484(5) . ?
O3 C1 1.267(5) . ?
O3 Fe1 2.090(3) 2_665 ?
C2 C1 1.494(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O5 C3 1.255(5) . ?
O5 Fe1 2.017(3) 2_665 ?
C4 C3 1.504(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.524(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.502(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.496(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.512(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(6) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Cl1 1.755(5) . ?
C16 Cl3 1.758(5) . ?
C16 Cl2 1.766(5) . ?
C16 H16A 1.0000 . ?

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
O2 Fe1 O1 96.50(11) . . ?
O2 Fe1 O13 176.24(11) . . ?
O1 Fe1 O13 80.04(11) . . ?
O2 Fe1 O5 89.29(11) . 2_665 ?
O1 Fe1 O5 173.81(11) . 2_665 ?
O13 Fe1 O5 94.22(11) . 2_665 ?
O2 Fe1 O7 90.71(11) . . ?
O1 Fe1 O7 86.84(11) . . ?
O13 Fe1 O7 90.59(11) . . ?
O5 Fe1 O7 90.91(12) 2_665 . ?
O2 Fe1 O3 91.19(11) . 2_665 ?
O1 Fe1 O3 88.99(11) . 2_665 ?
O13 Fe1 O3 87.27(11) . 2_665 ?
O5 Fe1 O3 93.09(12) 2_665 2_665 ?
O7 Fe1 O3 175.59(11) . 2_665 ?
O2 Fe1 Fe2 134.74(8) . . ?
O1 Fe1 Fe2 39.53(7) . . ?
O13 Fe1 Fe2 42.20(8) . . ?
O5 Fe1 Fe2 134.34(8) 2_665 . ?
O7 Fe1 Fe2 79.21(8) . . ?
O3 Fe1 Fe2 96.65(8) 2_665 . ?
O1 Fe2 O13 81.70(11) . . ?
O1 Fe2 O11 104.65(11) . . ?
O13 Fe2 O11 173.51(11) . . ?
O1 Fe2 O8 89.00(11) . . ?
O13 Fe2 O8 91.97(11) . . ?
O11 Fe2 O8 86.84(11) . . ?
O1 Fe2 O9 93.37(11) . . ?
O13 Fe2 O9 91.77(11) . . ?
O11 Fe2 O9 89.24(11) . . ?
O8 Fe2 O9 175.83(12) . . ?
O1 Fe2 N1 160.42(12) . . ?
O13 Fe2 N1 78.77(12) . . ?
O11 Fe2 N1 94.91(12) . . ?
O8 Fe2 N1 93.02(11) . . ?
O9 Fe2 N1 85.89(11) . . ?
O1 Fe2 Fe1 41.36(8) . . ?
O13 Fe2 Fe1 42.09(7) . . ?
O11 Fe2 Fe1 143.66(8) . . ?
O8 Fe2 Fe1 81.29(8) . . ?
O9 Fe2 Fe1 102.75(9) . . ?
N1 Fe2 Fe1 119.80(9) . . ?
O1 Fe3 O2 91.59(11) . 2_665 ?
O1 Fe3 O10 92.63(11) . . ?
O2 Fe3 O10 91.31(11) 2_665 . ?
O1 Fe3 O12 97.31(11) . . ?
O2 Fe3 O12 171.04(11) 2_665 . ?
O10 Fe3 O12 89.34(11) . . ?
O1 Fe3 O4 92.25(11) . . ?
O2 Fe3 O4 95.90(11) 2_665 . ?
O10 Fe3 O4 171.18(11) . . ?
O12 Fe3 O4 82.75(11) . . ?
O1 Fe3 O6 177.15(12) . . ?
O2 Fe3 O6 86.08(11) 2_665 . ?
O10 Fe3 O6 89.06(11) . . ?
O12 Fe3 O6 84.99(11) . . ?
O4 Fe3 O6 86.37(11) . . ?
Fe3 O1 Fe2 118.21(14) . . ?
Fe3 O1 Fe1 139.82(15) . . ?
Fe2 O1 Fe1 99.12(11) . . ?
Fe1 O2 Fe3 124.97(13) . 2_665 ?
C1 O4 Fe3 133.0(3) . . ?
C3 O6 Fe3 133.5(3) . . ?
C5 O7 Fe1 127.1(3) . . ?
C5 O8 Fe2 123.7(3) . . ?
C7 O9 Fe2 127.6(3) . . ?
C7 O10 Fe3 132.0(3) . . ?
C9 O11 Fe2 127.9(3) . . ?
C9 O12 Fe3 134.4(3) . . ?
C12 O13 Fe1 141.6(3) . . ?
C12 O13 Fe2 121.5(3) . . ?
Fe1 O13 Fe2 95.71(11) . . ?
C14 N1 C15 108.6(3) . . ?
C14 N1 C13 110.4(3) . . ?
C15 N1 C13 110.2(3) . . ?
C14 N1 Fe2 110.6(2) . . ?
C15 N1 Fe2 113.4(3) . . ?
C13 N1 Fe2 103.6(2) . . ?
C1 O3 Fe1 132.7(3) . 2_665 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O5 Fe1 133.9(3) . 2_665 ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O7 C5 O8 126.3(4) . . ?
O7 C5 C6 117.7(4) . . ?
O8 C5 C6 116.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C7 O10 125.7(4) . . ?
O9 C7 C8 117.8(4) . . ?
O10 C7 C8 116.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C9 O11 124.7(4) . . ?
O12 C9 C10 118.6(4) . . ?
O11 C9 C10 116.7(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O13 C12 C13 107.1(3) . . ?
O13 C12 C11 111.4(4) . . ?
C13 C12 C11 112.7(3) . . ?
O13 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N1 C13 C12 112.3(3) . . ?
N1 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl1 C16 Cl3 110.5(3) . . ?
Cl1 C16 Cl2 110.6(3) . . ?
Cl3 C16 Cl2 109.7(2) . . ?
Cl1 C16 H16A 108.7 . . ?
Cl3 C16 H16A 108.7 . . ?
Cl2 C16 H16A 108.7 . . ?
O4 C1 O3 125.1(4) . . ?
O4 C1 C2 118.6(4) . . ?
O3 C1 C2 116.3(4) . . ?
O5 C3 O6 125.8(4) . . ?
O5 C3 C4 117.6(4) . . ?
O6 C3 C4 116.6(4) . . ?

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 Fe1 Fe2 O1 18.08(15) . . . . ?
O13 Fe1 Fe2 O1 -158.73(16) . . . . ?
O5 Fe1 Fe2 O1 178.80(16) 2_665 . . . ?
O7 Fe1 Fe2 O1 98.22(14) . . . . ?
O3 Fe1 Fe2 O1 -80.26(14) 2_665 . . . ?
O2 Fe1 Fe2 O13 176.81(16) . . . . ?
O1 Fe1 Fe2 O13 158.73(16) . . . . ?
O5 Fe1 Fe2 O13 -22.47(16) 2_665 . . . ?
O7 Fe1 Fe2 O13 -103.05(14) . . . . ?
O3 Fe1 Fe2 O13 78.47(14) 2_665 . . . ?
O2 Fe1 Fe2 O11 -8.00(18) . . . . ?
O1 Fe1 Fe2 O11 -26.07(18) . . . . ?
O13 Fe1 Fe2 O11 175.19(19) . . . . ?
O5 Fe1 Fe2 O11 152.73(18) 2_665 . . . ?
O7 Fe1 Fe2 O11 72.14(16) . . . . ?
O3 Fe1 Fe2 O11 -106.34(16) 2_665 . . . ?
O2 Fe1 Fe2 O8 -80.39(13) . . . . ?
O1 Fe1 Fe2 O8 -98.47(14) . . . . ?
O13 Fe1 Fe2 O8 102.79(14) . . . . ?
O5 Fe1 Fe2 O8 80.33(14) 2_665 . . . ?
O7 Fe1 Fe2 O8 -0.26(11) . . . . ?
O3 Fe1 Fe2 O8 -178.73(11) 2_665 . . . ?
O2 Fe1 Fe2 O9 98.54(13) . . . . ?
O1 Fe1 Fe2 O9 80.46(14) . . . . ?
O13 Fe1 Fe2 O9 -78.27(14) . . . . ?
O5 Fe1 Fe2 O9 -100.74(14) 2_665 . . . ?
O7 Fe1 Fe2 O9 178.68(11) . . . . ?
O3 Fe1 Fe2 O9 0.20(11) 2_665 . . . ?
O2 Fe1 Fe2 N1 -168.88(14) . . . . ?
O1 Fe1 Fe2 N1 173.04(15) . . . . ?
O13 Fe1 Fe2 N1 14.30(15) . . . . ?
O5 Fe1 Fe2 N1 -8.16(15) 2_665 . . . ?
O7 Fe1 Fe2 N1 -88.74(12) . . . . ?
O3 Fe1 Fe2 N1 92.78(12) 2_665 . . . ?
O2 Fe3 O1 Fe2 -143.23(14) 2_665 . . . ?
O10 Fe3 O1 Fe2 -51.85(15) . . . . ?
O12 Fe3 O1 Fe2 37.82(15) . . . . ?
O4 Fe3 O1 Fe2 120.80(14) . . . . ?
O6 Fe3 O1 Fe2 -178(98) . . . . ?
O2 Fe3 O1 Fe1 12.8(2) 2_665 . . . ?
O10 Fe3 O1 Fe1 104.2(2) . . . . ?
O12 Fe3 O1 Fe1 -166.1(2) . . . . ?
O4 Fe3 O1 Fe1 -83.1(2) . . . . ?
O6 Fe3 O1 Fe1 -22(2) . . . . ?
O13 Fe2 O1 Fe3 150.40(16) . . . . ?
O11 Fe2 O1 Fe3 -31.00(16) . . . . ?
O8 Fe2 O1 Fe3 -117.47(15) . . . . ?
O9 Fe2 O1 Fe3 59.10(15) . . . . ?
N1 Fe2 O1 Fe3 146.3(3) . . . . ?
Fe1 Fe2 O1 Fe3 164.6(2) . . . . ?
O13 Fe2 O1 Fe1 -14.22(10) . . . . ?
O11 Fe2 O1 Fe1 164.38(11) . . . . ?
O8 Fe2 O1 Fe1 77.91(12) . . . . ?
O9 Fe2 O1 Fe1 -105.52(12) . . . . ?
N1 Fe2 O1 Fe1 -18.3(4) . . . . ?
O2 Fe1 O1 Fe3 34.1(2) . . . . ?
O13 Fe1 O1 Fe3 -144.4(2) . . . . ?
O5 Fe1 O1 Fe3 -166.7(9) 2_665 . . . ?
O7 Fe1 O1 Fe3 124.4(2) . . . . ?
O3 Fe1 O1 Fe3 -57.0(2) 2_665 . . . ?
Fe2 Fe1 O1 Fe3 -158.8(3) . . . . ?
O2 Fe1 O1 Fe2 -167.18(11) . . . . ?
O13 Fe1 O1 Fe2 14.32(11) . . . . ?
O5 Fe1 O1 Fe2 -8.0(11) 2_665 . . . ?
O7 Fe1 O1 Fe2 -76.83(12) . . . . ?
O3 Fe1 O1 Fe2 101.73(12) 2_665 . . . ?
O1 Fe1 O2 Fe3 -131.81(16) . . . 2_665 ?
O13 Fe1 O2 Fe3 -108.6(17) . . . 2_665 ?
O5 Fe1 O2 Fe3 50.38(16) 2_665 . . 2_665 ?
O7 Fe1 O2 Fe3 141.29(16) . . . 2_665 ?
O3 Fe1 O2 Fe3 -42.69(17) 2_665 . . 2_665 ?
Fe2 Fe1 O2 Fe3 -143.28(10) . . . 2_665 ?
O1 Fe3 O4 C1 84.0(4) . . . . ?
O2 Fe3 O4 C1 -7.8(4) 2_665 . . . ?
O10 Fe3 O4 C1 -152.4(7) . . . . ?
O12 Fe3 O4 C1 -178.9(4) . . . . ?
O6 Fe3 O4 C1 -93.5(4) . . . . ?
O1 Fe3 O6 C3 8(2) . . . . ?
O2 Fe3 O6 C3 -26.8(3) 2_665 . . . ?
O10 Fe3 O6 C3 -118.2(4) . . . . ?
O12 Fe3 O6 C3 152.4(4) . . . . ?
O4 Fe3 O6 C3 69.4(4) . . . . ?
O2 Fe1 O7 C5 126.8(3) . . . . ?
O1 Fe1 O7 C5 30.3(3) . . . . ?
O13 Fe1 O7 C5 -49.7(3) . . . . ?
O5 Fe1 O7 C5 -143.9(3) 2_665 . . . ?
O3 Fe1 O7 C5 11.3(16) 2_665 . . . ?
Fe2 Fe1 O7 C5 -8.8(3) . . . . ?
O1 Fe2 O8 C5 -31.8(3) . . . . ?
O13 Fe2 O8 C5 49.8(3) . . . . ?
O11 Fe2 O8 C5 -136.6(3) . . . . ?
O9 Fe2 O8 C5 -156.6(15) . . . . ?
N1 Fe2 O8 C5 128.7(3) . . . . ?
Fe1 Fe2 O8 C5 9.0(3) . . . . ?
O1 Fe2 O9 C7 -26.2(3) . . . . ?
O13 Fe2 O9 C7 -108.0(3) . . . . ?
O11 Fe2 O9 C7 78.4(3) . . . . ?
O8 Fe2 O9 C7 98.4(16) . . . . ?
N1 Fe2 O9 C7 173.4(3) . . . . ?
Fe1 Fe2 O9 C7 -67.0(3) . . . . ?
O1 Fe3 O10 C7 7.6(4) . . . . ?
O2 Fe3 O10 C7 99.3(4) 2_665 . . . ?
O12 Fe3 O10 C7 -89.7(4) . . . . ?
O4 Fe3 O10 C7 -115.9(7) . . . . ?
O6 Fe3 O10 C7 -174.7(4) . . . . ?
O1 Fe2 O11 C9 1.6(3) . . . . ?
O13 Fe2 O11 C9 169.3(9) . . . . ?
O8 Fe2 O11 C9 89.7(3) . . . . ?
O9 Fe2 O11 C9 -91.7(3) . . . . ?
N1 Fe2 O11 C9 -177.5(3) . . . . ?
Fe1 Fe2 O11 C9 19.1(4) . . . . ?
O1 Fe3 O12 C9 -29.3(4) . . . . ?
O2 Fe3 O12 C9 157.5(6) 2_665 . . . ?
O10 Fe3 O12 C9 63.3(4) . . . . ?
O4 Fe3 O12 C9 -120.6(4) . . . . ?
O6 Fe3 O12 C9 152.4(4) . . . . ?
O2 Fe1 O13 C12 156.7(15) . . . . ?
O1 Fe1 O13 C12 -179.9(4) . . . . ?
O5 Fe1 O13 C12 -2.2(4) 2_665 . . . ?
O7 Fe1 O13 C12 -93.2(4) . . . . ?
O3 Fe1 O13 C12 90.7(4) 2_665 . . . ?
Fe2 Fe1 O13 C12 -166.3(5) . . . . ?
O2 Fe1 O13 Fe2 -37.0(17) . . . . ?
O1 Fe1 O13 Fe2 -13.55(10) . . . . ?
O5 Fe1 O13 Fe2 164.09(11) 2_665 . . . ?
O7 Fe1 O13 Fe2 73.14(12) . . . . ?
O3 Fe1 O13 Fe2 -103.01(12) 2_665 . . . ?
O1 Fe2 O13 C12 -175.9(3) . . . . ?
O11 Fe2 O13 C12 16.1(11) . . . . ?
O8 Fe2 O13 C12 95.4(3) . . . . ?
O9 Fe2 O13 C12 -82.7(3) . . . . ?
N1 Fe2 O13 C12 2.7(3) . . . . ?
Fe1 Fe2 O13 C12 170.1(3) . . . . ?
O1 Fe2 O13 Fe1 14.02(10) . . . . ?
O11 Fe2 O13 Fe1 -153.9(9) . . . . ?
O8 Fe2 O13 Fe1 -74.69(12) . . . . ?
O9 Fe2 O13 Fe1 107.17(12) . . . . ?
N1 Fe2 O13 Fe1 -167.37(13) . . . . ?
O1 Fe2 N1 C14 98.2(4) . . . . ?
O13 Fe2 N1 C14 94.1(3) . . . . ?
O11 Fe2 N1 C14 -84.4(3) . . . . ?
O8 Fe2 N1 C14 2.7(3) . . . . ?
O9 Fe2 N1 C14 -173.3(3) . . . . ?
Fe1 Fe2 N1 C14 84.4(3) . . . . ?
O1 Fe2 N1 C15 -139.6(3) . . . . ?
O13 Fe2 N1 C15 -143.7(3) . . . . ?
O11 Fe2 N1 C15 37.9(3) . . . . ?
O8 Fe2 N1 C15 124.9(3) . . . . ?
O9 Fe2 N1 C15 -51.0(3) . . . . ?
Fe1 Fe2 N1 C15 -153.4(2) . . . . ?
O1 Fe2 N1 C13 -20.1(5) . . . . ?
O13 Fe2 N1 C13 -24.2(2) . . . . ?
O11 Fe2 N1 C13 157.3(2) . . . . ?
O8 Fe2 N1 C13 -115.6(2) . . . . ?
O9 Fe2 N1 C13 68.4(2) . . . . ?
Fe1 Fe2 N1 C13 -34.0(3) . . . . ?
Fe1 O7 C5 O8 19.8(6) . . . . ?
Fe1 O7 C5 C6 -158.4(3) . . . . ?
Fe2 O8 C5 O7 -19.5(6) . . . . ?
Fe2 O8 C5 C6 158.7(3) . . . . ?
Fe2 O9 C7 O10 -12.7(6) . . . . ?
Fe2 O9 C7 C8 166.6(3) . . . . ?
Fe3 O10 C7 O9 25.1(6) . . . . ?
Fe3 O10 C7 C8 -154.2(3) . . . . ?
Fe3 O12 C9 O11 3.5(6) . . . . ?
Fe3 O12 C9 C10 -174.8(3) . . . . ?
Fe2 O11 C9 O12 12.8(6) . . . . ?
Fe2 O11 C9 C10 -168.8(3) . . . . ?
Fe1 O13 C12 C13 -176.4(3) . . . . ?
Fe2 O13 C12 C13 19.6(4) . . . . ?
Fe1 O13 C12 C11 -52.7(6) . . . . ?
Fe2 O13 C12 C11 143.4(3) . . . . ?
C14 N1 C13 C12 -75.8(4) . . . . ?
C15 N1 C13 C12 164.3(4) . . . . ?
Fe2 N1 C13 C12 42.7(4) . . . . ?
O13 C12 C13 N1 -42.2(5) . . . . ?
C11 C12 C13 N1 -165.1(4) . . . . ?
Fe3 O4 C1 O3 15.6(6) . . . . ?
Fe3 O4 C1 C2 -161.7(3) . . . . ?
Fe1 O3 C1 O4 15.3(6) 2_665 . . . ?
Fe1 O3 C1 C2 -167.4(3) 2_665 . . . ?
Fe1 O5 C3 O6 23.4(6) 2_665 . . . ?
Fe1 O5 C3 C4 -158.9(3) 2_665 . . . ?
Fe3 O6 C3 O5 -7.9(6) . . . . ?
Fe3 O6 C3 C4 174.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.119

