# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_y:\documents\orepw396\orepw396p4n
_database_code_depnum_ccdc_archive 'CCDC 882331'
#TrackingRef '- CIF.doc'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H190 Cl12 Fe8 O37'
_chemical_formula_weight         3625.36

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'
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           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   20.1880(3)
_cell_length_b                   20.1880(3)
_cell_length_c                   21.5726(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8792.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8567
_cell_measurement_theta_min      2.8269
_cell_measurement_theta_max      31.9674

_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3764
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_reflns_number            61772
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.34
_reflns_number_total             8052
_reflns_number_gt                5579
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0769P)^2^+13.5617P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8052
_refine_ls_number_parameters     517
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.11339(3) 0.41221(3) 0.17759(3) 0.01622(17) Uani 1 1 d . . .
Fe2 Fe 0.04188(3) 0.27722(3) 0.18727(3) 0.01658(17) Uani 1 1 d . . .
O9 O 0.20839(14) 0.38934(16) 0.18081(14) 0.0180(7) Uani 1 1 d . . .
O1 O 0.01704(15) 0.43907(14) 0.18092(14) 0.0200(7) Uani 1 1 d . . .
O2 O -0.03394(15) 0.34165(15) 0.19201(15) 0.0222(7) Uani 1 1 d . . .
O3 O 0.00103(15) 0.23306(15) 0.26022(14) 0.0226(7) Uani 1 1 d . . .
O4 O 0.12552(15) 0.48302(14) 0.24130(14) 0.0214(7) Uani 1 1 d . . .
O5 O -0.01461(15) 0.22971(15) 0.12631(14) 0.0217(7) Uani 1 1 d . . .
O6 O 0.12794(15) 0.47520(15) 0.10846(14) 0.0227(7) Uani 1 1 d . . .
O7 O 0.09695(14) 0.33855(14) 0.23982(13) 0.0177(7) Uani 1 1 d . . .
O8 O 0.08893(14) 0.33432(14) 0.12381(13) 0.0177(7) Uani 1 1 d . . .
C1 C -0.0342(2) 0.4039(2) 0.1899(2) 0.0202(10) Uani 1 1 d . . .
C2 C -0.0994(2) 0.4386(2) 0.2017(2) 0.0268(11) Uani 1 1 d . . .
C3 C -0.0982(3) 0.5085(3) 0.1773(4) 0.068(2) Uani 1 1 d . . .
H3A H -0.0613 0.5327 0.1962 0.102 Uiso 1 1 calc R . .
H3B H -0.1400 0.5307 0.1876 0.102 Uiso 1 1 calc R . .
H3C H -0.0926 0.5077 0.1322 0.102 Uiso 1 1 calc R . .
C4 C -0.1104(3) 0.4378(4) 0.2717(3) 0.0546(18) Uani 1 1 d . . .
H4A H -0.1071 0.3922 0.2870 0.082 Uiso 1 1 calc R . .
H4B H -0.1545 0.4554 0.2812 0.082 Uiso 1 1 calc R . .
H4C H -0.0767 0.4653 0.2920 0.082 Uiso 1 1 calc R . .
C5 C -0.1557(3) 0.4003(3) 0.1716(3) 0.0490(16) Uani 1 1 d . . .
H5A H -0.1479 0.3974 0.1268 0.074 Uiso 1 1 calc R . .
H5B H -0.1977 0.4232 0.1793 0.074 Uiso 1 1 calc R . .
H5C H -0.1576 0.3556 0.1892 0.074 Uiso 1 1 calc R . .
C6 C 0.1724(2) 0.5097(2) 0.2697(2) 0.0194(10) Uani 1 1 d . . .
C7 C 0.1553(2) 0.5615(2) 0.3186(2) 0.0270(11) Uani 1 1 d . . .
C8 C 0.1539(3) 0.6276(3) 0.2829(3) 0.0517(17) Uani 1 1 d . . .
H8A H 0.1981 0.6372 0.2665 0.078 Uiso 1 1 calc R . .
H8B H 0.1403 0.6633 0.3109 0.078 Uiso 1 1 calc R . .
H8C H 0.1223 0.6244 0.2485 0.078 Uiso 1 1 calc R . .
C9 C 0.2073(3) 0.5646(3) 0.3691(3) 0.0491(17) Uani 1 1 d . . .
H9A H 0.2115 0.5210 0.3886 0.074 Uiso 1 1 calc R . .
H9B H 0.1941 0.5973 0.4003 0.074 Uiso 1 1 calc R . .
