# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_2R

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe4L6-Cl(R)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H100 Cl6 Fe4 N10 O16'
_chemical_formula_weight         2158.02
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   20.880(6)
_cell_length_b                   21.762(6)
_cell_length_c                   22.215(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10094(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25760
_cell_measurement_theta_min      1.3099
_cell_measurement_theta_max      25.3366

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4464
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  Saturn724+CCD
_diffrn_measurement_method       'ω scans at fixedχ=45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            65865
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.33
_reflns_number_total             18428
_reflns_number_gt                17653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0749P)²+3.8508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(15)
_refine_ls_number_reflns         18428
_refine_ls_number_parameters     1251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9821(3) -0.1571(3) 0.7065(3) 0.0326(13) Uani 1 1 d . . .
C2 C 0.9933(3) -0.2214(3) 0.7024(3) 0.0397(14) Uani 1 1 d . . .
H2 H 0.9665 -0.2458 0.6775 0.048 Uiso 1 1 calc R . .
C3 C 1.0428(3) -0.2491(3) 0.7341(3) 0.0396(14) Uani 1 1 d . . .
H3 H 1.0502 -0.2920 0.7306 0.048 Uiso 1 1 calc R . .
C4 C 1.0821(3) -0.2126(3) 0.7716(3) 0.0357(13) Uani 1 1 d . . .
C5 C 1.0709(3) -0.1512(3) 0.7786(3) 0.0334(13) Uani 1 1 d . . .
H5 H 1.0966 -0.1276 0.8053 0.040 Uiso 1 1 calc R . .
C6 C 1.0206(3) -0.1227(3) 0.7458(3) 0.0324(12) Uani 1 1 d . . .
C7 C 1.0145(3) -0.0567(2) 0.7521(2) 0.0283(11) Uani 1 1 d . . .
H7 H 1.0417 -0.0369 0.7804 0.034 Uiso 1 1 calc R . .
C8 C 0.9798(3) 0.0450(2) 0.7291(2) 0.0265(11) Uani 1 1 d . . .
H8 H 1.0179 0.0591 0.7056 0.032 Uiso 1 1 calc R . .
C9 C 0.9201(3) 0.0712(2) 0.6987(2) 0.0287(11) Uani 1 1 d . . .
H9A H 0.8822 0.0649 0.7248 0.034 Uiso 1 1 calc R . .
H9B H 0.9254 0.1158 0.6918 0.034 Uiso 1 1 calc R . .
C10 C 0.9464(3) 0.0505(3) 0.8381(3) 0.0446(15) Uani 1 1 d . . .
H10 H 0.9113 0.0240 0.8297 0.054 Uiso 1 1 calc R . .
C11 C 0.9566(4) 0.0724(4) 0.8971(3) 0.059(2) Uani 1 1 d . . .
H11 H 0.9290 0.0598 0.9287 0.070 Uiso 1 1 calc R . .
C12 C 1.0063(4) 0.1119(3) 0.9090(3) 0.062(2) Uani 1 1 d . . .
H12 H 1.0126 0.1269 0.9487 0.075 Uiso 1 1 calc R . .
C13 C 1.0468(4) 0.1298(3) 0.8638(3) 0.060(2) Uani 1 1 d . . .
H13 H 1.0808 0.1576 0.8720 0.072 Uiso 1 1 calc R . .
C14 C 1.0382(3) 0.1078(3) 0.8070(3) 0.0443(15) Uani 1 1 d . . .
H14 H 1.0672 0.1198 0.7761 0.053 Uiso 1 1 calc R . .
C15 C 0.9877(3) 0.0677(2) 0.7928(2) 0.0291(12) Uani 1 1 d . . .
C16 C 0.7818(3) -0.0796(3) 0.7075(3) 0.0312(12) Uani 1 1 d . . .
C17 C 0.7494(3) -0.0855(3) 0.7625(3) 0.0373(13) Uani 1 1 d . . .
H17 H 0.7654 -0.0650 0.7972 0.045 Uiso 1 1 calc R . .
C18 C 0.6942(3) -0.1210(3) 0.7669(3) 0.0428(15) Uani 1 1 d . . .
H18 H 0.6728 -0.1248 0.8045 0.051 Uiso 1 1 calc R . .
C19 C 0.6706(3) -0.1508(3) 0.7165(3) 0.0393(14) Uani 1 1 d . . .
C20 C 0.7007(3) -0.1459(3) 0.6618(3) 0.0330(13) Uani 1 1 d . . .
H20 H 0.6830 -0.1656 0.6275 0.040 Uiso 1 1 calc R . .
C21 C 0.7581(3) -0.1117(2) 0.6565(3) 0.0296(12) Uani 1 1 d . . .
C22 C 0.7903(3) -0.1144(2) 0.5996(2) 0.0277(11) Uani 1 1 d . . .
H22 H 0.7686 -0.1335 0.5670 0.033 Uiso 1 1 calc R . .
C23 C 0.8775(2) -0.1024(2) 0.5296(2) 0.0245(11) Uani 1 1 d . . .
H23 H 0.8598 -0.0717 0.5006 0.029 Uiso 1 1 calc R . .
C24 C 0.9500(3) -0.0891(2) 0.5387(2) 0.0308(12) Uani 1 1 d . . .
H24A H 0.9714 -0.1258 0.5557 0.037 Uiso 1 1 calc R . .
H24B H 0.9702 -0.0796 0.4995 0.037 Uiso 1 1 calc R . .
C25 C 0.8674(3) -0.1659(3) 0.5043(2) 0.0299(12) Uani 1 1 d . . .
C26 C 0.8787(3) -0.2179(3) 0.5384(3) 0.0388(14) Uani 1 1 d . . .
H26 H 0.8925 -0.2139 0.5790 0.047 Uiso 1 1 calc R . .
C27 C 0.8699(4) -0.2761(3) 0.5135(3) 0.0486(17) Uani 1 1 d . . .
H27 H 0.8786 -0.3117 0.5369 0.058 Uiso 1 1 calc R . .
C28 C 0.8486(4) -0.2824(3) 0.4553(3) 0.0532(18) Uani 1 1 d . . .
H28 H 0.8405 -0.3222 0.4393 0.064 Uiso 1 1 calc R . .
C29 C 0.8390(4) -0.2315(3) 0.4206(3) 0.055(2) Uani 1 1 d . . .
H29 H 0.8266 -0.2360 0.3797 0.066 Uiso 1 1 calc R . .
C30 C 0.8474(3) -0.1734(3) 0.4446(3) 0.0448(16) Uani 1 1 d . . .
H30 H 0.8396 -0.1382 0.4203 0.054 Uiso 1 1 calc R . .
C31 C 0.7953(3) -0.0193(3) 0.3785(3) 0.0331(13) Uani 1 1 d . . .
C32 C 0.7975(3) -0.0531(3) 0.3239(3) 0.0403(14) Uani 1 1 d . . .
H32 H 0.8265 -0.0406 0.2933 0.048 Uiso 1 1 calc R . .
C33 C 0.7592(3) -0.1030(3) 0.3139(3) 0.0447(16) Uani 1 1 d . . .
H33 H 0.7617 -0.1246 0.2768 0.054 Uiso 1 1 calc R . .
C34 C 0.7166(3) -0.1221(3) 0.3581(3) 0.0431(15) Uani 1 1 d . . .
C35 C 0.7126(3) -0.0900(3) 0.4124(3) 0.0398(14) Uani 1 1 d . . .
H35 H 0.6837 -0.1037 0.4426 0.048 Uiso 1 1 calc R . .
C36 C 0.7505(3) -0.0382(3) 0.4229(2) 0.0304(12) Uani 1 1 d . . .
C37 C 0.7461(3) -0.0091(3) 0.4812(3) 0.0333(12) Uani 1 1 d . . .
H37 H 0.7153 -0.0254 0.5083 0.040 Uiso 1 1 calc R . .
C38 C 0.7720(2) 0.0573(3) 0.5631(2) 0.0285(11) Uani 1 1 d . . .
H38 H 0.7877 0.0237 0.5900 0.034 Uiso 1 1 calc R . .
C39 C 0.8170(2) 0.1130(3) 0.5710(3) 0.0313(12) Uani 1 1 d . . .
H39A H 0.7959 0.1507 0.5558 0.038 Uiso 1 1 calc R . .
H39B H 0.8269 0.1190 0.6142 0.038 Uiso 1 1 calc R . .
C40 C 0.7048(3) 0.0732(3) 0.5821(2) 0.0283(12) Uani 1 1 d . . .
C41 C 0.6611(3) 0.0988(3) 0.5419(3) 0.0353(13) Uani 1 1 d . . .
H41 H 0.6730 0.1053 0.5011 0.042 Uiso 1 1 calc R . .
C42 C 0.6008(3) 0.1146(3) 0.5613(3) 0.0395(14) Uani 1 1 d . . .
H42 H 0.5708 0.1309 0.5335 0.047 Uiso 1 1 calc R . .
C43 C 0.5837(3) 0.1072(3) 0.6198(3) 0.0455(16) Uani 1 1 d . . .
H43 H 0.5421 0.1191 0.6328 0.055 Uiso 1 1 calc R . .
C44 C 0.6261(3) 0.0828(3) 0.6600(3) 0.0479(16) Uani 1 1 d . . .
H44 H 0.6145 0.0781 0.7011 0.058 Uiso 1 1 calc R . .
C45 C 0.6861(3) 0.0648(3) 0.6405(3) 0.0386(14) Uani 1 1 d . . .
H45 H 0.7149 0.0462 0.6681 0.046 Uiso 1 1 calc R . .
C46 C 0.8195(3) 0.2085(3) 0.4179(3) 0.0326(13) Uani 1 1 d . . .
C47 C 0.7744(3) 0.2556(3) 0.4275(3) 0.0404(14) Uani 1 1 d . . .
H47 H 0.7350 0.2464 0.4469 0.049 Uiso 1 1 calc R . .
C48 C 0.7865(3) 0.3150(3) 0.4092(3) 0.0423(15) Uani 1 1 d . . .
H48 H 0.7558 0.3463 0.4164 0.051 Uiso 1 1 calc R . .
C49 C 0.8433(3) 0.3290(3) 0.3804(3) 0.0487(17) Uani 1 1 d . . .
C50 C 0.8888(3) 0.2842(3) 0.3697(3) 0.0420(15) Uani 1 1 d . . .
H50 H 0.9272 0.2947 0.3492 0.050 Uiso 1 1 calc R . .
C51 C 0.8788(3) 0.2232(3) 0.3889(2) 0.0317(12) Uani 1 1 d . . .
C52 C 0.9297(3) 0.1793(3) 0.3797(2) 0.0302(12) Uani 1 1 d . . .
H52 H 0.9660 0.1923 0.3573 0.036 Uiso 1 1 calc R . .
C53 C 0.9885(2) 0.0864(3) 0.3937(2) 0.0265(11) Uani 1 1 d . . .
H53 H 1.0232 0.1077 0.4167 0.032 Uiso 1 1 calc R . .
C54 C 0.9757(3) 0.0242(3) 0.4246(2) 0.0295(12) Uani 1 1 d . . .
H54A H 0.9553 -0.0044 0.3958 0.035 Uiso 1 1 calc R . .
H54B H 1.0167 0.0059 0.4380 0.035 Uiso 1 1 calc R . .
C55 C 1.0127(3) 0.0758(3) 0.3302(2) 0.0307(12) Uani 1 1 d . . .
C56 C 0.9717(3) 0.0529(3) 0.2862(3) 0.0420(14) Uani 1 1 d . . .
H56 H 0.9276 0.0472 0.2952 0.050 Uiso 1 1 calc R . .
C57 C 0.9945(3) 0.0383(4) 0.2292(3) 0.0517(18) Uani 1 1 d . . .
H57 H 0.9664 0.0227 0.1992 0.062 Uiso 1 1 calc R . .
C58 C 1.0595(4) 0.0467(4) 0.2166(3) 0.060(2) Uani 1 1 d . . .
H58 H 1.0760 0.0356 0.1783 0.072 Uiso 1 1 calc R . .
C59 C 1.1001(3) 0.0714(4) 0.2598(3) 0.059(2) Uani 1 1 d . . .
H59 H 1.1437 0.0792 0.2504 0.071 Uiso 1 1 calc R . .
C60 C 1.0769(3) 0.0844(3) 0.3165(3) 0.0429(15) Uani 1 1 d . . .
H60 H 1.1052 0.0995 0.3465 0.051 Uiso 1 1 calc R . .
C61 C 1.1618(3) 0.1610(3) 0.4566(3) 0.0322(12) Uani 1 1 d . . .
C62 C 1.2142(3) 0.1443(3) 0.4203(3) 0.0394(14) Uani 1 1 d . . .
H62 H 1.2445 0.1154 0.4351 0.047 Uiso 1 1 calc R . .
C63 C 1.2223(3) 0.1691(3) 0.3641(3) 0.0417(15) Uani 1 1 d . . .
H63 H 1.2577 0.1567 0.3401 0.050 Uiso 1 1 calc R . .
C64 C 1.1795(3) 0.2120(3) 0.3416(3) 0.0403(14) Uani 1 1 d . . .
C65 C 1.1284(3) 0.2307(3) 0.3762(3) 0.0364(13) Uani 1 1 d . . .
H65 H 1.0996 0.2608 0.3610 0.044 Uiso 1 1 calc R . .
C66 C 1.1183(3) 0.2056(3) 0.4335(2) 0.0304(12) Uani 1 1 d . . .
C67 C 1.0609(3) 0.2244(3) 0.4655(2) 0.0298(12) Uani 1 1 d . . .
H67 H 1.0352 0.2552 0.4473 0.036 Uiso 1 1 calc R . .
C68 C 0.9799(3) 0.2247(2) 0.5398(2) 0.0267(11) Uani 1 1 d . . .
H68 H 0.9455 0.2129 0.5106 0.032 Uiso 1 1 calc R . .
C69 C 0.9678(3) 0.1907(2) 0.5993(2) 0.0295(12) Uani 1 1 d . . .
H69A H 0.9884 0.2130 0.6330 0.035 Uiso 1 1 calc R . .
H69B H 0.9212 0.1884 0.6074 0.035 Uiso 1 1 calc R . .
C70 C 0.9768(3) 0.2939(2) 0.5497(3) 0.0308(12) Uani 1 1 d . . .
C71 C 0.9267(3) 0.3283(3) 0.5254(3) 0.0451(16) Uani 1 1 d . . .
H71 H 0.8943 0.3087 0.5023 0.054 Uiso 1 1 calc R . .
C72 C 0.9243(4) 0.3918(3) 0.5350(4) 0.058(2) Uani 1 1 d . . .
H72 H 0.8899 0.4153 0.5189 0.069 Uiso 1 1 calc R . .