data_nrhl9c2c_complex_2
_database_code_depnum_ccdc_archive 'CCDC 787755'
#TrackingRef 'ECSanudoCIFsNJCMS.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Fe6O2(OH)2(C6H5CO2)10(C5H12NO)2] 5(CHCl3)'
_chemical_formula_sum            'C85 H81 Cl15 Fe6 N2 O26'
_chemical_formula_weight         2405.00

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.155(5)
_cell_length_b                   16.130(3)
_cell_length_c                   27.693(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.01(3)
_cell_angle_gamma                90.00
_cell_volume                     10337(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6520
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4664
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_process_details   '(Blessing 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6745
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         22.74
_reflns_number_total             6745
_reflns_number_gt                4767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The structure was solved by direct methods. Data processing was carried out
to 0.9 angstroms. The asymmetric unit contains half an Fe6 molecule and two
and a half chloroform molecules, one of which (C2s, Cl4, Cl5, Cl6) is near a
symmetry element of the unit cell and disordered over two positions.
The thermal parameters of these solvent molecules are high but were not modelled
as they did not add any extra information to the structure.
Hydrogens were included in calculated positions using the riding model.
The unit cell contents and atom list do not match
because hydrogens weren't calculated for the
bridging hydroxides in the Fe6 molecule.
;

_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^)+(0.1494P)^2^+70.7912P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6745
_refine_ls_number_parameters     622
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2623
_refine_ls_wR_factor_gt          0.2224
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.120
_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 0.08688(5) 0.06701(8) 0.47838(4) 0.0343(4) Uani 1 1 d . . .
Fe2 Fe 0.15702(5) 0.07121(8) 0.56852(4) 0.0343(4) Uani 1 1 d . . .
Fe3 Fe 0.03144(5) -0.00323(8) 0.59191(4) 0.0330(4) Uani 1 1 d . . .
N1 N 0.2519(3) 0.0940(5) 0.5677(3) 0.0410(19) Uani 1 1 d . . .
O1 O 0.0793(2) 0.0491(4) 0.54826(19) 0.0333(14) Uani 1 1 d . . .
O2 O 0.0052(2) 0.0700(3) 0.4606(2) 0.0344(14) Uani 1 1 d . . .
O3 O 0.0887(2) 0.1927(4) 0.4915(2) 0.0399(15) Uani 1 1 d . . .
O4 O 0.1417(2) 0.1951(4) 0.5613(2) 0.0415(15) Uani 1 1 d . . .
O5 O 0.1756(3) -0.0499(4) 0.5832(2) 0.0428(15) Uani 1 1 d . . .
O6 O 0.0890(3) -0.0956(4) 0.6069(2) 0.0425(15) Uani 1 1 d . . .
O7 O 0.1548(2) 0.0919(4) 0.6394(2) 0.0423(15) Uani 1 1 d . . .
O8 O 0.0638(3) 0.0537(4) 0.6532(2) 0.0434(16) Uani 1 1 d . . .
O9 O -0.0234(2) -0.0628(4) 0.6371(2) 0.0401(15) Uani 1 1 d . . .
O11 O -0.0267(3) 0.0923(4) 0.5899(2) 0.0400(15) Uani 1 1 d . . .
O13 O 0.1700(2) 0.0609(4) 0.4990(2) 0.0375(15) Uani 1 1 d . . .
C1 C 0.1108(4) 0.2285(6) 0.5284(3) 0.039(2) Uani 1 1 d . . .
C2 C 0.0979(4) 0.3185(6) 0.5339(4) 0.047(2) Uani 1 1 d . . .
C3 C 0.0730(4) 0.3635(6) 0.4952(4) 0.051(3) Uani 1 1 d . . .
H3A H 0.0625 0.3369 0.4664 0.061 Uiso 1 1 calc R . .
C4 C 0.0642(4) 0.4474(7) 0.5000(5) 0.060(3) Uani 1 1 d . . .
H4A H 0.0483 0.4775 0.4741 0.071 Uiso 1 1 calc R . .
C5 C 0.0782(5) 0.4868(7) 0.5420(6) 0.074(4) Uani 1 1 d . . .
H5A H 0.0718 0.5435 0.5447 0.088 Uiso 1 1 calc R . .
C6 C 0.1020(5) 0.4432(8) 0.5809(5) 0.073(4) Uani 1 1 d . . .
H6A H 0.1106 0.4704 0.6099 0.087 Uiso 1 1 calc R . .
C7 C 0.1132(4) 0.3591(7) 0.5768(4) 0.059(3) Uani 1 1 d . . .
H7A H 0.1306 0.3302 0.6025 0.071 Uiso 1 1 calc R . .
C8 C 0.1408(4) -0.1052(6) 0.5978(3) 0.040(2) Uani 1 1 d . . .
C9 C 0.1651(5) -0.1910(6) 0.6057(3) 0.051(3) Uani 1 1 d . . .
C10 C 0.2217(5) -0.2079(8) 0.5968(4) 0.063(3) Uani 1 1 d . . .
H10A H 0.2461 -0.1668 0.5857 0.076 Uiso 1 1 calc R . .
C11 C 0.2417(7) -0.2873(10) 0.6049(5) 0.089(5) Uani 1 1 d . . .
H11A H 0.2798 -0.3003 0.5985 0.107 Uiso 1 1 calc R . .
C12 C 0.2067(10) -0.3464(9) 0.6220(4) 0.102(6) Uani 1 1 d . . .
H12A H 0.2217 -0.3988 0.6287 0.122 Uiso 1 1 calc R . .
C13 C 0.1500(8) -0.3309(8) 0.6295(5) 0.085(4) Uani 1 1 d . . .
H13A H 0.1255 -0.3727 0.6397 0.102 Uiso 1 1 calc R . .
C14 C 0.1305(6) -0.2537(7) 0.6219(4) 0.064(3) Uani 1 1 d . . .
H14A H 0.0921 -0.2419 0.6278 0.077 Uiso 1 1 calc R . .
C15 C 0.1121(4) 0.0837(5) 0.6659(3) 0.037(2) Uani 1 1 d . . .
C16 C 0.1196(4) 0.1101(6) 0.7174(3) 0.045(2) Uani 1 1 d . . .
C17 C 0.1669(5) 0.1564(9) 0.7332(4) 0.082(4) Uani 1 1 d . . .
H17A H 0.1945 0.1728 0.7116 0.098 Uiso 1 1 calc R . .
C18 C 0.1726(6) 0.1781(11) 0.7817(5) 0.105(6) Uani 1 1 d . . .
H18A H 0.2043 0.2093 0.7924 0.126 Uiso 1 1 calc R . .
C19 C 0.1329(6) 0.1546(11) 0.8133(4) 0.101(6) Uani 1 1 d . . .
H19A H 0.1383 0.1678 0.8458 0.121 Uiso 1 1 calc R . .
C20 C 0.0851(5) 0.1119(9) 0.7983(4) 0.077(4) Uani 1 1 d . . .
H20A H 0.0566 0.0988 0.8198 0.092 Uiso 1 1 calc R . .
C21 C 0.0795(5) 0.0883(8) 0.7509(4) 0.062(3) Uani 1 1 d . . .
H21A H 0.0477 0.0566 0.7409 0.074 Uiso 1 1 calc R . .
C22 C -0.0733(4) -0.0920(6) 0.6304(3) 0.037(2) Uani 1 1 d . . .
C23 C -0.0993(4) -0.1351(6) 0.6722(3) 0.043(2) Uani 1 1 d . . .
C24 C -0.0750(5) -0.1278(7) 0.7179(3) 0.059(3) Uani 1 1 d . . .
H24A H -0.0418 -0.0962 0.7229 0.071 Uiso 1 1 calc R . .
C25 C -0.0992(5) -0.1668(9) 0.7562(4) 0.081(4) Uani 1 1 d . . .
H25A H -0.0833 -0.1604 0.7873 0.098 Uiso 1 1 calc R . .
C26 C -0.1474(6) -0.2155(10) 0.7481(5) 0.094(5) Uani 1 1 d . . .
H26A H -0.1633 -0.2435 0.7738 0.112 Uiso 1 1 calc R . .
C27 C -0.1713(5) -0.2231(9) 0.7043(4) 0.087(4) Uani 1 1 d . . .
H27A H -0.2033 -0.2574 0.6996 0.105 Uiso 1 1 calc R . .
C28 C -0.1501(5) -0.1815(8) 0.6653(4) 0.064(3) Uani 1 1 d . . .
H28A H -0.1690 -0.1842 0.6352 0.077 Uiso 1 1 calc R . .
C29 C -0.0653(4) 0.1105(6) 0.5591(3) 0.037(2) Uani 1 1 d . . .
C30 C -0.0841(4) 0.1980(6) 0.5563(3) 0.036(2) Uani 1 1 d . . .
C31 C -0.0585(5) 0.2589(6) 0.5849(4) 0.054(3) Uani 1 1 d . . .
H31A H -0.0285 0.2450 0.6066 0.065 Uiso 1 1 calc R . .
C32 C -0.0770(6) 0.3404(7) 0.5814(5) 0.079(4) Uani 1 1 d . . .
H32A H -0.0597 0.3811 0.6007 0.095 Uiso 1 1 calc R . .
C33 C -0.1212(5) 0.3606(7) 0.5492(5) 0.068(3) Uani 1 1 d . . .
H33A H -0.1341 0.4151 0.5473 0.082 Uiso 1 1 calc R . .
C34 C -0.1463(5) 0.3020(8) 0.5201(4) 0.071(3) Uani 1 1 d . . .
H34A H -0.1753 0.3171 0.4977 0.085 Uiso 1 1 calc R . .
C35 C -0.1293(4) 0.2216(6) 0.5234(4) 0.050(3) Uani 1 1 d . . .
H35A H -0.1475 0.1817 0.5039 0.060 Uiso 1 1 calc R . .
C36 C 0.2354(5) 0.0185(9) 0.4377(4) 0.071(4) Uani 1 1 d . . .
H36A H 0.2080 0.0324 0.4121 0.107 Uiso 1 1 calc R . .
H36B H 0.2306 -0.0385 0.4466 0.107 Uiso 1 1 calc R . .
H36C H 0.2739 0.0268 0.4268 0.107 Uiso 1 1 calc R . .
C37 C 0.2258(4) 0.0731(6) 0.4807(3) 0.044(2) Uani 1 1 d . . .
H37A H 0.2299 0.1312 0.4712 0.053 Uiso 1 1 calc R . .
C38 C 0.2680(4) 0.0542(7) 0.5217(3) 0.048(2) Uani 1 1 d . . .
H38A H 0.2700 -0.0053 0.5263 0.057 Uiso 1 1 calc R . .
H38B H 0.3061 0.0733 0.5133 0.057 Uiso 1 1 calc R . .
C39 C 0.2664(5) 0.1818(7) 0.5672(4) 0.061(3) Uani 1 1 d . . .
H39A H 0.3076 0.1881 0.5667 0.092 Uiso 1 1 calc R . .
H39B H 0.2523 0.2079 0.5956 0.092 Uiso 1 1 calc R . .
H39C H 0.2489 0.2072 0.5390 0.092 Uiso 1 1 calc R . .
C40 C 0.2849(5) 0.0550(8) 0.6088(4) 0.062(3) Uani 1 1 d . . .
H40A H 0.3253 0.0671 0.6063 0.093 Uiso 1 1 calc R . .
H40B H 0.2792 -0.0039 0.6080 0.093 Uiso 1 1 calc R . .
H40C H 0.2715 0.0766 0.6387 0.093 Uiso 1 1 calc R . .
C1S C 0.7694(9) 0.4787(12) 0.7576(6) 0.141(8) Uani 1 1 d D . .
H41A H 0.7313 0.5019 0.7638 0.170 Uiso 1 1 calc R . .
Cl1 Cl 0.8148(2) 0.5568(3) 0.74746(18) 0.1250(16) Uani 1 1 d D . .
Cl2 Cl 0.7929(4) 0.4206(5) 0.8089(2) 0.203(4) Uani 1 1 d D . .
Cl3 Cl 0.7626(5) 0.4108(4) 0.70867(19) 0.245(5) Uani 1 1 d D . .
C3S C 0.0341(12) 0.355(2) 0.3188(10) 0.28(2) Uani 1 1 d D . .
H43A H 0.0509 0.3113 0.2990 0.333 Uiso 1 1 calc R . .
Cl9 Cl 0.0723(16) 0.441(2) 0.3240(19) 0.91(5) Uani 1 1 d D . .
Cl7 Cl -0.0343(10) 0.3895(14) 0.2991(7) 0.56(2) Uani 1 1 d D . .
Cl8 Cl 0.0159(10) 0.325(2) 0.3774(7) 0.87(5) Uani 1 1 d D . .
C2S C 0.9688(15) 0.3072(18) 0.7367(12) 0.22(4) Uani 0.50 1 d PD A -1
H2S H 0.9523 0.2529 0.7283 0.259 Uiso 0.50 1 calc PR A -1
Cl4 Cl 0.9657(7) 0.3242(16) 0.7938(11) 0.31(2) Uani 0.50 1 d PD A -1
Cl5 Cl 0.9212(9) 0.3873(15) 0.7191(8) 0.254(9) Uani 0.50 1 d PD A -1
Cl6 Cl 1.0215(14) 0.335(2) 0.6965(6) 0.53(5) Uani 0.50 1 d PD A -1
O10 O -0.1034(3) -0.0884(4) 0.5911(2) 0.0417(15) Uani 1 1 d . . .
O12 O -0.0892(3) 0.0602(4) 0.5298(2) 0.0441(16) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0354(8) 0.0403(8) 0.0268(7) 0.0009(6) -0.0029(5) -0.0048(5)
Fe2 0.0324(7) 0.0432(8) 0.0271(7) -0.0006(6) -0.0023(5) -0.0028(5)
Fe3 0.0327(7) 0.0394(8) 0.0266(7) 0.0017(6) -0.0035(5) -0.0037(5)
N1 0.039(4) 0.055(5) 0.029(4) 0.005(4) -0.008(3) -0.003(4)
O1 0.037(3) 0.038(4) 0.024(3) 0.005(3) -0.003(2) -0.007(3)
O2 0.037(3) 0.037(3) 0.029(3) 0.000(3) -0.002(2) -0.005(3)
O3 0.045(4) 0.039(4) 0.034(3) 0.000(3) -0.006(3) -0.004(3)
O4 0.039(3) 0.045(4) 0.040(4) -0.003(3) -0.008(3) -0.005(3)
O5 0.040(4) 0.052(4) 0.037(4) 0.010(3) 0.002(3) 0.006(3)
O6 0.036(4) 0.044(4) 0.048(4) 0.010(3) -0.002(3) 0.002(3)
O7 0.033(3) 0.065(4) 0.029(3) -0.005(3) 0.000(3) -0.003(3)
O8 0.043(4) 0.055(4) 0.031(3) -0.001(3) -0.009(3) -0.007(3)
O9 0.038(4) 0.050(4) 0.032(3) 0.004(3) -0.005(3) -0.010(3)
O11 0.042(4) 0.045(4) 0.032(3) -0.003(3) -0.006(3) 0.000(3)
O13 0.033(3) 0.054(4) 0.026(3) 0.000(3) -0.001(2) -0.005(3)
C1 0.038(5) 0.038(6) 0.042(6) 0.005(5) 0.006(4) -0.006(4)
C2 0.026(5) 0.056(7) 0.058(6) -0.002(5) -0.001(4) -0.002(4)
C3 0.038(5) 0.047(7) 0.067(7) 0.002(5) -0.004(5) 0.000(5)
C4 0.044(6) 0.051(8) 0.083(9) 0.005(6) -0.004(6) 0.002(5)
C5 0.049(7) 0.043(7) 0.129(12) -0.006(8) -0.006(7) 0.006(5)
C6 0.076(8) 0.059(8) 0.082(9) -0.027(7) -0.010(7) -0.003(6)
C7 0.058(7) 0.049(7) 0.068(8) -0.012(6) -0.018(5) 0.001(5)
C8 0.050(6) 0.043(6) 0.025(5) -0.001(4) -0.006(4) 0.007(5)
C9 0.076(7) 0.051(7) 0.023(5) 0.002(4) -0.015(5) 0.014(6)
C10 0.055(7) 0.080(9) 0.054(7) 0.001(6) -0.006(5) 0.033(6)
C11 0.122(12) 0.095(11) 0.050(7) 0.003(8) 0.004(7) 0.059(10)
C12 0.207(19) 0.064(10) 0.034(7) 0.014(7) -0.003(9) 0.046(12)
C13 0.153(14) 0.042(8) 0.063(8) -0.001(6) 0.023(9) 0.008(8)
C14 0.104(9) 0.035(7) 0.055(7) 0.002(5) 0.012(6) 0.006(6)
C15 0.050(6) 0.035(5) 0.024(5) 0.001(4) -0.011(4) 0.003(4)
C16 0.039(5) 0.056(6) 0.038(5) -0.001(5) 0.000(4) -0.006(4)
C17 0.065(7) 0.130(12) 0.051(7) -0.028(7) 0.009(6) -0.042(8)
C18 0.080(9) 0.174(16) 0.061(8) -0.056(9) 0.011(7) -0.062(10)
C19 0.084(9) 0.186(16) 0.034(7) -0.044(8) 0.010(6) -0.048(10)
C20 0.060(7) 0.137(12) 0.034(6) -0.007(7) 0.006(5) -0.026(7)
C21 0.059(7) 0.086(9) 0.041(6) -0.002(6) 0.001(5) -0.021(6)
C22 0.035(5) 0.043(6) 0.033(5) -0.003(4) -0.004(4) -0.002(4)
C23 0.046(5) 0.050(6) 0.034(5) 0.014(4) 0.003(4) -0.004(5)
C24 0.059(6) 0.084(8) 0.035(6) 0.020(6) 0.000(5) -0.013(6)
C25 0.070(8) 0.127(12) 0.046(7) 0.037(7) -0.009(6) -0.030(8)
C26 0.098(10) 0.130(13) 0.053(8) 0.037(8) 0.010(7) -0.040(9)
C27 0.076(8) 0.124(12) 0.060(8) 0.030(8) -0.015(6) -0.050(8)
C28 0.060(7) 0.089(9) 0.042(6) 0.019(6) -0.006(5) -0.029(6)
C29 0.036(5) 0.042(6) 0.033(5) 0.003(4) 0.000(4) 0.001(4)
C30 0.040(5) 0.043(6) 0.025(4) 0.007(4) 0.001(4) 0.006(4)
C31 0.064(7) 0.042(7) 0.056(7) -0.001(5) -0.012(5) 0.002(5)
C32 0.082(9) 0.044(7) 0.109(11) -0.015(7) -0.017(8) 0.003(6)
C33 0.077(8) 0.043(7) 0.085(9) 0.004(6) 0.005(7) 0.009(6)
C34 0.078(8) 0.065(9) 0.068(8) 0.000(7) -0.012(6) 0.021(7)
C35 0.053(6) 0.049(7) 0.048(6) -0.005(5) -0.009(5) 0.005(5)
C36 0.047(6) 0.129(12) 0.037(6) -0.031(7) 0.000(5) 0.006(6)
C37 0.044(6) 0.052(6) 0.038(5) 0.001(5) 0.005(4) -0.015(4)
C38 0.041(5) 0.060(7) 0.042(6) -0.009(5) 0.004(4) 0.001(5)
C39 0.054(6) 0.066(8) 0.064(7) -0.011(6) 0.002(5) -0.017(5)
C40 0.050(6) 0.091(9) 0.045(6) 0.012(6) -0.013(5) -0.001(6)
C1S 0.133(16) 0.21(2) 0.082(12) 0.007(13) 0.007(10) -0.064(15)
Cl1 0.142(4) 0.126(4) 0.107(3) -0.008(3) -0.004(3) -0.024(3)
Cl2 0.308(10) 0.220(7) 0.079(3) 0.031(4) -0.026(4) -0.087(7)
Cl3 0.507(15) 0.152(5) 0.073(3) 0.008(3) -0.020(5) -0.152(8)
C3S 0.26(4) 0.37(6) 0.19(3) 0.00(3) -0.12(3) -0.06(4)
Cl9 0.90(10) 0.54(6) 1.27(13) 0.01(6) -0.33(9) 0.10(6)
Cl7 0.62(4) 0.60(3) 0.44(3) 0.11(2) -0.33(3) -0.25(3)
Cl8 0.57(4) 1.60(12) 0.41(3) -0.51(5) -0.27(3) 0.54(6)
C2S 0.41(11) 0.12(3) 0.11(4) 0.09(3) -0.08(4) -0.13(5)
Cl4 0.115(11) 0.21(2) 0.60(7) 0.03(3) 0.017(19) -0.050(13)
Cl5 0.27(2) 0.27(2) 0.22(2) 0.014(17) 0.021(17) -0.050(18)
Cl6 1.04(13) 0.39(4) 0.146(18) 0.08(2) -0.29(4) -0.25(6)
O10 0.042(4) 0.056(4) 0.028(3) 0.004(3) 0.003(3) -0.007(3)
O12 0.053(4) 0.041(4) 0.038(4) -0.004(3) -0.011(3) 0.002(3)