H9C H 0.2499 0.5774 0.3510 0.074 Uiso 1 1 calc R . .
C10 C 0.0872(3) 0.5482(3) 0.3465(3) 0.0383(14) Uani 1 1 d . . .
H10A H 0.0539 0.5473 0.3134 0.057 Uiso 1 1 calc R . .
H10B H 0.0762 0.5833 0.3761 0.057 Uiso 1 1 calc R . .
H10C H 0.0877 0.5053 0.3679 0.057 Uiso 1 1 calc R . .
C11 C 0.1750(2) 0.5154(2) 0.0982(2) 0.0206(10) Uani 1 1 d . . .
C12 C 0.1637(2) 0.5707(2) 0.0518(2) 0.0226(10) Uani 1 1 d . . .
C13 C 0.1480(4) 0.6318(3) 0.0914(3) 0.0542(18) Uani 1 1 d . . .
H13A H 0.1868 0.6434 0.1164 0.081 Uiso 1 1 calc R . .
H13B H 0.1105 0.6220 0.1187 0.081 Uiso 1 1 calc R . .
H13C H 0.1366 0.6690 0.0642 0.081 Uiso 1 1 calc R . .
C14 C 0.1050(3) 0.5558(3) 0.0101(3) 0.0452(16) Uani 1 1 d . . .
H14A H 0.0970 0.5937 -0.0174 0.068 Uiso 1 1 calc R . .
H14B H 0.0657 0.5478 0.0356 0.068 Uiso 1 1 calc R . .
H14C H 0.1146 0.5164 -0.0149 0.068 Uiso 1 1 calc R . .
C15 C 0.2261(3) 0.5814(3) 0.0138(3) 0.0400(14) Uani 1 1 d . . .
H15A H 0.2639 0.5875 0.0416 0.060 Uiso 1 1 calc R . .
H15B H 0.2208 0.6209 -0.0122 0.060 Uiso 1 1 calc R . .
H15C H 0.2338 0.5427 -0.0127 0.060 Uiso 1 1 calc R . .
C16 C 0.1022(2) 0.3471(2) 0.3025(2) 0.0186(10) Uani 1 1 d . . .
C17 C 0.1642(2) 0.3524(2) 0.3296(2) 0.0227(10) Uani 1 1 d . . .
H17 H 0.2029 0.3483 0.3049 0.027 Uiso 1 1 calc R . .
C18 C 0.1699(2) 0.3637(2) 0.3924(2) 0.0228(10) Uani 1 1 d . . .
H18 H 0.2128 0.3671 0.4102 0.027 Uiso 1 1 calc R . .
C19 C 0.1144(2) 0.3701(2) 0.4304(2) 0.0224(10) Uani 1 1 d . . .
C20 C 0.0520(2) 0.3630(2) 0.4018(2) 0.0261(11) Uani 1 1 d . . .
H20 H 0.0131 0.3658 0.4265 0.031 Uiso 1 1 calc R . .
C21 C 0.0460(2) 0.3522(2) 0.3392(2) 0.0221(10) Uani 1 1 d . . .
H21 H 0.0033 0.3482 0.3210 0.027 Uiso 1 1 calc R . .
C22 C 0.1196(2) 0.3832(2) 0.4975(2) 0.0263(11) Uani 1 1 d . . .
C23 C 0.1691(3) 0.3554(3) 0.5333(2) 0.0349(13) Uani 1 1 d . . .
H23 H 0.2018 0.3286 0.5140 0.042 Uiso 1 1 calc R . .
C24 C 0.1720(3) 0.3657(3) 0.5964(3) 0.0440(15) Uani 1 1 d . . .
H24 H 0.2060 0.3453 0.6202 0.053 Uiso 1 1 calc R . .
C25 C 0.1252(3) 0.4061(3) 0.6253(2) 0.0448(16) Uani 1 1 d . . .
H25 H 0.1264 0.4124 0.6689 0.054 Uiso 1 1 calc R . .
C26 C 0.0772(3) 0.4366(3) 0.5903(3) 0.0461(16) Uani 1 1 d . . .
H26 H 0.0462 0.4657 0.6092 0.055 Uiso 1 1 calc R . .
C27 C 0.0743(3) 0.4246(3) 0.5269(2) 0.0384(14) Uani 1 1 d . . .
H27 H 0.0406 0.4453 0.5030 0.046 Uiso 1 1 calc R . .
C28 C 0.0874(2) 0.3242(2) 0.0608(2) 0.0187(10) Uani 1 1 d . . .
C29 C 0.1114(2) 0.2646(2) 0.0361(2) 0.0206(10) Uani 1 1 d . . .
