# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_jiang1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C94 H88 Fe6 N2 O26 S10,2(C H2 Cl2), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H98 Cl4 Fe6 N4 O26 S10'
_chemical_formula_weight         2569.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   19.134(4)
_cell_length_b                   12.902(3)
_cell_length_c                   22.579(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.10(3)
_cell_angle_gamma                90.00
_cell_volume                     5573.0(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2636
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_T_max  0.7306
_exptl_absorpt_process_details   'Higashi, T. (1995).'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      426(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25470
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10119
_reflns_number_gt                7937
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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^)+(0.0826P)^2^+17.8026P] 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         10119
_refine_ls_number_parameters     697
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38884(4) 0.54161(6) 0.42820(4) 0.0263(2) Uani 1 1 d . . .
Fe3 Fe 0.56831(4) 0.53794(7) 0.42136(4) 0.0264(2) Uani 1 1 d . . .
Fe2 Fe 0.71192(4) 0.54274(7) 0.46751(4) 0.0272(2) Uani 1 1 d . . .
S1 S 0.73559(12) 1.05089(15) 0.72483(8) 0.0516(5) Uani 1 1 d . . .
S2 S 0.47511(11) 1.08613(15) 0.63501(9) 0.0555(5) Uani 1 1 d . . .
S3 S 0.74599(12) -0.02045(15) 0.25745(10) 0.0575(6) Uani 1 1 d . . .
S4 S 0.46863(13) 0.8096(3) 0.07937(11) 0.1004(12) Uani 1 1 d . . .
S5 S 0.9989(2) 0.1056(4) 0.62183(18) 0.1409(16) Uani 1 1 d DU . .
O3 O 0.5284(2) 0.6018(3) 0.34634(18) 0.0325(10) Uani 1 1 d . . .
O8 O 0.2950(2) 0.6160(3) 0.41422(18) 0.0318(10) Uani 1 1 d . . .
O1 O 0.5353(2) 0.6625(3) 0.47132(18) 0.0303(9) Uani 1 1 d . . .
O7 O 0.7150(2) 0.6643(3) 0.52536(18) 0.0338(10) Uani 1 1 d . . .
O11 O 0.3770(2) 0.5069(3) 0.50808(17) 0.0265(9) Uani 1 1 d . . .
O12 O 0.3380(2) 0.4107(3) 0.39752(17) 0.0304(9) Uani 1 1 d . . .
O2 O 0.4232(2) 0.6878(3) 0.44697(18) 0.0317(10) Uani 1 1 d . . .
O6 O 0.6098(2) 0.4127(3) 0.37779(17) 0.0304(9) Uani 1 1 d . . .
O5 O 0.7200(2) 0.4165(3) 0.41351(18) 0.0323(10) Uani 1 1 d . . .
O4 O 0.4117(2) 0.5775(3) 0.34195(17) 0.0319(10) Uani 1 1 d . . .
O10 O 0.7762(2) 0.4680(3) 0.52446(19) 0.0369(11) Uani 1 1 d . . .
O9 O 0.6562(2) 0.6151(3) 0.40713(18) 0.0307(9) Uani 1 1 d . . .
O13 O 0.4797(2) 0.4674(4) 0.4298(2) 0.0286(10) Uani 1 1 d . . .
N2 N 0.8022(3) 0.5984(4) 0.4200(2) 0.0346(12) Uani 1 1 d . . .
C9 C 0.4785(3) 0.7133(5) 0.4735(3) 0.0326(12) Uani 1 1 d U . .
C25 C 0.7634(3) 0.3986(6) 0.5631(3) 0.0387(13) Uani 1 1 d U . .
C1 C 0.4682(3) 0.6083(5) 0.3207(3) 0.0344(13) Uani 1 1 d U . .
C17 C 0.6933(3) 0.6631(5) 0.5780(3) 0.0315(12) Uani 1 1 d U . .
C18 C 0.7068(3) 0.7577(5) 0.6147(3) 0.0322(12) Uani 1 1 d U . .
C37 C 0.7273(4) 0.0981(5) 0.2930(3) 0.0395(14) Uani 1 1 d U . .
C10 C 0.4783(3) 0.8075(5) 0.5117(3) 0.0331(12) Uani 1 1 d U . .
C21 C 0.7249(3) 0.9353(5) 0.6851(3) 0.0378(13) Uani 1 1 d U . .
C34 C 0.6892(3) 0.2809(5) 0.3500(3) 0.0329(12) Uani 1 1 d U . .
C33 C 0.6710(3) 0.3765(5) 0.3824(3) 0.0322(13) Uani 1 1 d U . .