_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 O2 1.939(6) . ?
Fe1 O1 1.971(5) . ?
Fe1 O13 1.990(5) . ?
Fe1 O10 2.004(6) 5_556 ?
Fe1 O3 2.059(6) . ?
Fe1 O12 2.065(6) 5_556 ?
Fe1 Fe2 2.9304(18) . ?
Fe2 O1 1.900(5) . ?
Fe2 O13 1.966(6) . ?
Fe2 O7 1.993(6) . ?
Fe2 O5 2.038(6) . ?
Fe2 O4 2.039(6) . ?
Fe2 N1 2.229(7) . ?
Fe3 O1 1.869(5) . ?
Fe3 O2 1.977(6) 5_556 ?
Fe3 O6 2.032(6) . ?
Fe3 O11 2.045(6) . ?
Fe3 O8 2.049(6) . ?
Fe3 O9 2.053(6) . ?
N1 C39 1.455(13) . ?
N1 C38 1.487(12) . ?
N1 C40 1.488(12) . ?
O2 Fe3 1.977(5) 5_556 ?
O3 C1 1.268(11) . ?
O4 C1 1.258(11) . ?
O5 C8 1.278(11) . ?
O6 C8 1.244(11) . ?
O7 C15 1.258(11) . ?
O8 C15 1.257(11) . ?
O9 C22 1.256(10) . ?
O11 C29 1.249(10) . ?
O13 C37 1.418(10) . ?
C1 C2 1.490(14) . ?
C2 C7 1.391(14) . ?
C2 C3 1.403(14) . ?
C3 C4 1.375(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(17) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.386(15) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.508(13) . ?
C9 C10 1.370(14) . ?
C9 C14 1.374(15) . ?
C10 C11 1.377(17) . ?
C10 H10A 0.9300 . ?
C11 C12 1.35(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.340(17) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.492(12) . ?
C16 C21 1.381(14) . ?
C16 C17 1.383(14) . ?
C17 C18 1.390(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.348(17) . ?
C18 H18A 0.9300 . ?
C19 C20 1.356(16) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(15) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 O10 1.274(10) . ?
C22 C23 1.495(12) . ?
C23 C24 1.372(13) . ?
C23 C28 1.400(13) . ?
C24 C25 1.369(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(17) . ?
C25 H25A 0.9300 . ?
C26 C27 1.323(17) . ?
C26 H26A 0.9300 . ?
C27 C28 1.375(15) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 O12 1.261(10) . ?
C29 C30 1.478(13) . ?
C30 C31 1.381(13) . ?
C30 C35 1.416(13) . ?
C31 C32 1.385(15) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(17) . ?
C32 H32A 0.9300 . ?
C33 C34 1.360(16) . ?
C33 H33A 0.9300 . ?
C34 C35 1.357(15) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.504(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.504(13) . ?
C37 H37A 0.9800 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C1S Cl1 1.671(17) . ?
C1S Cl3 1.746(19) . ?
C1S Cl2 1.772(18) . ?
C1S H41A 0.9800 . ?
C3S Cl9 1.65(2) . ?
C3S Cl7 1.75(2) . ?
C3S Cl8 1.76(2) . ?
C3S H43A 0.9800 . ?
C2S Cl4 1.61(2) . ?
C2S Cl6 1.74(2) . ?
C2S Cl5 1.76(2) . ?
C2S H2S 0.9800 . ?
O10 Fe1 2.004(6) 5_556 ?
O12 Fe1 2.065(6) 5_556 ?