H29 H 0.1295 0.2319 0.0630 0.025 Uiso 1 1 calc R . .
C30 C 0.1088(2) 0.2530(2) -0.0268(2) 0.0210(10) Uani 1 1 d . . .
H30 H 0.1246 0.2121 -0.0428 0.025 Uiso 1 1 calc R . .
C31 C 0.0831(2) 0.3006(2) -0.0680(2) 0.0196(10) Uani 1 1 d . . .
C32 C 0.0604(2) 0.3597(2) -0.0421(2) 0.0201(10) Uani 1 1 d . . .
H32 H 0.0433 0.3931 -0.0687 0.024 Uiso 1 1 calc R . .
C33 C 0.0618(2) 0.3713(2) 0.0215(2) 0.0210(10) Uani 1 1 d . . .
H33 H 0.0451 0.4118 0.0377 0.025 Uiso 1 1 calc R . .
C34 C 0.0799(2) 0.2882(2) -0.1356(2) 0.0213(10) Uani 1 1 d . . .
C35 C 0.1250(2) 0.2460(2) -0.1650(2) 0.0242(11) Uani 1 1 d . . .
H35 H 0.1579 0.2240 -0.1412 0.029 Uiso 1 1 calc R . .
C36 C 0.1220(2) 0.2358(2) -0.2284(2) 0.0282(11) Uani 1 1 d . . .
H36 H 0.1533 0.2071 -0.2475 0.034 Uiso 1 1 calc R . .
C37 C 0.0751(3) 0.2663(2) -0.2644(2) 0.0283(11) Uani 1 1 d . . .
H37 H 0.0737 0.2588 -0.3079 0.034 Uiso 1 1 calc R . .
C38 C 0.0295(3) 0.3082(3) -0.2362(2) 0.0307(12) Uani 1 1 d . . .
H38 H -0.0036 0.3294 -0.2605 0.037 Uiso 1 1 calc R . .
C39 C 0.0323(2) 0.3192(2) -0.1727(2) 0.0271(11) Uani 1 1 d . . .
H39 H 0.0011 0.3483 -0.1540 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.01415(9) 0.71256(8) 0.42085(9) 0.0603(5) Uani 1 1 d . . .
Cl2 Cl 0.12351(12) 0.88294(9) 0.47754(10) 0.0786(6) Uani 1 1 d . . .
Cl3 Cl 0.16169(11) 0.76833(12) 0.40724(15) 0.1108(10) Uani 1 1 d . . .
C70 C 0.0409(3) 0.7863(3) 0.4496(3) 0.0511(16) Uani 1 1 d . . .
H70 H 0.0097 0.8131 0.4710 0.061 Uiso 1 1 calc R . .
C71 C 0.1001(3) 0.8082(3) 0.4443(3) 0.0526(17) Uani 1 1 d . . .
O50 O 0.2500 0.2500 0.1473(4) 0.0360(18) Uani 1 4 d SD . .
H50 H 0.2500 0.2500 0.1073(10) 0.08(6) Uiso 1 4 d SD . .
H51 H 0.2500 0.2500 0.1876(10) 0.12(8) Uiso 1 4 d SD . .
H50A H 0.215(3) 0.351(3) 0.181(3) 0.05(2) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0151(3) 0.0143(3) 0.0193(3) 0.0007(3) 0.0020(3) -0.0004(2)
Fe2 0.0148(3) 0.0148(3) 0.0201(3) 0.0009(3) 0.0011(3) -0.0009(2)
O9 0.0149(16) 0.0120(16) 0.0272(18) -0.0002(14) 0.0028(13) 0.0003(13)
O1 0.0176(16) 0.0171(16) 0.0253(17) 0.0006(13) 0.0012(13) 0.0017(13)
O2 0.0173(16) 0.0185(17) 0.0307(18) 0.0009(14) -0.0003(14) -0.0005(13)
O3 0.0247(18) 0.0175(17) 0.0255(18) 0.0016(14) 0.0067(14) -0.0004(13)
O4 0.0185(17) 0.0172(16) 0.0284(18) -0.0045(13) 0.0007(14) -0.0003(13)
O5 0.0168(16) 0.0193(17) 0.0290(18) -0.0001(14) -0.0029(14) -0.0004(13)
O6 0.0209(17) 0.0217(17) 0.0254(18) 0.0059(14) 0.0021(14) -0.0025(14)
O7 0.0197(16) 0.0176(16) 0.0159(16) 0.0001(12) 0.0002(13) -0.0003(13)
O8 0.0191(16) 0.0167(16) 0.0173(16) 0.0001(12) 0.0004(13) -0.0026(13)
C1 0.017(2) 0.028(3) 0.016(2) -0.0013(19) -0.0037(18) 0.0068(19)
C2 0.019(3) 0.029(3) 0.032(3) 0.002(2) -0.001(2) 0.007(2)