C7 C 0.5258(3) 0.7044(6) 0.2390(3) 0.0448(14) Uani 1 1 d U . .
H7 H 0.5671 0.7039 0.2614 0.054 Uiso 1 1 calc R . .
C15 C 0.5364(3) 0.8293(5) 0.5466(3) 0.0399(13) Uani 1 1 d U . .
H15 H 0.5756 0.7871 0.5442 0.048 Uiso 1 1 calc R . .
C35 C 0.7573(4) 0.2606(5) 0.3358(3) 0.0399(13) Uani 1 1 d U . .
H35 H 0.7917 0.3086 0.3461 0.048 Uiso 1 1 calc R . .
C6 C 0.5243(4) 0.7511(6) 0.1843(3) 0.0509(15) Uani 1 1 d U . .
H6A H 0.5644 0.7829 0.1704 0.061 Uiso 1 1 calc R . .
C27 C 0.8116(4) 0.2481(6) 0.6185(3) 0.0496(15) Uani 1 1 d U A .
H27 H 0.7678 0.2379 0.6346 0.060 Uiso 1 1 calc R . .
C26 C 0.8225(4) 0.3320(6) 0.5821(3) 0.0505(15) Uani 1 1 d U . .
C23 C 0.6975(3) 0.7538(5) 0.6758(3) 0.0378(13) Uani 1 1 d U . .
H23 H 0.6839 0.6918 0.6931 0.045 Uiso 1 1 calc R . .
C2 C 0.4660(3) 0.6578(6) 0.2614(3) 0.0385(13) Uani 1 1 d U . .
C11 C 0.4208(3) 0.8716(5) 0.5152(3) 0.0404(13) Uani 1 1 d U . .
H11 H 0.3811 0.8576 0.4921 0.049 Uiso 1 1 calc R . .
C3 C 0.4050(4) 0.6610(6) 0.2283(3) 0.0474(15) Uani 1 1 d U . .
H3 H 0.3647 0.6315 0.2433 0.057 Uiso 1 1 calc R . .
C20 C 0.7348(4) 0.9380(6) 0.6236(3) 0.0417(14) Uani 1 1 d U . .
H20 H 0.7470 1.0002 0.6057 0.050 Uiso 1 1 calc R . .
N14 N 0.5377(4) 0.8369(7) 0.7455(4) 0.077(2) Uani 1 1 d . . .
C13 C 0.4800(4) 0.9764(5) 0.5879(3) 0.0410(14) Uani 1 1 d U . .
C19 C 0.7269(3) 0.8505(5) 0.5891(3) 0.0363(12) Uani 1 1 d U . .
H19 H 0.7350 0.8537 0.5487 0.044 Uiso 1 1 calc R . .
C14 C 0.5374(4) 0.9129(5) 0.5851(3) 0.0450(14) Uani 1 1 d U . .
H14 H 0.5766 0.9258 0.6090 0.054 Uiso 1 1 calc R . .
C24 C 0.7015(5) 1.0192(6) 0.7961(3) 0.061(2) Uani 1 1 d U . .
H24A H 0.6560 0.9887 0.7911 0.092 Uiso 1 1 calc R . .
H24B H 0.6980 1.0811 0.8194 0.092 Uiso 1 1 calc R . .
H24C H 0.7322 0.9709 0.8158 0.092 Uiso 1 1 calc R . .
C36 C 0.7764(4) 0.1708(5) 0.3065(3) 0.0426(14) Uani 1 1 d U . .
H36 H 0.8227 0.1604 0.2961 0.051 Uiso 1 1 calc R . .
C45 C 0.8003(4) 0.6857(6) 0.3869(3) 0.0509(15) Uani 1 1 d U . .
C49 C 0.5305(4) 0.6475(7) 0.7091(4) 0.067(2) Uani 1 1 d U . .
H49A H 0.5436 0.6434 0.6684 0.100 Uiso 1 1 calc R . .
H49B H 0.4833 0.6233 0.7130 0.100 Uiso 1 1 calc R . .
H49C H 0.5614 0.6052 0.7328 0.100 Uiso 1 1 calc R . .
C4 C 0.4027(4) 0.7078(7) 0.1725(3) 0.0530(15) Uani 1 1 d U . .
H4 H 0.3610 0.7102 0.1507 0.064 Uiso 1 1 calc R . .
C40 C 0.8389(5) -0.0262(6) 0.2623(4) 0.063(2) Uani 1 1 d U . .
H40A H 0.8584 0.0246 0.2363 0.095 Uiso 1 1 calc R . .