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
O2 Fe1 O1 97.6(2) . . ?
O2 Fe1 O13 177.5(2) . . ?
O1 Fe1 O13 80.2(2) . . ?
O2 Fe1 O10 88.3(2) . 5_556 ?
O1 Fe1 O10 173.9(2) . 5_556 ?
O13 Fe1 O10 93.9(2) . 5_556 ?
O2 Fe1 O3 91.9(2) . . ?
O1 Fe1 O3 88.5(2) . . ?
O13 Fe1 O3 89.1(2) . . ?
O10 Fe1 O3 89.8(2) 5_556 . ?
O2 Fe1 O12 91.5(2) . 5_556 ?
O1 Fe1 O12 88.0(2) . 5_556 ?
O13 Fe1 O12 87.3(2) . 5_556 ?
O10 Fe1 O12 93.4(3) 5_556 5_556 ?
O3 Fe1 O12 175.4(2) . 5_556 ?
O2 Fe1 Fe2 136.22(17) . . ?
O1 Fe1 Fe2 39.91(16) . . ?
O13 Fe1 Fe2 41.88(16) . . ?
O10 Fe1 Fe2 133.98(17) 5_556 . ?
O3 Fe1 Fe2 79.64(16) . . ?
O12 Fe1 Fe2 95.78(17) 5_556 . ?
O1 Fe2 O13 82.6(2) . . ?
O1 Fe2 O7 105.4(2) . . ?
O13 Fe2 O7 171.3(2) . . ?
O1 Fe2 O5 94.0(2) . . ?
O13 Fe2 O5 94.4(3) . . ?
O7 Fe2 O5 88.7(3) . . ?
O1 Fe2 O4 89.7(2) . . ?
O13 Fe2 O4 91.1(3) . . ?
O7 Fe2 O4 85.5(3) . . ?
O5 Fe2 O4 173.7(2) . . ?
O1 Fe2 N1 162.2(2) . . ?
O13 Fe2 N1 79.6(2) . . ?
O7 Fe2 N1 92.4(2) . . ?
O5 Fe2 N1 87.6(3) . . ?
O4 Fe2 N1 90.3(3) . . ?
O1 Fe2 Fe1 41.70(16) . . ?
O13 Fe2 Fe1 42.52(16) . . ?
O7 Fe2 Fe1 144.05(17) . . ?
O5 Fe2 Fe1 104.78(18) . . ?
O4 Fe2 Fe1 81.34(17) . . ?
N1 Fe2 Fe1 120.84(19) . . ?
O1 Fe3 O2 91.0(2) . 5_556 ?
O1 Fe3 O6 93.7(2) . . ?
O2 Fe3 O6 90.7(2) 5_556 . ?
O1 Fe3 O11 92.6(2) . . ?
O2 Fe3 O11 97.2(2) 5_556 . ?
O6 Fe3 O11 169.8(2) . . ?
O1 Fe3 O8 97.2(2) . . ?
O2 Fe3 O8 171.5(2) 5_556 . ?
O6 Fe3 O8 86.6(3) . . ?
O11 Fe3 O8 84.6(2) . . ?
O1 Fe3 O9 177.3(2) . . ?
O2 Fe3 O9 86.3(2) 5_556 . ?
O6 Fe3 O9 87.0(2) . . ?
O11 Fe3 O9 87.1(2) . . ?
O8 Fe3 O9 85.4(2) . . ?
C39 N1 C38 110.3(8) . . ?
C39 N1 C40 107.9(8) . . ?
C38 N1 C40 109.6(8) . . ?
C39 N1 Fe2 112.9(6) . . ?
C38 N1 Fe2 102.4(5) . . ?
C40 N1 Fe2 113.7(6) . . ?
Fe3 O1 Fe2 118.1(3) . . ?
Fe3 O1 Fe1 141.0(3) . . ?
Fe2 O1 Fe1 98.4(2) . . ?
Fe1 O2 Fe3 124.2(3) . 5_556 ?
C1 O3 Fe1 126.6(6) . . ?
C1 O4 Fe2 125.7(6) . . ?
C8 O5 Fe2 127.0(6) . . ?
C8 O6 Fe3 132.8(6) . . ?
C15 O7 Fe2 127.3(5) . . ?
C15 O8 Fe3 134.4(6) . . ?
C22 O9 Fe3 132.1(5) . . ?
C29 O11 Fe3 130.6(6) . . ?
C37 O13 Fe2 120.7(5) . . ?
C37 O13 Fe1 140.7(5) . . ?
Fe2 O13 Fe1 95.6(2) . . ?
O4 C1 O3 126.3(9) . . ?
O4 C1 C2 117.0(8) . . ?
O3 C1 C2 116.7(8) . . ?
C7 C2 C3 119.6(10) . . ?
C7 C2 C1 120.0(9) . . ?
C3 C2 C1 120.3(9) . . ?
C4 C3 C2 119.6(10) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 120.8(11) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 120.2(11) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C2 119.2(11) . . ?
C6 C7 H7A 120.4 . . ?
C2 C7 H7A 120.4 . . ?
O6 C8 O5 126.9(9) . . ?
O6 C8 C9 116.3(9) . . ?
O5 C8 C9 116.7(9) . . ?
C10 C9 C14 119.0(10) . . ?
C10 C9 C8 120.8(10) . . ?
C14 C9 C8 120.2(10) . . ?
C9 C10 C11 118.3(13) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C12 C11 C10 120.9(14) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.3(13) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 117.9(14) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
C13 C14 C9 122.7(13) . . ?
C13 C14 H14A 118.7 . . ?
C9 C14 H14A 118.7 . . ?
O8 C15 O7 125.9(8) . . ?
O8 C15 C16 116.7(8) . . ?
O7 C15 C16 117.4(8) . . ?
C21 C16 C17 117.9(9) . . ?
C21 C16 C15 120.7(9) . . ?
C17 C16 C15 121.4(9) . . ?
C16 C17 C18 119.4(11) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C19 C18 C17 120.8(11) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 120.8(11) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C19 C20 C21 119.0(11) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C20 C21 C16 122.1(10) . . ?
C20 C21 H21A 119.0 . . ?
C16 C21 H21A 119.0 . . ?
O9 C22 O10 125.7(8) . . ?
O9 C22 C23 116.9(8) . . ?
O10 C22 C23 117.4(8) . . ?
C24 C23 C28 119.1(9) . . ?
C24 C23 C22 120.8(8) . . ?
C28 C23 C22 120.1(8) . . ?
C25 C24 C23 120.6(10) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 119.2(11) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 120.8(11) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 121.7(11) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C27 C28 C23 118.4(10) . . ?
C27 C28 H28A 120.8 . . ?
C23 C28 H28A 120.8 . . ?
O11 C29 O12 125.1(8) . . ?
O11 C29 C30 117.5(8) . . ?
O12 C29 C30 117.4(8) . . ?
C31 C30 C35 118.0(9) . . ?
C31 C30 C29 122.0(8) . . ?
C35 C30 C29 120.0(8) . . ?
C30 C31 C32 120.6(10) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 119.5(11) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C34 C33 C32 120.9(11) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C35 C34 C33 120.5(11) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C30 120.4(10) . . ?
C34 C35 H35A 119.8 . . ?
C30 C35 H35A 119.8 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 C36 111.4(8) . . ?
O13 C37 C38 106.1(7) . . ?
C36 C37 C38 111.7(9) . . ?
O13 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N1 C38 C37 112.6(8) . . ?
N1 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
N1 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C1S Cl3 112.5(10) . . ?
Cl1 C1S Cl2 110.9(10) . . ?
Cl3 C1S Cl2 107.9(12) . . ?
Cl1 C1S H41A 108.5 . . ?
Cl3 C1S H41A 108.5 . . ?
Cl2 C1S H41A 108.5 . . ?
Cl9 C3S Cl7 104(2) . . ?
Cl9 C3S Cl8 107(2) . . ?
Cl7 C3S Cl8 97.6(16) . . ?
Cl9 C3S H43A 115.4 . . ?
Cl7 C3S H43A 115.4 . . ?
Cl8 C3S H43A 115.4 . . ?
Cl4 C2S Cl6 130(2) . . ?
Cl4 C2S Cl5 95.7(19) . . ?
Cl6 C2S Cl5 94.4(16) . . ?
Cl4 C2S H2S 110.9 . . ?
Cl6 C2S H2S 110.9 . . ?
Cl5 C2S H2S 110.9 . . ?
C22 O10 Fe1 135.3(6) . 5_556 ?
C29 O12 Fe1 134.2(6) . 5_556 ?

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 Fe1 Fe2 O1 18.3(4) . . . . ?
O13 Fe1 Fe2 O1 -159.4(4) . . . . ?
O10 Fe1 Fe2 O1 179.7(4) 5_556 . . . ?
O3 Fe1 Fe2 O1 100.2(3) . . . . ?
O12 Fe1 Fe2 O1 -79.9(3) 5_556 . . . ?
O2 Fe1 Fe2 O13 177.7(4) . . . . ?
O1 Fe1 Fe2 O13 159.4(4) . . . . ?
O10 Fe1 Fe2 O13 -20.9(4) 5_556 . . . ?
O3 Fe1 Fe2 O13 -100.4(3) . . . . ?
O12 Fe1 Fe2 O13 79.5(3) 5_556 . . . ?
O2 Fe1 Fe2 O7 -11.3(4) . . . . ?
O1 Fe1 Fe2 O7 -29.6(4) . . . . ?
O13 Fe1 Fe2 O7 171.0(4) . . . . ?
O10 Fe1 Fe2 O7 150.1(4) 5_556 . . . ?
O3 Fe1 Fe2 O7 70.6(4) . . . . ?
O12 Fe1 Fe2 O7 -109.5(4) 5_556 . . . ?
O2 Fe1 Fe2 O5 97.5(3) . . . . ?
O1 Fe1 Fe2 O5 79.2(3) . . . . ?
O13 Fe1 Fe2 O5 -80.2(3) . . . . ?
O10 Fe1 Fe2 O5 -101.1(3) 5_556 . . . ?
O3 Fe1 Fe2 O5 179.4(2) . . . . ?
O12 Fe1 Fe2 O5 -0.7(3) 5_556 . . . ?
O2 Fe1 Fe2 O4 -81.2(3) . . . . ?
O1 Fe1 Fe2 O4 -99.4(3) . . . . ?
O13 Fe1 Fe2 O4 101.2(3) . . . . ?
O10 Fe1 Fe2 O4 80.3(3) 5_556 . . . ?
O3 Fe1 Fe2 O4 0.7(2) . . . . ?
O12 Fe1 Fe2 O4 -179.3(2) 5_556 . . . ?
O2 Fe1 Fe2 N1 -166.3(3) . . . . ?
O1 Fe1 Fe2 N1 175.4(4) . . . . ?
O13 Fe1 Fe2 N1 16.0(4) . . . . ?
O10 Fe1 Fe2 N1 -4.9(4) 5_556 . . . ?
O3 Fe1 Fe2 N1 -84.4(3) . . . . ?
O12 Fe1 Fe2 N1 95.5(3) 5_556 . . . ?
O1 Fe2 N1 C39 95.3(11) . . . . ?
O13 Fe2 N1 C39 96.3(6) . . . . ?
O7 Fe2 N1 C39 -80.3(6) . . . . ?
O5 Fe2 N1 C39 -168.8(6) . . . . ?
O4 Fe2 N1 C39 5.2(6) . . . . ?
Fe1 Fe2 N1 C39 85.3(6) . . . . ?
O1 Fe2 N1 C38 -23.2(12) . . . . ?
O13 Fe2 N1 C38 -22.2(6) . . . . ?
O7 Fe2 N1 C38 161.2(6) . . . . ?
O5 Fe2 N1 C38 72.7(6) . . . . ?
O4 Fe2 N1 C38 -113.3(6) . . . . ?
Fe1 Fe2 N1 C38 -33.2(6) . . . . ?
O1 Fe2 N1 C40 -141.4(9) . . . . ?
O13 Fe2 N1 C40 -140.4(7) . . . . ?
O7 Fe2 N1 C40 43.1(7) . . . . ?
O5 Fe2 N1 C40 -45.5(7) . . . . ?
O4 Fe2 N1 C40 128.6(7) . . . . ?
Fe1 Fe2 N1 C40 -151.3(6) . . . . ?
O2 Fe3 O1 Fe2 -141.2(3) 5_556 . . . ?
O6 Fe3 O1 Fe2 -50.5(4) . . . . ?
O11 Fe3 O1 Fe2 121.5(3) . . . . ?
O8 Fe3 O1 Fe2 36.5(4) . . . . ?
O9 Fe3 O1 Fe2 -154(5) . . . . ?
O2 Fe3 O1 Fe1 15.7(5) 5_556 . . . ?
O6 Fe3 O1 Fe1 106.5(5) . . . . ?
O11 Fe3 O1 Fe1 -81.6(5) . . . . ?
O8 Fe3 O1 Fe1 -166.5(5) . . . . ?
O9 Fe3 O1 Fe1 3(6) . . . . ?
O13 Fe2 O1 Fe3 151.7(4) . . . . ?
O7 Fe2 O1 Fe3 -31.9(4) . . . . ?
O5 Fe2 O1 Fe3 57.8(3) . . . . ?
O4 Fe2 O1 Fe3 -117.2(3) . . . . ?
N1 Fe2 O1 Fe3 152.7(8) . . . . ?
Fe1 Fe2 O1 Fe3 165.5(5) . . . . ?
O13 Fe2 O1 Fe1 -13.9(3) . . . . ?
O7 Fe2 O1 Fe1 162.5(3) . . . . ?
O5 Fe2 O1 Fe1 -107.8(3) . . . . ?
O4 Fe2 O1 Fe1 77.2(3) . . . . ?
N1 Fe2 O1 Fe1 -12.9(10) . . . . ?
O2 Fe1 O1 Fe3 33.1(5) . . . . ?
O13 Fe1 O1 Fe3 -145.7(5) . . . . ?
O10 Fe1 O1 Fe3 -162(2) 5_556 . . . ?
O3 Fe1 O1 Fe3 124.9(5) . . . . ?
O12 Fe1 O1 Fe3 -58.1(5) 5_556 . . . ?
Fe2 Fe1 O1 Fe3 -159.5(7) . . . . ?
O2 Fe1 O1 Fe2 -167.4(2) . . . . ?
O13 Fe1 O1 Fe2 13.8(3) . . . . ?
O10 Fe1 O1 Fe2 -2(3) 5_556 . . . ?
O3 Fe1 O1 Fe2 -75.6(3) . . . . ?
O12 Fe1 O1 Fe2 101.4(3) 5_556 . . . ?
O1 Fe1 O2 Fe3 -129.2(3) . . . 5_556 ?
O13 Fe1 O2 Fe3 -102(6) . . . 5_556 ?
O10 Fe1 O2 Fe3 52.4(4) 5_556 . . 5_556 ?
O3 Fe1 O2 Fe3 142.1(3) . . . 5_556 ?
O12 Fe1 O2 Fe3 -41.0(4) 5_556 . . 5_556 ?
Fe2 Fe1 O2 Fe3 -140.9(2) . . . 5_556 ?
O2 Fe1 O3 C1 131.9(7) . . . . ?
O1 Fe1 O3 C1 34.4(7) . . . . ?
O13 Fe1 O3 C1 -45.8(7) . . . . ?
O10 Fe1 O3 C1 -139.8(7) 5_556 . . . ?
O12 Fe1 O3 C1 -6(4) 5_556 . . . ?
Fe2 Fe1 O3 C1 -4.8(6) . . . . ?
O1 Fe2 O4 C1 -38.1(7) . . . . ?
O13 Fe2 O4 C1 44.4(7) . . . . ?
O7 Fe2 O4 C1 -143.5(7) . . . . ?
O5 Fe2 O4 C1 -165(2) . . . . ?
N1 Fe2 O4 C1 124.1(7) . . . . ?
Fe1 Fe2 O4 C1 2.9(7) . . . . ?
O1 Fe2 O5 C8 -31.2(7) . . . . ?
O13 Fe2 O5 C8 -114.0(7) . . . . ?
O7 Fe2 O5 C8 74.1(7) . . . . ?
O4 Fe2 O5 C8 96(2) . . . . ?
N1 Fe2 O5 C8 166.6(7) . . . . ?
Fe1 Fe2 O5 C8 -72.1(7) . . . . ?
O1 Fe3 O6 C8 11.9(8) . . . . ?
O2 Fe3 O6 C8 103.0(8) 5_556 . . . ?
O11 Fe3 O6 C8 -116.1(14) . . . . ?
O8 Fe3 O6 C8 -85.1(8) . . . . ?
O9 Fe3 O6 C8 -170.7(8) . . . . ?
O1 Fe2 O7 C15 6.7(8) . . . . ?
O13 Fe2 O7 C15 162.2(15) . . . . ?
O5 Fe2 O7 C15 -87.1(7) . . . . ?
O4 Fe2 O7 C15 95.2(7) . . . . ?
N1 Fe2 O7 C15 -174.7(7) . . . . ?
Fe1 Fe2 O7 C15 26.6(9) . . . . ?
O1 Fe3 O8 C15 -28.5(8) . . . . ?
O2 Fe3 O8 C15 136.5(16) 5_556 . . . ?
O6 Fe3 O8 C15 64.8(8) . . . . ?
O11 Fe3 O8 C15 -120.5(8) . . . . ?
O9 Fe3 O8 C15 152.0(8) . . . . ?
O1 Fe3 O9 C22 -17(6) . . . . ?
O2 Fe3 O9 C22 -30.3(8) 5_556 . . . ?
O6 Fe3 O9 C22 -121.2(8) . . . . ?
O11 Fe3 O9 C22 67.1(8) . . . . ?
O8 Fe3 O9 C22 152.0(8) . . . . ?
O1 Fe3 O11 C29 78.5(8) . . . . ?
O2 Fe3 O11 C29 -12.9(8) 5_556 . . . ?
O6 Fe3 O11 C29 -153.4(12) . . . . ?
O8 Fe3 O11 C29 175.5(8) . . . . ?
O9 Fe3 O11 C29 -98.8(8) . . . . ?
O1 Fe2 O13 C37 178.1(7) . . . . ?
O7 Fe2 O13 C37 22(2) . . . . ?
O5 Fe2 O13 C37 -88.4(7) . . . . ?
O4 Fe2 O13 C37 88.5(7) . . . . ?
N1 Fe2 O13 C37 -1.6(6) . . . . ?
Fe1 Fe2 O13 C37 164.4(8) . . . . ?
O1 Fe2 O13 Fe1 13.6(2) . . . . ?
O7 Fe2 O13 Fe1 -142.6(16) . . . . ?
O5 Fe2 O13 Fe1 107.2(3) . . . . ?
O4 Fe2 O13 Fe1 -75.9(3) . . . . ?
N1 Fe2 O13 Fe1 -166.0(3) . . . . ?
O2 Fe1 O13 C37 161(6) . . . . ?
O1 Fe1 O13 C37 -171.8(9) . . . . ?
O10 Fe1 O13 C37 6.5(9) 5_556 . . . ?
O3 Fe1 O13 C37 -83.2(9) . . . . ?
O12 Fe1 O13 C37 99.7(9) 5_556 . . . ?
Fe2 Fe1 O13 C37 -158.6(10) . . . . ?
O2 Fe1 O13 Fe2 -41(6) . . . . ?
O1 Fe1 O13 Fe2 -13.2(2) . . . . ?
O10 Fe1 O13 Fe2 165.1(3) 5_556 . . . ?
O3 Fe1 O13 Fe2 75.4(3) . . . . ?
O12 Fe1 O13 Fe2 -101.7(3) 5_556 . . . ?
Fe2 O4 C1 O3 -7.8(13) . . . . ?
Fe2 O4 C1 C2 170.9(5) . . . . ?
Fe1 O3 C1 O4 9.1(13) . . . . ?
Fe1 O3 C1 C2 -169.6(5) . . . . ?
O4 C1 C2 C7 -8.5(13) . . . . ?
O3 C1 C2 C7 170.3(9) . . . . ?
O4 C1 C2 C3 168.3(8) . . . . ?
O3 C1 C2 C3 -12.9(12) . . . . ?
C7 C2 C3 C4 0.2(14) . . . . ?
C1 C2 C3 C4 -176.6(8) . . . . ?
C2 C3 C4 C5 -1.2(16) . . . . ?
C3 C4 C5 C6 0.3(18) . . . . ?
C4 C5 C6 C7 1.7(19) . . . . ?
C5 C6 C7 C2 -2.7(18) . . . . ?
C3 C2 C7 C6 1.7(16) . . . . ?
C1 C2 C7 C6 178.5(9) . . . . ?
Fe3 O6 C8 O5 14.2(14) . . . . ?
Fe3 O6 C8 C9 -167.0(6) . . . . ?
Fe2 O5 C8 O6 -1.8(13) . . . . ?
Fe2 O5 C8 C9 179.4(5) . . . . ?
O6 C8 C9 C10 -179.8(9) . . . . ?
O5 C8 C9 C10 -0.8(13) . . . . ?
O6 C8 C9 C14 0.3(13) . . . . ?
O5 C8 C9 C14 179.2(9) . . . . ?
C14 C9 C10 C11 -0.4(15) . . . . ?
C8 C9 C10 C11 179.7(9) . . . . ?
C9 C10 C11 C12 -1.3(18) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C12 C13 C14 C9 1.7(19) . . . . ?
C10 C9 C14 C13 0.2(17) . . . . ?
C8 C9 C14 C13 -179.9(10) . . . . ?
Fe3 O8 C15 O7 6.5(14) . . . . ?
Fe3 O8 C15 C16 -172.2(6) . . . . ?
Fe2 O7 C15 O8 6.5(13) . . . . ?
Fe2 O7 C15 C16 -174.8(6) . . . . ?
O8 C15 C16 C21 11.6(14) . . . . ?
O7 C15 C16 C21 -167.1(10) . . . . ?
O8 C15 C16 C17 -168.9(11) . . . . ?
O7 C15 C16 C17 12.3(15) . . . . ?
C21 C16 C17 C18 1(2) . . . . ?
C15 C16 C17 C18 -178.7(13) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C19 C20 C21 4(3) . . . . ?
C19 C20 C21 C16 -3(2) . . . . ?
C17 C16 C21 C20 0.8(19) . . . . ?
C15 C16 C21 C20 -179.7(11) . . . . ?
Fe3 O9 C22 O10 -2.3(14) . . . . ?
Fe3 O9 C22 C23 177.4(6) . . . . ?
O9 C22 C23 C24 13.1(14) . . . . ?
O10 C22 C23 C24 -167.2(9) . . . . ?
O9 C22 C23 C28 -168.9(9) . . . . ?
O10 C22 C23 C28 10.8(14) . . . . ?
C28 C23 C24 C25 1.4(18) . . . . ?
C22 C23 C24 C25 179.4(11) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C27 C28 C23 5(2) . . . . ?
C24 C23 C28 C27 -4.7(18) . . . . ?
C22 C23 C28 C27 177.3(12) . . . . ?
Fe3 O11 C29 O12 23.9(13) . . . . ?
Fe3 O11 C29 C30 -155.5(6) . . . . ?
O11 C29 C30 C31 3.1(13) . . . . ?
O12 C29 C30 C31 -176.3(9) . . . . ?
O11 C29 C30 C35 -177.5(8) . . . . ?
O12 C29 C30 C35 3.0(12) . . . . ?
C35 C30 C31 C32 0.5(16) . . . . ?
C29 C30 C31 C32 179.8(10) . . . . ?
C30 C31 C32 C33 -0.1(19) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C33 C34 C35 C30 -1.8(18) . . . . ?
C31 C30 C35 C34 0.5(15) . . . . ?
C29 C30 C35 C34 -178.9(10) . . . . ?
Fe2 O13 C37 C36 146.9(7) . . . . ?
Fe1 O13 C37 C36 -58.1(13) . . . . ?
Fe2 O13 C37 C38 25.2(10) . . . . ?
Fe1 O13 C37 C38 -179.8(6) . . . . ?
C39 N1 C38 C37 -77.1(10) . . . . ?
C40 N1 C38 C37 164.2(8) . . . . ?
Fe2 N1 C38 C37 43.2(9) . . . . ?
O13 C37 C38 N1 -46.2(10) . . . . ?
C36 C37 C38 N1 -167.9(9) . . . . ?
O9 C22 O10 Fe1 18.3(15) . . . 5_556 ?
C23 C22 O10 Fe1 -161.4(6) . . . 5_556 ?
O11 C29 O12 Fe1 8.0(14) . . . 5_556 ?
C30 C29 O12 Fe1 -172.6(6) . . . 5_556 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        22.74
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.233