C3 0.034(3) 0.033(3) 0.138(7) 0.031(4) 0.018(4) 0.016(3)
C4 0.048(4) 0.080(5) 0.036(3) -0.014(3) 0.005(3) 0.025(3)
C5 0.020(3) 0.058(4) 0.070(4) -0.007(3) 0.000(3) 0.012(3)
C6 0.022(3) 0.013(2) 0.023(2) 0.0013(19) 0.004(2) 0.0033(19)
C7 0.029(3) 0.021(2) 0.031(3) -0.011(2) 0.003(2) 0.000(2)
C8 0.070(5) 0.024(3) 0.060(4) -0.012(3) 0.015(4) 0.006(3)
C9 0.038(3) 0.064(4) 0.046(4) -0.034(3) -0.006(3) 0.014(3)
C10 0.036(3) 0.041(3) 0.038(3) -0.016(3) 0.013(3) -0.001(3)
C11 0.019(2) 0.020(2) 0.023(2) -0.0021(19) 0.003(2) 0.0050(19)
C12 0.023(3) 0.019(2) 0.026(3) 0.008(2) 0.000(2) 0.0042(19)
C13 0.084(5) 0.026(3) 0.053(4) 0.011(3) 0.004(4) 0.021(3)
C14 0.032(3) 0.055(4) 0.048(4) 0.035(3) -0.015(3) -0.004(3)
C15 0.030(3) 0.044(3) 0.047(3) 0.024(3) 0.006(3) 0.001(3)
C16 0.021(2) 0.015(2) 0.020(2) 0.0009(18) -0.0004(19) 0.0013(18)
C17 0.017(2) 0.026(3) 0.024(3) -0.002(2) 0.0029(19) -0.0011(19)
C18 0.019(2) 0.023(3) 0.026(3) -0.001(2) -0.005(2) 0.0000(19)
C19 0.023(3) 0.023(3) 0.021(2) -0.001(2) 0.000(2) -0.006(2)
C20 0.021(3) 0.033(3) 0.024(3) -0.003(2) 0.007(2) -0.002(2)
C21 0.018(2) 0.028(3) 0.020(2) -0.001(2) 0.0004(19) -0.002(2)
C22 0.026(3) 0.030(3) 0.024(3) -0.002(2) 0.003(2) -0.011(2)
C23 0.039(3) 0.038(3) 0.028(3) -0.006(2) -0.007(2) -0.001(2)
C24 0.057(4) 0.048(4) 0.027(3) -0.001(3) -0.015(3) -0.007(3)
C25 0.052(4) 0.065(4) 0.017(3) -0.003(3) 0.004(3) -0.018(3)
C26 0.032(3) 0.073(5) 0.033(3) -0.018(3) 0.007(3) -0.011(3)
C27 0.027(3) 0.061(4) 0.028(3) -0.006(3) 0.001(2) -0.005(3)
C28 0.014(2) 0.020(2) 0.021(2) -0.0020(19) 0.0011(18) -0.0044(18)
C29 0.020(2) 0.014(2) 0.028(3) 0.0031(19) 0.000(2) 0.0020(18)
C30 0.020(2) 0.017(2) 0.027(3) -0.0022(19) 0.003(2) 0.0009(19)
C31 0.015(2) 0.019(2) 0.025(2) -0.0003(19) 0.0025(19) -0.0015(18)
C32 0.016(2) 0.021(2) 0.024(3) 0.0023(19) -0.0009(19) 0.0020(18)
C33 0.020(2) 0.017(2) 0.027(3) -0.0015(19) 0.002(2) 0.0026(19)
C34 0.020(2) 0.020(2) 0.024(3) 0.000(2) 0.000(2) -0.0059(19)
C35 0.024(3) 0.017(2) 0.032(3) -0.002(2) 0.000(2) 0.000(2)
C36 0.030(3) 0.025(3) 0.030(3) -0.008(2) 0.005(2) -0.001(2)
C37 0.035(3) 0.029(3) 0.021(3) -0.002(2) -0.001(2) -0.005(2)
C38 0.030(3) 0.038(3) 0.025(3) -0.001(2) -0.008(2) 0.004(2)
C39 0.023(3) 0.026(3) 0.032(3) -0.002(2) 0.001(2) 0.003(2)
Cl1 0.0575(10) 0.0438(9) 0.0797(13) -0.0079(8) -0.0199(9) 0.0023(8)
Cl2 0.1106(17) 0.0409(10) 0.0844(14) -0.0060(9) 0.0100(12) -0.0225(10)
Cl3 0.0680(14) 0.0912(17) 0.173(3) -0.0567(17) 0.0433(16) -0.0109(12)
C70 0.058(4) 0.043(4) 0.053(4) 0.001(3) -0.001(3) 0.007(3)
C71 0.059(4) 0.047(4) 0.052(4) 0.002(3) 0.008(3) 0.006(3)
O50 0.034(3) 0.034(3) 0.041(5) 0.000 0.000 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O9 1.974(3) . ?
