# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_contact_author_address     ?
_publ_contact_author_email       phw2@york.ac.uk
_publ_contact_author_phone       ?
_publ_contact_author_name        'Paul Walton'
loop_
_publ_author_name
'Paul Walton'
'Adrian Whitwood'
'Fred Mosselmans'
'Aine Ryan'
'Spencer Harben'

data_smh148-sr
_database_code_depnum_ccdc_archive 'CCDC 271762'
#TrackingRef '- Fe 6 benzoate (3).cif'

_audit_creation_date             2011-10-14
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C108 H86 Fe6 O30, 2(C4 H8 O2), C2 H3 N'
_chemical_formula_sum            'C118 H105 Fe6 N O34'
_chemical_formula_weight         2416.13
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z'
3 'x, -y+1/2, -z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z'
7 '-x, y-1/2, z-1/2'
8 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.684(5)
_cell_length_b                   27.669(11)
_cell_length_c                   19.703(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13457(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4.48
_cell_measurement_theta_max      5.31

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4992
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   '(North,Phillips & Mathews, 1968)'

_exptl_special_details           
;
The scan width was (0.73+0.34tan\q)\% with an \w
scan speed of 4\% per minute (up to 4 scans to achieve I/\s(I) > 10).
Stationary background counts were recorded at each end of the
scan, and the scan time:background time ratio was 2:1.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w--2\q
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_detector       'scintillation counter'
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12826
_reflns_number_total             11847
_reflns_number_gt                5294
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.01965
_diffrn_orient_matrix_UB_12      0.00251
_diffrn_orient_matrix_UB_13      0.04424
_diffrn_orient_matrix_UB_21      -0.03541
_diffrn_orient_matrix_UB_22      0.00025
_diffrn_orient_matrix_UB_23      0.02465
_diffrn_orient_matrix_UB_31      0.00112
_diffrn_orient_matrix_UB_32      -0.03605
_diffrn_orient_matrix_UB_33      0.00325

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         11866
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2031
_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 highly disordered and three of the vinyl benzoate groups
were modelled in two positions of equal occupancy (C19-C27, C37-C45
& C46-C54. Rigid bond restraints were applied to C17-C18, C21 to C27
C21B to C27B, C39 to C42, C39B to C42B, C48 to C54, C48B to C54B. C45
and C45B were restrained to be approximately isotropic.

Several restraints were applied to the dioxane of crystallisation. The
following distances were restrained:
O16-C57 & C58-O17 to 2.3 angstroms
O17-C57 to 1.41 angstroms
A rigid bond restraint was applied to O16-O17, C55-C56 & C57 & C58

Highly disordered solvent was treated using the SQUEEZE algorithm; for
details, see below.