data_jo14rw2n_complex_7
_database_code_depnum_ccdc_archive 'CCDC 787756'
#TrackingRef 'ECSanudoCIFsNJCMS.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Fe11 O6 (OH)6 (C8H7O2)15, (CH2Cl2)6'
_chemical_formula_sum            'C126 H123 Cl12 Fe11 N0 O42'
_chemical_formula_weight         3348.99

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'
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           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.8503(9)
_cell_length_b                   27.8503(9)
_cell_length_c                   31.8394(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     21387.3(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    296.0(1)
_cell_measurement_reflns_used    1968
_cell_measurement_theta_min      2.323
_cell_measurement_theta_max      28.1945

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10230
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11839
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.30
_reflns_number_total             11839
_reflns_number_gt                8628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'

_publ_section_references         
'APEX2: Bruker AXS Inc. (2005) v2.0-1, Madison, Wisconsin, USA'
_publ_section_acknowledgements   
;
Intensity measurementes were performed at the Unidade de Raios X.
RIAIDT. University of Santiago de Compostela. SPAIN.'
;
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The Fe11 molecule is sitting
in a crystallographic 3-fold axis. fe4 and Fe5 lie on the three-fold axis.
Two carboxylato ligands were disordered and modelled as disordered in two
positions. The hydrogen atoms were calculated using the riding model on the
respective carbon atoms. The six hydroxido group hydrogen atoms were not found
or calculated but are included in the moiety formula.
;