Fe1 O6 1.982(3) . ?
Fe1 O4 1.998(3) . ?
Fe1 O8 2.016(3) . ?
Fe1 O1 2.021(3) . ?
Fe1 O7 2.031(3) . ?
Fe2 O9 1.969(3) 3 ?
Fe2 O5 1.988(3) . ?
Fe2 O3 1.988(3) . ?
Fe2 O2 2.011(3) . ?
Fe2 O7 2.013(3) . ?
Fe2 O8 2.026(3) . ?
O9 Fe2 1.969(3) 4 ?
O9 H50A 0.79(6) . ?
O1 C1 1.271(5) . ?
O2 C1 1.257(5) . ?
O3 C6 1.260(5) 3 ?
O4 C6 1.249(5) . ?
O5 C11 1.260(5) 3 ?
O6 C11 1.270(5) . ?
O7 C16 1.367(5) . ?
O8 C28 1.375(5) . ?
C1 C2 1.513(6) . ?
C2 C3 1.506(7) . ?
C2 C5 1.520(8) . ?
C2 C4 1.528(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O3 1.260(5) 4 ?
C6 C7 1.525(6) . ?
C7 C9 1.514(7) . ?
C7 C10 1.526(7) . ?
C7 C8 1.540(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O5 1.260(5) 4 ?
C11 C12 1.516(6) . ?
C12 C14 1.517(7) . ?
C12 C15 1.518(7) . ?
C12 C13 1.532(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 C17 1.386(6) . ?
C16 C21 1.387(6) . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(6) . ?
C19 C22 1.475(6) . ?
C20 C21 1.375(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.382(7) . ?
C22 C27 1.391(7) . ?
C23 C24 1.377(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.376(6) . ?
C28 C29 1.402(6) . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(6) . ?
C31 C34 1.481(6) . ?
C32 C33 1.392(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.398(7) . ?
C34 C35 1.399(6) . ?
C35 C36 1.386(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
Cl1 C70 1.701(7) . ?
Cl2 C71 1.736(7) . ?
Cl3 C71 1.682(7) . ?
C70 C71 1.281(9) . ?
C70 H70 0.9500 . ?
O50 H50 0.862(19) . ?
O50 H51 0.868(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Fe1 O6 91.87(13) . . ?
O9 Fe1 O4 91.38(13) . . ?
O6 Fe1 O4 92.31(13) . . ?
O9 Fe1 O8 94.36(13) . . ?
O6 Fe1 O8 95.96(12) . . ?
O4 Fe1 O8 169.77(12) . . ?
O9 Fe1 O1 175.46(13) . . ?
O6 Fe1 O1 89.84(12) . . ?
O4 Fe1 O1 84.35(12) . . ?
O8 Fe1 O1 89.65(12) . . ?
O9 Fe1 O7 87.95(12) . . ?
O6 Fe1 O7 172.57(13) . . ?
O4 Fe1 O7 95.12(12) . . ?
O8 Fe1 O7 76.65(12) . . ?
O1 Fe1 O7 90.90(12) . . ?
O9 Fe2 O5 90.99(13) 3 . ?
O9 Fe2 O3 91.84(13) 3 . ?
O5 Fe2 O3 93.98(13) . . ?
O9 Fe2 O2 175.21(13) 3 . ?
O5 Fe2 O2 84.78(12) . . ?
O3 Fe2 O2 86.22(13) . . ?
O9 Fe2 O7 94.84(13) 3 . ?
O5 Fe2 O7 170.45(12) . . ?
O3 Fe2 O7 93.39(12) . . ?
O2 Fe2 O7 89.65(12) . . ?
O9 Fe2 O8 91.33(12) 3 . ?
O5 Fe2 O8 95.53(12) . . ?