C73 C 0.9723(4) 0.4203(3) 0.5680(3) 0.0544(19) Uani 1 1 d . . .
H73 H 0.9707 0.4634 0.5746 0.065 Uiso 1 1 calc R . .
C74 C 1.0224(4) 0.3861(3) 0.5913(3) 0.0473(16) Uani 1 1 d . . .
H74 H 1.0550 0.4060 0.6139 0.057 Uiso 1 1 calc R . .
C75 C 1.0255(3) 0.3231(3) 0.5822(3) 0.0397(14) Uani 1 1 d . . .
H75 H 1.0603 0.3000 0.5979 0.048 Uiso 1 1 calc R . .
C76 C 1.1456(3) 0.1927(3) 0.6760(2) 0.0317(12) Uani 1 1 d . . .
C77 C 1.1543(3) 0.2479(3) 0.7084(3) 0.0414(15) Uani 1 1 d . . .
H77 H 1.1373 0.2850 0.6925 0.050 Uiso 1 1 calc R . .
C78 C 1.1866(4) 0.2496(3) 0.7621(3) 0.0515(18) Uani 1 1 d . . .
H78 H 1.1921 0.2876 0.7826 0.062 Uiso 1 1 calc R . .
C79 C 1.2109(4) 0.1962(3) 0.7861(3) 0.0514(18) Uani 1 1 d . . .
C80 C 1.2035(3) 0.1416(3) 0.7566(3) 0.0413(15) Uani 1 1 d . . .
H80 H 1.2211 0.1051 0.7734 0.050 Uiso 1 1 calc R . .
C81 C 1.1706(3) 0.1389(3) 0.7022(2) 0.0311(12) Uani 1 1 d . . .
C82 C 1.1592(3) 0.0785(3) 0.6769(3) 0.0326(12) Uani 1 1 d . . .
H82 H 1.1757 0.0443 0.6985 0.039 Uiso 1 1 calc R . .
C83 C 1.1163(2) 0.0015(2) 0.6121(2) 0.0245(11) Uani 1 1 d . . .
H83 H 1.0795 -0.0130 0.6372 0.029 Uiso 1 1 calc R . .
C84 C 1.0939(3) 0.0029(3) 0.5460(2) 0.0305(11) Uani 1 1 d . . .
H84A H 1.1311 0.0095 0.5191 0.037 Uiso 1 1 calc R . .
H84B H 1.0739 -0.0369 0.5353 0.037 Uiso 1 1 calc R . .
C85 C 1.1722(3) -0.0400(2) 0.6244(2) 0.0277(11) Uani 1 1 d . . .
C86 C 1.2324(3) -0.0274(3) 0.6027(3) 0.0344(13) Uani 1 1 d . . .
H86 H 1.2389 0.0080 0.5783 0.041 Uiso 1 1 calc R . .
C87 C 1.2842(3) -0.0657(3) 0.6159(3) 0.0388(14) Uani 1 1 d . . .
H87 H 1.3256 -0.0566 0.6004 0.047 Uiso 1 1 calc R . .
C88 C 1.2749(3) -0.1167(3) 0.6515(3) 0.0460(16) Uani 1 1 d . . .
H88 H 1.3103 -0.1422 0.6614 0.055 Uiso 1 1 calc R . .
C89 C 1.2143(3) -0.1313(3) 0.6732(3) 0.0466(16) Uani 1 1 d . . .
H89 H 1.2079 -0.1671 0.6969 0.056 Uiso 1 1 calc R . .
C90 C 1.1627(3) -0.0927(3) 0.6596(3) 0.0398(14) Uani 1 1 d . . .
H90 H 1.1212 -0.1022 0.6743 0.048 Uiso 1 1 calc R . .
C91 C 0.5220(5) 0.2045(5) 0.7751(5) 0.085(3) Uani 1 1 d . . .
H91 H 0.5516 0.2325 0.7924 0.101 Uiso 1 1 calc R . .
C92 C 0.4352(8) 0.1252(6) 0.7929(7) 0.145(6) Uani 1 1 d . . .
H92A H 0.4453 0.1089 0.7528 0.218 Uiso 1 1 calc R . .
H92B H 0.3936 0.1460 0.7917 0.218 Uiso 1 1 calc R . .
H92C H 0.4335 0.0913 0.8219 0.218 Uiso 1 1 calc R . .
C93 C 0.4857(7) 0.1839(7) 0.8759(5) 0.126(5) Uani 1 1 d . . .
H93A H 0.5180 0.2153 0.8850 0.190 Uiso 1 1 calc R . .
H93B H 0.4954 0.1464 0.8986 0.190 Uiso 1 1 calc R . .
H93C H 0.4432 0.1991 0.8874 0.190 Uiso 1 1 calc R . .
C94 C 0.6763(4) 0.7687(4) 0.5128(3) 0.0543(19) Uani 1 1 d . . .
H94 H 0.7181 0.7605 0.5275 0.065 Uiso 1 1 calc R . .
C95 C 0.6738(6) 0.6611(4) 0.4916(5) 0.100(4) Uani 1 1 d . . .
H95A H 0.7178 0.6649 0.5065 0.150 Uiso 1 1 calc R . .
H95B H 0.6744 0.6434 0.4510 0.150 Uiso 1 1 calc R . .
H95C H 0.6493 0.6343 0.5185 0.150 Uiso 1 1 calc R . .
C96 C 0.5823(4) 0.7265(5) 0.4645(5) 0.087(3) Uani 1 1 d . . .
H96A H 0.5667 0.7687 0.4695 0.130 Uiso 1 1 calc R . .
H96B H 0.5533 0.6981 0.4851 0.130 Uiso 1 1 calc R . .
H96C H 0.5840 0.7163 0.4216 0.130 Uiso 1 1 calc R . .
C97 C 0.4760(3) 0.9625(4) 0.5491(3) 0.0531(18) Uani 1 1 d . . .
H97 H 0.4893 1.0030 0.5394 0.064 Uiso 1 1 calc R . .
C98 C 0.5036(4) 0.8617(4) 0.5863(4) 0.062(2) Uani 1 1 d . . .
H98A H 0.5103 0.8555 0.6295 0.093 Uiso 1 1 calc R . .
H98B H 0.5309 0.8332 0.5637 0.093 Uiso 1 1 calc R . .
H98C H 0.4586 0.8540 0.5763 0.093 Uiso 1 1 calc R . .
C99 C 0.5870(3) 0.9426(3) 0.5767(4) 0.0529(17) Uani 1 1 d . . .
H99A H 0.5925 0.9853 0.5640 0.079 Uiso 1 1 calc R . .
H99B H 0.6136 0.9158 0.5517 0.079 Uiso 1 1 calc R . .
H99C H 0.5998 0.9384 0.6190 0.079 Uiso 1 1 calc R . .
C100 C 0.3331(5) 0.9985(4) 0.3526(4) 0.075(3) Uani 1 1 d . . .
H100 H 0.3733 0.9942 0.3722 0.091 Uiso 1 1 calc R . .
C101 C 0.2205(5) 0.9838(5) 0.3629(6) 0.102(4) Uani 1 1 d . . .
H10A H 0.2185 1.0093 0.3265 0.153 Uiso 1 1 calc R . .
H10B H 0.1919 1.0008 0.3936 0.153 Uiso 1 1 calc R . .
H10C H 0.2071 0.9418 0.3531 0.153 Uiso 1 1 calc R . .
C102 C 0.2932(7) 0.9604(6) 0.4443(5) 0.115(4) Uani 1 1 d . . .
H10D H 0.2838 0.9163 0.4455 0.172 Uiso 1 1 calc R . .
H10E H 0.2650 0.9821 0.4723 0.172 Uiso 1 1 calc R . .
H10F H 0.3380 0.9672 0.4558 0.172 Uiso 1 1 calc R . .
Cl1 Cl 1.14634(7) -0.24715(7) 0.80786(8) 0.0443(4) Uani 1 1 d . . .
Cl2 Cl 0.60181(8) -0.19628(10) 0.72276(8) 0.0587(5) Uani 1 1 d . . .
Cl3 Cl 0.67043(11) -0.18724(9) 0.34702(10) 0.0680(6) Uani 1 1 d . . .
Cl4 Cl 0.85846(12) 0.40460(9) 0.35872(13) 0.0829(7) Uani 1 1 d . . .
Cl5 Cl 1.18895(8) 0.24216(9) 0.26947(8) 0.0532(4) Uani 1 1 d . . .
Cl6 Cl 1.25254(15) 0.19776(10) 0.85473(9) 0.0871(8) Uani 1 1 d . . .
Fe1 Fe 0.95412(3) 0.05318(3) 0.56166(3) 0.02367(16) Uani 1 1 d . . .
Fe2 Fe 0.90830(4) -0.05129(3) 0.65565(3) 0.02736(17) Uani 1 1 d . . .
Fe3 Fe 0.85621(4) 0.08078(4) 0.45218(3) 0.02662(17) Uani 1 1 d . . .
Fe4 Fe 1.08561(4) 0.13198(3) 0.56828(3) 0.02676(17) Uani 1 1 d . . .
N1 N 0.9752(2) -0.02275(19) 0.7225(2) 0.0265(10) Uani 1 1 d . . .
N2 N 0.8469(2) -0.09266(19) 0.58961(19) 0.0257(9) Uani 1 1 d . . .
N3 N 0.7796(2) 0.0364(2) 0.5000(2) 0.0290(10) Uani 1 1 d . . .
N4 N 0.9294(2) 0.1234(2) 0.39988(19) 0.0267(9) Uani 1 1 d . . .
N5 N 1.0420(2) 0.2031(2) 0.51585(19) 0.0269(9) Uani 1 1 d . . .
N6 N 1.1290(2) 0.06721(19) 0.6281(2) 0.0260(10) Uani 1 1 d . . .
N7 N 0.4866(5) 0.1705(4) 0.8117(4) 0.088(2) Uani 1 1 d . . .
N8 N 0.6442(3) 0.7214(3) 0.4896(3) 0.0537(15) Uani 1 1 d . . .
N9 N 0.5204(3) 0.9252(3) 0.5703(2) 0.0439(12) Uani 1 1 d . . .
N10 N 0.2830(3) 0.9829(3) 0.3847(3) 0.0557(16) Uani 1 1 d . . .
O1 O 0.9362(2) -0.13413(18) 0.67349(18) 0.0378(10) Uani 1 1 d . . .
O2 O 0.91165(18) 0.04012(16) 0.64283(15) 0.0270(8) Uani 1 1 d . . .
O3 O 0.83355(19) -0.04529(19) 0.70554(17) 0.0362(9) Uani 1 1 d . . .
O4 O 0.95728(17) -0.03867(16) 0.57834(15) 0.0266(8) Uani 1 1 d . . .
O5 O 0.83389(19) 0.02788(19) 0.38531(17) 0.0362(9) Uani 1 1 d . . .
O6 O 0.87433(16) 0.10235(16) 0.53853(15) 0.0262(8) Uani 1 1 d . . .
O7 O 0.80557(18) 0.15224(18) 0.43566(19) 0.0358(9) Uani 1 1 d . . .
O8 O 0.93490(17) 0.03335(17) 0.47481(15) 0.0270(8) Uani 1 1 d . . .
O9 O 1.15430(18) 0.13415(18) 0.50953(18) 0.0346(9) Uani 1 1 d . . .
O10 O 0.99397(17) 0.13006(17) 0.59445(16) 0.0274(8) Uani 1 1 d . . .
O11 O 1.11409(19) 0.19374(18) 0.62543(19) 0.0367(9) Uani 1 1 d . . .
O12 O 1.04911(17) 0.05116(17) 0.53879(16) 0.0278(8) Uani 1 1 d . . .
O13 O 0.5182(3) 0.2016(4) 0.7168(3) 0.088(2) Uani 1 1 d . . .
O14 O 0.6573(3) 0.8209(2) 0.5169(2) 0.0647(15) Uani 1 1 d . . .
O15 O 0.4197(2) 0.9506(3) 0.5406(2) 0.0704(15) Uani 1 1 d . . .
O16 O 0.3352(4) 1.0173(3) 0.3023(3) 0.088(2) Uani 1 1 d . . .


_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 O1 1.307(7) . ?
C1 C6 1.402(8) . ?
C1 C2 1.421(8) . ?
C2 C3 1.388(9) . ?
C3 C4 1.412(9) . ?
C4 C5 1.367(8) . ?
C4 Cl1 1.736(6) . ?
C5 C6 1.421(8) . ?
C6 C7 1.449(8) . ?
C7 N1 1.285(7) . ?
C8 N1 1.484(6) . ?
C8 C15 1.508(7) . ?
C8 C9 1.527(7) . ?
C9 O2 1.425(6) . ?
C10 C15 1.377(9) . ?
C10 C11 1.412(9) . ?
C11 C12 1.373(12) . ?
C12 C13 1.369(12) . ?
C13 C14 1.363(9) . ?
C14 C15 1.405(8) . ?
C16 O3 1.314(7) . ?
C16 C17 1.404(8) . ?
C16 C21 1.419(8) . ?
C17 C18 1.391(9) . ?
C18 C19 1.385(9) . ?
C19 C20 1.372(9) . ?
C19 Cl2 1.749(6) . ?
C20 C21 1.415(8) . ?
C21 C22 1.434(8) . ?
C22 N2 1.292(7) . ?
C23 N2 1.494(6) . ?
C23 C25 1.506(7) . ?
C23 C24 1.554(7) . ?
C24 O4 1.416(6) . ?
C25 C26 1.382(8) . ?
C25 C30 1.400(8) . ?
C26 C27 1.397(8) . ?
C27 C28 1.373(9) . ?
C28 C29 1.364(10) . ?
C29 C30 1.384(8) . ?
C31 O5 1.315(7) . ?
C31 C32 1.418(8) . ?
C31 C36 1.420(8) . ?
C32 C33 1.367(9) . ?
C33 C34 1.388(9) . ?
C34 C35 1.396(8) . ?
C34 Cl3 1.732(6) . ?
C35 C36 1.398(8) . ?
C36 C37 1.444(8) . ?
C37 N3 1.282(7) . ?
C38 N3 1.482(7) . ?
C38 C40 1.506(7) . ?
C38 C39 1.545(8) . ?
C39 O6 1.416(6) . ?
C40 C45 1.367(8) . ?
C40 C41 1.391(8) . ?
C41 C42 1.376(8) . ?
C42 C43 1.357(9) . ?
C43 C44 1.367(10) . ?
C44 C45 1.382(9) . ?
C46 O7 1.319(7) . ?
C46 C47 1.409(8) . ?
C46 C51 1.431(8) . ?
C47 C48 1.377(9) . ?
C48 C49 1.381(10) . ?