_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^)+(0.0985P)^2^+394.1972P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11839
_refine_ls_number_parameters     675
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.064
_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 0.56196(3) 0.27982(3) 0.08339(2) 0.02517(17) Uani 1 1 d . . .
Fe2 Fe 0.58057(3) 0.38086(3) 0.13129(2) 0.03100(18) Uani 1 1 d . . .
Fe3 Fe 0.58367(3) 0.19868(3) 0.03618(2) 0.02703(17) Uani 1 1 d . . .
Fe4 Fe 0.6667 0.3333 0.00830(3) 0.0188(2) Uani 1 3 d S . .
Fe5 Fe 0.6667 0.3333 0.15880(3) 0.0242(2) Uani 1 3 d S . .
O1 O 0.60860(13) 0.27507(12) 0.04078(9) 0.0223(6) Uani 1 1 d . . .
O2 O 0.67561(13) 0.28083(13) -0.03454(10) 0.0256(6) Uani 1 1 d . A .
O3 O 0.61634(15) 0.19303(14) -0.01658(10) 0.0310(7) Uani 1 1 d . A .
O4 O 0.54971(17) 0.11590(14) 0.04975(11) 0.0380(9) Uani 1 1 d . . .
O5 O 0.51123(15) 0.17920(15) 0.01005(11) 0.0355(8) Uani 1 1 d . . .
O6 O 0.49613(14) 0.24265(17) 0.04084(11) 0.0367(8) Uani 1 1 d . . .
O7 O 0.55767(15) 0.20580(14) 0.09821(10) 0.0303(7) Uani 1 1 d . . .
O8 O 0.49623(16) 0.24904(17) 0.12519(12) 0.0404(9) Uani 1 1 d . B .
O9 O 0.60754(14) 0.33115(14) 0.12622(10) 0.0263(6) Uani 1 1 d . . .
O10 O 0.55525(14) 0.34830(15) 0.06871(10) 0.0285(7) Uani 1 1 d . . .
O11 O 0.60715(15) 0.27888(16) 0.20141(10) 0.0339(8) Uani 1 1 d . . .
O12 O 0.57204(18) 0.11774(15) 0.11776(11) 0.0407(9) Uani 1 1 d . . .
O13 O 0.58019(18) 0.19146(16) 0.18427(11) 0.0401(9) Uani 1 1 d . . .
O14 O 0.50855(17) 0.3258(2) 0.15650(11) 0.0422(9) Uani 1 1 d . B .
C1 C 0.5475(2) 0.0932(2) 0.08442(16) 0.0367(11) Uani 1 1 d . . .
C2 C 0.5135(3) 0.0311(2) 0.08643(17) 0.0403(12) Uani 1 1 d . . .
C3 C 0.5161(3) 0.0015(2) 0.05249(19) 0.0463(14) Uani 1 1 d . . .
H3 H 0.5373 0.0202 0.0291 0.037(16) Uiso 1 1 calc R . .
C4 C 0.4871(3) -0.0561(3) 0.0532(2) 0.0559(18) Uani 1 1 d . . .
H4 H 0.4892 -0.0762 0.0306 0.06(2) Uiso 1 1 calc R . .
C5 C 0.4552(3) -0.0830(2) 0.0878(2) 0.060(2) Uani 1 1 d . . .
H5 H 0.4364 -0.1216 0.0889 0.05(2) Uiso 1 1 calc R . .
C6 C 0.4508(3) -0.0535(3) 0.1210(2) 0.0534(17) Uani 1 1 d . . .
H6 H 0.4276 -0.0725 0.1434 0.05(2) Uiso 1 1 calc R . .
C7 C 0.4803(3) 0.0042(3) 0.12146(19) 0.0480(15) Uani 1 1 d . . .
C8 C 0.4735(4) 0.0343(3) 0.1578(2) 0.066(2) Uani 1 1 d . . .
H8A H 0.4388 0.0107 0.1715 0.08(3) Uiso 1 1 calc R . .
H8B H 0.4742 0.0672 0.1479 0.10(3) Uiso 1 1 calc R . .
H8C H 0.5033 0.0444 0.1774 0.08(3) Uiso 1 1 calc R . .
C9 C 0.6552(2) 0.22986(19) -0.03894(13) 0.0257(9) Uani 1 1 d . . .
C10 C 0.6766(7) 0.2090(6) -0.0743(4) 0.0304(13) Uani 0.50 1 d PGU A 1
C11 C 0.6889(6) 0.2386(5) -0.1117(4) 0.0311(14) Uani 0.50 1 d PGU A 1
H11 H 0.6858 0.2702 -0.1135 0.037 Uiso 0.50 1 calc PR A 1
C12 C 0.7060(5) 0.2208(4) -0.1465(3) 0.0322(14) Uani 0.50 1 d PGU A 1
H12 H 0.7142 0.2406 -0.1716 0.039 Uiso 0.50 1 calc PR A 1
C13 C 0.7108(5) 0.1736(4) -0.1439(2) 0.0324(14) Uani 0.50 1 d PGU A 1
H13 H 0.7222 0.1617 -0.1672 0.039 Uiso 0.50 1 calc PR A 1
C14 C 0.6985(5) 0.1440(4) -0.1065(3) 0.0319(13) Uani 0.50 1 d PGU A 1
H14 H 0.7017 0.1124 -0.1048 0.038 Uiso 0.50 1 calc PR A 1
C15 C 0.6814(6) 0.1617(5) -0.0717(2) 0.0310(13) Uani 0.50 1 d PGU A 1
C16 C 0.6665(5) 0.1274(4) -0.0284(3) 0.0318(14) Uani 0.50 1 d PU A 1
H16A H 0.6522 0.1432 -0.0087 0.048 Uiso 0.50 1 calc PR A 1
H16B H 0.6993 0.1292 -0.0172 0.048 Uiso 0.50 1 calc PR A 1
H16C H 0.6391 0.0895 -0.0337 0.048 Uiso 0.50 1 calc PR A 1
C10A C 0.6757(10) 0.2092(9) -0.0732(5) 0.054(2) Uani 0.50 1 d PGU A 2
C11A C 0.6929(9) 0.2358(7) -0.1118(6) 0.055(2) Uani 0.50 1 d PGU A 2
C12A C 0.7119(7) 0.2141(6) -0.1427(4) 0.055(2) Uani 0.50 1 d PGU A 2
H12A H 0.7234 0.2318 -0.1685 0.066 Uiso 0.50 1 calc PR A 2
C13A C 0.7137(6) 0.1658(6) -0.1350(3) 0.055(2) Uani 0.50 1 d PGU A 2
H13A H 0.7264 0.1513 -0.1557 0.065 Uiso 0.50 1 calc PR A 2
C14A C 0.6964(7) 0.1393(5) -0.0964(3) 0.054(2) Uani 0.50 1 d PGU A 2
H14A H 0.6976 0.1070 -0.0913 0.065 Uiso 0.50 1 calc PR A 2
C15A C 0.6774(8) 0.1610(8) -0.0655(4) 0.054(2) Uani 0.50 1 d PGU A 2
H15A H 0.6659 0.1432 -0.0397 0.065 Uiso 0.50 1 calc PR A 2
C16A C 0.6880(7) 0.2880(6) -0.1229(4) 0.058(2) Uani 0.50 1 d PU A 2
H16D H 0.6777 0.3005 -0.0982 0.087 Uiso 0.50 1 calc PR A 2
H16E H 0.6603 0.2785 -0.1442 0.087 Uiso 0.50 1 calc PR A 2
H16F H 0.7231 0.3171 -0.1331 0.087 Uiso 0.50 1 calc PR A 2
C17 C 0.4853(2) 0.2051(2) 0.01413(16) 0.0367(12) Uani 1 1 d . . .
C18 C 0.4366(3) 0.1894(4) -0.0140(2) 0.0710(11) Uani 1 1 d U . .
C19 C 0.3937(3) 0.1955(4) 0.0029(2) 0.0735(11) Uani 1 1 d U . .
H19 H 0.3974 0.2108 0.0295 0.07(2) Uiso 1 1 calc R . .
C20 C 0.3448(3) 0.1785(4) -0.0204(2) 0.0756(11) Uani 1 1 d U . .
H20 H 0.3150 0.1802 -0.0088 0.15(5) Uiso 1 1 calc R . .
C21 C 0.3421(3) 0.1591(4) -0.0608(2) 0.0761(11) Uani 1 1 d U . .
H21 H 0.3100 0.1475 -0.0766 0.15(5) Uiso 1 1 calc R . .
C22 C 0.3855(3) 0.1570(4) -0.0777(2) 0.0745(11) Uani 1 1 d U . .
H22 H 0.3829 0.1456 -0.1055 0.089 Uiso 1 1 calc R . .
C23 C 0.4345(3) 0.1711(4) -0.0554(2) 0.0718(11) Uani 1 1 d U . .
C24 C 0.4792(3) 0.1675(4) -0.0766(2) 0.0702(13) Uani 1 1 d U . .
H24A H 0.5143 0.1987 -0.0688 0.045(18) Uiso 1 1 calc R . .
H24B H 0.4744 0.1675 -0.1065 0.09(3) Uiso 1 1 calc R . .
H24C H 0.4783 0.1338 -0.0685 0.22(8) Uiso 1 1 calc R . .
C25 C 0.5794(2) 0.2280(2) 0.20770(14) 0.0334(11) Uani 1 1 d . . .
C26 C 0.5418(2) 0.2063(2) 0.24503(16) 0.0385(12) Uani 1 1 d . . .
C27 C 0.5357(3) 0.2412(3) 0.27354(19) 0.0490(15) Uani 1 1 d . . .
C28 C 0.5125(3) 0.1492(3) 0.2512(2) 0.066(2) Uani 1 1 d . . .
H28 H 0.5169 0.1264 0.2321 0.08(3) Uiso 1 1 calc R . .
C29 C 0.4978(3) 0.2156(4) 0.3069(2) 0.064(2) Uani 1 1 d . . .
H29 H 0.4918 0.2375 0.3259 0.07(3) Uiso 1 1 calc R . .
C30 C 0.4700(3) 0.1597(4) 0.3119(3) 0.075(3) Uani 1 1 d . . .
H30 H 0.4453 0.1442 0.3341 0.11(4) Uiso 1 1 calc R . .
C31 C 0.5640(5) 0.3022(4) 0.2700(3) 0.080(3) Uani 1 1 d . . .
H31A H 0.6034 0.3173 0.2721 0.07(3) Uiso 1 1 calc R . .
H31B H 0.5519 0.3168 0.2923 0.08(3) Uiso 1 1 calc R . .
H31C H 0.5553 0.3122 0.2434 0.11(4) Uiso 1 1 calc R . .
C43 C 0.4849(2) 0.2737(3) 0.15295(17) 0.0400(12) Uani 1 1 d . . .
C45 C 0.4774(4) 0.1254(4) 0.2848(3) 0.081(3) Uani 1 1 d . . .
H45 H 0.4591 0.0873 0.2891 0.08(3) Uiso 1 1 calc R . .
C60 C 0.4434(6) 0.2411(8) 0.1853(4) 0.124(4) Uani 0.50 1 d PGU B 1
C61 C 0.4197(6) 0.1839(8) 0.1876(4) 0.126(4) Uani 0.50 1 d PGU B 1
C62 C 0.3836(5) 0.1547(7) 0.2202(4) 0.126(4) Uani 0.50 1 d PGU B 1
H62 H 0.3677 0.1164 0.2218 0.152 Uiso 0.50 1 calc PR B 1
C63 C 0.3713(5) 0.1828(7) 0.2506(4) 0.126(4) Uani 0.50 1 d PGU B 1
H63 H 0.3472 0.1633 0.2724 0.151 Uiso 0.50 1 calc PR B 1
C64 C 0.3951(6) 0.2401(7) 0.2483(4) 0.126(4) Uani 0.50 1 d PGU B 1
H64 H 0.3869 0.2589 0.2686 0.151 Uiso 0.50 1 calc PR B 1
C65 C 0.4312(6) 0.2692(6) 0.2157(5) 0.125(4) Uani 0.50 1 d PGU B 1
H65 H 0.4471 0.3076 0.2141 0.150 Uiso 0.50 1 calc PR B 1
C66 C 0.4230(8) 0.1490(13) 0.1609(6) 0.127(4) Uani 0.50 1 d PU B 1
H66A H 0.4503 0.1697 0.1398 0.191 Uiso 0.50 1 calc PR B 1
H66B H 0.3876 0.1265 0.1477 0.191 Uiso 0.50 1 calc PR B 1
H66C H 0.4335 0.1257 0.1758 0.191 Uiso 0.50 1 calc PR B 1
C60A C 0.4366(5) 0.2356(4) 0.1817(4) 0.0726(19) Uani 0.50 1 d PGU B 2
C61A C 0.4046(5) 0.1814(5) 0.1676(3) 0.0744(19) Uani 0.50 1 d PGU B 2
H61A H 0.4145 0.1701 0.1432 0.089 Uiso 0.50 1 calc PR B 2
C62A C 0.3579(5) 0.1439(4) 0.1900(4) 0.0755(19) Uani 0.50 1 d PGU B 2
H62A H 0.3365 0.1076 0.1805 0.091 Uiso 0.50 1 calc PR B 2
C63A C 0.3431(4) 0.1607(4) 0.2264(4) 0.0758(19) Uani 0.50 1 d PGU B 2
H63A H 0.3118 0.1357 0.2414 0.091 Uiso 0.50 1 calc PR B 2
C64A C 0.3750(5) 0.2150(5) 0.2406(3) 0.0745(19) Uani 0.50 1 d PGU B 2
H64A H 0.3651 0.2263 0.2650 0.089 Uiso 0.50 1 calc PR B 2
C65A C 0.4217(5) 0.2524(4) 0.2182(4) 0.0732(19) Uani 0.50 1 d PGU B 2
C66A C 0.4458(8) 0.3133(7) 0.2262(6) 0.076(2) Uani 0.50 1 d PU B 2
H66D H 0.4764 0.3340 0.2076 0.114 Uiso 0.50 1 calc PR B 2
H66E H 0.4584 0.3215 0.2548 0.114 Uiso 0.50 1 calc PR B 2
H66F H 0.4179 0.3234 0.2215 0.114 Uiso 0.50 1 calc PR B 2
C1S C 0.4080(7) 0.3523(11) 0.1251(7) 0.208(10) Uani 1 1 d . . .
H1S1 H 0.4093 0.3295 0.1475 0.249 Uiso 1 1 calc R . .
H1S2 H 0.4413 0.3883 0.1277 0.249 Uiso 1 1 calc R . .
Cl1 Cl 0.41450(12) 0.32362(15) 0.07842(11) 0.1066(9) Uani 1 1 d . . .
Cl2 Cl 0.3570(2) 0.3619(3) 0.1358(3) 0.248(4) Uani 1 1 d . . .
C2S C 0.3097(5) 0.9252(5) 0.3683(4) 0.108(4) Uani 1 1 d . . .
H2S1 H 0.2737 0.9200 0.3762 0.130 Uiso 1 1 calc R . .
H2S2 H 0.3033 0.8934 0.3516 0.130 Uiso 1 1 calc R . .
Cl3 Cl 0.3434(2) 0.92591(18) 0.41248(13) 0.1574(19) Uani 1 1 d . . .
Cl4 Cl 0.3441(3) 0.9855(3) 0.3365(2) 0.209(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0242(3) 0.0309(3) 0.0177(3) 0.0021(2) 0.0022(2) 0.0117(3)
Fe2 0.0413(4) 0.0451(4) 0.0175(3) -0.0012(3) 0.0028(3) 0.0298(3)
Fe3 0.0348(4) 0.0223(3) 0.0175(3) 0.0017(2) 0.0009(2) 0.0094(3)
Fe4 0.0214(3) 0.0214(3) 0.0136(4) 0.000 0.000 0.01072(15)
Fe5 0.0296(4) 0.0296(4) 0.0132(5) 0.000 0.000 0.01482(18)
O1 0.0259(15) 0.0219(14) 0.0173(14) 0.0014(11) 0.0008(11) 0.0104(12)
O2 0.0299(16) 0.0259(15) 0.0199(15) -0.0015(12) 0.0004(12) 0.0131(13)
O3 0.043(2) 0.0256(16) 0.0211(16) -0.0005(12) 0.0016(14) 0.0148(15)
O4 0.057(2) 0.0235(16) 0.0224(17) 0.0024(13) 0.0030(16) 0.0113(16)
O5 0.0359(19) 0.0328(18) 0.0237(17) 0.0009(14) -0.0023(14) 0.0064(15)
O6 0.0257(17) 0.049(2) 0.0283(18) -0.0015(16) -0.0011(14) 0.0135(16)
O7 0.0344(18) 0.0297(17) 0.0190(15) 0.0026(12) 0.0008(13) 0.0102(14)
O8 0.0324(19) 0.049(2) 0.0336(19) 0.0060(16) 0.0104(15) 0.0157(17)
O9 0.0290(16) 0.0340(17) 0.0180(14) 0.0007(12) 0.0017(12) 0.0173(14)
O10 0.0316(17) 0.0410(19) 0.0176(14) 0.0002(13) 0.0030(12) 0.0216(15)
O11 0.0393(19) 0.040(2) 0.0197(16) 0.0032(14) 0.0047(14) 0.0174(16)
O12 0.063(3) 0.0279(18) 0.0231(17) 0.0055(14) 0.0025(16) 0.0168(18)
O13 0.053(2) 0.039(2) 0.0210(17) 0.0058(14) 0.0077(15) 0.0168(18)
O14 0.046(2) 0.069(3) 0.0233(18) 0.0011(17) 0.0092(15) 0.037(2)
C1 0.052(3) 0.024(2) 0.025(2) 0.0039(18) 0.004(2) 0.012(2)
C2 0.053(3) 0.024(2) 0.032(3) 0.0078(19) 0.000(2) 0.011(2)
C3 0.064(4) 0.027(3) 0.032(3) 0.004(2) -0.002(3) 0.012(3)
C4 0.080(5) 0.031(3) 0.040(3) -0.004(2) -0.012(3) 0.016(3)
C5 0.073(5) 0.024(3) 0.052(4) 0.008(2) -0.014(3) 0.002(3)
C6 0.060(4) 0.034(3) 0.041(3) 0.013(2) -0.001(3) 0.005(3)
C7 0.055(4) 0.037(3) 0.037(3) 0.013(2) 0.003(3) 0.012(3)
C8 0.085(6) 0.052(4) 0.047(4) 0.015(3) 0.021(4) 0.024(4)
C9 0.033(2) 0.028(2) 0.0159(19) -0.0024(16) -0.0032(16) 0.0151(19)
C10 0.048(3) 0.033(3) 0.019(2) -0.0065(19) -0.001(2) 0.027(2)
C11 0.049(3) 0.033(3) 0.019(2) -0.0064(19) -0.001(2) 0.027(2)
C12 0.049(3) 0.034(3) 0.020(2) -0.0064(19) 0.000(2) 0.026(2)
C13 0.050(3) 0.035(3) 0.020(2) -0.0065(19) 0.000(2) 0.027(2)
C14 0.050(3) 0.034(3) 0.020(2) -0.0065(19) 0.000(2) 0.027(2)
C15 0.049(3) 0.034(3) 0.020(2) -0.0062(18) -0.0008(19) 0.028(2)
C16 0.052(3) 0.034(3) 0.022(2) -0.005(2) -0.002(2) 0.030(3)
C10A 0.070(4) 0.058(4) 0.040(3) -0.002(3) 0.007(3) 0.037(3)
C11A 0.071(4) 0.058(4) 0.041(3) -0.002(3) 0.007(3) 0.037(3)
C12A 0.071(4) 0.058(4) 0.041(3) -0.002(3) 0.007(3) 0.037(3)
C13A 0.071(4) 0.058(4) 0.041(3) -0.002(3) 0.007(3) 0.037(3)
C14A 0.071(4) 0.058(4) 0.041(4) -0.002(3) 0.007(3) 0.037(3)
C15A 0.070(4) 0.058(4) 0.040(3) -0.002(3) 0.007(3) 0.037(3)
C16A 0.074(5) 0.060(4) 0.044(4) -0.001(3) 0.008(3) 0.036(4)
C17 0.027(2) 0.041(3) 0.024(2) 0.005(2) 0.0005(18) 0.004(2)
C18 0.0471(17) 0.102(3) 0.0417(16) -0.0038(17) -0.0106(13) 0.0205(17)
C19 0.0476(17) 0.105(3) 0.0441(16) -0.0044(17) -0.0103(14) 0.0200(18)
C20 0.0485(17) 0.106(3) 0.0459(16) -0.0042(17) -0.0111(14) 0.0193(18)
C21 0.0497(17) 0.106(3) 0.0455(16) -0.0039(17) -0.0123(14) 0.0186(18)
C22 0.0501(17) 0.104(3) 0.0436(16) -0.0038(17) -0.0126(14) 0.0189(17)
C23 0.0492(16) 0.101(3) 0.0417(16) -0.0036(16) -0.0116(13) 0.0204(17)
C24 0.056(2) 0.097(3) 0.039(2) -0.004(2) -0.0100(18) 0.024(2)
C25 0.038(3) 0.042(3) 0.017(2) 0.0023(19) -0.0012(18) 0.017(2)
C26 0.034(3) 0.049(3) 0.024(2) 0.008(2) 0.003(2) 0.015(2)
C27 0.048(3) 0.068(4) 0.034(3) 0.008(3) 0.011(2) 0.030(3)
C28 0.064(5) 0.057(4) 0.046(4) 0.008(3) 0.016(3) 0.007(4)
C29 0.063(4) 0.103(6) 0.039(3) 0.017(4) 0.018(3) 0.051(5)
C30 0.056(4) 0.101(7) 0.058(5) 0.028(5) 0.028(4) 0.031(5)
C31 0.113(8) 0.076(5) 0.057(5) 0.004(4) 0.041(5) 0.053(6)
C43 0.033(3) 0.062(4) 0.027(2) 0.008(2) 0.005(2) 0.025(3)
C45 0.071(5) 0.077(6) 0.063(5) 0.017(4) 0.032(4) 0.014(5)
C60 0.053(4) 0.212(9) 0.053(4) 0.059(5) 0.015(4) 0.025(5)
C61 0.055(4) 0.212(9) 0.054(4) 0.058(5) 0.015(4) 0.024(5)
C62 0.055(4) 0.212(9) 0.054(4) 0.058(5) 0.015(4) 0.024(5)
C63 0.055(4) 0.213(9) 0.054(4) 0.058(5) 0.015(4) 0.024(5)
C64 0.054(4) 0.213(9) 0.054(4) 0.058(5) 0.015(4) 0.024(5)
C65 0.054(4) 0.212(9) 0.053(4) 0.058(5) 0.015(4) 0.025(5)
C66 0.057(4) 0.212(9) 0.056(4) 0.058(5) 0.015(4) 0.024(5)
C60A 0.068(4) 0.074(4) 0.069(4) 0.015(3) 0.037(3) 0.031(3)
C61A 0.070(4) 0.075(4) 0.070(4) 0.015(3) 0.037(3) 0.030(3)
C62A 0.070(4) 0.076(4) 0.070(4) 0.015(3) 0.036(3) 0.029(3)
C63A 0.071(4) 0.076(4) 0.070(4) 0.015(3) 0.036(3) 0.029(3)
C64A 0.070(4) 0.075(4) 0.070(4) 0.015(3) 0.037(3) 0.030(3)
C65A 0.069(4) 0.074(4) 0.069(4) 0.015(3) 0.037(3) 0.031(3)
C66A 0.071(4) 0.076(4) 0.070(4) 0.014(4) 0.038(4) 0.028(4)
C1S 0.101(11) 0.29(3) 0.23(2) -0.01(2) 0.065(13) 0.095(15)
Cl1 0.0786(17) 0.118(2) 0.115(2) 0.0057(18) -0.0033(15) 0.0424(16)
Cl2 0.136(4) 0.253(7) 0.415(11) -0.112(7) -0.031(5) 0.142(5)
C2S 0.107(9) 0.093(8) 0.128(11) 0.013(7) 0.002(8) 0.053(7)
Cl3 0.166(4) 0.123(3) 0.119(3) -0.040(2) 0.026(3) 0.024(3)
Cl4 0.197(6) 0.208(6) 0.259(7) 0.076(5) 0.053(5) 0.129(5)