O3 Fe2 O8 169.92(12) . . ?
O2 Fe2 O8 91.33(12) . . ?
O7 Fe2 O8 76.80(12) . . ?
Fe2 O9 Fe1 121.55(16) 4 . ?
Fe2 O9 H50A 126(5) 4 . ?
Fe1 O9 H50A 113(5) . . ?
C1 O1 Fe1 129.8(3) . . ?
C1 O2 Fe2 130.4(3) . . ?
C6 O3 Fe2 129.4(3) 3 . ?
C6 O4 Fe1 137.6(3) . . ?
C11 O5 Fe2 138.5(3) 3 . ?
C11 O6 Fe1 130.8(3) . . ?
C16 O7 Fe2 132.6(3) . . ?
C16 O7 Fe1 123.3(3) . . ?
Fe2 O7 Fe1 99.70(13) . . ?
C28 O8 Fe1 133.7(3) . . ?
C28 O8 Fe2 124.9(3) . . ?
Fe1 O8 Fe2 99.78(13) . . ?
O2 C1 O1 124.1(4) . . ?
O2 C1 C2 117.5(4) . . ?
O1 C1 C2 118.3(4) . . ?
C3 C2 C1 111.2(4) . . ?
C3 C2 C5 109.9(5) . . ?
C1 C2 C5 110.0(4) . . ?
C3 C2 C4 111.0(5) . . ?
C1 C2 C4 106.7(4) . . ?
C5 C2 C4 108.0(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 125.7(4) . 4 ?
O4 C6 C7 117.6(4) . . ?
O3 C6 C7 116.7(4) 4 . ?
C9 C7 C6 111.6(4) . . ?
C9 C7 C10 110.3(5) . . ?
C6 C7 C10 110.8(4) . . ?
C9 C7 C8 109.7(5) . . ?
C6 C7 C8 104.7(4) . . ?
C10 C7 C8 109.5(5) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 124.3(4) 4 . ?
O5 C11 C12 117.4(4) 4 . ?
O6 C11 C12 118.3(4) . . ?
C11 C12 C14 111.2(4) . . ?
C11 C12 C15 109.6(4) . . ?
C14 C12 C15 110.8(4) . . ?
C11 C12 C13 104.8(4) . . ?
C14 C12 C13 109.1(5) . . ?
C15 C12 C13 111.0(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 C17 119.8(4) . . ?
O7 C16 C21 120.7(4) . . ?
C17 C16 C21 119.5(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 116.7(4) . . ?
C18 C19 C22 122.4(4) . . ?
C20 C19 C22 120.8(4) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 117.7(5) . . ?
C23 C22 C19 121.8(5) . . ?
C27 C22 C19 120.5(5) . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 121.6(6) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
O8 C28 C33 121.0(4) . . ?
O8 C28 C29 119.7(4) . . ?
C33 C28 C29 119.3(4) . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 116.9(4) . . ?
C32 C31 C34 121.6(4) . . ?
C30 C31 C34 121.5(4) . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C28 C33 C32 119.9(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C39 C34 C35 117.5(4) . . ?
C39 C34 C31 121.2(4) . . ?
C35 C34 C31 121.3(4) . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 118.9(5) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 121.3(5) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C71 C70 Cl1 124.5(6) . . ?
C71 C70 H70 117.8 . . ?
Cl1 C70 H70 117.8 . . ?
C70 C71 Cl3 124.6(6) . . ?
C70 C71 Cl2 121.1(5) . . ?
Cl3 C71 Cl2 114.3(4) . . ?
H50 O50 H51 180.000(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
O6 Fe1 O9 Fe2 52.30(19) . . . 4 ?
O4 Fe1 O9 Fe2 -40.06(19) . . . 4 ?
O8 Fe1 O9 Fe2 148.42(18) . . . 4 ?
O1 Fe1 O9 Fe2 -59.8(17) . . . 4 ?
O7 Fe1 O9 Fe2 -135.13(18) . . . 4 ?
O9 Fe1 O1 C1 -107.0(16) . . . . ?
O6 Fe1 O1 C1 140.8(4) . . . . ?
O4 Fe1 O1 C1 -126.8(4) . . . . ?
O8 Fe1 O1 C1 44.9(4) . . . . ?
O7 Fe1 O1 C1 -31.8(4) . . . . ?
O9 Fe2 O2 C1 -160.8(14) 3 . . . ?
O5 Fe2 O2 C1 -132.7(4) . . . . ?
O3 Fe2 O2 C1 133.0(4) . . . . ?
O7 Fe2 O2 C1 39.5(4) . . . . ?