;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7050(2) 0.5789(2) 0.6313(3) 0.0453(16) Uani 1 1 d . . .
C2 C 0.6676(2) 0.5491(2) 0.5896(3) 0.0494(17) Uani 1 1 d . . .
C3 C 0.6312(3) 0.5721(3) 0.5479(5) 0.096(3) Uani 1 1 d . . .
H3 H 0.6305 0.6057 0.5462 0.116 Uiso 1 1 calc R . .
C4 C 0.5955(4) 0.5456(3) 0.5081(5) 0.119(4) Uani 1 1 d . . .
H4 H 0.5710 0.5615 0.4801 0.143 Uiso 1 1 calc R . .
C5 C 0.5962(4) 0.4953(3) 0.5100(5) 0.093(3) Uani 1 1 d . . .
C6 C 0.6332(3) 0.4717(2) 0.5517(4) 0.064(2) Uani 1 1 d . . .
H6 H 0.6346 0.4381 0.5528 0.076 Uiso 1 1 calc R . .
C7 C 0.6678(3) 0.4990(2) 0.5916(3) 0.0503(16) Uani 1 1 d . . .
H7 H 0.6917 0.4833 0.6205 0.060 Uiso 1 1 calc R . .
C8 C 0.5578(4) 0.4671(3) 0.4667(6) 0.132(5) Uani 1 1 d . . .
H8 H 0.5372 0.4850 0.4362 0.159 Uiso 1 1 calc R . .
C9 C 0.5493(5) 0.4206(3) 0.4662(6) 0.147(5) Uani 1 1 d . . .
H9A H 0.5685 0.4006 0.4955 0.176 Uiso 1 1 calc R . .
H9B H 0.5240 0.4074 0.4365 0.176 Uiso 1 1 calc R . .
C10 C 0.8439(2) 0.64568(19) 0.6510(3) 0.0384(14) Uani 1 1 d . . .
C11 C 0.9013(2) 0.6510(2) 0.6321(3) 0.0444(15) Uani 1 1 d . . .
C12 C 0.9180(3) 0.6895(2) 0.5919(4) 0.070(2) Uani 1 1 d . . .
H12 H 0.8928 0.7119 0.5764 0.084 Uiso 1 1 calc R . .
C13 C 0.9734(3) 0.6948(3) 0.5745(5) 0.089(3) Uani 1 1 d . . .
H13 H 0.9846 0.7209 0.5483 0.106 Uiso 1 1 calc R . .
C14 C 1.0108(3) 0.6611(3) 0.5967(5) 0.082(3) Uani 1 1 d . . .
C15 C 0.9948(3) 0.6244(3) 0.6378(5) 0.085(3) Uani 1 1 d . . .
H15 H 1.0202 0.6025 0.6540 0.102 Uiso 1 1 calc R . .
C16 C 0.9402(3) 0.6194(2) 0.6560(4) 0.064(2) Uani 1 1 d . . .
H16 H 0.9300 0.5943 0.6848 0.077 Uiso 1 1 calc R . .
C17 C 1.0708(4) 0.6635(4) 0.5794(7) 0.149(6) Uani 1 1 d U . .
H17 H 1.0939 0.6427 0.6024 0.179 Uiso 1 1 calc R . .
C18 C 1.0904(6) 0.6904(5) 0.5383(9) 0.201(8) Uani 1 1 d U . .
H18A H 1.0685 0.7118 0.5144 0.241 Uiso 1 1 calc R . .
H18B H 1.1276 0.6899 0.5305 0.241 Uiso 1 1 calc R . .
C19 C 0.6894(2) 0.58102(19) 0.8656(3) 0.0452(16) Uani 1 1 d . A .
C20 C 0.6639(3) 0.5490(2) 0.9175(4) 0.0565(19) Uani 1 1 d . . .
C21 C 0.6146(10) 0.5702(10) 0.9463(14) 0.096(9) Uani 0.50 1 d PU A 1
H21 H 0.6001 0.5993 0.9312 0.115 Uiso 0.50 1 calc PR A 1
C21B C 0.6350(7) 0.5674(7) 0.9712(10) 0.038(4) Uani 0.50 1 d PU A 2
H21B H 0.6285 0.6005 0.9730 0.046 Uiso 0.50 1 calc PR A 2
C22 C 0.5898(9) 0.5413(9) 1.0015(18) 0.131(14) Uani 0.50 1 d PU A 1
H22 H 0.5649 0.5560 1.0304 0.157 Uiso 0.50 1 calc PR A 1
C22B C 0.6158(6) 0.5389(8) 1.0215(12) 0.057(5) Uani 0.50 1 d PU A 2
H22B H 0.5948 0.5528 1.0554 0.069 Uiso 0.50 1 calc PR A 2
C23 C 0.6021(14) 0.4947(10) 1.011(2) 0.141(18) Uani 0.50 1 d PU A 1
C23B C 0.6264(9) 0.4893(9) 1.0244(15) 0.056(5) Uani 0.50 1 d PU A 2
C24 C 0.6537(4) 0.4722(3) 0.9747(4) 0.081(3) Uani 1 1 d . . .
H24 H 0.6671 0.4419 0.9864 0.098 Uiso 1 1 calc R A 1
C25 C 0.6777(3) 0.5001(2) 0.9247(3) 0.0546(18) Uani 1 1 d . A .
H25 H 0.7032 0.4864 0.8957 0.066 Uiso 1 1 calc R . .
C26 C 0.5726(13) 0.4662(10) 1.0674(19) 0.161(17) Uani 0.50 1 d PU A 1
H26 H 0.5423 0.4794 1.0884 0.193 Uiso 0.50 1 calc PR A 1
C26B C 0.6050(6) 0.4618(7) 1.0827(11) 0.061(5) Uani 0.50 1 d PU A 2
H26B H 0.5829 0.4793 1.1119 0.073 Uiso 0.50 1 calc PR A 2
C27 C 0.589(2) 0.4261(12) 1.084(2) 0.17(2) Uani 0.50 1 d PU A 1
H27A H 0.6195 0.4129 1.0633 0.204 Uiso 0.50 1 calc PR A 1
H27B H 0.5714 0.4089 1.1183 0.204 Uiso 0.50 1 calc PR A 1
C27B C 0.6128(16) 0.4150(10) 1.100(2) 0.098(9) Uani 0.50 1 d PU A 2
H27C H 0.6345 0.3952 1.0733 0.117 Uiso 0.50 1 calc PR A 2
H27D H 0.5964 0.4025 1.1389 0.117 Uiso 0.50 1 calc PR A 2
C28 C 0.8202(2) 0.6446(2) 0.8733(3) 0.0389(14) Uani 1 1 d . . .
C29 C 0.8676(2) 0.6553(2) 0.9171(3) 0.0486(16) Uani 1 1 d . B 1
C30 C 0.9168(3) 0.6341(3) 0.9058(4) 0.070(2) Uani 1 1 d . B 1
H30 H 0.9206 0.6118 0.8708 0.084 Uiso 1 1 calc R B 1
C31 C 0.9616(3) 0.6456(3) 0.9463(5) 0.089(3) Uani 1 1 d . B 1
H31 H 0.9951 0.6316 0.9371 0.107 Uiso 1 1 calc R B 1
C32 C 0.9565(4) 0.6778(3) 1.0006(5) 0.085(3) Uani 1 1 d . B 1
C33 C 0.9056(3) 0.6977(3) 1.0119(4) 0.076(2) Uani 1 1 d . B 1
H33 H 0.9009 0.7190 1.0480 0.091 Uiso 1 1 calc R B 1
C34 C 0.8621(3) 0.6868(2) 0.9714(4) 0.0606(19) Uani 1 1 d . B 1
H34 H 0.8286 0.7007 0.9805 0.073 Uiso 1 1 calc R B 1
C35 C 1.0031(4) 0.6928(3) 1.0439(6) 0.122(5) Uani 1 1 d . B 1
H35 H 0.9952 0.7094 1.0837 0.146 Uiso 1 1 calc R B 1
C36 C 1.0529(5) 0.6847(4) 1.0310(9) 0.181(8) Uani 1 1 d . B 1
H36A H 1.0626 0.6682 0.9917 0.217 Uiso 1 1 calc R B 1
H36B H 1.0795 0.6953 1.0609 0.217 Uiso 1 1 calc R B 1
C37 C 0.7044(2) 0.7443(2) 0.9539(3) 0.0422(15) Uani 1 1 d . B .
C38 C 0.7139(3) 0.7290(3) 1.0244(4) 0.0593(19) Uani 1 1 d . . .
C39 C 0.7240(9) 0.7650(7) 1.0789(10) 0.075(6) Uani 0.50 1 d PU C 1
H39 H 0.7353 0.7961 1.0684 0.091 Uiso 0.50 1 calc PR C 1
C39B C 0.7493(13) 0.7553(9) 1.0607(10) 0.108(10) Uani 0.50 1 d PU C 2
H39B H 0.7603 0.7853 1.0444 0.130 Uiso 0.50 1 calc PR C 2
C40 C 0.7161(7) 0.7508(7) 1.1474(9) 0.084(5) Uani 0.50 1 d PU C 1
H40 H 0.7194 0.7743 1.1809 0.101 Uiso 0.50 1 calc PR C 1
C40B C 0.7705(8) 0.7382(7) 1.1240(10) 0.095(5) Uani 0.50 1 d PU C 2
H40B H 0.7889 0.7594 1.1524 0.114 Uiso 0.50 1 calc PR C 2
C41 C 0.7040(8) 0.7051(8) 1.1672(9) 0.093(5) Uani 0.50 1 d PU C 1
C41B C 0.7640(10) 0.6928(8) 1.1422(9) 0.109(7) Uani 0.50 1 d PU C 2
C42 C 0.6941(8) 0.6710(8) 1.1146(11) 0.081(5) Uani 0.50 1 d PU C 1
H42 H 0.6814 0.6406 1.1270 0.097 Uiso 0.50 1 calc PR C 1
C42B C 0.7335(10) 0.6626(7) 1.1016(11) 0.099(7) Uani 0.50 1 d PU C 2
H42B H 0.7326 0.6297 1.1117 0.119 Uiso 0.50 1 calc PR C 2
C43 C 0.7025(4) 0.6802(3) 1.0432(4) 0.090(3) Uani 1 1 d . C .
H43 H 0.7006 0.6556 1.0111 0.108 Uiso 1 1 calc R D 1
C44 C 0.7007(8) 0.6912(12) 1.2415(10) 0.134(10) Uani 0.50 1 d P C 1
H44 H 0.7137 0.7131 1.2733 0.161 Uiso 0.50 1 calc PR C 1
C44B C 0.7868(17) 0.6740(11) 1.2095(11) 0.193(18) Uani 0.50 1 d P C 2
H44B H 0.8122 0.6933 1.2315 0.232 Uiso 0.50 1 calc PR C 2
C45 C 0.681(2) 0.6521(15) 1.2625(17) 0.31(3) Uani 0.50 1 d PU C 1
H45A H 0.6681 0.6295 1.2319 0.373 Uiso 0.50 1 calc PR C 1
H45B H 0.6806 0.6456 1.3088 0.373 Uiso 0.50 1 calc PR C 1
C45B C 0.7749(18) 0.6374(17) 1.2358(15) 0.27(2) Uani 0.50 1 d PU C 2
H45C H 0.7496 0.6171 1.2154 0.326 Uiso 0.50 1 calc PR C 2
H45D H 0.7907 0.6287 1.2768 0.326 Uiso 0.50 1 calc PR C 2
C46 C 0.6221(2) 0.69289(19) 0.7226(5) 0.0484(17) Uani 1 1 d . B .
C47 C 0.5616(3) 0.6904(2) 0.7153(6) 0.074(3) Uani 1 1 d . . .
C48 C 0.5308(7) 0.6871(8) 0.7874(9) 0.059(5) Uani 0.50 1 d PU E 1
H48 H 0.5499 0.6898 0.8278 0.070 Uiso 0.50 1 calc PR E 1
C48B C 0.5246(8) 0.6879(7) 0.7495(9) 0.059(5) Uani 0.50 1 d PU E 2
H48B H 0.5328 0.6863 0.7955 0.071 Uiso 0.50 1 calc PR E 2
C49 C 0.4773(6) 0.6802(7) 0.7879(13) 0.081(5) Uani 0.50 1 d PU E 1
H49 H 0.4589 0.6737 0.8280 0.098 Uiso 0.50 1 calc PR E 1
C49B C 0.4711(9) 0.6870(13) 0.7359(14) 0.083(6) Uani 0.50 1 d PU E 2
H49B H 0.4455 0.6851 0.7705 0.100 Uiso 0.50 1 calc PR E 2
C50 C 0.4493(7) 0.6834(11) 0.7238(17) 0.078(6) Uani 0.50 1 d PU E 1
C50B C 0.4555(7) 0.6890(10) 0.6674(16) 0.064(5) Uani 0.50 1 d PU E 2
C51 C 0.4769(11) 0.6846(14) 0.6617(19) 0.103(8) Uani 0.50 1 d PU E 1
H51 H 0.4596 0.6827 0.6198 0.123 Uiso 0.50 1 calc PR E 1
C51B C 0.4915(6) 0.6902(7) 0.6148(10) 0.059(4) Uani 0.50 1 d PU E 2
H51B H 0.4800 0.6898 0.5699 0.071 Uiso 0.50 1 calc PR E 2
C52 C 0.5350(9) 0.6890(7) 0.6695(11) 0.067(5) Uani 0.50 1 d PU E 1
H52 H 0.5537 0.6911 0.6286 0.080 Uiso 0.50 1 calc PR E 1
C52B C 0.5470(6) 0.6921(6) 0.6317(8) 0.040(4) Uani 0.50 1 d PU E 2
H52B H 0.5739 0.6942 0.5988 0.048 Uiso 0.50 1 calc PR E 2
C53 C 0.3877(6) 0.6776(7) 0.7227(17) 0.127(8) Uani 0.50 1 d PU E 1
H53 H 0.3711 0.6706 0.6815 0.153 Uiso 0.50 1 calc PR E 1
C53B C 0.3914(7) 0.6888(7) 0.6453(12) 0.094(6) Uani 0.50 1 d PU E 2
H53B H 0.3670 0.6966 0.6795 0.113 Uiso 0.50 1 calc PR E 2
C54 C 0.3558(7) 0.6820(8) 0.7781(17) 0.152(11) Uani 0.50 1 d PU E 1
H54A H 0.3712 0.6890 0.8201 0.183 Uiso 0.50 1 calc PR E 1
H54B H 0.3185 0.6781 0.7743 0.183 Uiso 0.50 1 calc PR E 1
C54B C 0.3693(7) 0.6787(8) 0.5836(12) 0.136(9) Uani 0.50 1 d PU E 2
H54C H 0.3915 0.6706 0.5473 0.163 Uiso 0.50 1 calc PR E 2
H54D H 0.3319 0.6799 0.5779 0.163 Uiso 0.50 1 calc PR E 2
C55 C 0.5451(7) 0.5048(5) 0.7153(9) 0.201(8) Uani 1 1 d U F 2
H55A H 0.5118 0.4871 0.7231 0.241 Uiso 1 1 calc R F 2
H55B H 0.5599 0.4948 0.6719 0.241 Uiso 1 1 calc R F 2
C56 C 0.5336(7) 0.5594(4) 0.7144(6) 0.181(7) Uani 1 1 d U F 2
H56A H 0.5650 0.5787 0.7264 0.218 Uiso 1 1 calc R F 2
H56B H 0.5183 0.5704 0.6718 0.218 Uiso 1 1 calc R F 2
C57 C 0.5321(5) 0.5541(4) 0.8257(9) 0.232(11) Uani 1 1 d DU F .
H57A H 0.5154 0.5632 0.8684 0.279 Uiso 1 1 calc R . .
H57B H 0.5638 0.5740 0.8177 0.279 Uiso 1 1 calc R . .
C58 C 0.5463(4) 0.4979(4) 0.8232(7) 0.136(5) Uani 1 1 d DU F .
H58A H 0.5648 0.4876 0.8641 0.163 Uiso 1 1 calc R . .
H58B H 0.5140 0.4784 0.8170 0.163 Uiso 1 1 calc R . .
C59 C 0.9001(8) 0.7500 0.7500 0.110(5) Uani 1 2 d S . .
C60 C 0.9540(11) 0.7694(9) 0.7246(12) 0.154(11) Uani 0.50 1 d P G -1
H60A H 0.9667 0.7497 0.6879 0.231 Uiso 0.50 1 calc PR G -1
H60B H 0.9799 0.7689 0.7609 0.231 Uiso 0.50 1 calc PR G -1
H60C H 0.9493 0.8020 0.7090 0.231 Uiso 0.50 1 calc PR G -1
Fe1 Fe 0.77339(3) 0.59492(2) 0.75403(4) 0.0329(2) Uani 1 1 d . . .
Fe2 Fe 0.70991(3) 0.68510(3) 0.82862(4) 0.0347(2) Uani 1 1 d . . .
Fe3 Fe 0.73063(3) 0.68518(3) 0.65665(4) 0.0373(2) Uani 1 1 d . . .
N1 N 0.8631(5) 0.7288(5) 0.7889(8) 0.086(4) Uani 0.50 1 d P G -1
O1 O 0.81171(17) 0.52687(13) 0.7580(2) 0.0403(10) Uani 1 1 d . B .
H1 H 0.8403(18) 0.5236(16) 0.766(2) 0.001(13) Uiso 1 1 d . . .
O2 O 0.72391(14) 0.56054(13) 0.6861(2) 0.0401(10) Uani 1 1 d . B .
O3 O 0.71607(16) 0.62058(13) 0.6097(2) 0.0469(10) Uani 1 1 d . B .
O4 O 0.83092(14) 0.60775(13) 0.6844(2) 0.0412(10) Uani 1 1 d . B .
O5 O 0.81071(16) 0.67830(12) 0.6337(2) 0.0423(10) Uani 1 1 d . B .
O6 O 0.72573(16) 0.56333(13) 0.8269(2) 0.0466(11) Uani 1 1 d . A .
O7 O 0.67323(15) 0.62395(12) 0.8630(2) 0.0441(10) Uani 1 1 d . A .
O8 O 0.73949(13) 0.65566(11) 0.74700(18) 0.0326(9) Uani 1 1 d . B .
O9 O 0.82730(15) 0.61480(14) 0.8252(2) 0.0455(10) Uani 1 1 d . B .
O10 O 0.77599(15) 0.66580(13) 0.8864(2) 0.0401(9) Uani 1 1 d . B .
O11 O 0.74697(17) 0.74783(13) 0.8131(2) 0.0462(10) Uani 1 1 d . . .
O12 O 0.72047(18) 0.78702(14) 0.9386(2) 0.0512(11) Uani 1 1 d . . .
O13 O 0.68085(15) 0.71552(13) 0.9146(2) 0.0394(9) Uani 1 1 d . B .
O14 O 0.65037(17) 0.68864(15) 0.6702(2) 0.0514(11) Uani 1 1 d . B .
O15 O 0.63933(16) 0.69921(14) 0.7825(3) 0.0489(11) Uani 1 1 d . B .
O16 O 0.5810(2) 0.4953(3) 0.7653(5) 0.116(3) Uani 1 1 d D . .
O17 O 0.4936(4) 0.5565(5) 0.7689(7) 0.253(8) Uani 1 1 d 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
C1 0.043(3) 0.024(3) 0.069(5) -0.015(3) -0.010(3) 0.006(3)
C2 0.054(4) 0.026(3) 0.068(5) -0.007(3) -0.022(3) 0.001(3)
C3 0.110(7) 0.031(4) 0.148(8) -0.002(5) -0.078(6) -0.017(4)
C4 0.151(9) 0.040(5) 0.166(10) 0.023(5) -0.113(8) -0.026(5)
C5 0.122(7) 0.046(5) 0.111(7) 0.014(5) -0.064(6) -0.022(5)
C6 0.089(5) 0.026(3) 0.076(5) -0.008(3) -0.034(4) -0.008(3)
C7 0.064(4) 0.028(3) 0.059(4) 0.001(3) -0.021(4) -0.005(3)
C8 0.168(10) 0.057(6) 0.172(10) 0.025(6) -0.123(9) -0.029(6)
C9 0.208(12) 0.046(5) 0.187(12) -0.006(6) -0.135(10) -0.036(7)
C10 0.043(3) 0.021(3) 0.051(4) -0.004(3) 0.002(3) -0.003(3)
C11 0.046(4) 0.022(3) 0.065(4) -0.001(3) 0.013(3) -0.003(3)
C12 0.077(5) 0.034(4) 0.099(6) 0.010(4) 0.043(5) 0.007(3)
C13 0.080(6) 0.038(4) 0.148(9) 0.016(5) 0.064(6) 0.001(4)
C14 0.056(4) 0.051(5) 0.140(8) -0.010(5) 0.042(5) -0.007(4)
C15 0.043(4) 0.063(5) 0.149(8) 0.019(5) 0.020(5) -0.001(4)
C16 0.044(4) 0.046(4) 0.103(6) 0.018(4) 0.013(4) 0.003(3)
C17 0.117(9) 0.083(7) 0.247(15) -0.020(8) 0.111(10) -0.034(6)
C18 0.161(13) 0.115(11) 0.33(2) -0.001(11) 0.121(14) -0.031(9)
C19 0.041(3) 0.023(3) 0.071(5) -0.003(3) 0.009(3) -0.007(3)
C20 0.068(4) 0.024(3) 0.077(5) 0.003(3) 0.032(4) -0.007(3)
C21 0.080(19) 0.052(11) 0.16(3) -0.008(13) 0.043(16) -0.024(13)
C21B 0.029(9) 0.030(7) 0.056(10) -0.010(6) 0.010(7) 0.003(6)
C22 0.10(2) 0.046(9) 0.25(4) -0.008(14) 0.13(2) -0.013(13)
C22B 0.033(10) 0.057(8) 0.082(11) 0.011(8) 0.025(9) 0.012(8)
C23 0.23(4) 0.031(10) 0.16(3) -0.026(12) 0.13(3) -0.013(16)
C23B 0.064(11) 0.050(9) 0.054(10) 0.011(8) 0.030(9) 0.000(8)
C24 0.149(8) 0.033(4) 0.062(5) 0.002(4) 0.032(5) -0.027(4)
C25 0.082(5) 0.030(3) 0.052(4) 0.002(3) 0.017(4) -0.015(3)
C26 0.18(3) 0.067(14) 0.23(4) -0.021(16) 0.14(3) -0.05(2)
C26B 0.064(11) 0.044(8) 0.075(11) -0.002(7) 0.052(10) -0.021(9)
C27 0.37(7) 0.065(18) 0.08(2) -0.027(13) 0.08(3) -0.06(2)
C27B 0.18(2) 0.037(10) 0.077(18) 0.009(9) 0.034(17) -0.043(13)
C28 0.047(4) 0.024(3) 0.046(4) 0.011(3) -0.006(3) -0.007(3)
C29 0.050(4) 0.028(3) 0.068(5) 0.007(3) -0.014(3) -0.007(3)
C30 0.045(4) 0.053(4) 0.113(7) -0.008(4) -0.019(4) 0.003(3)
C31 0.053(5) 0.074(6) 0.140(8) -0.010(6) -0.034(5) 0.009(4)
C32 0.090(6) 0.053(5) 0.113(7) 0.022(5) -0.060(6) -0.021(4)
C33 0.095(6) 0.043(4) 0.090(6) -0.001(4) -0.049(5) 0.005(4)
C34 0.057(4) 0.048(4) 0.077(5) 0.006(4) -0.022(4) 0.001(3)
C35 0.090(7) 0.058(5) 0.218(13) -0.002(7) -0.102(8) 0.008(5)
C36 0.133(10) 0.072(7) 0.34(2) 0.004(10) -0.143(13) 0.001(7)
C37 0.048(3) 0.032(4) 0.046(4) -0.003(3) 0.017(3) 0.009(3)
C38 0.074(5) 0.041(4) 0.063(5) 0.000(4) -0.002(4) -0.011(3)
C39 0.129(19) 0.057(11) 0.040(9) -0.027(7) -0.010(11) -0.010(11)
C39B 0.20(3) 0.090(15) 0.033(10) -0.021(9) 0.025(12) 0.054(16)
C40 0.089(13) 0.101(10) 0.063(9) -0.013(9) 0.002(9) 0.006(10)
C40B 0.109(14) 0.093(10) 0.083(11) -0.031(9) -0.024(11) 0.027(11)
C41 0.090(13) 0.125(13) 0.065(11) 0.015(8) 0.016(10) -0.007(12)
C41B 0.17(2) 0.097(11) 0.063(11) -0.018(9) -0.031(12) 0.046(13)
C42 0.096(14) 0.073(11) 0.073(12) 0.041(8) -0.007(12) -0.012(11)
C42B 0.18(2) 0.041(9) 0.080(15) 0.018(9) -0.031(15) 0.030(11)
C43 0.148(8) 0.047(5) 0.076(6) 0.021(4) -0.014(6) -0.015(5)
C44 0.072(12) 0.25(3) 0.077(14) -0.016(17) 0.021(10) 0.003(17)
C44B 0.39(5) 0.14(3) 0.041(12) 0.013(14) -0.06(2) 0.08(3)
C45 0.52(7) 0.25(4) 0.17(3) 0.09(3) 0.17(4) -0.09(4)
C45B 0.38(6) 0.32(5) 0.12(3) 0.11(3) -0.04(3) 0.03(4)
C46 0.037(4) 0.011(3) 0.097(6) -0.004(3) -0.009(4) 0.005(2)
C47 0.043(4) 0.026(4) 0.153(9) -0.016(5) -0.031(6) 0.002(3)
C48 0.041(6) 0.069(11) 0.066(12) -0.044(12) 0.018(8) 0.007(7)
C48B 0.051(8) 0.059(10) 0.066(12) -0.037(12) 0.024(8) -0.019(7)
C49 0.042(7) 0.059(10) 0.143(14) 0.011(14) -0.015(9) -0.025(7)
C49B 0.055(10) 0.081(16) 0.113(10) -0.018(17) 0.009(10) 0.001(16)
C50 0.040(7) 0.035(10) 0.159(15) -0.011(13) -0.021(8) 0.020(10)
C50B 0.040(7) 0.033(10) 0.117(11) -0.016(12) 0.012(7) -0.004(9)
C51 0.085(11) 0.084(19) 0.139(14) -0.04(2) -0.020(13) 0.029(19)
C51B 0.035(6) 0.048(9) 0.094(10) 0.000(11) -0.012(7) -0.002(7)
C52 0.089(10) 0.027(8) 0.085(16) 0.005(11) 0.013(11) 0.026(9)
C52B 0.032(6) 0.028(7) 0.059(10) -0.015(8) -0.004(6) -0.001(5)
C53 0.024(7) 0.076(12) 0.28(3) 0.000(17) -0.036(10) 0.007(8)
C53B 0.046(7) 0.098(14) 0.137(15) 0.009(14) 0.009(8) 0.012(9)
C54 0.027(9) 0.126(19) 0.30(3) 0.00(2) -0.019(11) 0.002(11)
C54B 0.058(11) 0.20(3) 0.149(18) 0.007(17) -0.020(10) 0.068(14)
C55 0.221(18) 0.092(8) 0.29(2) -0.058(13) 0.060(17) 0.020(11)
C56 0.37(2) 0.055(6) 0.114(10) -0.016(6) 0.102(12) -0.026(9)
C57 0.170(14) 0.082(7) 0.45(3) -0.101(14) 0.148(18) -0.033(8)
C58 0.101(8) 0.108(7) 0.198(13) 0.074(9) 0.052(9) 0.036(7)
C59 0.148(15) 0.064(9) 0.118(13) -0.022(9) 0.000 0.000
C60 0.22(3) 0.13(2) 0.11(2) -0.025(16) 0.027(19) -0.04(2)
Fe1 0.0319(4) 0.0162(4) 0.0506(5) 0.0003(4) 0.0015(4) 0.0005(3)
Fe2 0.0357(4) 0.0171(4) 0.0514(5) -0.0018(4) 0.0028(4) -0.0016(3)
Fe3 0.0461(5) 0.0173(4) 0.0485(5) -0.0029(4) -0.0073(4) 0.0023(4)
N1 0.068(9) 0.055(8) 0.133(13) 0.002(9) 0.009(9) -0.014(7)
O1 0.027(2) 0.024(2) 0.069(3) 0.0037(19) -0.001(2) 0.0041(18)
O2 0.036(2) 0.022(2) 0.062(3) -0.0060(19) -0.0109(19) 0.0011(17)
O3 0.060(3) 0.023(2) 0.057(3) -0.0052(19) -0.013(2) -0.0034(19)
O4 0.037(2) 0.029(2) 0.058(3) 0.0020(19) 0.0059(19) 0.0009(16)
O5 0.050(2) 0.020(2) 0.056(3) 0.0057(18) 0.005(2) 0.0023(17)
O6 0.052(3) 0.021(2) 0.068(3) 0.0103(19) 0.016(2) 0.0037(18)
O7 0.043(2) 0.020(2) 0.070(3) 0.0017(19) 0.005(2) -0.0012(17)
O8 0.031(2) 0.0179(17) 0.049(2) 0.0010(17) -0.0041(18) -0.0015(14)
O9 0.040(2) 0.040(2) 0.056(3) -0.003(2) -0.006(2) 0.0078(18)
O10 0.038(2) 0.034(2) 0.049(2) -0.0018(19) -0.0015(19) 0.0018(18)
O11 0.068(3) 0.0166(18) 0.054(3) -0.0019(18) 0.010(2) -0.0073(18)
O12 0.075(3) 0.028(2) 0.050(3) -0.003(2) 0.012(2) -0.010(2)
O13 0.050(2) 0.023(2) 0.045(2) -0.0040(19) 0.007(2) -0.0049(17)
O14 0.044(2) 0.048(3) 0.063(3) -0.011(2) -0.015(2) 0.014(2)
O15 0.039(2) 0.033(2) 0.075(3) 0.002(2) 0.008(2) 0.0105(18)
O16 0.048(3) 0.103(5) 0.198(8) -0.012(5) -0.014(4) 0.032(3)
O17 0.135(8) 0.330(17) 0.293(15) 0.130(12) 0.008(9) 0.154(10)