C49 C50 1.381(9) . ?
C49 Cl4 1.744(7) . ?
C50 C51 1.411(8) . ?
C51 C52 1.444(8) . ?
C52 N4 1.295(7) . ?
C53 N4 1.479(7) . ?
C53 C55 1.516(7) . ?
C53 C54 1.542(7) . ?
C54 O8 1.418(6) . ?
C55 C60 1.387(8) . ?
C55 C56 1.393(8) . ?
C56 C57 1.390(9) . ?
C57 C58 1.398(10) . ?
C58 C59 1.388(11) . ?
C59 C60 1.378(9) . ?
C61 O9 1.322(7) . ?
C61 C62 1.408(8) . ?
C61 C66 1.424(8) . ?
C62 C63 1.373(9) . ?
C63 C64 1.385(9) . ?
C64 C65 1.376(8) . ?
C64 Cl5 1.743(6) . ?
C65 C66 1.402(8) . ?
C66 C67 1.452(8) . ?
C67 N5 1.273(7) . ?
C68 N5 1.479(7) . ?
C68 C70 1.525(7) . ?
C68 C69 1.537(7) . ?
C69 O10 1.432(6) . ?
C70 C71 1.395(8) . ?
C70 C75 1.399(8) . ?
C71 C72 1.398(9) . ?
C72 C73 1.388(11) . ?
C73 C74 1.385(10) . ?
C74 C75 1.386(9) . ?
C76 O11 1.301(7) . ?
C76 C81 1.409(8) . ?
C76 C77 1.413(8) . ?
C77 C78 1.369(9) . ?
C78 C79 1.377(10) . ?
C79 C80 1.365(9) . ?
C79 Cl6 1.756(7) . ?
C80 C81 1.392(8) . ?
C81 C82 1.450(8) . ?
C82 N6 1.277(7) . ?
C83 N6 1.498(6) . ?
C83 C85 1.501(7) . ?
C83 C84 1.540(7) . ?
C84 O12 1.416(7) . ?
C85 C86 1.375(8) . ?
C85 C90 1.402(8) . ?
C86 C87 1.398(8) . ?
C87 C88 1.376(9) . ?
C88 C89 1.391(10) . ?
C89 C90 1.398(9) . ?
C91 O13 1.299(12) . ?
C91 N7 1.325(13) . ?
C92 N7 1.515(15) . ?
C93 N7 1.457(13) . ?
C94 O14 1.206(9) . ?
C94 N8 1.331(9) . ?
C95 N8 1.452(11) . ?
C96 N8 1.411(11) . ?
C97 O15 1.217(8) . ?
C97 N9 1.320(9) . ?
C98 N9 1.469(9) . ?
C99 N9 1.448(8) . ?
C100 O16 1.192(10) . ?
C100 N10 1.311(11) . ?
C101 N10 1.393(11) . ?
C102 N10 1.427(12) . ?
Fe1 O10 2.005(4) . ?
Fe1 O8 2.017(4) . ?
Fe1 O2 2.029(4) . ?
Fe1 O4 2.034(4) . ?
Fe1 O6 2.046(4) . ?
Fe1 O12 2.048(4) . ?
Fe2 O3 1.919(4) . ?
Fe2 O1 1.935(4) . ?
Fe2 O2 2.011(4) . ?
Fe2 O4 2.018(4) . ?
Fe2 N1 2.132(4) . ?
Fe2 N2 2.147(4) . ?
Fe3 O7 1.916(4) . ?
Fe3 O5 1.936(4) . ?
Fe3 O8 2.005(4) . ?
Fe3 O6 2.011(4) . ?
Fe3 N4 2.133(4) . ?
Fe3 N3 2.150(5) . ?
Fe4 O9 1.940(4) . ?
Fe4 O11 1.942(4) . ?
Fe4 O10 2.000(4) . ?
Fe4 O12 2.026(4) . ?
Fe4 N6 2.139(4) . ?
Fe4 N5 2.140(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.5(5) . . ?
O1 C1 C2 117.4(5) . . ?
C6 C1 C2 118.1(6) . . ?
C3 C2 C1 121.1(6) . . ?
C2 C3 C4 119.2(5) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 Cl1 120.2(5) . . ?
C3 C4 Cl1 118.7(5) . . ?
C4 C5 C6 119.6(6) . . ?
C1 C6 C5 120.7(5) . . ?
C1 C6 C7 122.6(5) . . ?
C5 C6 C7 116.6(5) . . ?
N1 C7 C6 125.1(5) . . ?
N1 C8 C15 115.2(4) . . ?
N1 C8 C9 105.9(4) . . ?
C15 C8 C9 112.4(4) . . ?
O2 C9 C8 108.0(4) . . ?
C15 C10 C11 119.4(7) . . ?
C12 C11 C10 120.3(7) . . ?
C13 C12 C11 120.2(7) . . ?
C14 C13 C12 119.9(7) . . ?
C13 C14 C15 121.6(7) . . ?
C10 C15 C14 118.4(5) . . ?
C10 C15 C8 121.9(5) . . ?
C14 C15 C8 119.7(5) . . ?
O3 C16 C17 118.4(5) . . ?
O3 C16 C21 122.8(5) . . ?
C17 C16 C21 118.8(5) . . ?
C18 C17 C16 120.7(6) . . ?
C19 C18 C17 119.9(6) . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 Cl2 119.3(5) . . ?
C18 C19 Cl2 119.6(5) . . ?
C19 C20 C21 120.2(6) . . ?
C20 C21 C16 119.2(5) . . ?
C20 C21 C22 116.7(5) . . ?
C16 C21 C22 124.0(5) . . ?
N2 C22 C21 124.4(5) . . ?
N2 C23 C25 113.7(4) . . ?
N2 C23 C24 106.0(4) . . ?
C25 C23 C24 110.9(4) . . ?
O4 C24 C23 109.2(4) . . ?
C26 C25 C30 118.4(5) . . ?
C26 C25 C23 121.5(5) . . ?
C30 C25 C23 120.1(5) . . ?
C25 C26 C27 120.2(5) . . ?
C28 C27 C26 120.5(6) . . ?
C29 C28 C27 119.8(6) . . ?
C28 C29 C30 120.4(6) . . ?
C29 C30 C25 120.6(6) . . ?
O5 C31 C32 119.0(5) . . ?
O5 C31 C36 123.3(5) . . ?
C32 C31 C36 117.8(5) . . ?
C33 C32 C31 122.1(6) . . ?
C32 C33 C34 119.8(6) . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 Cl3 120.1(5) . . ?
C35 C34 Cl3 119.9(5) . . ?
C34 C35 C36 120.9(6) . . ?
C35 C36 C31 119.3(5) . . ?
C35 C36 C37 117.8(5) . . ?
C31 C36 C37 122.6(5) . . ?
N3 C37 C36 126.6(5) . . ?
N3 C38 C40 115.7(4) . . ?
N3 C38 C39 106.5(4) . . ?
C40 C38 C39 110.8(4) . . ?
O6 C39 C38 109.1(4) . . ?
C45 C40 C41 118.4(5) . . ?
C45 C40 C38 120.0(5) . . ?
C41 C40 C38 121.5(5) . . ?
C42 C41 C40 119.9(6) . . ?
C43 C42 C41 120.8(6) . . ?
C42 C43 C44 120.1(6) . . ?
C43 C44 C45 119.5(6) . . ?
C40 C45 C44 121.3(6) . . ?
O7 C46 C47 118.9(5) . . ?
O7 C46 C51 122.2(5) . . ?
C47 C46 C51 118.9(5) . . ?
C48 C47 C46 121.0(6) . . ?
C47 C48 C49 120.1(6) . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 Cl4 119.6(5) . . ?
C48 C49 Cl4 119.5(5) . . ?
C49 C50 C51 120.7(6) . . ?
C50 C51 C46 118.3(5) . . ?
C50 C51 C52 118.1(5) . . ?
C46 C51 C52 123.6(5) . . ?
N4 C52 C51 124.6(5) . . ?
N4 C53 C55 116.7(4) . . ?
N4 C53 C54 107.0(4) . . ?
C55 C53 C54 109.7(4) . . ?
O8 C54 C53 109.3(4) . . ?
C60 C55 C56 119.2(6) . . ?
C60 C55 C53 120.4(5) . . ?
C56 C55 C53 120.1(5) . . ?
C57 C56 C55 120.7(6) . . ?
C56 C57 C58 119.0(6) . . ?
C59 C58 C57 120.4(6) . . ?
C60 C59 C58 119.8(6) . . ?
C59 C60 C55 120.8(6) . . ?
O9 C61 C62 119.1(5) . . ?
O9 C61 C66 123.2(5) . . ?
C62 C61 C66 117.8(5) . . ?
C63 C62 C61 121.0(6) . . ?
C62 C63 C64 120.9(6) . . ?
C65 C64 C63 119.9(6) . . ?
C65 C64 Cl5 119.3(5) . . ?
C63 C64 Cl5 120.8(5) . . ?
C64 C65 C66 120.5(6) . . ?
C65 C66 C61 119.8(5) . . ?
C65 C66 C67 117.3(5) . . ?
C61 C66 C67 122.7(5) . . ?
N5 C67 C66 125.7(5) . . ?
N5 C68 C70 113.8(4) . . ?
N5 C68 C69 107.5(4) . . ?
C70 C68 C69 110.1(4) . . ?
O10 C69 C68 108.4(4) . . ?
C71 C70 C75 120.1(6) . . ?
C71 C70 C68 120.3(5) . . ?
C75 C70 C68 119.6(5) . . ?
C70 C71 C72 119.8(7) . . ?
C73 C72 C71 119.7(7) . . ?
C74 C73 C72 120.2(6) . . ?
C73 C74 C75 120.7(7) . . ?
C74 C75 C70 119.4(6) . . ?
O11 C76 C81 124.0(5) . . ?
O11 C76 C77 119.4(5) . . ?
C81 C76 C77 116.6(5) . . ?
C78 C77 C76 122.1(6) . . ?
C77 C78 C79 119.7(6) . . ?
C80 C79 C78 120.5(6) . . ?
C80 C79 Cl6 119.3(6) . . ?
C78 C79 Cl6 120.2(5) . . ?
C79 C80 C81 120.6(6) . . ?
C80 C81 C76 120.5(5) . . ?
C80 C81 C82 117.1(5) . . ?
C76 C81 C82 122.2(5) . . ?
N6 C82 C81 125.7(5) . . ?
N6 C83 C85 113.1(4) . . ?
N6 C83 C84 105.2(4) . . ?
C85 C83 C84 114.9(4) . . ?
O12 C84 C83 108.8(4) . . ?
C86 C85 C90 119.2(5) . . ?
C86 C85 C83 121.8(5) . . ?
C90 C85 C83 119.0(5) . . ?
C85 C86 C87 121.0(6) . . ?
C88 C87 C86 119.5(6) . . ?
C87 C88 C89 120.8(6) . . ?
C88 C89 C90 119.2(6) . . ?
C89 C90 C85 120.3(6) . . ?
O13 C91 N7 123.3(10) . . ?
O14 C94 N8 126.3(8) . . ?
O15 C97 N9 127.1(8) . . ?
O16 C100 N10 129.0(10) . . ?
O10 Fe1 O8 127.48(15) . . ?
O10 Fe1 O2 88.59(15) . . ?
O8 Fe1 O2 137.12(15) . . ?
O10 Fe1 O4 137.75(15) . . ?
O8 Fe1 O4 88.30(14) . . ?
O2 Fe1 O4 73.42(14) . . ?
O10 Fe1 O6 89.59(15) . . ?
O8 Fe1 O6 73.12(14) . . ?
O2 Fe1 O6 86.59(14) . . ?
O4 Fe1 O6 125.89(15) . . ?
O10 Fe1 O12 72.92(15) . . ?
O8 Fe1 O12 87.18(14) . . ?
O2 Fe1 O12 129.84(15) . . ?
O4 Fe1 O12 89.58(15) . . ?
O6 Fe1 O12 137.53(15) . . ?
O3 Fe2 O1 100.93(18) . . ?
O3 Fe2 O2 92.45(16) . . ?
O1 Fe2 O2 160.07(16) . . ?
O3 Fe2 O4 153.48(17) . . ?
O1 Fe2 O4 98.55(16) . . ?
O2 Fe2 O4 74.17(14) . . ?
O3 Fe2 N1 96.38(17) . . ?
O1 Fe2 N1 86.08(16) . . ?
O2 Fe2 N1 77.74(15) . . ?
O4 Fe2 N1 102.76(16) . . ?
O3 Fe2 N2 86.40(17) . . ?
O1 Fe2 N2 85.92(16) . . ?
O2 Fe2 N2 109.81(15) . . ?
O4 Fe2 N2 77.20(16) . . ?
N1 Fe2 N2 171.90(17) . . ?
O7 Fe3 O5 101.70(18) . . ?
O7 Fe3 O8 156.69(16) . . ?
O5 Fe3 O8 94.79(17) . . ?
O7 Fe3 O6 95.57(17) . . ?
O5 Fe3 O6 156.35(16) . . ?
O8 Fe3 O6 74.14(14) . . ?
O7 Fe3 N4 86.45(17) . . ?
O5 Fe3 N4 90.76(17) . . ?
O8 Fe3 N4 76.89(16) . . ?
O6 Fe3 N4 106.45(16) . . ?
O7 Fe3 N3 92.78(17) . . ?
O5 Fe3 N3 86.15(17) . . ?
O8 Fe3 N3 104.76(16) . . ?
O6 Fe3 N3 76.92(16) . . ?
N4 Fe3 N3 176.60(17) . . ?
O9 Fe4 O11 101.34(18) . . ?
O9 Fe4 O10 154.61(16) . . ?
O11 Fe4 O10 96.75(16) . . ?
O9 Fe4 O12 94.68(16) . . ?
O11 Fe4 O12 158.05(16) . . ?
O10 Fe4 O12 73.50(15) . . ?
O9 Fe4 N6 96.95(17) . . ?
O11 Fe4 N6 85.40(16) . . ?
O10 Fe4 N6 102.17(16) . . ?
O12 Fe4 N6 77.79(15) . . ?
O9 Fe4 N5 86.03(17) . . ?
O11 Fe4 N5 89.18(17) . . ?
O10 Fe4 N5 76.49(16) . . ?
O12 Fe4 N5 106.96(16) . . ?
N6 Fe4 N5 174.23(17) . . ?
C7 N1 C8 118.6(4) . . ?
C7 N1 Fe2 127.5(4) . . ?
C8 N1 Fe2 113.6(3) . . ?
C22 N2 C23 119.6(4) . . ?
C22 N2 Fe2 125.7(4) . . ?
C23 N2 Fe2 114.4(3) . . ?