_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 O9 1.923(3) . ?
Fe1 O1 1.928(3) . ?
Fe1 O7 2.059(4) . ?
Fe1 O10 2.061(3) . ?
Fe1 O8 2.071(4) . ?
Fe1 O6 2.090(4) . ?
Fe2 O9 1.883(3) . ?
Fe2 O13 1.956(4) 3_665 ?
Fe2 O14 1.986(4) . ?
Fe2 O12 2.031(4) 3_665 ?
Fe2 O7 2.088(4) 3_665 ?
Fe2 O10 2.156(3) . ?
Fe3 O1 1.885(3) . ?
Fe3 O3 1.954(3) . ?
Fe3 O5 1.990(4) . ?
Fe3 O4 2.053(3) . ?
Fe3 O10 2.069(4) 2_655 ?
Fe3 O7 2.146(3) . ?
Fe4 O1 1.922(3) 2_655 ?
Fe4 O1 1.922(3) . ?
Fe4 O1 1.922(3) 3_665 ?
Fe4 O2 2.104(3) . ?
Fe4 O2 2.104(3) 2_655 ?
Fe4 O2 2.104(3) 3_665 ?
Fe5 O9 1.921(3) 2_655 ?
Fe5 O9 1.921(3) 3_665 ?
Fe5 O9 1.921(3) . ?
Fe5 O11 2.091(4) 2_655 ?
Fe5 O11 2.091(4) . ?
Fe5 O11 2.091(4) 3_665 ?
O2 C9 1.245(6) . ?
O3 C9 1.272(6) . ?
O4 C1 1.259(6) . ?
O5 C17 1.257(7) . ?
O6 C17 1.262(7) . ?
O7 Fe2 2.088(4) 2_655 ?
O8 C43 1.251(7) . ?
O10 Fe3 2.069(4) 3_665 ?
O11 C25 1.246(7) . ?
O12 C1 1.263(6) . ?
O12 Fe2 2.031(4) 2_655 ?
O13 C25 1.270(7) . ?
O13 Fe2 1.956(4) 2_655 ?
O14 C43 1.264(8) . ?
C1 C2 1.501(7) . ?
C2 C3 1.383(8) . ?
C2 C7 1.403(8) . ?
C3 C4 1.389(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10A 1.475(10) . ?
C9 C10 1.520(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.608(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.569(19) . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17 C18 1.498(9) . ?
C18 C19 1.397(13) . ?
C18 C23 1.402(11) . ?
C19 C20 1.409(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.351(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.465(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.497(7) . ?
C26 C28 1.393(10) . ?
C26 C27 1.399(9) . ?
C27 C29 1.415(9) . ?
C27 C31 1.477(11) . ?
C28 C45 1.376(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(13) . ?
C29 H29 0.9300 . ?
C30 C45 1.376(14) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C43 C60 1.473(10) . ?
C43 C60A 1.532(9) . ?
C45 H45 0.9300 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C66 1.33(4) . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C60A C61A 1.3900 . ?
C60A C65A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9300 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9300 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9300 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9300 . ?
C65A C66A 1.50(2) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C1S Cl2 1.607(16) . ?
C1S Cl1 1.74(2) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S Cl3 1.685(13) . ?
C2S Cl4 1.776(13) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?

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
O9 Fe1 O1 109.45(14) . . ?
O9 Fe1 O7 105.55(14) . . ?
O1 Fe1 O7 78.25(13) . . ?
O9 Fe1 O10 78.73(14) . . ?
O1 Fe1 O10 106.25(13) . . ?
O7 Fe1 O10 172.61(14) . . ?
O9 Fe1 O8 88.30(15) . . ?
O1 Fe1 O8 155.55(15) . . ?
O7 Fe1 O8 80.89(15) . . ?
O10 Fe1 O8 93.34(15) . . ?
O9 Fe1 O6 156.47(15) . . ?
O1 Fe1 O6 87.95(14) . . ?
O7 Fe1 O6 93.17(15) . . ?
O10 Fe1 O6 81.27(15) . . ?
O8 Fe1 O6 80.59(15) . . ?
O9 Fe2 O13 104.90(15) . 3_665 ?
O9 Fe2 O14 94.98(16) . . ?
O13 Fe2 O14 94.16(17) 3_665 . ?
O9 Fe2 O12 162.19(15) . 3_665 ?
O13 Fe2 O12 92.43(16) 3_665 3_665 ?
O14 Fe2 O12 87.72(18) . 3_665 ?
O9 Fe2 O7 91.86(14) . 3_665 ?
O13 Fe2 O7 90.89(16) 3_665 3_665 ?
O14 Fe2 O7 170.18(16) . 3_665 ?
O12 Fe2 O7 83.64(16) 3_665 3_665 ?
O9 Fe2 O10 77.21(13) . . ?
O13 Fe2 O10 172.06(17) 3_665 . ?
O14 Fe2 O10 93.27(15) . . ?
O12 Fe2 O10 85.07(14) 3_665 . ?
O7 Fe2 O10 81.36(13) 3_665 . ?
O1 Fe3 O3 103.54(14) . . ?
O1 Fe3 O5 95.25(15) . . ?
O3 Fe3 O5 93.90(15) . . ?
O1 Fe3 O4 162.55(14) . . ?
O3 Fe3 O4 93.55(14) . . ?
O5 Fe3 O4 86.95(16) . . ?
O1 Fe3 O10 92.04(13) . 2_655 ?
O3 Fe3 O10 90.11(14) . 2_655 ?
O5 Fe3 O10 170.63(14) . 2_655 ?
O4 Fe3 O10 84.35(15) . 2_655 ?
O1 Fe3 O7 77.01(13) . . ?
O3 Fe3 O7 172.15(15) . . ?
O5 Fe3 O7 93.84(15) . . ?
O4 Fe3 O7 85.58(14) . . ?
O10 Fe3 O7 82.04(13) 2_655 . ?
O1 Fe4 O1 93.77(13) 2_655 . ?
O1 Fe4 O1 93.77(13) 2_655 3_665 ?
O1 Fe4 O1 93.77(13) . 3_665 ?
O1 Fe4 O2 87.57(13) 2_655 . ?
O1 Fe4 O2 95.97(12) . . ?
O1 Fe4 O2 170.05(13) 3_665 . ?
O1 Fe4 O2 95.97(12) 2_655 2_655 ?
O1 Fe4 O2 170.05(13) . 2_655 ?
O1 Fe4 O2 87.57(13) 3_665 2_655 ?
O2 Fe4 O2 82.49(13) . 2_655 ?
O1 Fe4 O2 170.05(13) 2_655 3_665 ?
O1 Fe4 O2 87.57(13) . 3_665 ?
O1 Fe4 O2 95.97(12) 3_665 3_665 ?
O2 Fe4 O2 82.49(13) . 3_665 ?
O2 Fe4 O2 82.49(13) 2_655 3_665 ?
O9 Fe5 O9 93.60(13) 2_655 3_665 ?
O9 Fe5 O9 93.60(13) 2_655 . ?
O9 Fe5 O9 93.60(13) 3_665 . ?
O9 Fe5 O11 88.35(14) 2_655 2_655 ?
O9 Fe5 O11 95.30(14) 3_665 2_655 ?
O9 Fe5 O11 170.75(14) . 2_655 ?
O9 Fe5 O11 95.30(14) 2_655 . ?
O9 Fe5 O11 170.75(14) 3_665 . ?
O9 Fe5 O11 88.35(14) . . ?
O11 Fe5 O11 82.47(15) 2_655 . ?
O9 Fe5 O11 170.75(14) 2_655 3_665 ?
O9 Fe5 O11 88.35(14) 3_665 3_665 ?
O9 Fe5 O11 95.30(14) . 3_665 ?
O11 Fe5 O11 82.47(15) 2_655 3_665 ?
O11 Fe5 O11 82.47(15) . 3_665 ?
Fe3 O1 Fe4 126.22(17) . . ?
Fe3 O1 Fe1 104.56(14) . . ?
Fe4 O1 Fe1 129.20(16) . . ?
C9 O2 Fe4 136.0(3) . . ?
C9 O3 Fe3 131.2(3) . . ?
C1 O4 Fe3 128.9(3) . . ?
C17 O5 Fe3 126.5(3) . . ?
C17 O6 Fe1 129.4(4) . . ?
Fe1 O7 Fe2 123.87(17) . 2_655 ?
Fe1 O7 Fe3 91.62(13) . . ?
Fe2 O7 Fe3 97.39(15) 2_655 . ?
C43 O8 Fe1 129.8(4) . . ?
Fe2 O9 Fe5 125.52(18) . . ?
Fe2 O9 Fe1 104.45(16) . . ?
Fe5 O9 Fe1 130.02(18) . . ?
Fe1 O10 Fe3 123.87(16) . 3_665 ?
Fe1 O10 Fe2 91.01(13) . . ?
Fe3 O10 Fe2 97.66(15) 3_665 . ?
C25 O11 Fe5 138.2(3) . . ?
C1 O12 Fe2 131.1(3) . 2_655 ?
C25 O13 Fe2 130.0(3) . 2_655 ?
C43 O14 Fe2 126.6(3) . . ?
O4 C1 O12 126.0(5) . . ?
O4 C1 C2 117.4(5) . . ?
O12 C1 C2 116.6(4) . . ?
C3 C2 C7 121.3(5) . . ?
C3 C2 C1 117.6(5) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 121.3(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 117.3(6) . . ?
C6 C7 C8 119.3(6) . . ?
C2 C7 C8 123.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 O3 125.1(4) . . ?
O2 C9 C10A 118.8(9) . . ?
O3 C9 C10A 116.0(9) . . ?
O2 C9 C10 118.4(7) . . ?
O3 C9 C10 116.4(7) . . ?
C10A C9 C10 0.4(18) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 115.9(8) . . ?
C15 C10 C9 124.1(8) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 C16 120.3(7) . . ?
C10 C15 C16 119.7(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A C9 123.0(12) . . ?
C15A C10A C9 117.0(12) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C16A 121.7(12) . . ?
C12A C11A C16A 118.2(12) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O5 C17 O6 125.3(5) . . ?
O5 C17 C18 117.8(6) . . ?
O6 C17 C18 116.9(6) . . ?
C19 C18 C23 121.7(7) . . ?
C19 C18 C17 115.9(7) . . ?
C23 C18 C17 122.4(7) . . ?
C18 C19 C20 119.8(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 118.5(9) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 123.5(8) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C18 C23 C22 115.6(8) . . ?
C18 C23 C24 125.2(7) . . ?
C22 C23 C24 119.2(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 O13 124.6(5) . . ?
O11 C25 C26 119.8(5) . . ?
O13 C25 C26 115.7(5) . . ?
C28 C26 C27 119.7(6) . . ?
C28 C26 C25 117.7(6) . . ?
C27 C26 C25 122.6(5) . . ?
C26 C27 C29 117.2(7) . . ?
C26 C27 C31 124.6(6) . . ?
C29 C27 C31 118.1(7) . . ?
C45 C28 C26 122.0(8) . . ?
C45 C28 H28 119.0 . . ?
C26 C28 H28 119.0 . . ?
C30 C29 C27 121.2(8) . . ?
C30 C29 H29 119.4 . . ?
C27 C29 H29 119.4 . . ?
C29 C30 C45 121.8(7) . . ?
C29 C30 H30 119.1 . . ?
C45 C30 H30 119.1 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C43 O14 124.3(5) . . ?
O8 C43 C60 119.5(10) . . ?
O14 C43 C60 116.2(9) . . ?
O8 C43 C60A 114.7(7) . . ?
O14 C43 C60A 120.9(6) . . ?
C60 C43 C60A 7.7(10) . . ?
C28 C45 C30 118.0(9) . . ?
C28 C45 H45 121.0 . . ?
C30 C45 H45 121.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C43 121.3(12) . . ?
C65 C60 C43 118.6(11) . . ?
C66 C61 C60 129.6(13) . . ?
C66 C61 C62 110.2(13) . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61A C60A C65A 120.0 . . ?
C61A C60A C43 115.0(8) . . ?
C65A C60A C43 124.9(7) . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C60A 120.0 . . ?
C64A C65A C66A 118.8(9) . . ?
C60A C65A C66A 118.9(9) . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
Cl2 C1S Cl1 124.1(14) . . ?
Cl2 C1S H1S1 106.3 . . ?
Cl1 C1S H1S1 106.3 . . ?
Cl2 C1S H1S2 106.3 . . ?
Cl1 C1S H1S2 106.3 . . ?
H1S1 C1S H1S2 106.4 . . ?
Cl3 C2S Cl4 115.5(8) . . ?
Cl3 C2S H2S1 108.4 . . ?
Cl4 C2S H2S1 108.4 . . ?
Cl3 C2S H2S2 108.4 . . ?
Cl4 C2S H2S2 108.4 . . ?
H2S1 C2S H2S2 107.5 . . ?