_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
C1 C2 1.487(8) . ?
C1 O2 1.280(7) . ?
C1 O3 1.260(7) . ?
C2 C3 1.375(9) . ?
C2 C7 1.387(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(10) . ?
C5 C6 1.389(10) . ?
C5 C8 1.497(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.302(11) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C11 1.473(8) . ?
C10 O4 1.279(6) . ?
C10 O5 1.265(6) . ?
C11 C12 1.392(8) . ?
C11 C16 1.382(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.416(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(11) . ?
C14 C15 1.357(10) . ?
C14 C17 1.521(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.203(15) . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C19 C20 1.494(8) . ?
C19 O6 1.274(7) . ?
C19 O7 1.254(6) . ?
C20 C21 1.47(3) . ?
C20 C21B 1.37(2) . ?
C20 C25 1.400(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.48(4) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.35(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.34(3) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.40(3) . ?
C23 C24 1.59(3) . ?
C23 C26 1.55(4) . ?
C23B C24 1.28(3) . ?
C23B C26B 1.48(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.23(4) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.35(3) . ?
C27 H27A 0.9300 . ?
C27 H27B 0.9300 . ?
C27B H27C 0.9300 . ?
C27B H27D 0.9300 . ?
C28 C29 1.483(8) . ?
C28 O9 1.269(7) . ?
C28 O10 1.265(7) . ?
C29 C30 1.368(9) . ?
C29 C34 1.386(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(12) . ?
C32 C33 1.389(12) . ?
C32 C35 1.491(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.274(16) . ?
C36 H36A 0.9300 . ?
C36 H36B 0.9300 . ?
C37 C38 1.470(9) . ?
C37 O12 1.282(7) . ?
C37 O13 1.254(7) . ?
C38 C39 1.486(18) . ?
C38 C39B 1.34(3) . ?
C38 C43 1.427(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.42(3) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.43(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.36(2) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.32(3) . ?
C41 C42 1.42(3) . ?
C41 C44 1.51(3) . ?
C41B C42B 1.38(3) . ?
C41B C44B 1.53(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.44(2) . ?
C42B H42B 0.9300 . ?
C42B C43 1.47(2) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.25(4) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.18(5) . ?
C45 H45A 0.9300 . ?
C45 H45B 0.9300 . ?
C45B H45C 0.9300 . ?
C45B H45D 0.9300 . ?
C46 C47 1.501(9) . ?
C46 O14 1.252(8) . ?
C46 O15 1.266(8) . ?
C47 C48 1.62(2) . ?
C47 C48B 1.138(18) . ?
C47 C52 1.12(2) . ?
C47 C52B 1.686(19) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(2) . ?
C48B H48B 0.9300 . ?
C48B C49B 1.35(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.44(3) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.40(4) . ?
C50 C51 1.40(4) . ?
C50 C53 1.53(2) . ?
C50B C51B 1.36(3) . ?
C50B C53B 1.64(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.45(3) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.41(2) . ?
C52 H52 0.9300 . ?
C52B H52B 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.35(4) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.36(3) . ?
C54 H54A 0.9300 . ?
C54 H54B 0.9300 . ?
C54B H54C 0.9300 . ?
C54B H54D 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.536(16) . ?
C55 O16 1.351(18) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 O17 1.461(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.594(14) . ?
C57 O17 1.469(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 O16 1.430(12) . ?
C59 C60 1.52(3) . ?
C59 C60 1.52(3) 3_566 ?
C59 N1 1.328(16) . ?
C59 N1 1.328(16) 3_566 ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Fe1 O1 2.109(4) . ?
Fe1 O2 2.047(4) . ?
Fe1 O4 2.006(4) . ?
Fe1 O6 2.052(4) . ?
Fe1 O8 1.883(3) . ?
Fe1 O9 2.010(4) . ?
Fe2 O7 2.035(4) . ?
Fe2 O8 1.945(4) . ?
Fe2 O10 2.059(4) . ?
Fe2 O11 1.986(4) . ?
Fe2 O13 2.024(4) . ?
Fe2 O15 2.003(4) . ?
Fe3 O3 2.044(4) . ?
Fe3 O5 2.037(4) . ?
Fe3 O8 1.971(4) . ?
Fe3 O11 1.989(4) 3_566 ?
Fe3 O12 2.044(4) 3_566 ?
Fe3 O14 2.001(4) . ?
O1 H1 0.73(4) . ?
O11 Fe3 1.988(4) 3_566 ?
O12 Fe3 2.044(4) 3_566 ?

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 C1 C2 118.2(5) . . ?
O3 C1 C2 117.1(6) . . ?
O3 C1 O2 124.7(5) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 C7 118.9(6) . . ?
C7 C2 C1 122.4(6) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 119.9(7) . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 C8 120.6(7) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.7(6) . . ?
C6 C7 H7 119.1 . . ?
C5 C8 H8 115.8 . . ?
C9 C8 C5 128.4(9) . . ?
C9 C8 H8 115.8 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O4 C10 C11 116.8(5) . . ?
O5 C10 C11 118.9(5) . . ?
O5 C10 O4 124.2(5) . . ?
C12 C11 C10 120.4(6) . . ?
C16 C11 C10 121.4(5) . . ?
C16 C11 C12 118.2(6) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C17 123.4(8) . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 C17 116.7(9) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 121.2(7) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C14 C17 H17 117.6 . . ?
C18 C17 C14 124.8(15) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
O6 C19 C20 118.6(5) . . ?
O7 C19 C20 117.1(5) . . ?
O7 C19 O6 124.3(5) . . ?
C21 C20 C19 112.1(11) . . ?
C21B C20 C19 121.7(10) . . ?
C21B C20 C21 28.7(12) . . ?
C21B C20 C25 114.1(9) . . ?
C25 C20 C19 122.6(6) . . ?
C25 C20 C21 123.5(11) . . ?
C20 C21 H21 122.9 . . ?
C20 C21 C22 114(2) . . ?
C22 C21 H21 122.9 . . ?
C20 C21B H21B 119.0 . . ?
C22B C21B C20 122.0(17) . . ?
C22B C21B H21B 119.0 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 122(3) . . ?
C23 C22 H22 119.1 . . ?
C21B C22B H22B 118.8 . . ?
C21B C22B C23B 122(2) . . ?
C23B C22B H22B 118.8 . . ?
C22 C23 C24 120(2) . . ?
C22 C23 C26 119(3) . . ?
C26 C23 C24 120(2) . . ?
C22B C23B C26B 118(2) . . ?
C24 C23B C22B 116(2) . . ?
C24 C23B C26B 126(2) . . ?
C23 C24 H24 121.8 . . ?
C23B C24 C23 24(2) . . ?
C23B C24 H24 109.4 . . ?
C23B C24 C25 124.2(12) . . ?
C25 C24 C23 116.4(13) . . ?
C25 C24 H24 121.8 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C23 C26 H26 120.0 . . ?
C27 C26 C23 120(3) . . ?
C27 C26 H26 120.0 . . ?
C23B C26B H26B 115.1 . . ?
C27B C26B C23B 130(2) . . ?
C27B C26B H26B 115.1 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
C26B C27B H27C 120.0 . . ?
C26B C27B H27D 120.0 . . ?
H27C C27B H27D 120.0 . . ?
O9 C28 C29 117.1(5) . . ?
O10 C28 C29 118.0(6) . . ?
O10 C28 O9 124.9(5) . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 C34 118.7(6) . . ?
C34 C29 C28 119.8(6) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(8) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C35 123.0(9) . . ?
C33 C32 C31 117.2(7) . . ?
C33 C32 C35 119.8(9) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(8) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C32 C35 H35 117.2 . . ?
C36 C35 C32 125.6(13) . . ?
C36 C35 H35 117.2 . . ?
C35 C36 H36A 120.0 . . ?
C35 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
O12 C37 C38 116.1(6) . . ?
O13 C37 C38 118.2(6) . . ?
O13 C37 O12 125.7(6) . . ?
C37 C38 C39 121.0(10) . . ?
C39B C38 C37 116.7(12) . . ?
C39B C38 C39 31.0(12) . . ?
C39B C38 C43 120.2(13) . . ?
C43 C38 C37 119.2(7) . . ?
C43 C38 C39 118.6(11) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.6(16) . . ?
C40 C39 H39 120.7 . . ?
C38 C39B H39B 119.3 . . ?
C38 C39B C40B 121(2) . . ?
C40B C39B H39B 119.3 . . ?
C39 C40 H40 117.9 . . ?
C41 C40 C39 124.2(17) . . ?
C41 C40 H40 117.9 . . ?
C39B C40B H40B 119.7 . . ?
C41B C40B C39B 121(2) . . ?
C41B C40B H40B 119.7 . . ?
C40 C41 C42 116.5(17) . . ?
C40 C41 C44 122(2) . . ?
C42 C41 C44 122(2) . . ?
C40B C41B C42B 119.0(18) . . ?
C40B C41B C44B 121(2) . . ?
C42B C41B C44B 120(2) . . ?
C41 C42 H42 117.7 . . ?
C41 C42 C43 124.7(16) . . ?
C43 C42 H42 117.7 . . ?
C41B C42B H42B 118.7 . . ?
C41B C42B C43 122.6(16) . . ?
C43 C42B H42B 118.7 . . ?
C38 C43 C42 116.6(11) . . ?
C38 C43 C42B 114.6(11) . . ?
C38 C43 H43 121.7 . . ?
C42 C43 C42B 41.6(9) . . ?
C42 C43 H43 121.7 . . ?
C42B C43 H43 108.4 . . ?
C41 C44 H44 118.0 . . ?
C45 C44 C41 124(3) . . ?
C45 C44 H44 118.0 . . ?
C41B C44B H44B 117.2 . . ?
C45B C44B C41B 126(4) . . ?
C45B C44B H44B 117.2 . . ?
C44 C45 H45A 120.0 . . ?
C44 C45 H45B 120.0 . . ?
H45A C45 H45B 120.0 . . ?
C44B C45B H45C 120.0 . . ?
C44B C45B H45D 120.0 . . ?
H45C C45B H45D 120.0 . . ?
O14 C46 C47 118.0(8) . . ?
O14 C46 O15 126.5(6) . . ?
O15 C46 C47 115.5(8) . . ?
C46 C47 C48 112.7(10) . . ?
C46 C47 C52B 107.8(9) . . ?
C48 C47 C52B 139.4(9) . . ?
C48B C47 C46 138.1(15) . . ?
C48B C47 C48 25.3(13) . . ?
C48B C47 C52B 114.1(13) . . ?
C52 C47 C46 131.7(16) . . ?
C52 C47 C48 115.5(15) . . ?
C52 C47 C48B 90.2(16) . . ?
C52 C47 C52B 24.0(13) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(17) . . ?
C49 C48 H48 120.6 . . ?
C47 C48B H48B 113.9 . . ?
C47 C48B C49B 132(2) . . ?
C49B C48B H48B 113.9 . . ?
C48 C49 H49 121.4 . . ?
C48 C49 C50 117(2) . . ?
C50 C49 H49 121.4 . . ?
C48B C49B H49B 121.4 . . ?
C48B C49B C50B 117(2) . . ?
C50B C49B H49B 121.4 . . ?
C49 C50 C53 119(3) . . ?
C51 C50 C49 122(2) . . ?
C51 C50 C53 118(3) . . ?
C49B C50B C53B 121(2) . . ?
C51B C50B C49B 123.5(18) . . ?
C51B C50B C53B 115(2) . . ?
C50 C51 H51 123.5 . . ?
C50 C51 C52 113(3) . . ?
C52 C51 H51 123.5 . . ?
C50B C51B H51B 121.5 . . ?
C50B C51B C52B 117.0(18) . . ?
C52B C51B H51B 121.5 . . ?
C47 C52 C51 132(2) . . ?
C47 C52 H52 113.9 . . ?
C51 C52 H52 113.9 . . ?
C47 C52B H52B 122.0 . . ?
C51B C52B C47 115.9(13) . . ?
C51B C52B H52B 122.0 . . ?
C50 C53 H53 118.0 . . ?
C54 C53 C50 124(3) . . ?
C54 C53 H53 118.0 . . ?
C50B C53B H53B 115.7 . . ?
C54B C53B C50B 129(2) . . ?
C54B C53B H53B 115.7 . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 H54B 120.0 . . ?
H54A C54 H54B 120.0 . . ?
C53B C54B H54C 120.0 . . ?
C53B C54B H54D 120.0 . . ?
H54C C54B H54D 120.0 . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
O16 C55 H55A 109.9 . . ?
O16 C55 H55B 109.9 . . ?
O16 C55 C56 108.8(13) . . ?
C55 C56 H56A 113.0 . . ?
C55 C56 H56B 113.0 . . ?
H56A C56 H56B 110.4 . . ?
O17 C56 C55 93.7(10) . . ?
O17 C56 H56A 113.0 . . ?
O17 C56 H56B 113.0 . . ?
H57A C57 H57B 109.6 . . ?
C58 C57 H57A 111.9 . . ?
C58 C57 H57B 111.9 . . ?
O17 C57 H57A 111.9 . . ?
O17 C57 H57B 111.9 . . ?
O17 C57 C58 99.4(9) . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
H58A C58 H58B 109.3 . . ?
O16 C58 C57 101.9(8) . . ?
O16 C58 H58A 111.4 . . ?
O16 C58 H58B 111.4 . . ?
C60 C59 C60 58(2) . 3_566 ?
N1 C59 C60 104.8(12) . 3_566 ?
N1 C59 C60 161.4(15) 3_566 3_566 ?
N1 C59 C60 104.8(12) 3_566 . ?
N1 C59 C60 161.4(15) . . ?
N1 C59 N1 93.1(19) 3_566 . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
O2 Fe1 O1 82.94(16) . . ?
O2 Fe1 O6 85.30(17) . . ?
O4 Fe1 O1 82.30(15) . . ?
O4 Fe1 O2 93.28(16) . . ?
O4 Fe1 O6 163.70(15) . . ?
O4 Fe1 O9 87.70(17) . . ?
O6 Fe1 O1 81.41(15) . . ?
O8 Fe1 O1 177.92(17) . . ?
O8 Fe1 O2 95.83(15) . . ?
O8 Fe1 O4 96.11(15) . . ?
O8 Fe1 O6 100.19(15) . . ?
O8 Fe1 O9 95.81(15) . . ?
O9 Fe1 O1 85.48(17) . . ?
O9 Fe1 O2 168.14(16) . . ?
O9 Fe1 O6 90.44(17) . . ?
O7 Fe2 O10 87.30(16) . . ?
O8 Fe2 O7 95.40(15) . . ?
O8 Fe2 O10 92.91(15) . . ?
O8 Fe2 O11 93.76(15) . . ?
O8 Fe2 O13 178.64(15) . . ?
O8 Fe2 O15 91.91(17) . . ?
O11 Fe2 O7 169.42(17) . . ?
O11 Fe2 O10 86.95(17) . . ?
O11 Fe2 O13 85.92(16) . . ?
O11 Fe2 O15 99.24(18) . . ?
O13 Fe2 O7 84.79(15) . . ?
O13 Fe2 O10 85.76(16) . . ?
O15 Fe2 O7 85.75(16) . . ?
O15 Fe2 O10 171.89(17) . . ?
O15 Fe2 O13 89.45(18) . . ?
O5 Fe3 O3 89.34(16) . . ?
O5 Fe3 O12 87.15(17) . 3_566 ?
O8 Fe3 O3 93.78(15) . . ?
O8 Fe3 O5 93.12(15) . . ?
O8 Fe3 O11 95.33(15) . 3_566 ?
O8 Fe3 O12 177.57(15) . 3_566 ?
O8 Fe3 O14 90.52(16) . . ?
O11 Fe3 O3 170.51(18) 3_566 . ?
O11 Fe3 O5 87.53(16) 3_566 . ?
O11 Fe3 O12 87.09(16) 3_566 3_566 ?
O11 Fe3 O14 96.67(18) 3_566 . ?
O12 Fe3 O3 83.81(16) 3_566 . ?
O14 Fe3 O3 85.88(17) . . ?
O14 Fe3 O5 174.18(18) . . ?
O14 Fe3 O12 89.03(18) . 3_566 ?
Fe1 O1 H1 124(4) . . ?
C1 O2 Fe1 125.8(3) . . ?
C1 O3 Fe3 133.3(4) . . ?
C10 O4 Fe1 132.4(4) . . ?
C10 O5 Fe3 129.4(4) . . ?
C19 O6 Fe1 131.2(3) . . ?
C19 O7 Fe2 131.2(4) . . ?
Fe1 O8 Fe2 118.68(18) . . ?
Fe1 O8 Fe3 119.06(18) . . ?
Fe2 O8 Fe3 122.12(17) . . ?
C28 O9 Fe1 127.4(4) . . ?
C28 O10 Fe2 133.7(4) . . ?
Fe2 O11 Fe3 132.5(2) . 3_566 ?
C37 O12 Fe3 127.0(4) . 3_566 ?
C37 O13 Fe2 128.1(4) . . ?
C46 O14 Fe3 131.8(4) . . ?
C46 O15 Fe2 133.4(4) . . ?
C55 O16 C58 100.3(9) . . ?
C56 O17 C57 97.2(11) . . ?