C37 N3 C38 119.2(5) . . ?
C37 N3 Fe3 126.3(4) . . ?
C38 N3 Fe3 114.1(3) . . ?
C52 N4 C53 118.3(4) . . ?
C52 N4 Fe3 126.9(4) . . ?
C53 N4 Fe3 114.3(3) . . ?
C67 N5 C68 118.2(5) . . ?
C67 N5 Fe4 127.5(4) . . ?
C68 N5 Fe4 114.0(3) . . ?
C82 N6 C83 118.2(5) . . ?
C82 N6 Fe4 127.6(4) . . ?
C83 N6 Fe4 113.9(3) . . ?
C91 N7 C93 119.6(11) . . ?
C91 N7 C92 126.1(10) . . ?
C93 N7 C92 113.1(11) . . ?
C94 N8 C96 123.6(7) . . ?
C94 N8 C95 118.2(8) . . ?
C96 N8 C95 118.2(8) . . ?
C97 N9 C99 123.3(6) . . ?
C97 N9 C98 119.9(6) . . ?
C99 N9 C98 116.8(6) . . ?
C100 N10 C101 123.7(9) . . ?
C100 N10 C102 118.3(9) . . ?
C101 N10 C102 117.9(9) . . ?
C1 O1 Fe2 133.7(4) . . ?
C9 O2 Fe2 110.5(3) . . ?
C9 O2 Fe1 130.8(3) . . ?
Fe2 O2 Fe1 106.24(16) . . ?
C16 O3 Fe2 130.4(4) . . ?
C24 O4 Fe2 111.7(3) . . ?
C24 O4 Fe1 130.2(3) . . ?
Fe2 O4 Fe1 105.80(16) . . ?
C31 O5 Fe3 134.5(4) . . ?
C39 O6 Fe3 111.4(3) . . ?
C39 O6 Fe1 130.3(3) . . ?
Fe3 O6 Fe1 105.71(16) . . ?
C46 O7 Fe3 133.6(4) . . ?
C54 O8 Fe3 111.6(3) . . ?
C54 O8 Fe1 131.5(3) . . ?
Fe3 O8 Fe1 107.02(16) . . ?
C61 O9 Fe4 134.1(4) . . ?
C69 O10 Fe4 111.6(3) . . ?
C69 O10 Fe1 129.6(3) . . ?
Fe4 O10 Fe1 107.98(17) . . ?
C76 O11 Fe4 135.0(4) . . ?
C84 O12 Fe4 111.0(3) . . ?
C84 O12 Fe1 128.9(3) . . ?
Fe4 O12 Fe1 105.39(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.182
_database_code_depnum_ccdc_archive 'CCDC 941221'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2S

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe4L6-Cl(S)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H100 Cl6 Fe4 N10 O16'
_chemical_formula_weight         2158.02
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   20.925(4)
_cell_length_b                   21.788(4)
_cell_length_c                   22.222(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10132(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    28517
_cell_measurement_theta_min      0.9731
_cell_measurement_theta_max      26.0179

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.65
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4464
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  Saturn724+CCD
_diffrn_measurement_method       'ω scans at fixedχ=45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            58679
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.99
_reflns_number_total             19848
_reflns_number_gt                18332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0796P)²+6.8441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(18)
_refine_ls_number_reflns         19848
_refine_ls_number_parameters     1251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2019
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0176(3) 1.1576(3) 0.2928(3) 0.0344(15) Uani 1 1 d . . .
C2 C 0.0067(4) 1.2213(3) 0.2974(3) 0.0423(18) Uani 1 1 d . . .
H2 H 0.0334 1.2454 0.3226 0.051 Uiso 1 1 calc R . .
C3 C -0.0423(4) 1.2492(3) 0.2656(3) 0.0427(17) Uani 1 1 d . . .
H3 H -0.0492 1.2921 0.2690 0.051 Uiso 1 1 calc R . .
C4 C -0.0816(3) 1.2133(3) 0.2283(3) 0.0349(15) Uani 1 1 d . . .
C5 C -0.0711(4) 1.1511(3) 0.2216(3) 0.0360(16) Uani 1 1 d . . .
H5 H -0.0977 1.1275 0.1959 0.043 Uiso 1 1 calc R . .
C6 C -0.0202(3) 1.1228(3) 0.2536(3) 0.0320(14) Uani 1 1 d . . .
C7 C -0.0149(3) 1.0566(3) 0.2478(3) 0.0307(14) Uani 1 1 d . . .
H7 H -0.0427 1.0367 0.2203 0.037 Uiso 1 1 calc R . .
C8 C 0.0205(3) 0.9552(3) 0.2711(3) 0.0281(13) Uani 1 1 d . . .
H8 H -0.0176 0.9411 0.2945 0.034 Uiso 1 1 calc R . .
C9 C 0.0803(3) 0.9287(3) 0.3013(3) 0.0305(14) Uani 1 1 d . . .
H9A H 0.0749 0.8841 0.3084 0.037 Uiso 1 1 calc R . .
H9B H 0.1182 0.9349 0.2753 0.037 Uiso 1 1 calc R . .
C10 C 0.0547(4) 0.9498(4) 0.1619(3) 0.050(2) Uani 1 1 d . . .
H10 H 0.0898 0.9761 0.1704 0.060 Uiso 1 1 calc R . .
C11 C 0.0441(5) 0.9278(5) 0.1033(4) 0.063(3) Uani 1 1 d . . .
H11 H 0.0716 0.9405 0.0716 0.076 Uiso 1 1 calc R . .
C12 C -0.0058(6) 0.8880(4) 0.0909(4) 0.065(3) Uani 1 1 d . . .
H12 H -0.0120 0.8729 0.0512 0.078 Uiso 1 1 calc R . .
C13 C -0.0454(6) 0.8708(4) 0.1355(4) 0.061(3) Uani 1 1 d . . .
H13 H -0.0794 0.8432 0.1270 0.074 Uiso 1 1 calc R . .
C14 C -0.0377(4) 0.8924(3) 0.1935(3) 0.0452(18) Uani 1 1 d . . .
H14 H -0.0666 0.8802 0.2242 0.054 Uiso 1 1 calc R . .
C15 C 0.0128(3) 0.9325(3) 0.2071(3) 0.0304(14) Uani 1 1 d . . .
C16 C 0.2182(3) 1.0800(3) 0.2928(3) 0.0319(14) Uani 1 1 d . . .
C17 C 0.2503(3) 1.0858(3) 0.2373(3) 0.0368(16) Uani 1 1 d . . .
H17 H 0.2341 1.0652 0.2029 0.044 Uiso 1 1 calc R . .
C18 C 0.3055(4) 1.1212(4) 0.2323(4) 0.0469(19) Uani 1 1 d . . .
H18 H 0.3265 1.1253 0.1946 0.056 Uiso 1 1 calc R . .
C19 C 0.3296(4) 1.1503(4) 0.2830(3) 0.0415(17) Uani 1 1 d . . .
C20 C 0.2985(3) 1.1458(3) 0.3381(3) 0.0339(15) Uani 1 1 d . . .
H20 H 0.3156 1.1659 0.3725 0.041 Uiso 1 1 calc R . .
C21 C 0.2419(3) 1.1115(3) 0.3432(3) 0.0302(14) Uani 1 1 d . . .
C22 C 0.2084(3) 1.1148(3) 0.4003(3) 0.0317(15) Uani 1 1 d . . .
H22 H 0.2295 1.1350 0.4326 0.038 Uiso 1 1 calc R . .
C23 C 0.1220(3) 1.1030(3) 0.4701(3) 0.0265(13) Uani 1 1 d . . .
H23 H 0.1398 1.0724 0.4991 0.032 Uiso 1 1 calc R . .
C24 C 0.0497(3) 1.0895(3) 0.4618(3) 0.0324(14) Uani 1 1 d . . .
H24A H 0.0301 1.0796 0.5012 0.039 Uiso 1 1 calc R . .
H24B H 0.0279 1.1262 0.4453 0.039 Uiso 1 1 calc R . .
C25 C 0.1329(3) 1.1662(3) 0.4954(3) 0.0301(14) Uani 1 1 d . . .
C26 C 0.1213(4) 1.2183(3) 0.4617(3) 0.0431(18) Uani 1 1 d . . .
H26 H 0.1072 1.2144 0.4213 0.052 Uiso 1 1 calc R . .
C27 C 0.1301(5) 1.2764(4) 0.4865(4) 0.053(2) Uani 1 1 d . . .
H27 H 0.1205 1.3119 0.4633 0.064 Uiso 1 1 calc R . .
C28 C 0.1527(5) 1.2828(4) 0.5443(4) 0.059(2) Uani 1 1 d . . .
H28 H 0.1625 1.3224 0.5597 0.070 Uiso 1 1 calc R . .
C29 C 0.1609(5) 1.2319(4) 0.5793(4) 0.058(2) Uani 1 1 d . . .
H29 H 0.1718 1.2363 0.6206 0.070 Uiso 1 1 calc R . .
C30 C 0.1534(4) 1.1739(3) 0.5550(3) 0.0447(19) Uani 1 1 d . . .
H30 H 0.1621 1.1388 0.5790 0.054 Uiso 1 1 calc R . .
C31 C 0.2055(3) 1.0199(3) 0.6220(3) 0.0348(15) Uani 1 1 d . . .
C32 C 0.2026(4) 1.0532(4) 0.6764(3) 0.0423(17) Uani 1 1 d . . .
H32 H 0.1731 1.0412 0.7066 0.051 Uiso 1 1 calc R . .
C33 C 0.2415(4) 1.1025(4) 0.6863(3) 0.048(2) Uani 1 1 d . . .
H33 H 0.2400 1.1234 0.7238 0.057 Uiso 1 1 calc R . .
C34 C 0.2832(4) 1.1221(4) 0.6420(4) 0.0467(19) Uani 1 1 d . . .
C35 C 0.2883(4) 1.0903(4) 0.5880(4) 0.0472(19) Uani 1 1 d . . .
H35 H 0.3182 1.1031 0.5584 0.057 Uiso 1 1 calc R . .
C36 C 0.2488(3) 1.0387(3) 0.5775(3) 0.0293(14) Uani 1 1 d . . .
C37 C 0.2543(3) 1.0091(3) 0.5182(3) 0.0335(15) Uani 1 1 d . . .
H37 H 0.2854 1.0248 0.4912 0.040 Uiso 1 1 calc R . .
C38 C 0.2276(3) 0.9431(3) 0.4364(3) 0.0297(13) Uani 1 1 d . . .
H38 H 0.2120 0.9766 0.4094 0.036 Uiso 1 1 calc R . .
C39 C 0.1827(3) 0.8873(3) 0.4294(3) 0.0327(14) Uani 1 1 d . . .
H39A H 0.1728 0.8809 0.3862 0.039 Uiso 1 1 calc R . .
H39B H 0.2039 0.8500 0.4449 0.039 Uiso 1 1 calc R . .
C40 C 0.2950(3) 0.9269(3) 0.4185(3) 0.0309(14) Uani 1 1 d . . .
C41 C 0.3384(4) 0.9009(3) 0.4585(3) 0.0373(16) Uani 1 1 d . . .
H41 H 0.3263 0.8939 0.4991 0.045 Uiso 1 1 calc R . .
C42 C 0.3986(3) 0.8855(3) 0.4392(4) 0.0389(16) Uani 1 1 d . . .
H42 H 0.4285 0.8693 0.4672 0.047 Uiso 1 1 calc R . .
C43 C 0.4162(4) 0.8930(4) 0.3809(4) 0.0490(19) Uani 1 1 d . . .
H43 H 0.4576 0.8809 0.3679 0.059 Uiso 1 1 calc R . .
C44 C 0.3740(4) 0.9182(4) 0.3411(4) 0.051(2) Uani 1 1 d . . .
H44 H 0.3864 0.9235 0.3003 0.061 Uiso 1 1 calc R . .
C45 C 0.3135(4) 0.9359(3) 0.3589(3) 0.0375(16) Uani 1 1 d . . .
H45 H 0.2848 0.9541 0.3309 0.045 Uiso 1 1 calc R . .
C46 C 0.1807(3) 0.7919(3) 0.5816(3) 0.0345(15) Uani 1 1 d . . .
C47 C 0.2255(4) 0.7447(4) 0.5730(3) 0.0406(17) Uani 1 1 d . . .
H47 H 0.2650 0.7543 0.5542 0.049 Uiso 1 1 calc R . .
C48 C 0.2144(4) 0.6855(4) 0.5906(4) 0.051(2) Uani 1 1 d . . .
H48 H 0.2455 0.6545 0.5835 0.061 Uiso 1 1 calc R . .
C49 C 0.1569(4) 0.6714(4) 0.6190(4) 0.050(2) Uani 1 1 d . . .
C50 C 0.1115(4) 0.7162(3) 0.6298(4) 0.0461(19) Uani 1 1 d . . .
H50 H 0.0729 0.7058 0.6499 0.055 Uiso 1 1 calc R . .
C51 C 0.1223(3) 0.7773(3) 0.6111(3) 0.0325(15) Uani 1 1 d . . .
C52 C 0.0705(3) 0.8203(3) 0.6202(3) 0.0293(14) Uani 1 1 d . . .
H52 H 0.0343 0.8065 0.6420 0.035 Uiso 1 1 calc R . .
C53 C 0.0119(3) 0.9137(3) 0.6063(3) 0.0281(13) Uani 1 1 d . . .
H53 H -0.0227 0.8925 0.5833 0.034 Uiso 1 1 calc R . .
C54 C 0.0241(3) 0.9757(3) 0.5758(3) 0.0292(14) Uani 1 1 d . . .
H54A H -0.0170 0.9938 0.5625 0.035 Uiso 1 1 calc R . .
H54B H 0.0442 1.0043 0.6047 0.035 Uiso 1 1 calc R . .
C55 C -0.0126(3) 0.9237(3) 0.6705(3) 0.0334(15) Uani 1 1 d . . .
C56 C 0.0281(4) 0.9471(4) 0.7141(3) 0.0434(17) Uani 1 1 d . . .
H56 H 0.0720 0.9533 0.7050 0.052 Uiso 1 1 calc R . .
C57 C 0.0053(4) 0.9612(5) 0.7703(3) 0.057(2) Uani 1 1 d . . .
H57 H 0.0334 0.9767 0.8002 0.068 Uiso 1 1 calc R . .
C58 C -0.0597(4) 0.9528(5) 0.7833(3) 0.058(2) Uani 1 1 d . . .
H58 H -0.0763 0.9642 0.8215 0.070 Uiso 1 1 calc R . .
C59 C -0.0994(4) 0.9279(5) 0.7401(4) 0.060(3) Uani 1 1 d . . .