H40B H 0.8543 -0.0940 0.2508 0.095 Uiso 1 1 calc R . .
H40C H 0.8540 -0.0125 0.3023 0.095 Uiso 1 1 calc R . .
C42 C 0.9108(4) 0.5486(8) 0.3772(4) 0.0672(19) Uani 1 1 d U . .
H42 H 0.9474 0.5015 0.3747 0.081 Uiso 1 1 calc R . .
C22 C 0.7082(3) 0.8407(5) 0.7112(3) 0.0384(13) Uani 1 1 d U . .
H22 H 0.7042 0.8358 0.7521 0.046 Uiso 1 1 calc R . .
C39 C 0.6387(4) 0.2081(5) 0.3341(3) 0.0414(14) Uani 1 1 d U . .
H39 H 0.5920 0.2207 0.3421 0.050 Uiso 1 1 calc R . .
C29 C 0.9301(5) 0.1921(8) 0.6069(4) 0.0728(18) Uani 1 1 d U A .
C5 C 0.4637(4) 0.7511(7) 0.1497(3) 0.0556(16) Uani 1 1 d U . .
C12 C 0.4216(4) 0.9558(5) 0.5524(3) 0.0443(14) Uani 1 1 d U . .
H12 H 0.3828 0.9992 0.5538 0.053 Uiso 1 1 calc R . .
C41 C 0.8567(4) 0.5328(7) 0.4142(3) 0.0518(16) Uani 1 1 d U . .
H41 H 0.8572 0.4728 0.4370 0.062 Uiso 1 1 calc R . .
C48 C 0.5351(4) 0.7542(7) 0.7290(4) 0.0560(18) Uani 1 1 d U . .
C28 C 0.8652(4) 0.1782(7) 0.6314(4) 0.0591(16) Uani 1 1 d U . .
H28 H 0.8573 0.1225 0.6565 0.071 Uiso 1 1 calc R A .
C38 C 0.6575(4) 0.1166(6) 0.3062(3) 0.0445(14) Uani 1 1 d U . .
H38 H 0.6235 0.0677 0.2962 0.053 Uiso 1 1 calc R . .
C31 C 0.8892(4) 0.3496(7) 0.5612(4) 0.0644(17) Uani 1 1 d U A .
H31 H 0.8978 0.4074 0.5378 0.077 Uiso 1 1 calc R . .
C43 C 0.9089(5) 0.6371(8) 0.3436(4) 0.0725(19) Uani 1 1 d U . .
H43 H 0.9448 0.6517 0.3178 0.087 Uiso 1 1 calc R . .
C16 C 0.5603(5) 1.0907(7) 0.6692(4) 0.073(2) Uani 1 1 d U . .
H16A H 0.5945 1.1046 0.6397 0.109 Uiso 1 1 calc R . .
H16B H 0.5704 1.0253 0.6878 0.109 Uiso 1 1 calc R . .
H16C H 0.5617 1.1446 0.6985 0.109 Uiso 1 1 calc R . .
C30 C 0.9429(4) 0.2816(8) 0.5749(4) 0.0699(18) Uani 1 1 d U . .
H30 H 0.9880 0.2960 0.5625 0.084 Uiso 1 1 calc R A .
C44 C 0.8539(4) 0.7036(8) 0.3485(4) 0.0666(18) Uani 1 1 d U . .
H44 H 0.8526 0.7629 0.3251 0.080 Uiso 1 1 calc R . .
C8 C 0.3850(5) 0.7893(11) 0.0472(5) 0.113(4) Uani 1 1 d U . .
H8A H 0.3839 0.8166 0.0076 0.169 Uiso 1 1 calc R . .
H8B H 0.3505 0.8239 0.0704 0.169 Uiso 1 1 calc R . .
H8C H 0.3751 0.7164 0.0460 0.169 Uiso 1 1 calc R . .
Cl1 Cl 0.2186(4) 0.9934(6) 0.5412(3) 0.248(3) Uani 1 1 d . . .
Cl2 Cl 0.1236(5) 0.8319(7) 0.5564(4) 0.307(5) Uani 1 1 d . . .
C50 C 0.2110(10) 0.8698(16) 0.5331(6) 0.181(9) Uani 1 1 d . . .
H50A H 0.2462 0.8344 0.5571 0.217 Uiso 1 1 calc R . .
H50B H 0.2174 0.8510 0.4920 0.217 Uiso 1 1 calc R . .
C47 C 0.6717(3) 0.7008(6) 0.3715(3) 0.0434(15) Uani 1 1 d U . .