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
C1 C2 C3 C4 -180.0(9) . . . . ?
C1 C2 C7 C6 -179.0(7) . . . . ?
C2 C1 O2 Fe1 -177.3(4) . . . . ?
C2 C1 O3 Fe3 145.2(5) . . . . ?
C2 C3 C4 C5 -0.1(18) . . . . ?
C3 C2 C7 C6 1.4(12) . . . . ?
C3 C4 C5 C6 -0.3(18) . . . . ?
C3 C4 C5 C8 -179.7(11) . . . . ?
C4 C5 C6 C7 1.3(15) . . . . ?
C4 C5 C8 C9 -173.3(15) . . . . ?
C5 C6 C7 C2 -1.9(12) . . . . ?
C6 C5 C8 C9 7(2) . . . . ?
C7 C2 C3 C4 -0.4(14) . . . . ?
C8 C5 C6 C7 -179.3(9) . . . . ?
C10 C11 C12 C13 179.3(7) . . . . ?
C10 C11 C16 C15 179.8(7) . . . . ?
C11 C10 O4 Fe1 149.4(4) . . . . ?
C11 C10 O5 Fe3 -175.1(4) . . . . ?
C11 C12 C13 C14 1.1(13) . . . . ?
C12 C11 C16 C15 -3.0(11) . . . . ?
C12 C13 C14 C15 -3.3(14) . . . . ?
C12 C13 C14 C17 179.0(9) . . . . ?
C13 C14 C15 C16 2.4(14) . . . . ?
C13 C14 C17 C18 -10(2) . . . . ?
C14 C15 C16 C11 0.8(13) . . . . ?
C15 C14 C17 C18 171.8(14) . . . . ?
C16 C11 C12 C13 2.0(11) . . . . ?
C17 C14 C15 C16 -179.8(9) . . . . ?
C19 C20 C21 C22 -176.0(18) . . . . ?
C19 C20 C21B C22B -174.2(13) . . . . ?
C19 C20 C25 C24 178.6(7) . . . . ?
C20 C19 O6 Fe1 -176.0(4) . . . . ?
C20 C19 O7 Fe2 155.5(5) . . . . ?
C20 C21 C22 C23 -18(4) . . . . ?
C20 C21B C22B C23B 4(3) . . . . ?
C21 C20 C21B C22B 108(4) . . . . ?
C21 C20 C25 C24 -18.0(16) . . . . ?
C21 C22 C23 C24 15(5) . . . . ?
C21 C22 C23 C26 -177(3) . . . . ?
C21B C20 C21 C22 -60(3) . . . . ?
C21B C20 C25 C24 13.0(12) . . . . ?
C21B C22B C23B C24 -3(3) . . . . ?
C21B C22B C23B C26B 178.0(19) . . . . ?
C22 C23 C24 C23B 104(6) . . . . ?
C22 C23 C24 C25 -12(4) . . . . ?
C22 C23 C26 C27 -168(4) . . . . ?
C22B C23B C24 C23 -71(4) . . . . ?
C22B C23B C24 C25 8(3) . . . . ?
C22B C23B C26B C27B -174(3) . . . . ?
C23 C24 C25 C20 12.9(19) . . . . ?
C23B C24 C25 C20 -13.7(19) . . . . ?
C24 C23 C26 C27 0(6) . . . . ?
C24 C23B C26B C27B 6(5) . . . . ?
C25 C20 C21 C22 19(3) . . . . ?
C25 C20 C21B C22B -8.5(19) . . . . ?
C26 C23 C24 C23B -65(5) . . . . ?
C26 C23 C24 C25 -180(3) . . . . ?
C26B C23B C24 C23 109(6) . . . . ?
C26B C23B C24 C25 -173.0(18) . . . . ?
C28 C29 C30 C31 178.1(7) . . . . ?
C28 C29 C34 C33 -179.0(6) . . . . ?
C29 C28 O9 Fe1 -176.6(4) . . . . ?
C29 C28 O10 Fe2 153.3(4) . . . . ?
C29 C30 C31 C32 2.0(13) . . . . ?
C30 C29 C34 C33 2.0(10) . . . . ?
C30 C31 C32 C33 -0.2(13) . . . . ?
C30 C31 C32 C35 -177.7(8) . . . . ?
C31 C32 C33 C34 -0.8(12) . . . . ?
C31 C32 C35 C36 11.8(16) . . . . ?
C32 C33 C34 C29 -0.1(11) . . . . ?
C33 C32 C35 C36 -165.7(10) . . . . ?
C34 C29 C30 C31 -2.9(11) . . . . ?
C35 C32 C33 C34 176.9(8) . . . . ?
C37 C38 C39 C40 160.5(14) . . . . ?
C37 C38 C39B C40B -166.4(15) . . . . ?
C37 C38 C43 C42 -159.1(11) . . . . ?
C37 C38 C43 C42B 154.7(12) . . . . ?
C38 C37 O12 Fe3 164.6(4) . . . 3_566 ?
C38 C37 O13 Fe2 -117.7(5) . . . . ?
C38 C39 C40 C41 6(3) . . . . ?
C38 C39B C40B C41B 13(3) . . . . ?
C39 C38 C39B C40B 87(3) . . . . ?
C39 C38 C43 C42 8.5(17) . . . . ?
C39 C38 C43 C42B -37.8(18) . . . . ?
C39 C40 C41 C42 -6(3) . . . . ?
C39 C40 C41 C44 174.7(19) . . . . ?
C39B C38 C39 C40 -109(4) . . . . ?
C39B C38 C43 C42 44.1(18) . . . . ?
C39B C38 C43 C42B -2.2(19) . . . . ?
C39B C40B C41B C42B -4(4) . . . . ?
C39B C40B C41B C44B 180(2) . . . . ?
C40 C41 C42 C43 8(3) . . . . ?
C40 C41 C44 C45 168(4) . . . . ?
C40B C41B C42B C43 -8(4) . . . . ?
C40B C41B C44B C45B 165(4) . . . . ?
C41 C42 C43 C38 -9(2) . . . . ?
C41 C42 C43 C42B 88(2) . . . . ?
C41B C42B C43 C38 11(3) . . . . ?
C41B C42B C43 C42 -92(3) . . . . ?
C42 C41 C44 C45 -11(4) . . . . ?
C42B C41B C44B C45B -11(6) . . . . ?
C43 C38 C39 C40 -7(2) . . . . ?
C43 C38 C39B C40B -9(2) . . . . ?
C44 C41 C42 C43 -172.6(17) . . . . ?
C44B C41B C42B C43 169(2) . . . . ?
C46 C47 C48 C49 -174.0(15) . . . . ?
C46 C47 C48B C49B 178(2) . . . . ?
C46 C47 C52 C51 177(2) . . . . ?
C46 C47 C52B C51B -179.9(12) . . . . ?
C47 C46 O14 Fe3 -175.2(4) . . . . ?
C47 C46 O15 Fe2 157.1(4) . . . . ?
C47 C48 C49 C50 -9(3) . . . . ?
C47 C48B C49B C50B 0(5) . . . . ?
C48 C47 C48B C49B 179(100) . . . . ?
C48 C47 C52 C51 0(3) . . . . ?
C48 C47 C52B C51B 0(2) . . . . ?
C48 C49 C50 C51 12(4) . . . . ?
C48 C49 C50 C53 -178(2) . . . . ?
C48B C47 C48 C49 6(3) . . . . ?
C48B C47 C52 C51 -1(3) . . . . ?
C48B C47 C52B C51B 0(2) . . . . ?
C48B C49B C50B C51B 2(4) . . . . ?
C48B C49B C50B C53B -179(2) . . . . ?
C49 C50 C51 C52 -8(4) . . . . ?
C49 C50 C53 C54 18(4) . . . . ?
C49B C50B C51B C52B -3(4) . . . . ?
C49B C50B C53B C54B -162(3) . . . . ?
C50 C51 C52 C47 2(5) . . . . ?
C50B C51B C52B C47 2(2) . . . . ?
C51 C50 C53 C54 -171(3) . . . . ?
C51B C50B C53B C54B 17(4) . . . . ?
C52 C47 C48 C49 4(2) . . . . ?
C52 C47 C48B C49B -4(3) . . . . ?
C52 C47 C52B C51B 5(3) . . . . ?
C52B C47 C48 C49 6(3) . . . . ?
C52B C47 C48B C49B -1(3) . . . . ?
C52B C47 C52 C51 -176(5) . . . . ?
C53 C50 C51 C52 -179(2) . . . . ?
C53B C50B C51B C52B 177.9(17) . . . . ?
C55 C56 O17 C57 79.4(13) . . . . ?
C56 C55 O16 C58 77.0(13) . . . . ?
C57 C58 O16 C55 -68.8(12) . . . . ?
C58 C57 O17 C56 -81.9(11) . . . . ?
O1 Fe1 O2 C1 -140.4(5) . . . . ?
O1 Fe1 O4 C10 -175.4(5) . . . . ?
O1 Fe1 O6 C19 170.7(6) . . . . ?
O1 Fe1 O8 Fe2 176(100) . . . . ?
O1 Fe1 O8 Fe3 0(4) . . . . ?
O1 Fe1 O9 C28 -146.8(5) . . . . ?
O2 C1 C2 C3 154.7(7) . . . . ?
O2 C1 C2 C7 -24.9(10) . . . . ?
O2 C1 O3 Fe3 -35.1(9) . . . . ?
O2 Fe1 O4 C10 102.1(5) . . . . ?
O2 Fe1 O6 C19 -105.7(5) . . . . ?
O2 Fe1 O8 Fe2 122.03(19) . . . . ?
O2 Fe1 O8 Fe3 -53.8(2) . . . . ?
O2 Fe1 O9 C28 -134.2(8) . . . . ?
O3 C1 C2 C3 -25.5(10) . . . . ?
O3 C1 C2 C7 154.9(6) . . . . ?
O3 C1 O2 Fe1 3.0(8) . . . . ?
O3 Fe3 O5 C10 -60.5(5) . . . . ?
O3 Fe3 O8 Fe1 36.5(2) . . . . ?
O3 Fe3 O8 Fe2 -139.1(2) . . . . ?
O3 Fe3 O14 C46 123.0(5) . . . . ?
O4 C10 C11 C12 175.7(6) . . . . ?
O4 C10 C11 C16 -7.2(9) . . . . ?
O4 C10 O5 Fe3 4.8(9) . . . . ?
O4 Fe1 O2 C1 -58.6(5) . . . . ?
O4 Fe1 O6 C19 168.6(6) . . . . ?
O4 Fe1 O8 Fe2 -144.02(19) . . . . ?
O4 Fe1 O8 Fe3 40.2(2) . . . . ?
O4 Fe1 O9 C28 130.7(5) . . . . ?
O5 C10 C11 C12 -4.4(9) . . . . ?
O5 C10 C11 C16 172.7(6) . . . . ?
O5 C10 O4 Fe1 -30.6(9) . . . . ?
O5 Fe3 O3 C1 106.5(5) . . . . ?
O5 Fe3 O8 Fe1 -53.03(19) . . . . ?
O5 Fe3 O8 Fe2 131.31(19) . . . . ?
O5 Fe3 O14 C46 157.9(14) . . . . ?
O6 C19 C20 C21 -166.0(12) . . . . ?
O6 C19 C20 C21B 163.5(9) . . . . ?
O6 C19 C20 C25 -0.9(10) . . . . ?
O6 C19 O7 Fe2 -24.7(9) . . . . ?
O6 Fe1 O2 C1 137.7(5) . . . . ?
O6 Fe1 O4 C10 -173.4(6) . . . . ?
O6 Fe1 O8 Fe2 35.8(2) . . . . ?
O6 Fe1 O8 Fe3 -140.03(19) . . . . ?
O6 Fe1 O9 C28 -65.5(5) . . . . ?
O7 C19 C20 C21 13.8(13) . . . . ?
O7 C19 C20 C21B -16.6(12) . . . . ?
O7 C19 C20 C25 178.9(6) . . . . ?
O7 C19 O6 Fe1 4.2(10) . . . . ?
O7 Fe2 O8 Fe1 -45.3(2) . . . . ?
O7 Fe2 O8 Fe3 130.35(19) . . . . ?
O7 Fe2 O10 C28 97.9(5) . . . . ?
O7 Fe2 O11 Fe3 -54.5(11) . . . 3_566 ?
O7 Fe2 O13 C37 138.3(5) . . . . ?
O7 Fe2 O15 C46 -97.7(5) . . . . ?
O8 Fe1 O2 C1 37.9(5) . . . . ?
O8 Fe1 O4 C10 5.9(5) . . . . ?
O8 Fe1 O6 C19 -10.7(6) . . . . ?
O8 Fe1 O9 C28 34.8(5) . . . . ?
O8 Fe2 O7 C19 43.3(6) . . . . ?
O8 Fe2 O10 C28 2.6(5) . . . . ?
O8 Fe2 O11 Fe3 155.5(3) . . . 3_566 ?
O8 Fe2 O13 C37 40(6) . . . . ?
O8 Fe2 O15 C46 -2.4(5) . . . . ?
O8 Fe3 O3 C1 13.4(5) . . . . ?
O8 Fe3 O5 C10 33.2(5) . . . . ?
O8 Fe3 O14 C46 29.3(5) . . . . ?
O9 C28 C29 C30 0.4(9) . . . . ?
O9 C28 C29 C34 -178.6(6) . . . . ?
O9 C28 O10 Fe2 -26.6(8) . . . . ?
O9 Fe1 O2 C1 -153.0(8) . . . . ?
O9 Fe1 O4 C10 -89.7(5) . . . . ?
O9 Fe1 O6 C19 85.3(5) . . . . ?
O9 Fe1 O8 Fe2 -55.7(2) . . . . ?
O9 Fe1 O8 Fe3 128.47(19) . . . . ?
O10 C28 C29 C30 -179.5(6) . . . . ?
O10 C28 C29 C34 1.6(8) . . . . ?
O10 C28 O9 Fe1 3.2(8) . . . . ?
O10 Fe2 O7 C19 -49.4(6) . . . . ?
O10 Fe2 O8 Fe1 42.24(19) . . . . ?
O10 Fe2 O8 Fe3 -142.09(19) . . . . ?
O10 Fe2 O11 Fe3 -111.7(3) . . . 3_566 ?
O10 Fe2 O13 C37 50.6(5) . . . . ?
O10 Fe2 O15 C46 -128.8(12) . . . . ?
O11 Fe2 O7 C19 -106.5(10) . . . . ?
O11 Fe2 O8 Fe1 129.4(2) . . . . ?
O11 Fe2 O8 Fe3 -55.0(2) . . . . ?
O11 Fe2 O10 C28 -91.0(5) . . . . ?
O11 Fe2 O13 C37 -36.6(5) . . . . ?
O11 Fe2 O15 C46 91.7(5) . . . . ?
O11 Fe3 O3 C1 177.2(9) 3_566 . . . ?
O11 Fe3 O5 C10 128.4(5) 3_566 . . . ?
O11 Fe3 O8 Fe1 -140.8(2) 3_566 . . . ?
O11 Fe3 O8 Fe2 43.5(2) 3_566 . . . ?
O11 Fe3 O14 C46 -66.2(5) 3_566 . . . ?
O12 C37 C38 C39 19.5(13) . . . . ?
O12 C37 C38 C39B -15.7(14) . . . . ?
O12 C37 C38 C43 -173.3(7) . . . . ?
O12 C37 O13 Fe2 63.7(7) . . . . ?
O12 Fe3 O3 C1 -166.3(5) 3_566 . . . ?
O12 Fe3 O5 C10 -144.3(5) 3_566 . . . ?
O12 Fe3 O8 Fe1 43(4) 3_566 . . . ?
O12 Fe3 O8 Fe2 -133(4) 3_566 . . . ?
O12 Fe3 O14 C46 -153.1(5) 3_566 . . . ?
O13 C37 C38 C39 -159.3(11) . . . . ?
O13 C37 C38 C39B 165.6(12) . . . . ?
O13 C37 C38 C43 8.0(10) . . . . ?
O13 C37 O12 Fe3 -16.8(8) . . . 3_566 ?
O13 Fe2 O7 C19 -135.3(6) . . . . ?
O13 Fe2 O8 Fe1 53(6) . . . . ?
O13 Fe2 O8 Fe3 -132(6) . . . . ?
O13 Fe2 O10 C28 -177.2(5) . . . . ?
O13 Fe2 O11 Fe3 -25.8(3) . . . 3_566 ?
O13 Fe2 O15 C46 177.5(5) . . . . ?
O14 C46 C47 C48 170.0(9) . . . . ?
O14 C46 C47 C48B 170.3(17) . . . . ?
O14 C46 C47 C52 -7.3(17) . . . . ?
O14 C46 C47 C52B -10.1(9) . . . . ?
O14 C46 O15 Fe2 -22.9(9) . . . . ?
O14 Fe3 O3 C1 -76.8(5) . . . . ?
O14 Fe3 O5 C10 -95.3(17) . . . . ?
O14 Fe3 O8 Fe1 122.4(2) . . . . ?
O14 Fe3 O8 Fe2 -53.2(2) . . . . ?
O15 C46 C47 C48 -10.0(11) . . . . ?
O15 C46 C47 C48B -9.7(19) . . . . ?
O15 C46 C47 C52 172.7(15) . . . . ?
O15 C46 C47 C52B 169.9(7) . . . . ?
O15 C46 O14 Fe3 4.8(9) . . . . ?
O15 Fe2 O7 C19 134.8(6) . . . . ?
O15 Fe2 O8 Fe1 -131.23(19) . . . . ?
O15 Fe2 O8 Fe3 44.4(2) . . . . ?
O15 Fe2 O10 C28 128.9(12) . . . . ?
O15 Fe2 O11 Fe3 63.0(3) . . . 3_566 ?
O15 Fe2 O13 C37 -135.9(5) . . . . ?
O16 C55 C56 O17 -82.5(15) . . . . ?
O17 C57 C58 O16 74.9(11) . . . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.021 -0.250 1237 313 ' '
2 0.750 0.030 0.250 1237 312 ' '
_platon_squeeze_details          
;
A discrete model for the highly disordered portion of
solvent could not be found and so theis solvent was
modelled using the squeeze algorithm. This solvent
is believed to be a mix of methanol, 1,4-dioxane and
acetonitrile.
;