H59 H -0.1429 0.9198 0.7495 0.072 Uiso 1 1 calc R . .
C60 C -0.0765(4) 0.9147(4) 0.6835(3) 0.0461(18) Uani 1 1 d . . .
H60 H -0.1045 0.8995 0.6534 0.055 Uiso 1 1 calc R . .
C61 C -0.1610(4) 0.8388(3) 0.5435(3) 0.0376(16) Uani 1 1 d . . .
C62 C -0.2137(3) 0.8548(3) 0.5791(3) 0.0389(17) Uani 1 1 d . . .
H62 H -0.2444 0.8829 0.5638 0.047 Uiso 1 1 calc R . .
C63 C -0.2221(4) 0.8305(4) 0.6362(4) 0.0476(19) Uani 1 1 d . . .
H63 H -0.2573 0.8433 0.6601 0.057 Uiso 1 1 calc R . .
C64 C -0.1794(4) 0.7875(3) 0.6584(4) 0.0420(17) Uani 1 1 d . . .
C65 C -0.1286(4) 0.7695(3) 0.6238(3) 0.0396(17) Uani 1 1 d . . .
H65 H -0.1001 0.7392 0.6389 0.048 Uiso 1 1 calc R . .
C66 C -0.1174(3) 0.7946(3) 0.5666(3) 0.0347(15) Uani 1 1 d . . .
C67 C -0.0607(3) 0.7751(3) 0.5345(3) 0.0273(13) Uani 1 1 d . . .
H67 H -0.0356 0.7435 0.5520 0.033 Uiso 1 1 calc R . .
C68 C 0.0202(3) 0.7753(3) 0.4600(3) 0.0300(14) Uani 1 1 d . . .
H68 H 0.0547 0.7872 0.4889 0.036 Uiso 1 1 calc R . .
C69 C 0.0320(3) 0.8096(3) 0.4003(3) 0.0306(14) Uani 1 1 d . . .
H69A H 0.0784 0.8118 0.3919 0.037 Uiso 1 1 calc R . .
H69B H 0.0111 0.7875 0.3667 0.037 Uiso 1 1 calc R . .
C70 C 0.0236(3) 0.7064(3) 0.4506(3) 0.0323(15) Uani 1 1 d . . .
C71 C 0.0729(4) 0.6717(4) 0.4743(4) 0.049(2) Uani 1 1 d . . .
H71 H 0.1055 0.6910 0.4973 0.059 Uiso 1 1 calc R . .
C72 C 0.0752(5) 0.6082(4) 0.4647(5) 0.062(2) Uani 1 1 d . . .
H72 H 0.1092 0.5845 0.4809 0.074 Uiso 1 1 calc R . .
C73 C 0.0279(5) 0.5807(3) 0.4319(4) 0.053(2) Uani 1 1 d . . .
H73 H 0.0295 0.5376 0.4255 0.064 Uiso 1 1 calc R . .
C74 C -0.0226(5) 0.6140(3) 0.4075(4) 0.049(2) Uani 1 1 d . . .
H74 H -0.0544 0.5941 0.3840 0.058 Uiso 1 1 calc R . .
C75 C -0.0257(4) 0.6773(3) 0.4181(3) 0.0420(18) Uani 1 1 d . . .
H75 H -0.0608 0.7006 0.4035 0.050 Uiso 1 1 calc R . .
C76 C -0.1455(4) 0.8076(3) 0.3242(3) 0.0329(15) Uani 1 1 d . . .
C77 C -0.1539(4) 0.7518(3) 0.2918(4) 0.048(2) Uani 1 1 d . . .
H77 H -0.1364 0.7149 0.3076 0.057 Uiso 1 1 calc R . .
C78 C -0.1861(5) 0.7499(4) 0.2388(4) 0.052(2) Uani 1 1 d . . .
H78 H -0.1919 0.7119 0.2187 0.063 Uiso 1 1 calc R . .
C79 C -0.2109(5) 0.8035(4) 0.2137(4) 0.055(2) Uani 1 1 d . . .
C80 C -0.2031(4) 0.8590(3) 0.2428(3) 0.046(2) Uani 1 1 d . . .
H80 H -0.2202 0.8955 0.2259 0.055 Uiso 1 1 calc R . .
C81 C -0.1697(3) 0.8611(3) 0.2972(3) 0.0341(15) Uani 1 1 d . . .
C82 C -0.1593(4) 0.9210(3) 0.3231(3) 0.0359(15) Uani 1 1 d . . .
H82 H -0.1767 0.9551 0.3021 0.043 Uiso 1 1 calc R . .
C83 C -0.1164(3) 0.9990(3) 0.3877(3) 0.0263(13) Uani 1 1 d . . .
H83 H -0.0798 1.0134 0.3625 0.032 Uiso 1 1 calc R . .
C84 C -0.0937(3) 0.9978(3) 0.4537(3) 0.0289(13) Uani 1 1 d . . .
H84A H -0.0734 1.0375 0.4641 0.035 Uiso 1 1 calc R . .
H84B H -0.1307 0.9915 0.4808 0.035 Uiso 1 1 calc R . .
C85 C -0.1722(3) 1.0403(3) 0.3754(3) 0.0303(14) Uani 1 1 d . . .
C86 C -0.2325(3) 1.0273(3) 0.3966(3) 0.0345(15) Uani 1 1 d . . .
H86 H -0.2391 0.9914 0.4201 0.041 Uiso 1 1 calc R . .
C87 C -0.2842(4) 1.0660(4) 0.3840(4) 0.0439(18) Uani 1 1 d . . .
H87 H -0.3254 1.0573 0.3998 0.053 Uiso 1 1 calc R . .
C88 C -0.2748(4) 1.1165(4) 0.3488(3) 0.0458(19) Uani 1 1 d . . .
H88 H -0.3101 1.1421 0.3393 0.055 Uiso 1 1 calc R . .
C89 C -0.2147(4) 1.1311(4) 0.3264(3) 0.0471(19) Uani 1 1 d . . .
H89 H -0.2086 1.1666 0.3022 0.056 Uiso 1 1 calc R . .
C90 C -0.1637(4) 1.0927(3) 0.3402(3) 0.0419(17) Uani 1 1 d . . .
H90 H -0.1222 1.1023 0.3255 0.050 Uiso 1 1 calc R . .
C91 C 0.4783(6) 0.7963(7) 0.2243(6) 0.089(4) Uani 1 1 d . . .
H91 H 0.4482 0.7687 0.2071 0.106 Uiso 1 1 calc R . .
C92 C 0.5678(11) 0.8733(7) 0.2071(8) 0.166(9) Uani 1 1 d . . .
H92A H 0.5833 0.8620 0.2472 0.249 Uiso 1 1 calc R . .
H92B H 0.5520 0.9156 0.2077 0.249 Uiso 1 1 calc R . .
H92C H 0.6028 0.8698 0.1780 0.249 Uiso 1 1 calc R . .
C93 C 0.5168(8) 0.8161(8) 0.1246(5) 0.117(6) Uani 1 1 d . . .
H93A H 0.4812 0.7895 0.1128 0.175 Uiso 1 1 calc R . .
H93B H 0.5573 0.7954 0.1161 0.175 Uiso 1 1 calc R . .
H93C H 0.5147 0.8546 0.1019 0.175 Uiso 1 1 calc R . .
C94 C 0.3235(5) 0.2321(4) 0.4865(4) 0.054(2) Uani 1 1 d . . .
H94 H 0.2820 0.2406 0.4712 0.064 Uiso 1 1 calc R . .
C95 C 0.3253(8) 0.3395(5) 0.5082(5) 0.094(4) Uani 1 1 d . . .
H95A H 0.2867 0.3374 0.4832 0.141 Uiso 1 1 calc R . .
H95B H 0.3551 0.3694 0.4909 0.141 Uiso 1 1 calc R . .
H95C H 0.3136 0.3522 0.5490 0.141 Uiso 1 1 calc R . .
C96 C 0.4170(6) 0.2721(6) 0.5355(6) 0.088(4) Uani 1 1 d . . .
H96A H 0.4315 0.2296 0.5311 0.132 Uiso 1 1 calc R . .
H96B H 0.4153 0.2828 0.5783 0.132 Uiso 1 1 calc R . .
H96C H 0.4468 0.2996 0.5147 0.132 Uiso 1 1 calc R . .
C97 C 0.5239(4) 0.0372(4) 0.4505(4) 0.051(2) Uani 1 1 d . . .
H97 H 0.5103 -0.0033 0.4599 0.061 Uiso 1 1 calc R . .
C98 C 0.4964(6) 0.1386(4) 0.4137(4) 0.067(3) Uani 1 1 d . . .
H98A H 0.4881 0.1453 0.3708 0.100 Uiso 1 1 calc R . .
H98B H 0.5417 0.1460 0.4222 0.100 Uiso 1 1 calc R . .
H98C H 0.4703 0.1669 0.4376 0.100 Uiso 1 1 calc R . .
C99 C 0.4131(4) 0.0573(4) 0.4236(4) 0.056(2) Uani 1 1 d . . .
H99A H 0.4080 0.0142 0.4352 0.085 Uiso 1 1 calc R . .
H99B H 0.3996 0.0627 0.3817 0.085 Uiso 1 1 calc R . .
H99C H 0.3868 0.0832 0.4498 0.085 Uiso 1 1 calc R . .
C100 C 0.6678(7) 0.0017(5) 0.6473(5) 0.083(3) Uani 1 1 d . . .
H100 H 0.6276 0.0070 0.6280 0.099 Uiso 1 1 calc R . .
C101 C 0.7809(6) 0.0177(6) 0.6359(8) 0.110(5) Uani 1 1 d . . .
H10A H 0.7861 -0.0126 0.6682 0.165 Uiso 1 1 calc R . .
H10B H 0.7910 0.0587 0.6514 0.165 Uiso 1 1 calc R . .
H10C H 0.8098 0.0077 0.6027 0.165 Uiso 1 1 calc R . .
C102 C 0.7083(8) 0.0400(7) 0.5555(6) 0.114(5) Uani 1 1 d . . .
H10D H 0.7204 0.0834 0.5543 0.171 Uiso 1 1 calc R . .
H10E H 0.6633 0.0358 0.5439 0.171 Uiso 1 1 calc R . .
H10F H 0.7350 0.0168 0.5273 0.171 Uiso 1 1 calc R . .
Cl1 Cl -0.14612(9) 1.24719(9) 0.19169(9) 0.0463(4) Uani 1 1 d . . .
Cl2 Cl 0.39795(11) 1.19574(12) 0.27718(10) 0.0624(6) Uani 1 1 d . . .
Cl3 Cl 0.32991(13) 1.18702(11) 0.65310(12) 0.0697(7) Uani 1 1 d . . .
Cl4 Cl 0.14203(15) 0.59567(10) 0.64082(16) 0.0858(9) Uani 1 1 d . . .
Cl5 Cl -0.18911(11) 0.75744(11) 0.73025(9) 0.0565(5) Uani 1 1 d . . .
Cl6 Cl -0.2520(2) 0.80230(11) 0.14503(11) 0.0950(12) Uani 1 1 d . . .
Fe1 Fe 0.04574(4) 0.94705(4) 0.43835(4) 0.02497(19) Uani 1 1 d . . .
Fe2 Fe 0.09138(5) 1.05151(4) 0.34445(4) 0.0286(2) Uani 1 1 d . . .
Fe3 Fe 0.14377(4) 0.91948(4) 0.54788(4) 0.0280(2) Uani 1 1 d . . .
Fe4 Fe -0.08550(4) 0.86828(4) 0.43175(4) 0.0282(2) Uani 1 1 d . . .
N1 N 0.0250(3) 1.0228(2) 0.2776(2) 0.0278(11) Uani 1 1 d . . .
N2 N 0.1533(3) 1.0930(2) 0.4108(2) 0.0291(12) Uani 1 1 d . . .
N3 N 0.2205(3) 0.9640(2) 0.5001(2) 0.0286(12) Uani 1 1 d . . .
N4 N 0.0701(3) 0.8767(3) 0.6005(2) 0.0294(12) Uani 1 1 d . . .
N5 N -0.0420(3) 0.7973(2) 0.4844(2) 0.0270(11) Uani 1 1 d . . .
N6 N -0.1289(3) 0.9325(2) 0.3719(2) 0.0287(12) Uani 1 1 d . . .
N7 N 0.5125(6) 0.8292(5) 0.1885(5) 0.095(3) Uani 1 1 d . . .
N8 N 0.3560(4) 0.2783(3) 0.5103(3) 0.056(2) Uani 1 1 d . . .
N9 N 0.4801(3) 0.0749(3) 0.4297(3) 0.0477(16) Uani 1 1 d . . .
N10 N 0.7171(4) 0.0167(3) 0.6151(3) 0.0559(19) Uani 1 1 d . . .
O1 O 0.0636(3) 1.1346(2) 0.3266(2) 0.0393(12) Uani 1 1 d . . .
O2 O 0.0883(2) 0.96032(19) 0.35710(18) 0.0283(9) Uani 1 1 d . . .
O3 O 0.1666(2) 1.0453(2) 0.2942(2) 0.0377(11) Uani 1 1 d . . .
O4 O 0.0423(2) 1.03906(19) 0.42168(19) 0.0305(10) Uani 1 1 d . . .
O5 O 0.1666(2) 0.9728(2) 0.6150(2) 0.0356(11) Uani 1 1 d . . .
O6 O 0.1253(2) 0.8979(2) 0.46169(18) 0.0277(9) Uani 1 1 d . . .
O7 O 0.1948(2) 0.8484(2) 0.5645(2) 0.0370(11) Uani 1 1 d . . .
O8 O 0.0649(2) 0.9673(2) 0.52526(18) 0.0285(10) Uani 1 1 d . . .
O9 O -0.1540(2) 0.8659(2) 0.4905(2) 0.0362(11) Uani 1 1 d . . .
O10 O 0.0061(2) 0.8703(2) 0.4056(2) 0.0301(10) Uani 1 1 d . . .
O11 O -0.1138(2) 0.8062(2) 0.3748(2) 0.0388(11) Uani 1 1 d . . .
O12 O -0.0490(2) 0.9493(2) 0.46106(19) 0.0286(9) Uani 1 1 d . . .
O13 O 0.4825(4) 0.7986(4) 0.2837(4) 0.093(3) Uani 1 1 d . . .
O14 O 0.3426(4) 0.1797(3) 0.4828(3) 0.0641(18) Uani 1 1 d . . .
O15 O 0.5804(3) 0.0489(4) 0.4589(3) 0.0731(19) Uani 1 1 d . . .
O16 O 0.6652(5) -0.0176(4) 0.6969(3) 0.093(3) Uani 1 1 d . . .


_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 O1 1.321(9) . ?