H47A H 0.6334 0.7499 0.3728 0.052 Uiso 1 1 calc R . .
H47B H 0.6763 0.6782 0.3308 0.052 Uiso 1 1 calc R . .
C46 C 0.7389(4) 0.7542(6) 0.3919(3) 0.0498(16) Uani 1 1 d U . .
H46A H 0.7460 0.8158 0.3681 0.060 Uiso 1 1 calc R . .
H46B H 0.7345 0.7759 0.4328 0.060 Uiso 1 1 calc R . .
C32 C 1.0419(12) 0.077(2) 0.5633(11) 0.112(5) Uani 0.506(15) 1 d PU A 1
H32A H 1.0103 0.0507 0.5334 0.168 Uiso 0.506(15) 1 calc PR A 1
H32B H 1.0763 0.0252 0.5729 0.168 Uiso 0.506(15) 1 calc PR A 1
H32C H 1.0646 0.1380 0.5488 0.168 Uiso 0.506(15) 1 calc PR A 1
C32A C 0.9631(10) -0.0027(14) 0.6205(12) 0.103(5) Uani 0.494(15) 1 d PDU A 2
H32D H 0.9491 -0.0210 0.6597 0.155 Uiso 0.494(15) 1 calc PR A 2
H32E H 0.9954 -0.0535 0.6063 0.155 Uiso 0.494(15) 1 calc PR A 2
H32F H 0.9227 -0.0004 0.5946 0.155 Uiso 0.494(15) 1 calc PR A 2
H6 H 0.475(6) 0.426(9) 0.447(5) 0.12(5) 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 0.0255(5) 0.0287(5) 0.0246(5) 0.0011(4) 0.0008(3) -0.0006(4)
Fe3 0.0250(4) 0.0296(5) 0.0247(5) 0.0007(4) 0.0008(3) 0.0016(4)
Fe2 0.0254(5) 0.0304(5) 0.0258(5) 0.0001(4) 0.0017(4) -0.0006(4)
S1 0.0755(14) 0.0386(10) 0.0407(10) -0.0088(8) -0.0005(10) -0.0134(10)
S2 0.0667(13) 0.0418(11) 0.0581(12) -0.0184(10) 0.0022(10) 0.0079(10)
S3 0.0711(14) 0.0393(11) 0.0622(13) -0.0180(10) 0.0050(11) 0.0071(10)
S4 0.0566(14) 0.182(3) 0.0628(15) 0.0758(19) -0.0067(11) -0.0188(17)
S5 0.109(3) 0.182(4) 0.131(3) -0.008(3) -0.019(2) 0.104(3)
O3 0.025(2) 0.040(2) 0.032(2) 0.006(2) 0.0011(18) 0.0002(19)
O8 0.025(2) 0.036(2) 0.035(2) 0.0032(19) 0.0008(18) 0.0035(18)
O1 0.030(2) 0.028(2) 0.033(2) -0.0017(19) 0.0005(18) 0.0029(18)
O7 0.032(2) 0.036(2) 0.033(2) -0.005(2) 0.0036(19) -0.0054(19)
O11 0.026(2) 0.029(2) 0.025(2) -0.0004(18) 0.0018(16) -0.0006(18)
O12 0.035(2) 0.031(2) 0.025(2) 0.0006(18) -0.0002(18) -0.0056(19)
O2 0.031(2) 0.025(2) 0.039(2) -0.0007(19) -0.0024(19) -0.0037(18)
O6 0.027(2) 0.033(2) 0.031(2) -0.0084(19) 0.0019(17) 0.0033(18)
O5 0.026(2) 0.036(2) 0.034(2) -0.007(2) 0.0025(18) 0.0031(19)
O4 0.032(2) 0.037(2) 0.026(2) 0.0033(19) -0.0012(18) -0.0022(19)
O10 0.029(2) 0.046(3) 0.036(2) 0.006(2) -0.0020(19) -0.004(2)
O9 0.029(2) 0.029(2) 0.034(2) 0.0062(19) -0.0009(18) -0.0048(18)
O13 0.027(2) 0.031(2) 0.028(2) 0.004(2) 0.0028(18) -0.0011(18)
N2 0.029(3) 0.042(3) 0.033(3) -0.008(3) 0.002(2) -0.005(2)
C9 0.031(3) 0.033(3) 0.034(3) 0.002(2) 0.003(2) -0.001(2)
C25 0.025(3) 0.051(3) 0.040(3) 0.008(3) -0.001(2) 0.004(3)
C1 0.029(3) 0.042(3) 0.032(3) 0.003(2) 0.006(2) 0.000(2)
C17 0.025(2) 0.034(3) 0.035(3) -0.002(2) 0.000(2) -0.002(2)
C18 0.027(2) 0.035(3) 0.035(3) -0.001(2) 0.003(2) -0.004(2)
C37 0.052(3) 0.031(3) 0.036(3) -0.005(3) 0.004(3) 0.003(3)
C10 0.033(3) 0.031(3) 0.036(3) -0.001(2) 0.002(2) 0.005(2)
C21 0.040(3) 0.037(3) 0.036(3) -0.009(3) 0.000(2) -0.008(3)