# Attachment '- Fe 6 chloroacrylate (1).cif'

data_fe6-srnew
_database_code_depnum_ccdc_archive 'CCDC 849917'
#TrackingRef '- Fe 6 chloroacrylate (1).cif'

_audit_creation_date             2011-10-17
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C36 H30 Cl12 Fe6 O30'
_chemical_formula_sum            'C36 H30 Cl12 Fe6 O30'
_chemical_formula_weight         1703.10
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.612(4)
_cell_length_b                   14.985(7)
_cell_length_c                   20.236(12)
_cell_angle_alpha                77.82(4)
_cell_angle_beta                 82.86(4)
_cell_angle_gamma                66.76(3)
_cell_volume                     3703(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      5.62
_cell_measurement_theta_min      4.41

_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   '(North,Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
The scan width was (0.73+0.34tan\q)\% with an \w
scan speed of 4\% per minute (up to 4 scans to achieve I/\s(I) > 10).
Stationary background counts were recorded at each end of the
scan, and the scan time:background time ratio was 2:1.
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.3845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8323
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.50
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_reflns_number_gt                2233
_reflns_number_total             8323
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    
;
SIR92 (Altomare, et. al. 1993)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.392
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.2956
_refine_ls_R_factor_gt           0.1218
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3014
_refine_ls_wR_factor_ref         0.3588
_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 C=C bonds of the acrylate were restrained to be 1.33 angstroms and
the C-Cl bonds were restrained to be 1.733 angstroms.
Three of the chloro acrylates were restrained to be flat, namely
C1 C2 C3 Cl, C7 C8 C9 Cl3 & C13 C14 C15 Cl5.

The carbons and chlorines of the acrylates were modelled isotropically as
the data was not of sufficient quality to model them anisotropically.

Hydrogens were placed using a riding model. For the mu-2 hydroxides
the hydrogen was restrained to be equidistant between the irons so that
the Fe-O-H angles were equivalent and the O-H distance restrained to be
0.98 angstroms.

The crystal contained highly disordered solvent for which a discrete
model could not be obtained. This was accounted for using the SQUEEZE
algorithm as descibed below.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.144(2) 0.738(3) 0.5071(17) 0.080(10) Uiso 1 1 d D . .
C2 C 0.1923(15) 0.7090(13) 0.5690(11) 0.074(9) Uiso 0.50 1 d PD A 1
C2A C 0.1923(15) 0.7090(13) 0.5690(11) 0.074(9) Uiso 0.50 1 d PD A 2
C3 C 0.274(3) 0.624(3) 0.585(4) 0.093(5) Uiso 0.50 1 d PD A 1
H3A H 0.3020 0.5807 0.5544 0.112 Uiso 0.50 1 calc PR A 1
H3B H 0.3042 0.6076 0.6271 0.112 Uiso 0.50 1 calc PR A 1
C3A C 0.196(4) 0.766(4) 0.612(3) 0.079(5) Uiso 0.50 1 d PD A 2
H3AA H 0.1624 0.8343 0.6011 0.095 Uiso 0.50 1 calc PR A 2
H3AB H 0.2309 0.7368 0.6520 0.095 Uiso 0.50 1 calc PR A 2
C4 C -0.169(2) 0.957(2) 0.3921(15) 0.059(8) Uiso 1 1 d . . .
C5 C -0.2781(19) 1.002(2) 0.4208(12) 0.072(9) Uiso 0.50 1 d PD B 1
C5A C -0.2781(19) 1.002(2) 0.4208(12) 0.072(9) Uiso 0.50 1 d PD B 2
C6 C -0.360(5) 1.022(5) 0.382(3) 0.120(7) Uiso 0.50 1 d PD B 1
H6A H -0.3472 1.0075 0.3384 0.144 Uiso 0.50 1 calc PR B 1
H6B H -0.4305 1.0505 0.3985 0.144 Uiso 0.50 1 calc PR B 1
C6A C -0.291(5) 1.075(3) 0.455(3) 0.083(5) Uiso 0.50 1 d PD B 2
H6AA H -0.2333 1.0919 0.4582 0.100 Uiso 0.50 1 calc PR B 2
H6AB H -0.3573 1.1078 0.4747 0.100 Uiso 0.50 1 calc PR B 2
C7 C 0.009(2) 1.030(3) 0.2524(18) 0.078(10) Uiso 1 1 d D . .
C8 C 0.0121(15) 1.121(2) 0.2022(11) 0.086(10) Uiso 1 1 d D . .
C9 C 0.048(2) 1.184(2) 0.2187(17) 0.103(12) Uiso 1 1 d D . .
H9A H 0.0723 1.1739 0.2618 0.123 Uiso 1 1 calc R . .
H9B H 0.0493 1.2390 0.1870 0.123 Uiso 1 1 calc R . .
C10 C 0.296(3) 0.807(3) 0.3582(15) 0.071(10) Uiso 1 1 d D . .
C11 C 0.408(3) 0.8039(17) 0.3530(10) 0.154(17) Uiso 0.50 1 d PD C 1
C11A C 0.408(3) 0.8039(17) 0.3530(10) 0.154(17) Uiso 0.50 1 d PD C 2
C12 C 0.487(8) 0.715(5) 0.363(3) 0.216(12) Uiso 0.50 1 d PD C 1
H12A H 0.4714 0.6583 0.3721 0.259 Uiso 0.50 1 calc PR C 1
H12B H 0.5577 0.7097 0.3599 0.259 Uiso 0.50 1 calc PR C 1
C12A C 0.442(6) 0.872(4) 0.363(3) 0.101(6) Uiso 0.50 1 d PD C 2
H12C H 0.3941 0.9309 0.3743 0.122 Uiso 0.50 1 calc PR C 2
H12D H 0.5152 0.8597 0.3576 0.122 Uiso 0.50 1 calc PR C 2
C13 C -0.0417(16) 0.6592(18) 0.3705(14) 0.062(9) Uiso 1 1 d D . .
C14 C -0.1244(15) 0.6220(15) 0.4068(13) 0.082(10) Uiso 0.50 1 d PD D 1
C14A C -0.1244(15) 0.6220(15) 0.4068(13) 0.082(10) Uiso 0.50 1 d PD D 2
C15 C -0.092(3) 0.532(3) 0.443(3) 0.278(15) Uiso 0.50 1 d PD D 1
H15A H -0.0188 0.4931 0.4460 0.333 Uiso 0.50 1 calc PR D 1
H15B H -0.1414 0.5066 0.4666 0.333 Uiso 0.50 1 calc PR D 1
C15A C -0.2253(18) 0.665(3) 0.386(3) 0.082(5) Uiso 0.50 1 d PD D 2
H15C H -0.2429 0.7176 0.3499 0.099 Uiso 0.50 1 calc PR D 2
H15D H -0.2776 0.6430 0.4084 0.099 Uiso 0.50 1 calc PR D 2
C16 C -0.175(2) 0.8477(19) 0.1609(14) 0.050(8) Uiso 1 1 d . . .
C17 C -0.2880(17) 0.8670(18) 0.1493(11) 0.061(8) Uiso 0.50 1 d PD E 1
C17A C -0.2880(17) 0.8670(18) 0.1493(11) 0.061(8) Uiso 0.50 1 d PD E 2
C18 C -0.313(7) 0.819(6) 0.110(3) 0.132(8) Uiso 0.50 1 d PD E 1
H18A H -0.2598 0.7718 0.0888 0.159 Uiso 0.50 1 calc PR E 1
H18B H -0.3849 0.8331 0.1039 0.159 Uiso 0.50 1 calc PR E 1
C18A C -0.373(4) 0.883(4) 0.193(3) 0.072(5) Uiso 0.50 1 d PD E 2
H18C H -0.3661 0.8823 0.2382 0.086 Uiso 0.50 1 calc PR E 2
H18D H -0.4400 0.8939 0.1782 0.086 Uiso 0.50 1 calc PR E 2
C19 C 0.323(2) 0.461(2) 0.3671(16) 0.066(9) Uiso 1 1 d . . .
C20 C 0.418(2) 0.385(2) 0.4143(14) 0.108(12) Uiso 1 1 d D . .
C21 C 0.4482(16) 0.3970(16) 0.4717(10) 0.028(6) Uiso 1 1 d D . .
H21A H 0.4120 0.4555 0.4882 0.033 Uiso 1 1 calc R . .
H21B H 0.5052 0.3469 0.4948 0.033 Uiso 1 1 calc R . .
C22 C 0.184(3) 0.820(2) 0.0319(15) 0.062(8) Uiso 1 1 d . . .
C23 C 0.193(2) 0.904(2) -0.0025(15) 0.078(9) Uiso 1 1 d . . .
C24 C 0.131(2) 0.992(2) 0.0063(13) 0.070(9) Uiso 1 1 d . . .
H24A H 0.0738 1.0011 0.0383 0.084 Uiso 1 1 calc R . .
H24B H 0.1426 1.0466 -0.0193 0.084 Uiso 1 1 calc R . .
C25 C 0.445(3) 0.559(2) 0.1650(18) 0.067(9) Uiso 1 1 d . . .
C26 C 0.556(3) 0.550(2) 0.1739(12) 0.109(12) Uiso 0.50 1 d PD F 1
C26A C 0.556(3) 0.550(2) 0.1739(12) 0.109(12) Uiso 0.50 1 d PD F 2
C27 C 0.605(7) 0.484(5) 0.228(3) 0.165(10) Uiso 0.50 1 d PD F 1
H27A H 0.5690 0.4483 0.2573 0.198 Uiso 0.50 1 calc PR F 1
H27B H 0.6741 0.4742 0.2368 0.198 Uiso 0.50 1 calc PR F 1
C27A C 0.622(5) 0.570(5) 0.124(3) 0.089(6) Uiso 0.50 1 d PD F 2
H27C H 0.6002 0.5919 0.0795 0.106 Uiso 0.50 1 calc PR F 2
H27D H 0.6908 0.5620 0.1332 0.106 Uiso 0.50 1 calc PR F 2
C28 C 0.017(2) 0.552(2) 0.2339(13) 0.048(8) Uiso 1 1 d . . .
C29 C -0.056(2) 0.5100(15) 0.2563(15) 0.094(11) Uiso 0.50 1 d PD G 1
C29A C -0.056(2) 0.5100(15) 0.2563(15) 0.094(11) Uiso 0.50 1 d PD G 2
C30 C -0.155(3) 0.528(7) 0.241(5) 0.146(9) Uiso 0.50 1 d PD G 1
H30A H -0.1881 0.5811 0.2070 0.175 Uiso 0.50 1 calc PR G 1
H30B H -0.1904 0.4885 0.2636 0.175 Uiso 0.50 1 calc PR G 1
C30A C -0.069(5) 0.425(3) 0.282(3) 0.076(5) Uiso 0.50 1 d PD G 2
H30C H -0.0092 0.3670 0.2909 0.092 Uiso 0.50 1 calc PR G 2
H30D H -0.1372 0.4249 0.2922 0.092 Uiso 0.50 1 calc PR G 2
C31 C 0.084(2) 0.6291(19) 0.0054(12) 0.040(7) Uiso 1 1 d . . .
C32 C 0.0207(15) 0.621(2) -0.0416(13) 0.080(9) Uiso 0.50 1 d PD H 1
C32A C 0.0207(15) 0.621(2) -0.0416(13) 0.080(9) Uiso 0.50 1 d PD H 2
C33 C 0.050(7) 0.555(5) -0.082(3) 0.117(7) Uiso 0.50 1 d PD H 1
H33A H 0.1195 0.5078 -0.0813 0.140 Uiso 0.50 1 calc PR H 1
H33B H 0.0020 0.5569 -0.1114 0.140 Uiso 0.50 1 calc PR H 1
C33A C -0.082(3) 0.636(5) -0.043(4) 0.069(5) Uiso 0.50 1 d PD H 2
H33C H -0.1291 0.6565 -0.0066 0.083 Uiso 0.50 1 calc PR H 2
H33D H -0.1076 0.6262 -0.0804 0.083 Uiso 0.50 1 calc PR H 2
C34 C 0.328(2) 0.393(2) 0.1348(17) 0.054(8) Uiso 1 1 d . . .
C35 C 0.360(3) 0.286(2) 0.1276(11) 0.105(12) Uiso 0.50 1 d PD I 1
C35A C 0.360(3) 0.286(2) 0.1276(11) 0.105(12) Uiso 0.50 1 d PD I 2
C36 C 0.403(7) 0.231(6) 0.080(4) 0.129(8) Uiso 0.50 1 d PD I 1
H36A H 0.4222 0.2598 0.0373 0.155 Uiso 0.50 1 calc PR I 1
H36B H 0.4145 0.1645 0.0886 0.155 Uiso 0.50 1 calc PR I 1
C36A C 0.404(5) 0.206(4) 0.176(3) 0.120(7) Uiso 0.50 1 d PD I 2
H36C H 0.4169 0.2152 0.2181 0.144 Uiso 0.50 1 calc PR I 2
H36D H 0.4208 0.1430 0.1682 0.144 Uiso 0.50 1 calc PR I 2
Cl1 Cl 0.1445(13) 0.7822(12) 0.6283(8) 0.079(5) Uiso 0.50 1 d PD A 1
Cl1A Cl 0.2692(14) 0.5885(12) 0.5978(11) 0.093(5) Uiso 0.50 1 d PD A 2
Cl2 Cl -0.3024(14) 1.0478(12) 0.4927(8) 0.083(5) Uiso 0.50 1 d PD B 1
Cl2A Cl -0.3819(16) 0.9780(16) 0.4021(11) 0.120(7) Uiso 0.50 1 d PD B 2
Cl3 Cl -0.0319(9) 1.1389(9) 0.1226(6) 0.153(4) Uiso 1 1 d D . .
Cl4 Cl 0.4158(15) 0.9189(13) 0.3371(10) 0.101(6) Uiso 0.50 1 d PD C 1
Cl4A Cl 0.504(3) 0.695(2) 0.3347(16) 0.216(12) Uiso 0.50 1 d PD C 2
Cl5 Cl -0.2564(11) 0.6945(12) 0.4007(9) 0.082(5) Uiso 0.50 1 d PD D 1
Cl5A Cl -0.084(3) 0.503(2) 0.452(2) 0.278(15) Uiso 0.50 1 d PD D 2
Cl6 Cl -0.3924(12) 0.9342(11) 0.1940(8) 0.072(5) Uiso 0.50 1 d PD E 1
Cl6A Cl -0.306(2) 0.8406(17) 0.0752(10) 0.132(8) Uiso 0.50 1 d PD E 2
Cl7 Cl 0.5051(15) 0.2893(14) 0.3742(9) 0.262(8) Uiso 1 1 d D . .
Cl8 Cl 0.3119(9) 0.8966(9) -0.0572(6) 0.150(4) Uiso 1 1 d . . .
Cl9 Cl 0.6202(15) 0.6089(14) 0.1140(9) 0.089(6) Uiso 0.50 1 d PD F 1
Cl9A Cl 0.590(2) 0.5168(19) 0.2576(12) 0.165(10) Uiso 0.50 1 d PD F 2
Cl10 Cl -0.0136(12) 0.3891(11) 0.2946(9) 0.076(5) Uiso 0.50 1 d PD G 1
Cl11 Cl -0.1142(10) 0.6726(12) -0.0444(9) 0.069(5) Uiso 0.50 1 d PD H 1
Cl12 Cl 0.3313(17) 0.2050(15) 0.1922(10) 0.120(7) Uiso 0.50 1 d PD I 1
Cl13 Cl -0.1891(16) 0.5825(18) 0.2458(14) 0.146(9) Uiso 0.50 1 d PD G 2
Cl14 Cl 0.0938(17) 0.5542(16) -0.1029(11) 0.117(7) Uiso 0.50 1 d PD H 2
Cl15 Cl 0.401(2) 0.2497(18) 0.0514(10) 0.129(8) Uiso 0.50 1 d PD I 2
Fe1 Fe 0.0677(3) 0.9079(3) 0.38750(18) 0.0477(11) Uani 1 1 d . . .
Fe2 Fe -0.0433(3) 0.8466(3) 0.27748(18) 0.0454(11) Uani 1 1 d D . .
Fe3 Fe 0.1672(3) 0.6735(3) 0.36776(18) 0.0509(12) Uani 1 1 d D . .
Fe4 Fe 0.2869(3) 0.5925(3) 0.06319(18) 0.0512(12) Uani 1 1 d . . .
Fe5 Fe 0.0534(3) 0.7231(3) 0.13043(18) 0.0449(11) Uani 1 1 d D . .
Fe6 Fe 0.2469(3) 0.5339(3) 0.22929(18) 0.0534(12) Uani 1 1 d D . .
O1 O 0.0676(11) 0.8107(10) 0.3437(6) 0.033(4) Uani 1 1 d U A .
O2 O 0.1986(11) 0.6185(10) 0.1411(6) 0.034(4) Uani 1 1 d . A .
O3 O 0.0598(12) 0.7940(12) 0.2021(9) 0.058(5) Uani 1 1 d D A .
H3 H 0.110(14) 0.827(14) 0.190(7) 0.100 Uiso 1 1 d D . .
H4 H 0.259(3) 0.661(5) 0.267(3) 0.100 Uiso 1 1 d D . .
O4 O 0.1952(13) 0.6445(11) 0.2759(8) 0.056(5) Uani 1 1 d D A .
O5 O 0.0204(13) 0.6775(13) 0.0490(10) 0.071(6) Uani 1 1 d . A .
O6 O 0.3917(13) 0.5648(13) -0.0246(7) 0.062(5) Uani 1 1 d . F .
H6C H 0.4137 0.5033 -0.0280 0.094 Uiso 1 1 d R . .
H6D H 0.3579 0.6004 -0.0603 0.094 Uiso 1 1 d R . .
O7 O 0.1099(14) 0.5069(12) 0.2498(8) 0.057(5) Uani 1 1 d . A .
O8 O 0.3341(13) 0.4460(12) 0.0807(9) 0.066(6) Uani 1 1 d . F .
O9 O -0.0357(16) 0.9816(12) 0.2320(9) 0.081(6) Uani 1 1 d . A .
O10 O 0.1028(14) 0.8187(11) 0.0642(7) 0.050(5) Uani 1 1 d . A .
O11 O -0.1648(13) 0.9242(15) 0.3389(9) 0.078(6) Uani 1 1 d . A .
O12 O 0.2747(14) 0.5336(13) 0.3993(8) 0.066(6) Uani 1 1 d . A .
O13 O 0.1618(15) 0.6739(12) 0.4702(8) 0.069(6) Uani 1 1 d . A .
O14 O 0.3003(15) 0.4034(11) 0.1922(9) 0.076(6) Uani 1 1 d . A .
O15 O 0.3031(15) 0.4458(12) 0.3151(8) 0.071(6) Uani 1 1 d . A .
O16 O 0.1836(15) 0.5958(15) 0.0010(8) 0.077(6) Uani 1 1 d . F .
O17 O -0.0115(13) 0.6343(14) 0.1940(10) 0.066(6) Uani 1 1 d . A .
O18 O 0.3934(14) 0.5368(13) 0.2126(9) 0.068(6) Uani 1 1 d . A .
O19 O -0.1007(12) 0.8208(11) 0.1204(7) 0.040(4) Uani 1 1 d . A .
O20 O 0.0477(14) 0.6260(12) 0.3944(8) 0.062(5) Uani 1 1 d . A .
O21 O -0.0771(14) 0.7253(14) 0.3231(9) 0.070(6) Uani 1 1 d . A .
O22 O 0.2932(13) 0.7253(16) 0.3606(11) 0.089(7) Uani 1 1 d . A .
O23 O 0.4225(14) 0.5849(14) 0.1006(10) 0.080(6) Uani 1 1 d . F .
O24 O -0.1651(12) 0.8755(12) 0.2169(8) 0.053(5) Uani 1 1 d . A .
O25 O 0.0402(16) 1.0197(12) 0.3090(9) 0.071(6) Uani 1 1 d . A .
O26 O 0.0701(14) 1.0183(12) 0.4361(8) 0.065(5) Uani 1 1 d U A .
H26A H 0.0982 1.0556 0.4093 0.097 Uiso 1 1 d R . .
H26B H 0.0058 1.0540 0.4478 0.097 Uiso 1 1 d R . .
O27 O 0.1024(13) 0.8300(12) 0.4844(8) 0.053(5) Uani 1 1 d . A .
O28 O -0.0885(14) 0.9549(12) 0.4201(8) 0.059(5) Uani 1 1 d . A .
O29 O 0.2240(15) 0.8786(14) 0.3676(9) 0.068(6) Uani 1 1 d . A .
O30 O 0.2623(17) 0.7362(14) 0.0213(9) 0.087(7) Uani 1 1 d . F .