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
O3 Fe3 O1 Fe4 -13.7(2) . . . . ?
O5 Fe3 O1 Fe4 -109.0(2) . . . . ?
O4 Fe3 O1 Fe4 154.5(5) . . . . ?
O10 Fe3 O1 Fe4 76.9(2) 2_655 . . . ?
O7 Fe3 O1 Fe4 158.2(2) . . . . ?
O3 Fe3 O1 Fe1 164.91(15) . . . . ?
O5 Fe3 O1 Fe1 69.61(16) . . . . ?
O4 Fe3 O1 Fe1 -26.9(6) . . . . ?
O10 Fe3 O1 Fe1 -104.49(15) 2_655 . . . ?
O7 Fe3 O1 Fe1 -23.14(14) . . . . ?
O1 Fe4 O1 Fe3 -78.5(3) 2_655 . . . ?
O1 Fe4 O1 Fe3 -172.59(19) 3_665 . . . ?
O2 Fe4 O1 Fe3 9.4(2) . . . . ?
O2 Fe4 O1 Fe3 89.9(8) 2_655 . . . ?
O2 Fe4 O1 Fe3 91.6(2) 3_665 . . . ?
O1 Fe4 O1 Fe1 103.19(10) 2_655 . . . ?
O1 Fe4 O1 Fe1 9.1(2) 3_665 . . . ?
O2 Fe4 O1 Fe1 -168.9(2) . . . . ?
O2 Fe4 O1 Fe1 -88.3(8) 2_655 . . . ?
O2 Fe4 O1 Fe1 -86.7(2) 3_665 . . . ?
O9 Fe1 O1 Fe3 126.59(15) . . . . ?
O7 Fe1 O1 Fe3 24.06(14) . . . . ?
O10 Fe1 O1 Fe3 -149.90(14) . . . . ?
O8 Fe1 O1 Fe3 -7.9(4) . . . . ?
O6 Fe1 O1 Fe3 -69.60(17) . . . . ?
O9 Fe1 O1 Fe4 -54.9(2) . . . . ?
O7 Fe1 O1 Fe4 -157.4(2) . . . . ?
O10 Fe1 O1 Fe4 28.7(2) . . . . ?
O8 Fe1 O1 Fe4 170.6(3) . . . . ?
O6 Fe1 O1 Fe4 109.0(2) . . . . ?
O1 Fe4 O2 C9 89.9(4) 2_655 . . . ?
O1 Fe4 O2 C9 -3.7(5) . . . . ?
O1 Fe4 O2 C9 -172.1(7) 3_665 . . . ?
O2 Fe4 O2 C9 -173.8(5) 2_655 . . . ?
O2 Fe4 O2 C9 -90.4(5) 3_665 . . . ?
O1 Fe3 O3 C9 15.4(4) . . . . ?
O5 Fe3 O3 C9 111.7(4) . . . . ?
O4 Fe3 O3 C9 -161.1(4) . . . . ?
O10 Fe3 O3 C9 -76.7(4) 2_655 . . . ?
O7 Fe3 O3 C9 -77.7(11) . . . . ?
O1 Fe3 O4 C1 -29.9(9) . . . . ?
O3 Fe3 O4 C1 138.6(5) . . . . ?
O5 Fe3 O4 C1 -127.7(5) . . . . ?
O10 Fe3 O4 C1 48.8(5) 2_655 . . . ?
O7 Fe3 O4 C1 -33.6(5) . . . . ?
O1 Fe3 O5 C17 -26.3(4) . . . . ?
O3 Fe3 O5 C17 -130.3(4) . . . . ?
O4 Fe3 O5 C17 136.3(4) . . . . ?
O10 Fe3 O5 C17 114.5(9) 2_655 . . . ?
O7 Fe3 O5 C17 51.0(4) . . . . ?
O9 Fe1 O6 C17 175.7(4) . . . . ?
O1 Fe1 O6 C17 36.8(4) . . . . ?
O7 Fe1 O6 C17 -41.3(4) . . . . ?
O10 Fe1 O6 C17 143.6(4) . . . . ?
O8 Fe1 O6 C17 -121.5(5) . . . . ?
O9 Fe1 O7 Fe2 -27.4(2) . . . 2_655 ?
O1 Fe1 O7 Fe2 79.7(2) . . . 2_655 ?
O10 Fe1 O7 Fe2 -152.1(9) . . . 2_655 ?
O8 Fe1 O7 Fe2 -113.1(2) . . . 2_655 ?
O6 Fe1 O7 Fe2 167.0(2) . . . 2_655 ?
O9 Fe1 O7 Fe3 -127.46(13) . . . . ?
O1 Fe1 O7 Fe3 -20.28(12) . . . . ?
O10 Fe1 O7 Fe3 107.9(10) . . . . ?
O8 Fe1 O7 Fe3 146.90(16) . . . . ?
O6 Fe1 O7 Fe3 66.96(14) . . . . ?
O1 Fe3 O7 Fe1 20.87(13) . . . . ?
O3 Fe3 O7 Fe1 115.8(10) . . . . ?
O5 Fe3 O7 Fe1 -73.63(15) . . . . ?
O4 Fe3 O7 Fe1 -160.27(16) . . . . ?
O10 Fe3 O7 Fe1 114.83(14) 2_655 . . . ?
O1 Fe3 O7 Fe2 -103.59(15) . . . 2_655 ?
O3 Fe3 O7 Fe2 -8.6(11) . . . 2_655 ?
O5 Fe3 O7 Fe2 161.90(15) . . . 2_655 ?
O4 Fe3 O7 Fe2 75.27(16) . . . 2_655 ?
O10 Fe3 O7 Fe2 -9.63(13) 2_655 . . 2_655 ?
O9 Fe1 O8 C43 34.2(5) . . . . ?
O1 Fe1 O8 C43 171.9(4) . . . . ?
O7 Fe1 O8 C43 140.2(5) . . . . ?
O10 Fe1 O8 C43 -44.4(5) . . . . ?
O6 Fe1 O8 C43 -125.0(5) . . . . ?
O13 Fe2 O9 Fe5 -14.1(3) 3_665 . . . ?
O14 Fe2 O9 Fe5 -109.8(2) . . . . ?
O12 Fe2 O9 Fe5 152.1(5) 3_665 . . . ?
O7 Fe2 O9 Fe5 77.3(2) 3_665 . . . ?
O10 Fe2 O9 Fe5 158.0(2) . . . . ?
O13 Fe2 O9 Fe1 164.67(17) 3_665 . . . ?
O14 Fe2 O9 Fe1 69.01(17) . . . . ?
O12 Fe2 O9 Fe1 -29.1(6) 3_665 . . . ?
O7 Fe2 O9 Fe1 -103.92(16) 3_665 . . . ?
O10 Fe2 O9 Fe1 -23.22(14) . . . . ?
O9 Fe5 O9 Fe2 -172.6(2) 2_655 . . . ?
O9 Fe5 O9 Fe2 -78.7(3) 3_665 . . . ?
O11 Fe5 O9 Fe2 85.5(9) 2_655 . . . ?
O11 Fe5 O9 Fe2 92.2(2) . . . . ?
O11 Fe5 O9 Fe2 9.9(2) 3_665 . . . ?
O9 Fe5 O9 Fe1 8.9(2) 2_655 . . . ?
O9 Fe5 O9 Fe1 102.78(11) 3_665 . . . ?
O11 Fe5 O9 Fe1 -93.0(9) 2_655 . . . ?
O11 Fe5 O9 Fe1 -86.3(2) . . . . ?
O11 Fe5 O9 Fe1 -168.5(2) 3_665 . . . ?
O1 Fe1 O9 Fe2 127.64(15) . . . . ?
O7 Fe1 O9 Fe2 -149.59(15) . . . . ?
O10 Fe1 O9 Fe2 24.21(14) . . . . ?
O8 Fe1 O9 Fe2 -69.54(17) . . . . ?
O6 Fe1 O9 Fe2 -8.1(4) . . . . ?
O1 Fe1 O9 Fe5 -53.6(2) . . . . ?
O7 Fe1 O9 Fe5 29.1(3) . . . . ?
O10 Fe1 O9 Fe5 -157.1(2) . . . . ?
O8 Fe1 O9 Fe5 109.2(2) . . . . ?
O6 Fe1 O9 Fe5 170.6(3) . . . . ?
O9 Fe1 O10 Fe3 79.6(2) . . . 3_665 ?
O1 Fe1 O10 Fe3 -27.6(2) . . . 3_665 ?
O7 Fe1 O10 Fe3 -154.3(9) . . . 3_665 ?
O8 Fe1 O10 Fe3 167.2(2) . . . 3_665 ?
O6 Fe1 O10 Fe3 -112.8(2) . . . 3_665 ?
O9 Fe1 O10 Fe2 -20.30(12) . . . . ?
O1 Fe1 O10 Fe2 -127.49(12) . . . . ?
O7 Fe1 O10 Fe2 105.8(10) . . . . ?
O8 Fe1 O10 Fe2 67.30(15) . . . . ?
O6 Fe1 O10 Fe2 147.24(15) . . . . ?
O9 Fe2 O10 Fe1 20.87(13) . . . . ?
O13 Fe2 O10 Fe1 127.2(11) 3_665 . . . ?
O14 Fe2 O10 Fe1 -73.49(16) . . . . ?
O12 Fe2 O10 Fe1 -160.92(16) 3_665 . . . ?
O7 Fe2 O10 Fe1 114.78(14) 3_665 . . . ?
O9 Fe2 O10 Fe3 -103.52(15) . . . 3_665 ?
O13 Fe2 O10 Fe3 2.8(12) 3_665 . . 3_665 ?
O14 Fe2 O10 Fe3 162.12(16) . . . 3_665 ?
O12 Fe2 O10 Fe3 74.69(16) 3_665 . . 3_665 ?
O7 Fe2 O10 Fe3 -9.61(13) 3_665 . . 3_665 ?
O9 Fe5 O11 C25 -0.2(5) 2_655 . . . ?
O9 Fe5 O11 C25 -164.4(8) 3_665 . . . ?
O9 Fe5 O11 C25 93.3(5) . . . . ?
O11 Fe5 O11 C25 -87.8(6) 2_655 . . . ?
O11 Fe5 O11 C25 -171.2(5) 3_665 . . . ?
O9 Fe2 O14 C43 -23.5(5) . . . . ?
O13 Fe2 O14 C43 -128.9(4) 3_665 . . . ?
O12 Fe2 O14 C43 138.8(5) 3_665 . . . ?
O7 Fe2 O14 C43 110.4(9) 3_665 . . . ?
O10 Fe2 O14 C43 53.9(4) . . . . ?
Fe3 O4 C1 O12 -9.0(9) . . . . ?
Fe3 O4 C1 C2 172.2(4) . . . . ?
Fe2 O12 C1 O4 4.2(10) 2_655 . . . ?
Fe2 O12 C1 C2 -176.9(4) 2_655 . . . ?
O4 C1 C2 C3 40.1(9) . . . . ?
O12 C1 C2 C3 -138.9(6) . . . . ?
O4 C1 C2 C7 -139.9(6) . . . . ?
O12 C1 C2 C7 41.1(9) . . . . ?
C7 C2 C3 C4 -2.3(10) . . . . ?
C1 C2 C3 C4 177.7(6) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C3 C4 C5 C6 1.6(12) . . . . ?
C4 C5 C6 C7 -3.1(12) . . . . ?
C5 C6 C7 C2 1.8(11) . . . . ?
C5 C6 C7 C8 179.2(7) . . . . ?
C3 C2 C7 C6 0.9(10) . . . . ?
C1 C2 C7 C6 -179.1(6) . . . . ?
C3 C2 C7 C8 -176.4(7) . . . . ?
C1 C2 C7 C8 3.6(11) . . . . ?
Fe4 O2 C9 O3 5.1(8) . . . . ?
Fe4 O2 C9 C10A -176.6(11) . . . . ?
Fe4 O2 C9 C10 -176.5(7) . . . . ?
Fe3 O3 C9 O2 -12.1(7) . . . . ?
Fe3 O3 C9 C10A 169.6(11) . . . . ?
Fe3 O3 C9 C10 169.5(7) . . . . ?
O2 C9 C10 C11 -38.1(10) . . . . ?
O3 C9 C10 C11 140.4(6) . . . . ?
C10A C9 C10 C11 128(100) . . . . ?
O2 C9 C10 C15 145.5(7) . . . . ?
O3 C9 C10 C15 -36.0(11) . . . . ?
C10A C9 C10 C15 -49(100) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -176.6(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C16 179.4(11) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 176.3(13) . . . . ?
C11 C10 C15 C16 -179.4(11) . . . . ?
C9 C10 C15 C16 -3.1(11) . . . . ?
O2 C9 C10A C11A -34.0(16) . . . . ?
O3 C9 C10A C11A 144.4(9) . . . . ?
C10 C9 C10A C11A -48(100) . . . . ?
O2 C9 C10A C15A 145.8(8) . . . . ?
O3 C9 C10A C15A -35.7(15) . . . . ?
C10 C9 C10A C15A 132(100) . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C9 C10A C11A C12A 179.9(19) . . . . ?
C15A C10A C11A C16A 175.9(18) . . . . ?
C9 C10A C11A C16A -4.2(16) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C16A C11A C12A C13A -176.1(17) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
C9 C10A C15A C14A -179.9(18) . . . . ?
Fe3 O5 C17 O6 -12.3(7) . . . . ?
Fe3 O5 C17 C18 169.5(4) . . . . ?
Fe1 O6 C17 O5 5.6(8) . . . . ?
Fe1 O6 C17 C18 -176.2(4) . . . . ?
O5 C17 C18 C19 148.5(8) . . . . ?
O6 C17 C18 C19 -29.9(10) . . . . ?
O5 C17 C18 C23 -33.4(11) . . . . ?
O6 C17 C18 C23 148.3(8) . . . . ?
C23 C18 C19 C20 5.7(15) . . . . ?
C17 C18 C19 C20 -176.1(8) . . . . ?
C18 C19 C20 C21 -4.0(15) . . . . ?
C19 C20 C21 C22 -0.4(16) . . . . ?
C20 C21 C22 C23 3.4(17) . . . . ?
C19 C18 C23 C22 -2.9(15) . . . . ?
C17 C18 C23 C22 179.1(8) . . . . ?
C19 C18 C23 C24 175.1(10) . . . . ?
C17 C18 C23 C24 -3.0(16) . . . . ?
C21 C22 C23 C18 -1.7(15) . . . . ?
C21 C22 C23 C24 -179.8(10) . . . . ?
Fe5 O11 C25 O13 -3.1(9) . . . . ?
Fe5 O11 C25 C26 177.0(4) . . . . ?
Fe2 O13 C25 O11 -3.6(8) 2_655 . . . ?
Fe2 O13 C25 C26 176.2(4) 2_655 . . . ?
O11 C25 C26 C28 -178.6(6) . . . . ?
O13 C25 C26 C28 1.5(8) . . . . ?
O11 C25 C26 C27 0.7(8) . . . . ?
O13 C25 C26 C27 -179.2(5) . . . . ?
C28 C26 C27 C29 -2.3(10) . . . . ?
C25 C26 C27 C29 178.4(6) . . . . ?
C28 C26 C27 C31 -179.3(8) . . . . ?
C25 C26 C27 C31 1.4(11) . . . . ?
C27 C26 C28 C45 0.1(12) . . . . ?
C25 C26 C28 C45 179.4(8) . . . . ?
C26 C27 C29 C30 2.3(11) . . . . ?
C31 C27 C29 C30 179.5(9) . . . . ?
C27 C29 C30 C45 0.1(14) . . . . ?
Fe1 O8 C43 O14 11.3(8) . . . . ?
Fe1 O8 C43 C60 -165.7(8) . . . . ?
Fe1 O8 C43 C60A -172.5(7) . . . . ?
Fe2 O14 C43 O8 -18.0(8) . . . . ?
Fe2 O14 C43 C60 159.1(8) . . . . ?
Fe2 O14 C43 C60A 166.0(8) . . . . ?
C26 C28 C45 C30 2.3(15) . . . . ?
C29 C30 C45 C28 -2.4(15) . . . . ?
O8 C43 C60 C61 5.0(13) . . . . ?
O14 C43 C60 C61 -172.2(7) . . . . ?
C60A C43 C60 C61 59(8) . . . . ?
O8 C43 C60 C65 -179.5(6) . . . . ?
O14 C43 C60 C65 3.3(11) . . . . ?
C60A C43 C60 C65 -126(9) . . . . ?
C65 C60 C61 C66 175.3(19) . . . . ?
C43 C60 C61 C66 -9.3(19) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C43 C60 C61 C62 175.5(13) . . . . ?
C66 C61 C62 C63 -176.1(16) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C43 C60 C65 C64 -175.6(13) . . . . ?
O8 C43 C60A C61A -13.5(12) . . . . ?
O14 C43 C60A C61A 162.8(7) . . . . ?
C60 C43 C60A C61A -143(9) . . . . ?
O8 C43 C60A C65A 170.2(7) . . . . ?
O14 C43 C60A C65A -13.5(13) . . . . ?
C60 C43 C60A C65A 41(8) . . . . ?
C65A C60A C61A C62A 0.0 . . . . ?
C43 C60A C61A C62A -176.5(12) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C60A 0.0 . . . . ?
C63A C64A C65A C66A 162.5(16) . . . . ?
C61A C60A C65A C64A 0.0 . . . . ?
C43 C60A C65A C64A 176.2(14) . . . . ?
C61A C60A C65A C66A -162.4(16) . . . . ?
C43 C60A C65A C66A 13.7(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.152