C1 C6 1.401(10) . ?
C1 C2 1.408(10) . ?
C2 C3 1.385(11) . ?
C3 C4 1.406(11) . ?
C4 C5 1.381(10) . ?
C4 Cl1 1.741(7) . ?
C5 C6 1.422(10) . ?
C6 C7 1.451(9) . ?
C7 N1 1.295(8) . ?
C8 N1 1.482(7) . ?
C8 C15 1.513(9) . ?
C8 C9 1.534(9) . ?
C9 O2 1.429(7) . ?
C10 C15 1.385(11) . ?
C10 C11 1.407(12) . ?
C11 C12 1.385(15) . ?
C12 C13 1.346(15) . ?
C13 C14 1.381(11) . ?
C14 C15 1.404(11) . ?
C16 O3 1.319(8) . ?
C16 C21 1.404(9) . ?
C16 C17 1.410(9) . ?
C17 C18 1.394(11) . ?
C18 C19 1.387(11) . ?
C19 C20 1.391(10) . ?
C19 Cl2 1.744(8) . ?
C20 C21 1.406(10) . ?
C21 C22 1.452(9) . ?
C22 N2 1.269(9) . ?
C23 N2 1.487(8) . ?
C23 C25 1.506(9) . ?
C23 C24 1.552(9) . ?
C24 O4 1.424(7) . ?
C25 C26 1.380(9) . ?
C25 C30 1.403(10) . ?
C26 C27 1.394(11) . ?
C27 C28 1.376(12) . ?
C28 C29 1.368(12) . ?
C29 C30 1.383(10) . ?
C31 O5 1.319(8) . ?
C31 C36 1.404(9) . ?
C31 C32 1.411(10) . ?
C32 C33 1.366(11) . ?
C33 C34 1.383(12) . ?
C34 C35 1.388(11) . ?
C34 Cl3 1.737(8) . ?
C35 C36 1.416(10) . ?
C36 C37 1.471(9) . ?
C37 N3 1.274(9) . ?
C38 N3 1.495(8) . ?
C38 C40 1.509(9) . ?
C38 C39 1.543(9) . ?
C39 O6 1.417(8) . ?
C40 C41 1.391(10) . ?
C40 C45 1.393(10) . ?
C41 C42 1.372(10) . ?
C42 C43 1.357(11) . ?
C43 C44 1.365(12) . ?
C44 C45 1.382(11) . ?
C46 O7 1.322(8) . ?
C46 C47 1.405(10) . ?
C46 C51 1.422(10) . ?
C47 C48 1.368(11) . ?
C48 C49 1.393(13) . ?
C49 C50 1.383(11) . ?
C49 Cl4 1.748(8) . ?
C50 C51 1.413(10) . ?
C51 C52 1.447(9) . ?
C52 N4 1.305(9) . ?
C53 N4 1.467(8) . ?
C53 C55 1.530(9) . ?
C53 C54 1.533(9) . ?
C54 O8 1.423(8) . ?
C55 C60 1.383(10) . ?
C55 C56 1.386(10) . ?
C56 C57 1.372(11) . ?
C57 C58 1.402(13) . ?
C58 C59 1.382(13) . ?
C59 C60 1.376(11) . ?
C61 O9 1.325(8) . ?
C61 C62 1.403(10) . ?
C61 C66 1.421(10) . ?
C62 C63 1.385(10) . ?
C63 C64 1.387(11) . ?
C64 C65 1.369(11) . ?
C64 Cl5 1.737(8) . ?
C65 C66 1.404(10) . ?
C66 C67 1.449(9) . ?
C67 N5 1.274(8) . ?
C68 N5 1.491(8) . ?
C68 C70 1.518(8) . ?
C68 C69 1.543(9) . ?
C69 O10 1.434(8) . ?
C70 C71 1.384(10) . ?
C70 C75 1.409(11) . ?
C71 C72 1.399(12) . ?
C72 C73 1.369(14) . ?
C73 C74 1.391(13) . ?
C74 C75 1.402(10) . ?
C76 O11 1.306(8) . ?
C76 C81 1.406(10) . ?
C76 C77 1.425(9) . ?
C77 C78 1.357(11) . ?
C78 C79 1.392(12) . ?
C79 C80 1.381(11) . ?
C79 Cl6 1.753(8) . ?
C80 C81 1.396(10) . ?
C81 C82 1.443(9) . ?
C82 N6 1.282(9) . ?
C83 C85 1.502(9) . ?
C83 N6 1.512(8) . ?
C83 C84 1.540(8) . ?
C84 O12 1.421(8) . ?
C85 C86 1.376(9) . ?
C85 C90 1.393(10) . ?
C86 C87 1.402(10) . ?
C87 C88 1.363(12) . ?
C88 C89 1.390(12) . ?
C89 C90 1.392(11) . ?
C91 N7 1.289(16) . ?
C91 O13 1.323(15) . ?
C92 N7 1.559(19) . ?
C93 N7 1.451(15) . ?
C94 O14 1.212(10) . ?
C94 N8 1.326(11) . ?
C95 N8 1.481(13) . ?
C96 N8 1.400(14) . ?
C97 O15 1.224(10) . ?
C97 N9 1.316(11) . ?
C98 N9 1.473(11) . ?
C99 N9 1.459(10) . ?
C100 O16 1.180(13) . ?
C100 N10 1.298(14) . ?
C101 N10 1.413(15) . ?
C102 N10 1.431(15) . ?
Fe1 O10 2.003(4) . ?
Fe1 O8 2.021(4) . ?
Fe1 O2 2.034(4) . ?
Fe1 O4 2.040(4) . ?
Fe1 O12 2.046(4) . ?
Fe1 O6 2.047(4) . ?
Fe2 O3 1.934(5) . ?
Fe2 O1 1.941(5) . ?
Fe2 O2 2.008(4) . ?
Fe2 O4 2.018(4) . ?
Fe2 N1 2.128(5) . ?
Fe2 N2 2.160(5) . ?
Fe3 O7 1.917(5) . ?
Fe3 O5 1.949(4) . ?
Fe3 O6 2.010(4) . ?
Fe3 O8 2.015(5) . ?
Fe3 N4 2.147(6) . ?
Fe3 N3 2.155(6) . ?
Fe4 O9 1.940(5) . ?
Fe4 O11 1.945(5) . ?
Fe4 O10 2.004(5) . ?
Fe4 O12 2.032(4) . ?
Fe4 N6 2.134(5) . ?
Fe4 N5 2.142(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.0(6) . . ?
O1 C1 C2 116.8(6) . . ?
C6 C1 C2 119.2(7) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C3 C4 119.3(6) . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 Cl1 119.3(6) . . ?
C3 C4 Cl1 119.6(5) . . ?
C4 C5 C6 119.5(7) . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 C7 123.4(6) . . ?
C5 C6 C7 116.4(6) . . ?
N1 C7 C6 124.7(6) . . ?
N1 C8 C15 115.1(5) . . ?
N1 C8 C9 106.2(5) . . ?
C15 C8 C9 112.0(5) . . ?
O2 C9 C8 107.1(5) . . ?
C15 C10 C11 118.6(9) . . ?
C12 C11 C10 121.1(9) . . ?
C13 C12 C11 119.4(8) . . ?
C12 C13 C14 121.4(9) . . ?
C13 C14 C15 120.1(8) . . ?
C10 C15 C14 119.3(7) . . ?
C10 C15 C8 121.6(6) . . ?
C14 C15 C8 119.1(6) . . ?
O3 C16 C21 123.4(6) . . ?
O3 C16 C17 117.5(6) . . ?
C21 C16 C17 119.1(6) . . ?
C18 C17 C16 121.0(7) . . ?
C19 C18 C17 119.3(7) . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 Cl2 119.8(6) . . ?
C20 C19 Cl2 119.2(6) . . ?
C19 C20 C21 120.2(7) . . ?
C16 C21 C20 119.6(6) . . ?
C16 C21 C22 123.5(6) . . ?
C20 C21 C22 116.8(6) . . ?
N2 C22 C21 125.5(6) . . ?
N2 C23 C25 113.5(5) . . ?
N2 C23 C24 107.2(5) . . ?
C25 C23 C24 111.4(5) . . ?
O4 C24 C23 109.0(5) . . ?
C26 C25 C30 118.0(6) . . ?
C26 C25 C23 121.5(6) . . ?
C30 C25 C23 120.5(6) . . ?
C25 C26 C27 120.6(7) . . ?
C28 C27 C26 120.4(7) . . ?
C29 C28 C27 119.5(7) . . ?
C28 C29 C30 120.4(7) . . ?
C29 C30 C25 120.8(7) . . ?
O5 C31 C36 122.8(6) . . ?
O5 C31 C32 118.4(6) . . ?
C36 C31 C32 118.8(6) . . ?
C33 C32 C31 121.2(7) . . ?
C32 C33 C34 120.2(7) . . ?
C33 C34 C35 120.7(7) . . ?
C33 C34 Cl3 120.3(6) . . ?
C35 C34 Cl3 119.1(7) . . ?
C34 C35 C36 119.6(8) . . ?
C31 C36 C35 119.5(6) . . ?
C31 C36 C37 123.6(6) . . ?
C35 C36 C37 116.9(6) . . ?
N3 C37 C36 125.2(6) . . ?
N3 C38 C40 114.5(5) . . ?
N3 C38 C39 106.1(5) . . ?
C40 C38 C39 111.1(5) . . ?
O6 C39 C38 109.7(5) . . ?
C41 C40 C45 118.9(7) . . ?
C41 C40 C38 122.4(6) . . ?
C45 C40 C38 118.6(6) . . ?
C42 C41 C40 120.0(7) . . ?
C43 C42 C41 121.2(7) . . ?
C42 C43 C44 119.5(7) . . ?
C43 C44 C45 121.3(7) . . ?
C44 C45 C40 119.2(7) . . ?
O7 C46 C47 119.5(7) . . ?
O7 C46 C51 122.3(6) . . ?
C47 C46 C51 118.1(6) . . ?
C48 C47 C46 122.6(8) . . ?
C47 C48 C49 119.0(7) . . ?
C50 C49 C48 121.1(7) . . ?
C50 C49 Cl4 119.7(7) . . ?
C48 C49 Cl4 119.2(6) . . ?
C49 C50 C51 120.2(8) . . ?
C50 C51 C46 119.0(7) . . ?
C50 C51 C52 116.7(7) . . ?
C46 C51 C52 124.2(6) . . ?
N4 C52 C51 124.7(6) . . ?
N4 C53 C55 116.0(5) . . ?
N4 C53 C54 107.9(5) . . ?
C55 C53 C54 110.1(5) . . ?
O8 C54 C53 109.6(5) . . ?
C60 C55 C56 120.0(7) . . ?
C60 C55 C53 119.9(6) . . ?
C56 C55 C53 119.9(6) . . ?
C57 C56 C55 120.3(8) . . ?
C56 C57 C58 119.8(8) . . ?
C59 C58 C57 119.4(7) . . ?
C60 C59 C58 120.5(8) . . ?
C59 C60 C55 119.9(8) . . ?
O9 C61 C62 118.5(6) . . ?
O9 C61 C66 123.6(6) . . ?
C62 C61 C66 118.0(6) . . ?
C63 C62 C61 121.4(7) . . ?
C62 C63 C64 120.2(7) . . ?
C65 C64 C63 119.6(7) . . ?
C65 C64 Cl5 120.0(6) . . ?
C63 C64 Cl5 120.4(6) . . ?
C64 C65 C66 121.8(7) . . ?
C65 C66 C61 119.0(6) . . ?
C65 C66 C67 117.9(6) . . ?
C61 C66 C67 123.1(6) . . ?
N5 C67 C66 124.7(6) . . ?
N5 C68 C70 114.2(5) . . ?
N5 C68 C69 107.3(5) . . ?
C70 C68 C69 110.7(5) . . ?
O10 C69 C68 108.4(5) . . ?
C71 C70 C75 119.7(7) . . ?
C71 C70 C68 121.6(7) . . ?
C75 C70 C68 118.7(6) . . ?
C70 C71 C72 120.5(9) . . ?
C73 C72 C71 119.3(9) . . ?
C72 C73 C74 121.9(7) . . ?
C73 C74 C75 118.8(8) . . ?
C74 C75 C70 119.7(8) . . ?
O11 C76 C81 124.8(6) . . ?
O11 C76 C77 118.6(6) . . ?
C81 C76 C77 116.5(6) . . ?
C78 C77 C76 121.7(8) . . ?
C77 C78 C79 120.5(7) . . ?
C80 C79 C78 120.2(7) . . ?
C80 C79 Cl6 118.5(7) . . ?
C78 C79 Cl6 121.3(6) . . ?
C79 C80 C81 119.4(7) . . ?
C80 C81 C76 121.6(6) . . ?
C80 C81 C82 116.8(6) . . ?
C76 C81 C82 121.6(6) . . ?
N6 C82 C81 126.2(7) . . ?
C85 C83 N6 113.4(5) . . ?
C85 C83 C84 115.1(5) . . ?
N6 C83 C84 105.0(5) . . ?
O12 C84 C83 109.0(5) . . ?
C86 C85 C90 118.6(7) . . ?
C86 C85 C83 121.7(6) . . ?
C90 C85 C83 119.6(6) . . ?
C85 C86 C87 121.0(7) . . ?
C88 C87 C86 119.3(7) . . ?
C87 C88 C89 121.4(7) . . ?
C88 C89 C90 118.5(7) . . ?
C89 C90 C85 121.2(7) . . ?
N7 C91 O13 123.9(13) . . ?
O14 C94 N8 124.9(10) . . ?
O15 C97 N9 126.5(9) . . ?
O16 C100 N10 129.9(14) . . ?
O10 Fe1 O8 127.68(18) . . ?
O10 Fe1 O2 88.71(17) . . ?
O8 Fe1 O2 136.91(18) . . ?
O10 Fe1 O4 137.72(19) . . ?
O8 Fe1 O4 88.06(18) . . ?
O2 Fe1 O4 73.41(17) . . ?
O10 Fe1 O12 73.07(18) . . ?
O8 Fe1 O12 87.21(17) . . ?
O2 Fe1 O12 129.78(18) . . ?
O4 Fe1 O12 89.26(18) . . ?
O10 Fe1 O6 89.53(18) . . ?
O8 Fe1 O6 73.18(17) . . ?
O2 Fe1 O6 86.73(18) . . ?
O4 Fe1 O6 126.08(19) . . ?
O12 Fe1 O6 137.58(18) . . ?
O3 Fe2 O1 101.0(2) . . ?
O3 Fe2 O2 92.2(2) . . ?
O1 Fe2 O2 160.3(2) . . ?
O3 Fe2 O4 153.5(2) . . ?