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 0.066(3) 0.043(3) 0.039(2) -0.010(2) -0.002(2) -0.026(2)
Fe2 0.046(3) 0.044(3) 0.050(3) -0.015(2) -0.005(2) -0.016(2)
Fe3 0.059(3) 0.049(3) 0.038(2) -0.006(2) -0.014(2) -0.012(2)
Fe4 0.052(3) 0.050(3) 0.046(2) -0.014(2) 0.004(2) -0.012(2)
Fe5 0.047(3) 0.045(3) 0.047(3) -0.015(2) 0.0005(19) -0.019(2)
Fe6 0.067(3) 0.040(3) 0.041(2) -0.001(2) -0.005(2) -0.009(2)
O1 0.044(7) 0.032(7) 0.014(7) -0.001(6) -0.008(6) -0.004(6)
O2 0.041(10) 0.049(11) 0.017(9) -0.011(8) 0.011(7) -0.023(9)
O3 0.055(12) 0.044(12) 0.081(14) -0.027(10) -0.017(10) -0.012(9)
O4 0.071(13) 0.035(11) 0.050(11) -0.018(9) -0.008(9) -0.002(9)
O5 0.032(11) 0.084(15) 0.099(15) -0.041(13) 0.003(10) -0.014(10)
O6 0.077(14) 0.060(13) 0.036(11) 0.005(9) 0.005(10) -0.019(11)
O7 0.059(13) 0.044(12) 0.061(13) 0.008(10) 0.002(10) -0.021(10)
O8 0.075(14) 0.033(11) 0.064(13) -0.008(10) 0.012(11) 0.005(10)
O9 0.117(17) 0.029(11) 0.078(15) 0.000(11) -0.024(13) -0.007(12)
O10 0.074(13) 0.052(12) 0.032(10) -0.007(9) 0.015(9) -0.039(10)
O11 0.057(13) 0.128(18) 0.055(13) -0.057(13) 0.006(10) -0.024(12)
O12 0.083(14) 0.053(12) 0.053(12) -0.002(10) -0.046(10) -0.008(11)
O13 0.115(16) 0.044(12) 0.035(11) -0.010(10) -0.014(10) -0.011(11)
O14 0.116(17) 0.026(11) 0.060(14) -0.010(10) 0.014(12) -0.004(11)
O15 0.118(17) 0.049(12) 0.032(11) -0.007(9) -0.033(11) -0.008(11)
O16 0.077(15) 0.120(17) 0.029(11) -0.027(11) -0.020(10) -0.019(13)
O17 0.058(12) 0.063(14) 0.093(15) -0.036(13) 0.015(11) -0.032(11)
O18 0.066(14) 0.077(15) 0.057(13) -0.023(11) 0.003(11) -0.019(11)
O19 0.048(11) 0.044(11) 0.030(10) -0.004(8) -0.025(9) -0.013(9)
O20 0.079(14) 0.046(12) 0.058(12) 0.007(10) -0.014(10) -0.026(11)
O21 0.080(14) 0.074(14) 0.079(15) -0.015(12) 0.007(11) -0.055(12)
O22 0.038(12) 0.078(16) 0.14(2) 0.004(14) -0.042(12) -0.010(11)
O23 0.073(14) 0.089(16) 0.082(16) -0.015(13) 0.010(12) -0.041(12)
O24 0.059(12) 0.072(13) 0.040(11) -0.032(10) -0.008(9) -0.026(10)
O25 0.132(18) 0.058(13) 0.038(12) -0.022(10) -0.008(12) -0.044(12)
O26 0.081(12) 0.061(11) 0.074(12) -0.044(9) -0.001(9) -0.035(9)
O27 0.078(13) 0.044(12) 0.044(11) -0.006(9) -0.025(10) -0.025(10)
O28 0.067(13) 0.054(12) 0.046(11) -0.017(10) 0.009(10) -0.012(10)
O29 0.057(13) 0.077(15) 0.096(16) -0.045(12) 0.000(11) -0.039(12)
O30 0.119(17) 0.061(15) 0.063(14) 0.003(11) 0.037(12) -0.035(13)

_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
C1 C2 1.39(3) . ?
C1 O13 1.26(3) . ?
C1 O27 1.28(3) . ?
C2 C3 1.33(2) . ?
C2 Cl1 1.692(18) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C3A H3AA 0.9300 . ?
C3A H3AB 0.9300 . ?
C4 C5 1.47(3) . ?
C4 O11 1.26(3) . ?
C4 O28 1.28(3) . ?
C5 C6 1.35(2) . ?
C5 Cl2 1.684(18) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C6A H6AA 0.9300 . ?
C6A H6AB 0.9300 . ?
C7 C8 1.53(4) . ?
C7 O9 1.27(3) . ?
C7 O25 1.23(3) . ?
C8 C9 1.345(18) . ?
C8 Cl3 1.720(17) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C11 1.50(4) . ?
C10 O22 1.23(3) . ?
C10 O29 1.16(3) . ?
C11 C12 1.34(2) . ?
C11 Cl4 1.731(19) . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C12A H12C 0.9300 . ?
C12A H12D 0.9300 . ?
C13 C14 1.49(2) . ?
C13 O20 1.24(2) . ?
C13 O21 1.21(3) . ?
C14 C15 1.330(17) . ?
C14 Cl5 1.697(16) . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C15A H15C 0.9300 . ?
C15A H15D 0.9300 . ?
C16 C17 1.48(3) . ?
C16 O19 1.22(3) . ?
C16 O24 1.33(3) . ?
C17 C18 1.33(2) . ?
C17 Cl6 1.670(17) . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C18A H18C 0.9300 . ?
C18A H18D 0.9300 . ?
C19 C20 1.60(4) . ?
C19 O12 1.29(3) . ?
C19 O15 1.20(3) . ?
C20 C21 1.352(18) . ?
C20 Cl7 1.735(18) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C22 C23 1.35(4) . ?
C22 O10 1.21(3) . ?
C22 O30 1.33(3) . ?
C23 C24 1.30(3) . ?
C23 Cl8 1.82(3) . ?
C24 H24A 0.9300 . ?
C24 H24B 0.9300 . ?
C25 C26 1.49(4) . ?
C25 O18 1.19(3) . ?
C25 O23 1.32(3) . ?
C26 C27 1.36(2) . ?
C26 Cl9 1.712(19) . ?
C27 H27A 0.9300 . ?
C27 H27B 0.9300 . ?
C27A H27C 0.9300 . ?
C27A H27D 0.9300 . ?
C28 C29 1.36(3) . ?
C28 O7 1.22(3) . ?
C28 O17 1.27(3) . ?
C29 C30 1.32(2) . ?
C29 Cl10 1.706(18) . ?
C30 H30A 0.9300 . ?
C30 H30B 0.9300 . ?
C30A H30C 0.9300 . ?
C30A H30D 0.9300 . ?
C31 C32 1.41(3) . ?
C31 O5 1.28(3) . ?
C31 O16 1.25(3) . ?
C32 C33 1.32(2) . ?
C32 Cl11 1.691(18) . ?
C33 H33A 0.9300 . ?
C33 H33B 0.9300 . ?
C33A H33C 0.9300 . ?
C33A H33D 0.9300 . ?
C34 C35 1.53(4) . ?
C34 O8 1.22(3) . ?
C34 O14 1.20(3) . ?
C35 C36 1.33(2) . ?
C35 Cl12 1.703(18) . ?
C36 H36A 0.9300 . ?
C36 H36B 0.9300 . ?
C36A H36C 0.9300 . ?
C36A H36D 0.9300 . ?
Fe1 O1 1.858(14) . ?
Fe1 O25 2.001(18) . ?
Fe1 O26 2.108(14) . ?
Fe1 O27 2.064(16) . ?
Fe1 O28 2.030(17) . ?
Fe1 O29 2.001(18) . ?
Fe2 O1 1.980(13) . ?
Fe2 O3 2.005(16) . ?
Fe2 O9 2.075(19) . ?
Fe2 O11 2.053(17) . ?
Fe2 O21 2.052(18) . ?
Fe2 O24 2.039(15) . ?
Fe3 O1 1.960(14) . ?
Fe3 O4 1.956(15) . ?
Fe3 O12 2.048(17) . ?
Fe3 O13 2.067(16) . ?
Fe3 O20 1.995(18) . ?
Fe3 O22 2.12(2) . ?
Fe4 O2 1.871(13) . ?
Fe4 O6 2.139(15) . ?
Fe4 O8 1.994(17) . ?
Fe4 O16 1.981(17) . ?
Fe4 O23 2.035(19) . ?
Fe4 O30 2.049(18) . ?
Fe5 O2 1.981(14) . ?
Fe5 O3 1.999(16) . ?
Fe5 O5 2.069(18) . ?
Fe5 O10 2.007(16) . ?
Fe5 O17 2.031(19) . ?
Fe5 O19 2.036(15) . ?
Fe6 O2 1.975(14) . ?
Fe6 O4 1.924(15) . ?
Fe6 O7 2.036(17) . ?
Fe6 O14 2.070(17) . ?
Fe6 O15 1.977(16) . ?
Fe6 O18 2.00(2) . ?
O3 H3 0.9800(13) . ?
O4 H4 0.9800(12) . ?
O6 H6C 0.8638 . ?
O6 H6D 0.8628 . ?
O26 H26A 0.8617 . ?
O26 H26B 0.8607 . ?