O8 Fe2 O2 C1 -37.3(4) . . . . ?
O9 Fe2 O3 C6 -42.0(4) 3 . . 3 ?
O5 Fe2 O3 C6 49.1(4) . . . 3 ?
O2 Fe2 O3 C6 133.6(4) . . . 3 ?
O7 Fe2 O3 C6 -137.0(4) . . . 3 ?
O8 Fe2 O3 C6 -150.3(6) . . . 3 ?
O9 Fe1 O4 C6 6.2(4) . . . . ?
O6 Fe1 O4 C6 -85.7(4) . . . . ?
O8 Fe1 O4 C6 130.3(7) . . . . ?
O1 Fe1 O4 C6 -175.3(4) . . . . ?
O7 Fe1 O4 C6 94.3(4) . . . . ?
O9 Fe2 O5 C11 7.9(5) 3 . . 3 ?
O3 Fe2 O5 C11 -84.0(5) . . . 3 ?
O2 Fe2 O5 C11 -169.9(5) . . . 3 ?
O7 Fe2 O5 C11 135.5(7) . . . 3 ?
O8 Fe2 O5 C11 99.3(5) . . . 3 ?
O9 Fe1 O6 C11 -38.4(4) . . . . ?
O4 Fe1 O6 C11 53.0(4) . . . . ?
O8 Fe1 O6 C11 -133.0(4) . . . . ?
O1 Fe1 O6 C11 137.4(4) . . . . ?
O7 Fe1 O6 C11 -126.9(9) . . . . ?
O9 Fe2 O7 C16 -93.7(4) 3 . . . ?
O5 Fe2 O7 C16 138.9(7) . . . . ?
O3 Fe2 O7 C16 -1.6(4) . . . . ?
O2 Fe2 O7 C16 84.6(4) . . . . ?
O8 Fe2 O7 C16 176.1(4) . . . . ?
O9 Fe2 O7 Fe1 110.28(13) 3 . . . ?
O5 Fe2 O7 Fe1 -17.1(8) . . . . ?
O3 Fe2 O7 Fe1 -157.58(13) . . . . ?
O2 Fe2 O7 Fe1 -71.39(13) . . . . ?
O8 Fe2 O7 Fe1 20.05(12) . . . . ?
O9 Fe1 O7 C16 85.8(3) . . . . ?
O6 Fe1 O7 C16 174.6(9) . . . . ?
O4 Fe1 O7 C16 -5.4(3) . . . . ?
O8 Fe1 O7 C16 -179.2(3) . . . . ?
O1 Fe1 O7 C16 -89.8(3) . . . . ?
O9 Fe1 O7 Fe2 -115.15(14) . . . . ?
O6 Fe1 O7 Fe2 -26.4(10) . . . . ?
O4 Fe1 O7 Fe2 153.66(13) . . . . ?
O8 Fe1 O7 Fe2 -20.18(12) . . . . ?
O1 Fe1 O7 Fe2 69.25(13) . . . . ?
O9 Fe1 O8 C28 -87.6(4) . . . . ?
O6 Fe1 O8 C28 4.8(4) . . . . ?
O4 Fe1 O8 C28 148.5(6) . . . . ?
O1 Fe1 O8 C28 94.6(4) . . . . ?
O7 Fe1 O8 C28 -174.4(4) . . . . ?
O9 Fe1 O8 Fe2 106.90(13) . . . . ?
O6 Fe1 O8 Fe2 -160.76(13) . . . . ?
O4 Fe1 O8 Fe2 -17.0(8) . . . . ?
O1 Fe1 O8 Fe2 -70.96(13) . . . . ?
O7 Fe1 O8 Fe2 20.05(12) . . . . ?
O9 Fe2 O8 C28 77.9(3) 3 . . . ?
O5 Fe2 O8 C28 -13.3(3) . . . . ?
O3 Fe2 O8 C28 -173.9(6) . . . . ?
O2 Fe2 O8 C28 -98.1(3) . . . . ?
O7 Fe2 O8 C28 172.5(3) . . . . ?
O9 Fe2 O8 Fe1 -114.88(14) 3 . . . ?
O5 Fe2 O8 Fe1 154.00(13) . . . . ?
O3 Fe2 O8 Fe1 -6.6(8) . . . . ?
O2 Fe2 O8 Fe1 69.11(13) . . . . ?
O7 Fe2 O8 Fe1 -20.22(12) . . . . ?
Fe2 O2 C1 O1 3.5(7) . . . . ?
Fe2 O2 C1 C2 -173.6(3) . . . . ?