C34 0.037(3) 0.031(3) 0.031(3) -0.002(2) 0.003(2) 0.000(2)
C33 0.035(3) 0.031(3) 0.031(3) 0.000(2) 0.006(2) 0.000(2)
C7 0.031(3) 0.064(3) 0.039(3) 0.016(3) 0.001(2) -0.004(3)
C15 0.036(3) 0.039(3) 0.045(3) -0.007(2) -0.001(2) 0.005(2)
C35 0.041(3) 0.036(3) 0.043(3) -0.005(3) 0.006(3) -0.001(3)
C6 0.037(3) 0.073(4) 0.042(3) 0.022(3) 0.001(3) -0.007(3)
C27 0.034(3) 0.059(3) 0.056(3) 0.014(3) 0.002(3) 0.012(3)
C26 0.035(3) 0.066(3) 0.050(3) 0.017(3) 0.003(3) 0.015(3)
C23 0.036(3) 0.038(3) 0.039(3) 0.001(2) 0.001(2) -0.004(2)
C2 0.032(3) 0.054(3) 0.029(3) 0.011(3) 0.001(2) 0.001(3)
C11 0.037(3) 0.039(3) 0.044(3) -0.007(3) -0.002(3) 0.007(3)
C3 0.035(3) 0.068(3) 0.039(3) 0.015(3) -0.001(2) -0.005(3)
C20 0.046(3) 0.040(3) 0.039(3) 0.001(3) 0.000(3) -0.009(3)
N14 0.069(5) 0.079(6) 0.083(6) -0.021(5) 0.027(4) -0.009(4)
C13 0.045(3) 0.037(3) 0.041(3) -0.008(3) 0.003(3) 0.006(3)
C19 0.039(3) 0.036(3) 0.034(3) -0.003(2) 0.000(2) -0.006(2)
C14 0.043(3) 0.043(3) 0.049(3) -0.010(3) -0.003(3) 0.004(3)
C24 0.085(6) 0.055(5) 0.044(4) -0.017(4) 0.010(4) -0.012(4)
C36 0.045(3) 0.039(3) 0.044(3) -0.004(3) 0.006(3) 0.003(3)
C45 0.038(3) 0.068(4) 0.048(3) 0.015(3) 0.004(3) -0.015(3)
C49 0.046(4) 0.072(5) 0.082(6) -0.029(5) 0.000(4) 0.005(4)
C4 0.036(3) 0.081(4) 0.042(3) 0.023(3) -0.004(3) -0.004(3)
C40 0.083(6) 0.047(4) 0.061(5) -0.010(4) 0.007(4) 0.017(4)
C42 0.047(4) 0.093(4) 0.062(4) 0.011(4) 0.012(3) -0.003(4)
C22 0.040(3) 0.041(3) 0.035(3) -0.004(2) 0.000(2) -0.004(2)
C39 0.042(3) 0.039(3) 0.044(3) -0.006(3) 0.006(3) 0.004(3)
C29 0.053(3) 0.093(4) 0.072(4) 0.013(3) -0.001(3) 0.034(3)
C5 0.041(3) 0.083(4) 0.043(3) 0.026(3) -0.002(3) -0.006(3)
C12 0.044(3) 0.039(3) 0.049(3) -0.006(3) 0.001(3) 0.009(3)
C41 0.038(3) 0.073(4) 0.045(3) 0.005(3) 0.007(3) -0.001(3)
C48 0.043(4) 0.069(4) 0.056(4) -0.014(4) 0.008(3) 0.004(4)
C28 0.045(3) 0.068(4) 0.064(3) 0.013(3) -0.001(3) 0.014(3)
C38 0.048(3) 0.041(3) 0.045(3) -0.005(3) 0.003(3) -0.002(3)
C31 0.045(3) 0.083(4) 0.066(3) 0.028(3) 0.004(3) 0.016(3)
C43 0.050(3) 0.097(4) 0.070(4) 0.022(4) 0.019(3) -0.007(4)
C16 0.079(6) 0.058(5) 0.080(6) -0.027(5) -0.015(5) -0.001(4)
C30 0.049(3) 0.092(4) 0.069(4) 0.023(3) 0.008(3) 0.018(3)
C44 0.053(3) 0.084(4) 0.063(3) 0.024(3) 0.008(3) -0.007(3)
C8 0.066(6) 0.193(10) 0.078(6) 0.068(7) -0.019(5) -0.011(7)
Cl1 0.273(8) 0.215(7) 0.255(8) 0.058(6) -0.019(6) -0.089(6)
Cl2 0.320(10) 0.306(10) 0.290(9) 0.089(8) -0.120(8) -0.122(8)
C50 0.23(2) 0.22(2) 0.086(10) 0.023(11) -0.017(11) -0.132(17)
C47 0.037(3) 0.047(3) 0.045(3) 0.020(3) -0.002(3) -0.009(3)
C46 0.044(3) 0.055(3) 0.050(3) 0.016(3) 0.000(3) -0.012(3)
C32 0.087(9) 0.137(10) 0.112(9) 0.006(9) 0.011(8) 0.052(8)
C32A 0.072(9) 0.122(10) 0.115(9) -0.007(9) 0.004(8) 0.045(8)

_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 O11 1.876(4) . ?