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
O13 C1 C2 119(3) . . ?
O13 C1 O27 122(3) . . ?
O27 C1 C2 117(3) . . ?
C1 C2 Cl1 120(2) . . ?
C3 C2 C1 123(4) . . ?
C3 C2 Cl1 117(4) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
H3AA C3A H3AB 120.0 . . ?
O11 C4 C5 114(3) . . ?
O11 C4 O28 126(3) . . ?
O28 C4 C5 120(3) . . ?
C4 C5 Cl2 121.9(19) . . ?
C6 C5 C4 118(4) . . ?
C6 C5 Cl2 119(4) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
H6AA C6A H6AB 120.0 . . ?
O9 C7 C8 115(3) . . ?
O25 C7 C8 116(3) . . ?
O25 C7 O9 129(3) . . ?
C7 C8 Cl3 117(2) . . ?
C9 C8 C7 122(3) . . ?
C9 C8 Cl3 121(3) . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O22 C10 C11 112(3) . . ?
O29 C10 C11 120(3) . . ?
O29 C10 O22 127(3) . . ?
C10 C11 Cl4 114(2) . . ?
C12 C11 C10 117(7) . . ?
C12 C11 Cl4 129(7) . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
H12C C12A H12D 120.0 . . ?
O20 C13 C14 118(2) . . ?
O21 C13 C14 112.5(18) . . ?
O21 C13 O20 129(2) . . ?
C13 C14 Cl5 120.2(13) . . ?
C15 C14 C13 118.3(17) . . ?
C15 C14 Cl5 121.5(18) . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
H15C C15A H15D 120.0 . . ?
O19 C16 C17 125(2) . . ?
O19 C16 O24 122(2) . . ?
O24 C16 C17 113(2) . . ?
C16 C17 Cl6 123.3(19) . . ?
C18 C17 C16 122(4) . . ?
C18 C17 Cl6 114(4) . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
H18C C18A H18D 120.0 . . ?
O12 C19 C20 105(2) . . ?
O15 C19 C20 124(3) . . ?
O15 C19 O12 131(3) . . ?
C19 C20 Cl7 112(2) . . ?
C21 C20 C19 128(2) . . ?
C21 C20 Cl7 118(2) . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
O10 C22 C23 123(3) . . ?
O10 C22 O30 121(3) . . ?
O30 C22 C23 116(3) . . ?
C22 C23 Cl8 119(3) . . ?
C24 C23 C22 125(3) . . ?
C24 C23 Cl8 115(3) . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
O18 C25 C26 120(3) . . ?
O18 C25 O23 129(3) . . ?
O23 C25 C26 111(3) . . ?
C25 C26 Cl9 121(2) . . ?
C27 C26 C25 116(5) . . ?
C27 C26 Cl9 123(5) . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
H27C C27A H27D 120.0 . . ?
O7 C28 C29 120(3) . . ?
O7 C28 O17 121(3) . . ?
O17 C28 C29 119(3) . . ?
C28 C29 Cl10 119(2) . . ?
C30 C29 C28 135(5) . . ?
C30 C29 Cl10 102(5) . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
H30C C30A H30D 120.0 . . ?
O5 C31 C32 108(2) . . ?
O16 C31 C32 123(2) . . ?
O16 C31 O5 129(2) . . ?
C31 C32 Cl11 127.1(19) . . ?
C33 C32 C31 127(4) . . ?
C33 C32 Cl11 104(4) . . ?
C32 C33 H33A 120.0 . . ?
C32 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
H33C C33A H33D 120.0 . . ?
O8 C34 C35 112(3) . . ?
O14 C34 C35 110(3) . . ?
O14 C34 O8 137(3) . . ?
C34 C35 Cl12 120(2) . . ?
C36 C35 C34 137(5) . . ?
C36 C35 Cl12 103(5) . . ?
C35 C36 H36A 120.0 . . ?
C35 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
H36C C36A H36D 120.0 . . ?
O1 Fe1 O25 99.3(6) . . ?
O1 Fe1 O26 179.0(7) . . ?
O1 Fe1 O27 101.2(6) . . ?
O1 Fe1 O28 97.4(7) . . ?
O1 Fe1 O29 94.0(7) . . ?
O25 Fe1 O26 80.2(7) . . ?
O25 Fe1 O27 159.3(6) . . ?
O25 Fe1 O28 92.7(7) . . ?
O27 Fe1 O26 79.2(6) . . ?
O28 Fe1 O26 83.5(7) . . ?
O28 Fe1 O27 86.9(7) . . ?
O29 Fe1 O25 87.4(8) . . ?
O29 Fe1 O26 85.2(7) . . ?
O29 Fe1 O27 88.9(7) . . ?
O29 Fe1 O28 168.4(7) . . ?
O1 Fe2 O3 95.4(6) . . ?
O1 Fe2 O9 96.4(7) . . ?
O1 Fe2 O11 93.7(6) . . ?
O1 Fe2 O21 89.8(7) . . ?
O1 Fe2 O24 173.9(6) . . ?
O3 Fe2 O9 85.0(7) . . ?
O3 Fe2 O11 168.0(7) . . ?
O3 Fe2 O21 101.3(7) . . ?
O3 Fe2 O24 88.3(6) . . ?
O11 Fe2 O9 86.3(8) . . ?
O21 Fe2 O9 170.7(8) . . ?
O21 Fe2 O11 86.5(8) . . ?
O24 Fe2 O9 88.7(8) . . ?
O24 Fe2 O11 83.3(6) . . ?
O24 Fe2 O21 84.7(7) . . ?
O1 Fe3 O12 175.3(6) . . ?
O1 Fe3 O13 95.8(6) . . ?
O1 Fe3 O20 92.1(6) . . ?
O1 Fe3 O22 88.7(7) . . ?
O4 Fe3 O1 96.5(6) . . ?
O4 Fe3 O12 87.5(7) . . ?
O4 Fe3 O13 167.7(6) . . ?
O4 Fe3 O20 97.5(7) . . ?
O4 Fe3 O22 94.0(8) . . ?
O12 Fe3 O13 80.1(7) . . ?
O12 Fe3 O22 88.7(7) . . ?
O13 Fe3 O22 85.5(8) . . ?
O20 Fe3 O12 89.6(7) . . ?
O20 Fe3 O13 82.8(7) . . ?
O20 Fe3 O22 168.4(8) . . ?
O2 Fe4 O6 177.9(7) . . ?
O2 Fe4 O8 98.6(7) . . ?
O2 Fe4 O16 100.7(7) . . ?
O2 Fe4 O23 96.9(7) . . ?
O2 Fe4 O30 96.9(7) . . ?
O8 Fe4 O6 82.3(7) . . ?
O8 Fe4 O23 92.0(8) . . ?
O8 Fe4 O30 164.5(7) . . ?
O16 Fe4 O6 81.2(7) . . ?
O16 Fe4 O8 87.1(8) . . ?
O16 Fe4 O23 162.3(8) . . ?
O16 Fe4 O30 89.1(9) . . ?
O23 Fe4 O6 81.2(7) . . ?
O23 Fe4 O30 87.0(8) . . ?
O30 Fe4 O6 82.3(7) . . ?
O2 Fe5 O3 96.9(6) . . ?
O2 Fe5 O5 94.7(6) . . ?
O2 Fe5 O10 94.4(6) . . ?
O2 Fe5 O17 91.0(7) . . ?
O2 Fe5 O19 174.9(6) . . ?
O3 Fe5 O5 167.8(7) . . ?
O3 Fe5 O10 87.0(7) . . ?
O3 Fe5 O17 94.3(7) . . ?
O3 Fe5 O19 86.2(6) . . ?
O10 Fe5 O5 88.2(7) . . ?
O10 Fe5 O17 174.2(7) . . ?
O10 Fe5 O19 89.7(7) . . ?
O17 Fe5 O5 89.4(7) . . ?
O17 Fe5 O19 84.7(7) . . ?
O19 Fe5 O5 82.6(6) . . ?
O2 Fe6 O7 93.1(6) . . ?
O2 Fe6 O14 94.4(6) . . ?
O2 Fe6 O15 176.8(7) . . ?
O2 Fe6 O18 92.7(7) . . ?
O4 Fe6 O2 92.9(6) . . ?
O4 Fe6 O7 93.9(7) . . ?
O4 Fe6 O14 172.0(7) . . ?
O4 Fe6 O15 89.1(7) . . ?
O4 Fe6 O18 93.1(7) . . ?
O7 Fe6 O14 82.5(7) . . ?
O15 Fe6 O7 89.3(8) . . ?
O15 Fe6 O14 83.8(7) . . ?
O15 Fe6 O18 84.7(8) . . ?
O18 Fe6 O7 170.7(7) . . ?
O18 Fe6 O14 89.9(8) . . ?
Fe1 O1 Fe2 118.4(7) . . ?
Fe1 O1 Fe3 120.8(7) . . ?
Fe3 O1 Fe2 120.5(7) . . ?
Fe4 O2 Fe5 118.1(7) . . ?
Fe4 O2 Fe6 119.5(7) . . ?
Fe6 O2 Fe5 122.2(6) . . ?
Fe2 O3 H3 112(3) . . ?
Fe5 O3 Fe2 132.6(8) . . ?
Fe5 O3 H3 112(3) . . ?
Fe3 O4 H4 95(2) . . ?
Fe6 O4 Fe3 140.4(9) . . ?
Fe6 O4 H4 97(2) . . ?
C31 O5 Fe5 130.2(17) . . ?
Fe4 O6 H6C 110.3 . . ?
Fe4 O6 H6D 109.5 . . ?
H6C O6 H6D 108.7 . . ?
C28 O7 Fe6 134.8(19) . . ?
C34 O8 Fe4 126.7(19) . . ?
C7 O9 Fe2 129(2) . . ?
C22 O10 Fe5 139(2) . . ?
C4 O11 Fe2 134.6(19) . . ?
C19 O12 Fe3 130.9(17) . . ?
C1 O13 Fe3 136(2) . . ?
C34 O14 Fe6 126.4(19) . . ?
C19 O15 Fe6 132.7(19) . . ?
C31 O16 Fe4 129.9(17) . . ?
C28 O17 Fe5 140.1(19) . . ?
C25 O18 Fe6 136(2) . . ?
C16 O19 Fe5 132.9(16) . . ?
C13 O20 Fe3 128.4(15) . . ?
C13 O21 Fe2 134.3(17) . . ?
C10 O22 Fe3 134(2) . . ?
C25 O23 Fe4 125(2) . . ?
C16 O24 Fe2 136.0(16) . . ?
C7 O25 Fe1 131(2) . . ?
Fe1 O26 H26A 110.4 . . ?
Fe1 O26 H26B 109.7 . . ?
H26A O26 H26B 108.8 . . ?
C1 O27 Fe1 131.5(19) . . ?
C4 O28 Fe1 128.6(17) . . ?
C10 O29 Fe1 132(2) . . ?
C22 O30 Fe4 130.7(19) . . ?