Fe1 O1 C1 O2 -8.1(6) . . . . ?
Fe1 O1 C1 C2 169.0(3) . . . . ?
O2 C1 C2 C3 -161.0(5) . . . . ?
O1 C1 C2 C3 21.7(7) . . . . ?
O2 C1 C2 C5 -39.1(6) . . . . ?
O1 C1 C2 C5 143.7(5) . . . . ?
O2 C1 C2 C4 77.8(6) . . . . ?
O1 C1 C2 C4 -99.5(5) . . . . ?
Fe1 O4 C6 O3 5.5(7) . . . 4 ?
Fe1 O4 C6 C7 -176.7(3) . . . . ?
O4 C6 C7 C9 151.6(5) . . . . ?
O3 C6 C7 C9 -30.4(6) 4 . . . ?
O4 C6 C7 C10 28.1(6) . . . . ?
O3 C6 C7 C10 -153.9(4) 4 . . . ?
O4 C6 C7 C8 -89.8(5) . . . . ?
O3 C6 C7 C8 88.2(5) 4 . . . ?
Fe1 O6 C11 O5 13.3(7) . . . 4 ?
Fe1 O6 C11 C12 -162.8(3) . . . . ?
O5 C11 C12 C14 165.2(4) 4 . . . ?
O6 C11 C12 C14 -18.4(6) . . . . ?
O5 C11 C12 C15 42.3(6) 4 . . . ?
O6 C11 C12 C15 -141.3(5) . . . . ?
O5 C11 C12 C13 -76.9(5) 4 . . . ?
O6 C11 C12 C13 99.5(5) . . . . ?
Fe2 O7 C16 C17 134.5(4) . . . . ?
Fe1 O7 C16 C17 -74.2(5) . . . . ?
Fe2 O7 C16 C21 -47.1(6) . . . . ?
Fe1 O7 C16 C21 104.2(4) . . . . ?
O7 C16 C17 C18 177.4(4) . . . . ?
C21 C16 C17 C18 -1.0(7) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C20 1.4(7) . . . . ?
C17 C18 C19 C22 -179.0(5) . . . . ?
C18 C19 C20 C21 -1.8(7) . . . . ?
C22 C19 C20 C21 178.6(5) . . . . ?
C19 C20 C21 C16 0.9(7) . . . . ?
O7 C16 C21 C20 -177.8(4) . . . . ?
C17 C16 C21 C20 0.6(7) . . . . ?
C18 C19 C22 C23 -37.0(7) . . . . ?
C20 C19 C22 C23 142.6(5) . . . . ?
C18 C19 C22 C27 142.7(5) . . . . ?
C20 C19 C22 C27 -37.7(7) . . . . ?
C27 C22 C23 C24 3.0(8) . . . . ?
C19 C22 C23 C24 -177.3(5) . . . . ?
C22 C23 C24 C25 -1.4(9) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C24 C25 C26 C27 2.7(9) . . . . ?
C25 C26 C27 C22 -1.1(9) . . . . ?
C23 C22 C27 C26 -1.7(8) . . . . ?
C19 C22 C27 C26 178.5(5) . . . . ?
Fe1 O8 C28 C33 -43.6(6) . . . . ?
Fe2 O8 C28 C33 118.9(4) . . . . ?
Fe1 O8 C28 C29 137.3(4) . . . . ?
Fe2 O8 C28 C29 -60.2(5) . . . . ?
O8 C28 C29 C30 178.6(4) . . . . ?
C33 C28 C29 C30 -0.6(7) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C29 C30 C31 C34 -179.6(4) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C34 C31 C32 C33 178.5(4) . . . . ?
O8 C28 C33 C32 -179.6(4) . . . . ?
C29 C28 C33 C32 -0.5(7) . . . . ?
C31 C32 C33 C28 1.2(7) . . . . ?
C32 C31 C34 C39 -26.6(7) . . . . ?
C30 C31 C34 C39 152.8(4) . . . . ?
C32 C31 C34 C35 152.4(4) . . . . ?
C30 C31 C34 C35 -28.2(7) . . . . ?
C39 C34 C35 C36 0.2(7) . . . . ?
C31 C34 C35 C36 -178.8(4) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 0.5(8) . . . . ?
C37 C38 C39 C34 -0.7(8) . . . . ?
C35 C34 C39 C38 0.3(7) . . . . ?
C31 C34 C39 C38 179.3(4) . . . . ?
Cl1 C70 C71 Cl3 0.8(10) . . . . ?
Cl1 C70 C71 Cl2 -177.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.116