Fe1 O13 1.984(4) . ?
Fe1 O2 2.039(4) . ?
Fe1 O8 2.055(4) . ?
Fe1 O4 2.057(4) . ?
Fe1 O12 2.061(4) . ?
Fe3 O13 1.937(4) . ?
Fe3 O11 1.976(4) 3_666 ?
Fe3 O9 1.986(4) . ?
Fe3 O3 2.020(4) . ?
Fe3 O6 2.059(4) . ?
Fe3 O1 2.069(4) . ?
Fe3 Fe2 2.9207(14) . ?
Fe2 O11 1.910(4) 3_666 ?
Fe2 O9 1.952(4) . ?
Fe2 O10 2.009(4) . ?
Fe2 O7 2.041(4) . ?
Fe2 O5 2.042(4) . ?
Fe2 N2 2.173(5) . ?
S1 C21 1.751(7) . ?
S1 C24 1.794(8) . ?
S2 C13 1.774(7) . ?
S2 C16 1.791(9) . ?
S3 C37 1.767(7) . ?
S3 C40 1.780(9) . ?
S4 C5 1.763(7) . ?
S4 C8 1.764(10) . ?
S5 C32A 1.556(17) . ?
S5 C32 1.61(2) . ?
S5 C29 1.753(8) . ?
O3 C1 1.282(7) . ?
O8 C25 1.252(7) 3_666 ?
O1 C9 1.270(7) . ?
O7 C17 1.266(7) . ?
O11 Fe2 1.910(4) 3_666 ?
O11 Fe3 1.976(4) 3_666 ?
O12 C17 1.259(7) 3_666 ?
O2 C9 1.250(7) . ?
O6 C33 1.264(7) . ?
O5 C33 1.270(7) . ?
O4 C1 1.255(7) . ?
O10 C25 1.277(8) . ?
O9 C47 1.401(7) . ?
N2 C41 1.351(9) . ?
N2 C45 1.352(9) . ?
C9 C10 1.490(9) . ?
C25 O8 1.252(7) 3_666 ?
C25 C26 1.477(9) . ?
C1 C2 1.485(9) . ?
C17 O12 1.259(7) 3_666 ?
C17 C18 1.495(9) . ?
C18 C19 1.387(9) . ?
C18 C23 1.395(9) . ?
C37 C36 1.358(9) . ?
C37 C38 1.395(10) . ?
C10 C15 1.380(9) . ?
C10 C11 1.380(9) . ?
C21 C22 1.395(9) . ?
C21 C20 1.406(9) . ?
C34 C35 1.374(9) . ?
C34 C39 1.390(9) . ?
C34 C33 1.478(8) . ?
C7 C6 1.373(9) . ?
C7 C2 1.397(9) . ?
C15 C14 1.385(9) . ?
C35 C36 1.387(9) . ?
C6 C5 1.386(10) . ?
C27 C26 1.378(10) . ?
C27 C28 1.391(10) . ?
C26 C31 1.388(10) . ?
C23 C22 1.390(9) . ?
C2 C3 1.372(9) . ?
C11 C12 1.373(9) . ?
C3 C4 1.398(9) . ?
C20 C19 1.377(9) . ?
N14 C48 1.131(10) . ?
C13 C14 1.372(9) . ?