O1 Fe2 O4 98.4(2) . . ?
O2 Fe2 O4 74.42(17) . . ?
O3 Fe2 N1 96.2(2) . . ?
O1 Fe2 N1 86.4(2) . . ?
O2 Fe2 N1 77.62(18) . . ?
O4 Fe2 N1 102.8(2) . . ?
O3 Fe2 N2 86.3(2) . . ?
O1 Fe2 N2 85.9(2) . . ?
O2 Fe2 N2 109.75(19) . . ?
O4 Fe2 N2 77.3(2) . . ?
N1 Fe2 N2 172.2(2) . . ?
O7 Fe3 O5 101.4(2) . . ?
O7 Fe3 O6 95.8(2) . . ?
O5 Fe3 O6 156.28(19) . . ?
O7 Fe3 O8 157.2(2) . . ?
O5 Fe3 O8 94.8(2) . . ?
O6 Fe3 O8 74.10(17) . . ?
O7 Fe3 N4 86.9(2) . . ?
O5 Fe3 N4 91.0(2) . . ?
O6 Fe3 N4 106.19(19) . . ?
O8 Fe3 N4 76.82(19) . . ?
O7 Fe3 N3 92.5(2) . . ?
O5 Fe3 N3 85.7(2) . . ?
O6 Fe3 N3 77.27(19) . . ?
O8 Fe3 N3 104.73(18) . . ?
N4 Fe3 N3 176.5(2) . . ?
O9 Fe4 O11 101.2(2) . . ?
O9 Fe4 O10 154.51(19) . . ?
O11 Fe4 O10 96.8(2) . . ?
O9 Fe4 O12 94.88(19) . . ?
O11 Fe4 O12 158.11(19) . . ?
O10 Fe4 O12 73.37(17) . . ?
O9 Fe4 N6 97.0(2) . . ?
O11 Fe4 N6 85.5(2) . . ?
O10 Fe4 N6 102.3(2) . . ?
O12 Fe4 N6 77.87(18) . . ?
O9 Fe4 N5 85.8(2) . . ?
O11 Fe4 N5 89.0(2) . . ?
O10 Fe4 N5 76.6(2) . . ?
O12 Fe4 N5 106.98(19) . . ?
N6 Fe4 N5 174.2(2) . . ?
C7 N1 C8 118.3(5) . . ?
C7 N1 Fe2 127.6(4) . . ?
C8 N1 Fe2 113.7(4) . . ?
C22 N2 C23 120.5(5) . . ?
C22 N2 Fe2 125.2(4) . . ?
C23 N2 Fe2 113.7(4) . . ?
C37 N3 C38 118.6(6) . . ?
C37 N3 Fe3 127.2(5) . . ?
C38 N3 Fe3 113.7(4) . . ?
C52 N4 C53 119.6(6) . . ?
C52 N4 Fe3 125.9(5) . . ?
C53 N4 Fe3 113.9(4) . . ?
C67 N5 C68 117.6(5) . . ?
C67 N5 Fe4 128.4(5) . . ?
C68 N5 Fe4 113.9(4) . . ?
C82 N6 C83 118.1(5) . . ?
C82 N6 Fe4 127.5(5) . . ?
C83 N6 Fe4 114.1(4) . . ?
C91 N7 C93 122.0(13) . . ?
C91 N7 C92 126.2(12) . . ?
C93 N7 C92 109.5(14) . . ?
C94 N8 C96 123.6(9) . . ?
C94 N8 C95 116.7(9) . . ?
C96 N8 C95 119.7(9) . . ?
C97 N9 C99 122.5(7) . . ?
C97 N9 C98 120.8(8) . . ?
C99 N9 C98 116.7(8) . . ?
C100 N10 C101 125.0(11) . . ?
C100 N10 C102 119.9(11) . . ?
C101 N10 C102 114.8(11) . . ?
C1 O1 Fe2 133.6(4) . . ?
C9 O2 Fe2 111.1(3) . . ?
C9 O2 Fe1 130.6(4) . . ?
Fe2 O2 Fe1 106.20(19) . . ?
C16 O3 Fe2 129.8(4) . . ?
C24 O4 Fe2 111.9(4) . . ?
C24 O4 Fe1 129.9(4) . . ?
Fe2 O4 Fe1 105.6(2) . . ?
C31 O5 Fe3 134.9(4) . . ?
C39 O6 Fe3 111.0(4) . . ?
C39 O6 Fe1 130.2(4) . . ?
Fe3 O6 Fe1 105.97(19) . . ?
C46 O7 Fe3 133.0(4) . . ?
C54 O8 Fe3 111.2(4) . . ?
C54 O8 Fe1 131.5(4) . . ?
Fe3 O8 Fe1 106.7(2) . . ?
C61 O9 Fe4 133.7(4) . . ?
C69 O10 Fe1 130.0(4) . . ?
C69 O10 Fe4 111.4(4) . . ?
Fe1 O10 Fe4 108.0(2) . . ?
C76 O11 Fe4 134.4(4) . . ?
C84 O12 Fe4 111.2(3) . . ?
C84 O12 Fe1 128.9(4) . . ?
Fe4 O12 Fe1 105.33(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.174
_database_code_depnum_ccdc_archive 'CCDC 941222'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3R

_refine_special_details          
; 
 restraints used in the refinements:
FLAT O19 N13 C109 C110 C111  
FLAT O18 N12 C106 C107 C108  
FLAT O17 N11 C103 C104 C105  
FLAT O16 N10 C100 C101 C102  
FLAT O15 N9 C97 C98 C99  
FLAT O14 N8 C94 C95 C96  
FLAT O13 N7 C91 C92 C93  
DANG 2.485 C92 C93 C95 C96 C98 C99 C101 C102 C104 C105 C107 C108 C110 C111  
DANG 2.452 C103 C104 C103 C105 C106 C107 C106 C108 C109 C110 C109 C111  
DANG 2.452 C100 C101 C100 C102  
DANG 2.452 C91 C92 C91 C93 C94 C95 C94 C96 C97 C98 C97 C99  
DANG 2.282 O13 N7 O14 N8 O15 N9 O16 N10 O17 N11 O18 N12 O19 N13  
DFIX 1.417 O20 C112  
DFIX 1.435 N11 C104 N11 C105 N12 C107 N12 C108 N13 C110 N13 C111  
DFIX 1.435 N7 C92 N7 C93 N8 C95 N8 C96 N9 C98 N9 C99 N10 C101 N10 C102  
DFIX 1.397 N7 C91 N8 C94 N9 C97 N10 C100 N11 C103 N12 C106 N13 C109  
DFIX 1.236 O13 C91 O14 C94 O15 C97 O16 C100 O17 C103 O18 C106 O19 C109  
EADP O20 C112  
SIMU O13 > C112

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe4L6-Br(R)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C107 H112.50 Br6 Fe4 N11.50 O18'
_chemical_formula_weight         2550.45
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.475(2)
_cell_length_b                   19.361(4)
_cell_length_c                   24.438(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.566(2)
_cell_angle_gamma                90.00
_cell_volume                     5713.1(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18237
_cell_measurement_theta_min      1.3592
_cell_measurement_theta_max      27.4691

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2586
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.3422
_exptl_absorpt_correction_T_max  0.5950
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            46812
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         27.42
_reflns_number_total             24523
_reflns_number_gt                19710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0326P)²+18.3650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.062(11)
_refine_ls_number_reflns         24523
_refine_ls_number_parameters     1310
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.91414(10) 0.82106(6) 0.73241(5) 0.0282(2) Uani 1 1 d . . .
Fe2 Fe 0.96403(10) 0.94474(6) 0.65440(5) 0.0294(3) Uani 1 1 d . . .
Fe3 Fe 0.74511(10) 0.70059(6) 0.67454(5) 0.0316(3) Uani 1 1 d . . .
Fe4 Fe 1.02011(11) 0.82553(7) 0.86756(5) 0.0339(3) Uani 1 1 d . . .
Br1 Br 0.94343(13) 0.84483(7) 0.35377(5) 0.0733(4) Uani 1 1 d . . .
Br2 Br 1.10066(13) 1.28849(6) 0.80054(6) 0.0752(4) Uani 1 1 d . . .
Br3 Br 0.30335(10) 0.78795(9) 0.40992(5) 0.0769(4) Uani 1 1 d . . .
Br4 Br 0.73609(17) 0.33210(7) 0.77453(8) 0.0960(6) Uani 1 1 d . . .
Br5 Br 0.73069(14) 0.65748(9) 1.06932(7) 0.0866(5) Uani 1 1 d . . .
Br6 Br 1.58492(12) 0.99113(11) 0.95128(8) 0.0987(6) Uani 1 1 d . . .
O1 O 1.0199(4) 0.8522(3) 0.6863(2) 0.0283(12) Uani 1 1 d . . .
O2 O 0.8552(5) 0.9107(3) 0.6955(2) 0.0308(13) Uani 1 1 d . . .
O3 O 0.7572(5) 0.7876(3) 0.7202(3) 0.0361(14) Uani 1 1 d . . .
O4 O 0.9059(5) 0.7273(3) 0.6927(2) 0.0297(13) Uani 1 1 d . . .
O5 O 0.8973(5) 0.8631(3) 0.8058(3) 0.0373(15) Uani 1 1 d . . .
O6 O 1.0449(5) 0.7881(3) 0.7936(2) 0.0327(13) Uani 1 1 d . . .
O7 O 1.0420(5) 0.9436(3) 0.5955(3) 0.0388(15) Uani 1 1 d . . .
O8 O 0.9246(5) 1.0409(3) 0.6572(3) 0.0383(15) Uani 1 1 d . . .
O9 O 1.1718(6) 0.8164(4) 0.9120(3) 0.0504(18) Uani 1 1 d . . .
O10 O 0.9417(6) 0.8380(4) 0.9258(3) 0.0485(18) Uani 1 1 d . . .
O11 O 0.5875(5) 0.7138(4) 0.6391(3) 0.0467(17) Uani 1 1 d . . .
O12 O 0.7719(5) 0.6044(3) 0.6615(3) 0.0397(15) Uani 1 1 d . . .
N1 N 1.1113(6) 0.9703(4) 0.7183(3) 0.0294(15) Uani 1 1 d . . .
N2 N 0.8155(6) 0.9265(4) 0.5870(3) 0.0289(15) Uani 1 1 d . . .
N3 N 0.7695(6) 0.7277(3) 0.5928(3) 0.0293(15) Uani 1 1 d . . .
N4 N 0.7053(6) 0.6661(4) 0.7504(3) 0.0340(17) Uani 1 1 d . . .
N5 N 0.9877(6) 0.7173(4) 0.8723(3) 0.0381(18) Uani 1 1 d . . .
N6 N 1.0556(6) 0.9347(4) 0.8672(3) 0.0392(18) Uani 1 1 d . . .
C1 C 1.0162(8) 0.9200(5) 0.5428(4) 0.038(2) Uani 1 1 d . . .
C2 C 1.1050(9) 0.9095(5) 0.5172(5) 0.046(3) Uani 1 1 d . . .
H2 H 1.1795 0.9165 0.5380 0.055 Uiso 1 1 calc R . .
C3 C 1.0803(10) 0.8885(5) 0.4598(5) 0.050(3) Uani 1 1 d . . .
H3 H 1.1385 0.8833 0.4415 0.060 Uiso 1 1 calc R . .
C4 C 0.9732(10) 0.8757(5) 0.4307(4) 0.049(3) Uani 1 1 d . . .
C5 C 0.8849(9) 0.8844(5) 0.4546(4) 0.041(2) Uani 1 1 d . . .
H5 H 0.8114 0.8752 0.4334 0.050 Uiso 1 1 calc R . .
C6 C 0.9068(9) 0.9072(5) 0.5114(4) 0.042(2) Uani 1 1 d . . .
C7 C 0.8112(7) 0.9105(5) 0.5356(4) 0.0321(19) Uani 1 1 d . . .
H7 H 0.7407 0.9000 0.5115 0.039 Uiso 1 1 calc R . .
C8 C 0.7452(8) 0.9326(5) 0.6712(4) 0.034(2) Uani 1 1 d . . .
H8A H 0.7384 0.9825 0.6787 0.040 Uiso 1 1 calc R . .
H8B H 0.6938 0.9071 0.6889 0.040 Uiso 1 1 calc R . .
C9 C 0.7140(7) 0.9197(4) 0.6077(4) 0.0312(19) Uani 1 1 d . . .
H9 H 0.6871 0.8711 0.6010 0.037 Uiso 1 1 calc R . .
C10 C 0.6198(7) 0.9679(5) 0.5772(4) 0.037(2) Uani 1 1 d . . .
C11 C 0.6409(9) 1.0387(5) 0.5732(5) 0.052(3) Uani 1 1 d . . .
H11 H 0.7146 1.0555 0.5858 0.062 Uiso 1 1 calc R . .
C12 C 0.5542(10) 1.0850(7) 0.5508(7) 0.082(4) Uani 1 1 d . . .
H12 H 0.5691 1.1326 0.5464 0.098 Uiso 1 1 calc R . .
C13 C 0.4462(11) 1.0601(8) 0.5354(7) 0.085(5) Uani 1 1 d . . .
H13 H 0.3863 1.0911 0.5219 0.102 Uiso 1 1 calc R . .
C14 C 0.4260(10) 0.9904(8) 0.5396(6) 0.069(4) Uani 1 1 d . . .
H14 H 0.3521 0.9738 0.5281 0.082 Uiso 1 1 calc R . .
C15 C 0.5117(8) 0.9442(6) 0.5604(4) 0.048(2) Uani 1 1 d . . .
H15 H 0.4963 0.8964 0.5631 0.057 Uiso 1 1 calc R . .
C16 C 0.9658(8) 1.0927(4) 0.6897(4) 0.0328(19) Uani 1 1 d . . .
C17 C 0.9052(9) 1.1549(5) 0.6861(4) 0.044(2) Uani 1 1 d . . .
H17 H 0.8340 1.1570 0.6605 0.053 Uiso 1 1 calc R . .
C18 C 0.9434(10) 1.2112(5) 0.7170(5) 0.050(3) Uani 1 1 d . . .
H18 H 0.9003 1.2523 0.7122 0.061 Uiso 1 1 calc R . .
C19 C 1.0477(8) 1.2093(5) 0.7567(4) 0.040(2) Uani 1 1 d . . .
C20 C 1.1093(8) 1.1495(5) 0.7626(5) 0.043(2) Uani 1 1 d . . .
H20 H 1.1792 1.1484 0.7893 0.051 Uiso 1 1 calc R . .
C21 C 1.0724(7) 1.0900(4) 0.7304(4) 0.0330(19) Uani 1 1 d . . .
C22 C 1.1371(7) 1.0299(4) 0.7408(4) 0.0311(19) Uani 1 1 d . . .