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
C2 C1 O13 Fe3 -150.8(18) . . . . ?
C2 C1 O27 Fe1 157.2(15) . . . . ?
C5 C4 O11 Fe2 -175.1(19) . . . . ?
C5 C4 O28 Fe1 -174.7(18) . . . . ?
C8 C7 O9 Fe2 172.4(13) . . . . ?
C8 C7 O25 Fe1 -171.9(13) . . . . ?
C11 C10 O22 Fe3 -179.8(15) . . . . ?
C11 C10 O29 Fe1 -172.2(14) . . . . ?
C14 C13 O20 Fe3 -169.5(15) . . . . ?
C14 C13 O21 Fe2 148.8(17) . . . . ?
C17 C16 O19 Fe5 -141(2) . . . . ?
C17 C16 O24 Fe2 162.3(17) . . . . ?
C20 C19 O12 Fe3 165.0(18) . . . . ?
C20 C19 O15 Fe6 -147(2) . . . . ?
C23 C22 O10 Fe5 -170(2) . . . . ?
C23 C22 O30 Fe4 177(2) . . . . ?
C26 C25 O18 Fe6 -180(2) . . . . ?
C26 C25 O23 Fe4 173.0(19) . . . . ?
C29 C28 O7 Fe6 179(2) . . . . ?
C29 C28 O17 Fe5 -166(2) . . . . ?
C32 C31 O5 Fe5 -177.2(18) . . . . ?
C32 C31 O16 Fe4 -176(2) . . . . ?
C35 C34 O8 Fe4 173.2(18) . . . . ?
C35 C34 O14 Fe6 -178.8(18) . . . . ?
O1 Fe1 O25 C7 14(3) . . . . ?
O1 Fe1 O27 C1 19(2) . . . . ?
O1 Fe1 O28 C4 -31(2) . . . . ?
O1 Fe1 O29 C10 -27(3) . . . . ?
O1 Fe2 O3 Fe5 142.1(12) . . . . ?
O1 Fe2 O9 C7 -14(3) . . . . ?
O1 Fe2 O11 C4 13(3) . . . . ?
O1 Fe2 O21 C13 -1(3) . . . . ?
O1 Fe2 O24 C16 -110(6) . . . . ?
O1 Fe3 O4 Fe6 -159.4(14) . . . . ?
O1 Fe3 O12 C19 -159(8) . . . . ?
O1 Fe3 O13 C1 -27(3) . . . . ?
O1 Fe3 O20 C13 32(2) . . . . ?
O1 Fe3 O22 C10 15(3) . . . . ?
O2 Fe4 O8 C34 -17(2) . . . . ?
O2 Fe4 O16 C31 16(2) . . . . ?
O2 Fe4 O23 C25 27(2) . . . . ?
O2 Fe4 O30 C22 -21(3) . . . . ?
O2 Fe5 O3 Fe2 -133.7(11) . . . . ?
O2 Fe5 O5 C31 -25(2) . . . . ?
O2 Fe5 O10 C22 9(3) . . . . ?
O2 Fe5 O17 C28 8(3) . . . . ?
O2 Fe5 O19 C16 78(7) . . . . ?
O2 Fe6 O4 Fe3 167.6(14) . . . . ?
O2 Fe6 O7 C28 -28(2) . . . . ?
O2 Fe6 O14 C34 25(2) . . . . ?
O2 Fe6 O15 C19 111(12) . . . . ?
O2 Fe6 O18 C25 -15(3) . . . . ?
O3 Fe2 O1 Fe1 127.5(8) . . . . ?
O3 Fe2 O1 Fe3 -57.4(9) . . . . ?
O3 Fe2 O9 C7 -108(3) . . . . ?
O3 Fe2 O11 C4 -126(3) . . . . ?
O3 Fe2 O21 C13 95(3) . . . . ?
O3 Fe2 O24 C16 17(2) . . . . ?
O3 Fe5 O2 Fe4 -131.4(8) . . . . ?
O3 Fe5 O2 Fe6 54.4(10) . . . . ?
O3 Fe5 O5 C31 136(3) . . . . ?
O3 Fe5 O10 C22 105(3) . . . . ?
O3 Fe5 O17 C28 -89(3) . . . . ?
O3 Fe5 O19 C16 -50(2) . . . . ?
O4 Fe3 O1 Fe1 -142.5(9) . . . . ?
O4 Fe3 O1 Fe2 42.5(9) . . . . ?
O4 Fe3 O12 C19 -8(2) . . . . ?
O4 Fe3 O13 C1 149(3) . . . . ?
O4 Fe3 O20 C13 -65(2) . . . . ?
O4 Fe3 O22 C10 111(3) . . . . ?
O4 Fe6 O2 Fe4 138.5(9) . . . . ?
O4 Fe6 O2 Fe5 -47.4(9) . . . . ?
O4 Fe6 O7 C28 65(2) . . . . ?
O4 Fe6 O14 C34 -180(100) . . . . ?
O4 Fe6 O15 C19 -18(3) . . . . ?
O4 Fe6 O18 C25 -108(3) . . . . ?
O5 C31 C32 C33 -159(5) . . . . ?
O5 C31 C32 Cl11 4(4) . . . . ?
O5 C31 O16 Fe4 6(4) . . . . ?
O5 Fe5 O2 Fe4 44.6(9) . . . . ?
O5 Fe5 O2 Fe6 -129.5(9) . . . . ?
O5 Fe5 O3 Fe2 65(4) . . . . ?
O5 Fe5 O10 C22 -86(3) . . . . ?
O5 Fe5 O17 C28 103(3) . . . . ?
O5 Fe5 O19 C16 135(2) . . . . ?
O6 Fe4 O2 Fe5 114(19) . . . . ?
O6 Fe4 O2 Fe6 -72(19) . . . . ?
O6 Fe4 O8 C34 161(2) . . . . ?
O6 Fe4 O16 C31 -164(2) . . . . ?
O6 Fe4 O23 C25 -154(2) . . . . ?
O6 Fe4 O30 C22 161(3) . . . . ?
O7 C28 C29 C30 -167(6) . . . . ?
O7 C28 C29 Cl10 -10(4) . . . . ?
O7 C28 O17 Fe5 11(4) . . . . ?
O7 Fe6 O2 Fe4 -127.5(9) . . . . ?
O7 Fe6 O2 Fe5 46.6(9) . . . . ?
O7 Fe6 O4 Fe3 74.4(15) . . . . ?
O7 Fe6 O14 C34 117(2) . . . . ?
O7 Fe6 O15 C19 -112(3) . . . . ?
O7 Fe6 O18 C25 113(5) . . . . ?
O8 C34 C35 C36 9(9) . . . . ?
O8 C34 C35 Cl12 -166(2) . . . . ?
O8 C34 O14 Fe6 -2(5) . . . . ?
O8 Fe4 O2 Fe5 -131.5(9) . . . . ?
O8 Fe4 O2 Fe6 42.8(10) . . . . ?
O8 Fe4 O16 C31 114(2) . . . . ?
O8 Fe4 O23 C25 -72(2) . . . . ?
O8 Fe4 O30 C22 155(3) . . . . ?
O9 C7 C8 C9 174(3) . . . . ?
O9 C7 C8 Cl3 -6(3) . . . . ?
O9 C7 O25 Fe1 16(5) . . . . ?
O9 Fe2 O1 Fe1 42.0(9) . . . . ?
O9 Fe2 O1 Fe3 -142.9(9) . . . . ?
O9 Fe2 O3 Fe5 -121.8(13) . . . . ?
O9 Fe2 O11 C4 -83(3) . . . . ?
O9 Fe2 O21 C13 -133(4) . . . . ?
O9 Fe2 O24 C16 102(2) . . . . ?
O10 C22 C23 C24 16(5) . . . . ?
O10 C22 C23 Cl8 -173(2) . . . . ?
O10 C22 O30 Fe4 -11(4) . . . . ?
O10 Fe5 O2 Fe4 -43.9(9) . . . . ?
O10 Fe5 O2 Fe6 141.9(8) . . . . ?
O10 Fe5 O3 Fe2 132.2(12) . . . . ?
O10 Fe5 O5 C31 69(2) . . . . ?
O10 Fe5 O17 C28 169(6) . . . . ?
O10 Fe5 O19 C16 -137(2) . . . . ?
O11 C4 C5 C6 -13(5) . . . . ?
O11 C4 C5 Cl2 179(2) . . . . ?
O11 C4 O28 Fe1 3(4) . . . . ?
O11 Fe2 O1 Fe1 -44.7(9) . . . . ?
O11 Fe2 O1 Fe3 130.4(9) . . . . ?
O11 Fe2 O3 Fe5 -78(4) . . . . ?
O11 Fe2 O9 C7 80(3) . . . . ?
O11 Fe2 O21 C13 -95(3) . . . . ?
O11 Fe2 O24 C16 -172(2) . . . . ?
O12 C19 C20 C21 -6(4) . . . . ?
O12 C19 C20 Cl7 -171(2) . . . . ?
O12 C19 O15 Fe6 37(5) . . . . ?
O12 Fe3 O1 Fe1 8(9) . . . . ?
O12 Fe3 O1 Fe2 -167(9) . . . . ?
O12 Fe3 O4 Fe6 22.8(15) . . . . ?
O12 Fe3 O13 C1 150(3) . . . . ?
O12 Fe3 O20 C13 -152(2) . . . . ?
O12 Fe3 O22 C10 -162(3) . . . . ?
O13 C1 C2 C3 16(3) . . . . ?
O13 C1 C2 Cl1 -163(2) . . . . ?
O13 C1 O27 Fe1 -8(4) . . . . ?
O13 Fe3 O1 Fe1 36.7(10) . . . . ?
O13 Fe3 O1 Fe2 -138.3(9) . . . . ?
O13 Fe3 O4 Fe6 24(5) . . . . ?
O13 Fe3 O12 C19 172(3) . . . . ?
O13 Fe3 O20 C13 128(2) . . . . ?
O13 Fe3 O22 C10 -81(3) . . . . ?
O14 C34 C35 C36 -173(8) . . . . ?
O14 C34 C35 Cl12 11(4) . . . . ?
O14 C34 O8 Fe4 -3(5) . . . . ?
O14 Fe6 O2 Fe4 -44.8(10) . . . . ?
O14 Fe6 O2 Fe5 129.3(9) . . . . ?
O14 Fe6 O4 Fe3 12(7) . . . . ?
O14 Fe6 O7 C28 -122(2) . . . . ?
O14 Fe6 O15 C19 165(3) . . . . ?
O14 Fe6 O18 C25 79(3) . . . . ?
O15 C19 C20 C21 177(3) . . . . ?
O15 C19 C20 Cl7 12(4) . . . . ?
O15 C19 O12 Fe3 -18(5) . . . . ?
O15 Fe6 O2 Fe4 9(13) . . . . ?
O15 Fe6 O2 Fe5 -177(100) . . . . ?
O15 Fe6 O4 Fe3 -14.9(15) . . . . ?
O15 Fe6 O7 C28 154(2) . . . . ?
O15 Fe6 O14 C34 -153(2) . . . . ?
O15 Fe6 O18 C25 163(3) . . . . ?
O16 C31 C32 C33 23(6) . . . . ?
O16 C31 C32 Cl11 -174(2) . . . . ?
O16 C31 O5 Fe5 1(4) . . . . ?
O16 Fe4 O2 Fe5 -42.9(10) . . . . ?
O16 Fe4 O2 Fe6 131.5(9) . . . . ?
O16 Fe4 O8 C34 -118(2) . . . . ?
O16 Fe4 O23 C25 -158(3) . . . . ?
O16 Fe4 O30 C22 80(3) . . . . ?
O17 C28 C29 C30 10(8) . . . . ?
O17 C28 C29 Cl10 166(2) . . . . ?
O17 C28 O7 Fe6 2(4) . . . . ?
O17 Fe5 O2 Fe4 134.1(9) . . . . ?
O17 Fe5 O2 Fe6 -40.1(9) . . . . ?
O17 Fe5 O3 Fe2 -42.1(13) . . . . ?
O17 Fe5 O5 C31 -116(2) . . . . ?
O17 Fe5 O10 C22 -151(6) . . . . ?
O17 Fe5 O19 C16 45(2) . . . . ?
O18 C25 C26 C27 23(6) . . . . ?
O18 C25 C26 Cl9 -163(3) . . . . ?
O18 C25 O23 Fe4 0(5) . . . . ?
O18 Fe6 O2 Fe4 45.3(9) . . . . ?
O18 Fe6 O2 Fe5 -140.6(9) . . . . ?
O18 Fe6 O4 Fe3 -99.5(15) . . . . ?
O18 Fe6 O7 C28 -156(4) . . . . ?
O18 Fe6 O14 C34 -68(2) . . . . ?
O18 Fe6 O15 C19 75(3) . . . . ?
O19 C16 C17 C18 30(6) . . . . ?
O19 C16 C17 Cl6 -161(2) . . . . ?
O19 C16 O24 Fe2 -26(4) . . . . ?
O19 Fe5 O2 Fe4 101(6) . . . . ?
O19 Fe5 O2 Fe6 -73(7) . . . . ?
O19 Fe5 O3 Fe2 42.3(12) . . . . ?
O19 Fe5 O5 C31 159(2) . . . . ?
O19 Fe5 O10 C22 -169(3) . . . . ?
O19 Fe5 O17 C28 -174(3) . . . . ?
O20 C13 C14 C15 -28(3) . . . . ?
O20 C13 C14 Cl5 152(2) . . . . ?
O20 C13 O21 Fe2 -25(5) . . . . ?
O20 Fe3 O1 Fe1 119.7(9) . . . . ?
O20 Fe3 O1 Fe2 -55.3(9) . . . . ?
O20 Fe3 O4 Fe6 -66.4(15) . . . . ?
O20 Fe3 O12 C19 90(2) . . . . ?
O20 Fe3 O13 C1 -119(3) . . . . ?
O20 Fe3 O22 C10 -80(5) . . . . ?
O21 C13 C14 C15 158(4) . . . . ?
O21 C13 C14 Cl5 -22(3) . . . . ?
O21 C13 O20 Fe3 4(5) . . . . ?
O21 Fe2 O1 Fe1 -131.2(9) . . . . ?
O21 Fe2 O1 Fe3 43.9(9) . . . . ?
O21 Fe2 O3 Fe5 51.3(13) . . . . ?
O21 Fe2 O9 C7 119(5) . . . . ?
O21 Fe2 O11 C4 103(3) . . . . ?
O21 Fe2 O24 C16 -85(2) . . . . ?
O22 C10 C11 C12 -10(3) . . . . ?
O22 C10 C11 Cl4 171(2) . . . . ?
O22 C10 O29 Fe1 -3(5) . . . . ?
O22 Fe3 O1 Fe1 -48.7(10) . . . . ?
O22 Fe3 O1 Fe2 136.3(9) . . . . ?
O22 Fe3 O4 Fe6 111.4(15) . . . . ?
O22 Fe3 O12 C19 -102(2) . . . . ?
O22 Fe3 O13 C1 61(3) . . . . ?
O22 Fe3 O20 C13 126(4) . . . . ?
O23 C25 C26 C27 -151(5) . . . . ?
O23 C25 C26 Cl9 23(4) . . . . ?
O23 C25 O18 Fe6 -7(5) . . . . ?
O23 Fe4 O2 Fe5 135.4(9) . . . . ?
O23 Fe4 O2 Fe6 -50.3(9) . . . . ?
O23 Fe4 O8 C34 80(2) . . . . ?
O23 Fe4 O16 C31 -159(2) . . . . ?
O23 Fe4 O30 C22 -118(3) . . . . ?
O24 C16 C17 C18 -159(5) . . . . ?
O24 C16 C17 Cl6 10(3) . . . . ?
O24 C16 O19 Fe5 49(4) . . . . ?
O24 Fe2 O1 Fe1 -106(6) . . . . ?
O24 Fe2 O1 Fe3 70(6) . . . . ?
O24 Fe2 O3 Fe5 -33.0(12) . . . . ?
O24 Fe2 O9 C7 163(3) . . . . ?
O24 Fe2 O11 C4 -172(3) . . . . ?
O24 Fe2 O21 C13 -178(3) . . . . ?
O25 C7 C8 C9 1(3) . . . . ?
O25 C7 C8 Cl3 -180(2) . . . . ?
O25 C7 O9 Fe2 -15(5) . . . . ?
O25 Fe1 O1 Fe2 -42.6(9) . . . . ?
O25 Fe1 O1 Fe3 142.3(9) . . . . ?
O25 Fe1 O27 C1 -154(3) . . . . ?
O25 Fe1 O28 C4 69(2) . . . . ?
O25 Fe1 O29 C10 -126(3) . . . . ?
O26 Fe1 O1 Fe2 -104(40) . . . . ?
O26 Fe1 O1 Fe3 81(41) . . . . ?
O26 Fe1 O25 C7 -166(3) . . . . ?
O26 Fe1 O27 C1 -160(2) . . . . ?
O26 Fe1 O28 C4 148(2) . . . . ?
O26 Fe1 O29 C10 153(3) . . . . ?
O27 C1 C2 C3 -150(3) . . . . ?
O27 C1 C2 Cl1 31(3) . . . . ?
O27 C1 O13 Fe3 15(5) . . . . ?
O27 Fe1 O1 Fe2 139.7(8) . . . . ?
O27 Fe1 O1 Fe3 -35.4(9) . . . . ?
O27 Fe1 O25 C7 -172(2) . . . . ?
O27 Fe1 O28 C4 -132(2) . . . . ?
O27 Fe1 O29 C10 74(3) . . . . ?
O28 C4 C5 C6 165(4) . . . . ?
O28 C4 C5 Cl2 -3(4) . . . . ?
O28 C4 O11 Fe2 7(5) . . . . ?
O28 Fe1 O1 Fe2 51.4(9) . . . . ?
O28 Fe1 O1 Fe3 -123.7(9) . . . . ?
O28 Fe1 O25 C7 -84(3) . . . . ?
O28 Fe1 O27 C1 116(2) . . . . ?
O28 Fe1 O29 C10 143(4) . . . . ?
O29 C10 C11 C12 160(4) . . . . ?
O29 C10 C11 Cl4 -18(3) . . . . ?
O29 C10 O22 Fe3 10(6) . . . . ?
O29 Fe1 O1 Fe2 -130.6(9) . . . . ?
O29 Fe1 O1 Fe3 54.3(9) . . . . ?
O29 Fe1 O25 C7 108(3) . . . . ?
O29 Fe1 O27 C1 -75(2) . . . . ?
O29 Fe1 O28 C4 159(4) . . . . ?
O30 C22 C23 C24 -173(3) . . . . ?
O30 C22 C23 Cl8 -2(4) . . . . ?
O30 C22 O10 Fe5 18(5) . . . . ?
O30 Fe4 O2 Fe5 47.5(10) . . . . ?
O30 Fe4 O2 Fe6 -138.1(9) . . . . ?
O30 Fe4 O8 C34 166(3) . . . . ?
O30 Fe4 O16 C31 -81(2) . . . . ?
O30 Fe4 O23 C25 124(2) . . . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.788 0.589 0.218 114 71 ' '
2 0.231 0.203 0.321 104 64 ' '
3 1.000 1.000 0.500 181 122 ' '
4 0.769 0.797 0.678 104 63 ' '
5 0.212 0.411 0.781 114 71 ' '
_platon_squeeze_details          
;
;