C13 C12 1.389(10) . ?
C45 C44 1.376(10) . ?
C45 C46 1.476(11) . ?
C49 C48 1.450(12) . ?
C4 C5 1.401(10) . ?
C42 C41 1.357(10) . ?
C42 C43 1.370(12) . ?
C39 C38 1.389(9) . ?
C29 C28 1.382(11) . ?
C29 C30 1.387(13) . ?
C31 C30 1.382(11) . ?
C43 C44 1.364(12) . ?
Cl1 C50 1.612(19) . ?
Cl2 C50 1.828(18) . ?
C47 C46 1.523(9) . ?

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
O11 Fe1 O13 89.36(18) . . ?
O11 Fe1 O2 93.74(17) . . ?
O13 Fe1 O2 99.40(18) . . ?
O11 Fe1 O8 97.94(17) . . ?
O13 Fe1 O8 172.19(18) . . ?
O2 Fe1 O8 82.96(17) . . ?
O11 Fe1 O4 174.62(17) . . ?
O13 Fe1 O4 85.65(18) . . ?
O2 Fe1 O4 85.12(17) . . ?
O8 Fe1 O4 87.15(16) . . ?
O11 Fe1 O12 93.62(17) . . ?
O13 Fe1 O12 91.05(18) . . ?
O2 Fe1 O12 167.27(16) . . ?
O8 Fe1 O12 85.75(17) . . ?
O4 Fe1 O12 88.48(16) . . ?
O13 Fe3 O11 103.52(18) . 3_666 ?
O13 Fe3 O9 175.67(18) . . ?
O11 Fe3 O9 80.82(16) 3_666 . ?
O13 Fe3 O3 87.54(18) . . ?
O11 Fe3 O3 168.90(17) 3_666 . ?
O9 Fe3 O3 88.13(16) . . ?
O13 Fe3 O6 91.40(18) . . ?
O11 Fe3 O6 87.28(16) 3_666 . ?
O9 Fe3 O6 88.91(17) . . ?
O3 Fe3 O6 93.57(17) . . ?
O13 Fe3 O1 91.94(18) . . ?
O11 Fe3 O1 87.14(16) 3_666 . ?
O9 Fe3 O1 88.13(17) . . ?
O3 Fe3 O1 91.50(17) . . ?
O6 Fe3 O1 174.04(16) . . ?
O13 Fe3 Fe2 142.58(14) . . ?
O11 Fe3 Fe2 40.42(11) 3_666 . ?
O9 Fe3 Fe2 41.68(11) . . ?
O3 Fe3 Fe2 128.91(12) . . ?
O6 Fe3 Fe2 79.56(11) . . ?
O1 Fe3 Fe2 94.82(11) . . ?
O11 Fe2 O9 83.37(17) 3_666 . ?
O11 Fe2 O10 101.09(17) 3_666 . ?
O9 Fe2 O10 174.88(18) . . ?
O11 Fe2 O7 95.06(17) 3_666 . ?
O9 Fe2 O7 95.07(17) . . ?
O10 Fe2 O7 87.09(18) . . ?
O11 Fe2 O5 89.00(17) 3_666 . ?
O9 Fe2 O5 90.63(17) . . ?
O10 Fe2 O5 86.95(18) . . ?
O7 Fe2 O5 173.34(17) . . ?
O11 Fe2 N2 167.12(18) 3_666 . ?
O9 Fe2 N2 85.77(19) . . ?
O10 Fe2 N2 89.50(19) . . ?
O7 Fe2 N2 92.76(18) . . ?
O5 Fe2 N2 84.22(18) . . ?
O11 Fe2 Fe3 42.12(12) 3_666 . ?
O9 Fe2 Fe3 42.58(12) . . ?
O10 Fe2 Fe3 141.12(13) . . ?
O7 Fe2 Fe3 105.09(12) . . ?
O5 Fe2 Fe3 81.45(12) . . ?
N2 Fe2 Fe3 125.65(14) . . ?
C21 S1 C24 103.0(4) . . ?
C13 S2 C16 103.1(4) . . ?
C37 S3 C40 102.7(4) . . ?
C5 S4 C8 104.1(4) . . ?
C32A S5 C32 90.6(14) . . ?
C32A S5 C29 103.8(9) . . ?
C32 S5 C29 112.4(9) . . ?
C1 O3 Fe3 136.6(4) . . ?
C25 O8 Fe1 130.6(4) 3_666 . ?
C9 O1 Fe3 133.8(4) . . ?
C17 O7 Fe2 125.8(4) . . ?
Fe1 O11 Fe2 118.8(2) . 3_666 ?
Fe1 O11 Fe3 140.7(2) . 3_666 ?
Fe2 O11 Fe3 97.46(17) 3_666 3_666 ?
C17 O12 Fe1 134.2(4) 3_666 . ?
C9 O2 Fe1 127.6(4) . . ?
C33 O6 Fe3 128.0(4) . . ?
C33 O5 Fe2 126.2(4) . . ?
C1 O4 Fe1 129.2(4) . . ?
C25 O10 Fe2 130.6(4) . . ?
C47 O9 Fe2 131.2(4) . . ?
C47 O9 Fe3 132.6(4) . . ?
Fe2 O9 Fe3 95.74(17) . . ?
Fe3 O13 Fe1 122.7(2) . . ?
C41 N2 C45 118.7(6) . . ?
C41 N2 Fe2 117.6(5) . . ?
C45 N2 Fe2 122.3(4) . . ?
O2 C9 O1 124.2(6) . . ?
O2 C9 C10 118.7(5) . . ?
O1 C9 C10 117.1(5) . . ?
O8 C25 O10 124.7(6) 3_666 . ?
O8 C25 C26 118.6(6) 3_666 . ?
O10 C25 C26 116.8(6) . . ?
O4 C1 O3 125.5(6) . . ?
O4 C1 C2 118.1(5) . . ?
O3 C1 C2 116.4(5) . . ?
O12 C17 O7 126.1(6) 3_666 . ?
O12 C17 C18 116.9(5) 3_666 . ?
O7 C17 C18 117.0(5) . . ?
C19 C18 C23 119.0(6) . . ?
C19 C18 C17 121.4(6) . . ?
C23 C18 C17 119.6(6) . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 S3 123.7(6) . . ?
C38 C37 S3 116.6(5) . . ?
C15 C10 C11 118.7(6) . . ?
C15 C10 C9 119.1(5) . . ?
C11 C10 C9 122.2(6) . . ?
C22 C21 C20 118.4(6) . . ?
C22 C21 S1 123.7(5) . . ?
C20 C21 S1 117.9(5) . . ?
C35 C34 C39 117.9(6) . . ?
C35 C34 C33 120.5(6) . . ?
C39 C34 C33 121.5(6) . . ?
O6 C33 O5 124.7(6) . . ?
O6 C33 C34 119.6(6) . . ?
O5 C33 C34 115.7(5) . . ?
C6 C7 C2 120.7(6) . . ?
C10 C15 C14 121.2(6) . . ?
C34 C35 C36 122.0(6) . . ?
C7 C6 C5 120.7(7) . . ?
C26 C27 C28 121.1(7) . . ?
C27 C26 C31 118.8(7) . . ?
C27 C26 C25 120.5(6) . . ?
C31 C26 C25 120.6(7) . . ?
C22 C23 C18 121.3(6) . . ?
C3 C2 C7 119.0(6) . . ?
C3 C2 C1 120.9(6) . . ?
C7 C2 C1 120.1(6) . . ?
C12 C11 C10 120.7(6) . . ?
C2 C3 C4 121.0(6) . . ?
C19 C20 C21 121.4(6) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 S2 123.7(6) . . ?
C12 C13 S2 116.6(5) . . ?
C20 C19 C18 120.1(6) . . ?
C13 C14 C15 119.5(6) . . ?
C37 C36 C35 119.8(7) . . ?
N2 C45 C44 118.4(7) . . ?
N2 C45 C46 118.1(6) . . ?
C44 C45 C46 123.5(7) . . ?
C3 C4 C5 119.4(6) . . ?
C41 C42 C43 116.9(9) . . ?
C23 C22 C21 119.7(6) . . ?
C38 C39 C34 120.5(6) . . ?
C28 C29 C30 119.0(8) . . ?
C28 C29 S5 121.2(8) . . ?
C30 C29 S5 119.4(7) . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 S4 116.7(6) . . ?
C4 C5 S4 124.1(5) . . ?
C11 C12 C13 120.2(6) . . ?
N2 C41 C42 124.4(8) . . ?
N14 C48 C49 178.3(10) . . ?
C29 C28 C27 119.8(8) . . ?
C39 C38 C37 120.0(7) . . ?
C30 C31 C26 120.3(8) . . ?
C44 C43 C42 119.5(8) . . ?
C31 C30 C29 120.5(8) . . ?
C43 C44 C45 122.0(8) . . ?
Cl1 C50 Cl2 108.3(13) . . ?
O9 C47 C46 111.7(5) . . ?
C45 C46 C47 112.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 923920'