H22 H 1.2072 1.0336 0.7672 0.037 Uiso 1 1 calc R . .
C23 C 1.1385(7) 0.8480(4) 0.7002(4) 0.0338(19) Uani 1 1 d . . .
H23A H 1.1655 0.8502 0.6655 0.041 Uiso 1 1 calc R . .
H23B H 1.1638 0.8041 0.7199 0.041 Uiso 1 1 calc R . .
C24 C 1.1832(7) 0.9104(5) 0.7394(4) 0.035(2) Uani 1 1 d . . .
H24 H 1.1757 0.8992 0.7782 0.042 Uiso 1 1 calc R . .
C25 C 1.3066(7) 0.9230(4) 0.7431(4) 0.036(2) Uani 1 1 d . . .
C26 C 1.3832(9) 0.9030(6) 0.7928(5) 0.054(3) Uani 1 1 d . . .
H26 H 1.3604 0.8822 0.8232 0.064 Uiso 1 1 calc R . .
C27 C 1.4944(9) 0.9149(6) 0.7955(5) 0.054(3) Uani 1 1 d . . .
H27 H 1.5487 0.8994 0.8278 0.064 Uiso 1 1 calc R . .
C28 C 1.5278(9) 0.9475(7) 0.7540(6) 0.063(3) Uani 1 1 d . . .
H28 H 1.6042 0.9570 0.7582 0.076 Uiso 1 1 calc R . .
C29 C 1.4501(10) 0.9675(7) 0.7049(6) 0.065(3) Uani 1 1 d . . .
H29 H 1.4726 0.9906 0.6754 0.078 Uiso 1 1 calc R . .
C30 C 1.3397(8) 0.9530(5) 0.7001(5) 0.046(2) Uani 1 1 d . . .
H30 H 1.2862 0.9642 0.6662 0.055 Uiso 1 1 calc R . .
C31 C 0.7665(8) 0.5474(5) 0.6881(4) 0.038(2) Uani 1 1 d . . .
C32 C 0.8026(9) 0.4853(5) 0.6683(5) 0.048(3) Uani 1 1 d . . .
H32 H 0.8331 0.4863 0.6364 0.058 Uiso 1 1 calc R . .
C33 C 0.7941(10) 0.4227(5) 0.6947(5) 0.059(3) Uani 1 1 d . . .
H33 H 0.8182 0.3816 0.6803 0.070 Uiso 1 1 calc R . .
C34 C 0.7512(10) 0.4191(5) 0.7416(5) 0.055(3) Uani 1 1 d . . .
C35 C 0.7162(9) 0.4776(5) 0.7623(5) 0.050(3) Uani 1 1 d . . .
H35 H 0.6851 0.4750 0.7940 0.060 Uiso 1 1 calc R . .
C36 C 0.7257(8) 0.5426(5) 0.7370(4) 0.038(2) Uani 1 1 d . . .
C37 C 0.6986(7) 0.6027(5) 0.7659(4) 0.040(2) Uani 1 1 d . . .
H37 H 0.6737 0.5951 0.7991 0.047 Uiso 1 1 calc R . .
C38 C 0.6797(8) 0.7907(5) 0.7533(4) 0.043(2) Uani 1 1 d . . .
H38A H 0.6039 0.7957 0.7285 0.051 Uiso 1 1 calc R . .
H38B H 0.6953 0.8312 0.7788 0.051 Uiso 1 1 calc R . .
C39 C 0.6877(7) 0.7233(5) 0.7885(4) 0.037(2) Uani 1 1 d . . .
H39 H 0.7559 0.7266 0.8204 0.044 Uiso 1 1 calc R . .
C40 C 0.5901(8) 0.7137(5) 0.8141(4) 0.038(2) Uani 1 1 d . . .
C41 C 0.6075(8) 0.7058(8) 0.8703(5) 0.065(4) Uani 1 1 d . . .
H41 H 0.6810 0.7070 0.8935 0.078 Uiso 1 1 calc R . .
C42 C 0.5186(10) 0.6956(9) 0.8954(5) 0.083(5) Uani 1 1 d . . .
H42 H 0.5316 0.6889 0.9351 0.100 Uiso 1 1 calc R . .
C43 C 0.4103(11) 0.6957(8) 0.8605(5) 0.073(4) Uani 1 1 d . . .
H43 H 0.3492 0.6914 0.8769 0.088 Uiso 1 1 calc R . .
C44 C 0.3918(8) 0.7019(6) 0.8026(5) 0.056(3) Uani 1 1 d . . .
H44 H 0.3184 0.6999 0.7791 0.067 Uiso 1 1 calc R . .
C45 C 0.4813(8) 0.7112(5) 0.7786(4) 0.043(2) Uani 1 1 d . . .
H45 H 0.4692 0.7157 0.7388 0.051 Uiso 1 1 calc R . .
C46 C 0.5308(8) 0.7335(5) 0.5903(4) 0.039(2) Uani 1 1 d . . .
C47 C 0.4117(9) 0.7429(6) 0.5798(5) 0.053(3) Uani 1 1 d . . .
H47 H 0.3772 0.7372 0.6101 0.063 Uiso 1 1 calc R . .
C48 C 0.3494(9) 0.7595(5) 0.5281(5) 0.052(3) Uani 1 1 d . . .
H48 H 0.2716 0.7648 0.5225 0.062 Uiso 1 1 calc R . .
C49 C 0.3967(9) 0.7692(6) 0.4824(5) 0.052(3) Uani 1 1 d . . .
C50 C 0.5066(8) 0.7637(5) 0.4911(4) 0.040(2) Uani 1 1 d . . .
H50 H 0.5387 0.7725 0.4604 0.047 Uiso 1 1 calc R . .
C51 C 0.5765(7) 0.7457(5) 0.5435(4) 0.037(2) Uani 1 1 d . . .
C52 C 0.6943(8) 0.7434(5) 0.5480(4) 0.037(2) Uani 1 1 d . . .
H52 H 0.7182 0.7543 0.5150 0.045 Uiso 1 1 calc R . .
C53 C 0.9563(7) 0.7054(4) 0.6486(4) 0.0324(19) Uani 1 1 d . . .
H53A H 0.9594 0.6543 0.6477 0.039 Uiso 1 1 calc R . .
H53B H 1.0328 0.7234 0.6561 0.039 Uiso 1 1 calc R . .
C54 C 0.8876(7) 0.7327(4) 0.5920(4) 0.0284(17) Uani 1 1 d . . .
H54 H 0.9062 0.7826 0.5891 0.034 Uiso 1 1 calc R . .
C55 C 0.9151(6) 0.6947(4) 0.5432(4) 0.0282(17) Uani 1 1 d . . .
C56 C 0.9870(8) 0.7235(5) 0.5133(4) 0.042(2) Uani 1 1 d . . .
H56 H 1.0157 0.7686 0.5229 0.051 Uiso 1 1 calc R . .
C57 C 1.0171(9) 0.6881(6) 0.4701(4) 0.051(3) Uani 1 1 d . . .
H57 H 1.0672 0.7082 0.4512 0.061 Uiso 1 1 calc R . .
C58 C 0.9733(10) 0.6233(6) 0.4549(4) 0.056(3) Uani 1 1 d . . .
H58 H 0.9928 0.5990 0.4250 0.067 Uiso 1 1 calc R . .
C59 C 0.9033(9) 0.5943(5) 0.4820(5) 0.049(3) Uani 1 1 d . . .
H59 H 0.8732 0.5500 0.4706 0.059 Uiso 1 1 calc R . .
C60 C 0.8738(8) 0.6285(5) 0.5272(4) 0.042(2) Uani 1 1 d . . .
H60 H 0.8260 0.6066 0.5466 0.050 Uiso 1 1 calc R . .
C61 C 0.8939(8) 0.7967(5) 0.9555(4) 0.039(2) Uani 1 1 d . . .
C62 C 0.8368(9) 0.8260(6) 0.9930(4) 0.053(3) Uani 1 1 d . . .
H62 H 0.8315 0.8747 0.9959 0.063 Uiso 1 1 calc R . .
C63 C 0.7896(9) 0.7838(6) 1.0250(5) 0.052(3) Uani 1 1 d . . .
H63 H 0.7514 0.8039 1.0501 0.062 Uiso 1 1 calc R . .
C64 C 0.7958(9) 0.7122(5) 1.0218(5) 0.051(3) Uani 1 1 d . . .
C65 C 0.8479(9) 0.6825(6) 0.9855(4) 0.048(3) Uani 1 1 d . . .
H65 H 0.8516 0.6336 0.9834 0.057 Uiso 1 1 calc R . .
C66 C 0.8978(8) 0.7245(6) 0.9501(4) 0.045(2) Uani 1 1 d . . .
C67 C 0.9413(7) 0.6887(5) 0.9089(4) 0.036(2) Uani 1 1 d . . .
H67 H 0.9359 0.6398 0.9083 0.043 Uiso 1 1 calc R . .
C68 C 1.0865(7) 0.7201(4) 0.8019(4) 0.0321(19) Uani 1 1 d . . .
H68A H 1.1622 0.7209 0.8272 0.038 Uiso 1 1 calc R . .
H68B H 1.0908 0.7003 0.7652 0.038 Uiso 1 1 calc R . .
C69 C 1.0125(7) 0.6750(4) 0.8279(4) 0.033(2) Uani 1 1 d . . .
H69 H 0.9414 0.6690 0.7984 0.040 Uiso 1 1 calc R . .
C70 C 1.0591(8) 0.6040(5) 0.8427(5) 0.043(2) Uani 1 1 d . . .
C71 C 1.0219(10) 0.5498(6) 0.8088(6) 0.062(3) Uani 1 1 d . . .
H71 H 0.9655 0.5567 0.7750 0.075 Uiso 1 1 calc R . .
C72 C 1.0647(13) 0.4835(8) 0.8224(8) 0.097(5) Uani 1 1 d . . .
H72 H 1.0343 0.4454 0.7992 0.117 Uiso 1 1 calc R . .
C73 C 1.1517(13) 0.4733(7) 0.8700(7) 0.087(5) Uani 1 1 d . . .
H73 H 1.1843 0.4290 0.8788 0.104 Uiso 1 1 calc R . .
C74 C 1.1876(11) 0.5280(6) 0.9027(5) 0.064(3) Uani 1 1 d . . .
H74 H 1.2452 0.5214 0.9361 0.077 Uiso 1 1 calc R . .
C75 C 1.1460(8) 0.5925(5) 0.8907(4) 0.044(2) Uani 1 1 d . . .
H75 H 1.1758 0.6299 0.9149 0.053 Uiso 1 1 calc R . .
C76 C 1.2581(8) 0.8585(5) 0.9213(4) 0.045(2) Uani 1 1 d . . .
C77 C 1.3638(9) 0.8295(8) 0.9478(5) 0.070(4) Uani 1 1 d . . .
H77 H 1.3683 0.7826 0.9597 0.084 Uiso 1 1 calc R . .
C78 C 1.4596(10) 0.8683(7) 0.9565(6) 0.070(4) Uani 1 1 d . . .
H78 H 1.5295 0.8478 0.9729 0.084 Uiso 1 1 calc R . .
C79 C 1.4530(9) 0.9374(8) 0.9412(5) 0.068(4) Uani 1 1 d . . .
C80 C 1.3517(9) 0.9669(6) 0.9184(5) 0.057(3) Uani 1 1 d . . .
H80 H 1.3478 1.0148 0.9096 0.068 Uiso 1 1 calc R . .
C81 C 1.2534(8) 0.9280(5) 0.9077(5) 0.048(3) Uani 1 1 d . . .
C82 C 1.1489(9) 0.9635(5) 0.8815(5) 0.050(3) Uani 1 1 d . . .
H82 H 1.1521 1.0117 0.8748 0.060 Uiso 1 1 calc R . .
C83 C 0.8610(8) 0.9275(5) 0.8209(4) 0.038(2) Uani 1 1 d . . .
H83A H 0.8272 0.9216 0.8531 0.045 Uiso 1 1 calc R . .
H83B H 0.8039 0.9465 0.7886 0.045 Uiso 1 1 calc R . .
C84 C 0.9584(7) 0.9779(5) 0.8372(4) 0.037(2) Uani 1 1 d . . .
H84 H 0.9737 0.9967 0.8018 0.044 Uiso 1 1 calc R . .
C85 C 0.9376(7) 1.0374(5) 0.8728(4) 0.040(2) Uani 1 1 d . . .
C86 C 0.9220(9) 1.0273(7) 0.9268(5) 0.055(3) Uani 1 1 d . . .
H86 H 0.9261 0.9820 0.9420 0.066 Uiso 1 1 calc R . .
C87 C 0.9012(11) 1.0813(7) 0.9580(5) 0.070(4) Uani 1 1 d . . .
H87 H 0.8901 1.0734 0.9945 0.084 Uiso 1 1 calc R . .
C88 C 0.8960(10) 1.1470(8) 0.9371(7) 0.079(5) Uani 1 1 d . . .
H88 H 0.8822 1.1843 0.9597 0.095 Uiso 1 1 calc R . .
C89 C 0.9104(10) 1.1601(5) 0.8838(6) 0.058(3) Uani 1 1 d . . .
H89 H 0.9070 1.2058 0.8694 0.070 Uiso 1 1 calc R . .
C90 C 0.9301(10) 1.1041(6) 0.8519(6) 0.063(3) Uani 1 1 d . . .
H90 H 0.9385 1.1119 0.8148 0.075 Uiso 1 1 calc R . .
O13 O 0.6009(10) 0.8472(7) 0.0931(5) 0.109(4) Uani 1 1 d DU . .
N7 N 0.5862(11) 0.9376(8) 0.1492(6) 0.113(5) Uani 1 1 d DU . .
C91 C 0.5758(12) 0.9091(9) 0.0955(7) 0.127(7) Uani 1 1 d DU . .
H91 H 0.5507 0.9360 0.0622 0.153 Uiso 1 1 calc R . .
C92 C 0.5641(17) 1.0120(9) 0.1514(8) 0.132(8) Uani 1 1 d DU . .
H92A H 0.6332 1.0377 0.1552 0.198 Uiso 1 1 calc R . .
H92B H 0.5339 1.0217 0.1839 0.198 Uiso 1 1 calc R . .
H92C H 0.5104 1.0261 0.1166 0.198 Uiso 1 1 calc R . .
C93 C 0.622(2) 0.8985(11) 0.2007(7) 0.171(11) Uani 1 1 d DU . .
H93A H 0.5574 0.8827 0.2130 0.257 Uiso 1 1 calc R . .
H93B H 0.6683 0.9278 0.2301 0.257 Uiso 1 1 calc R . .
H93C H 0.6653 0.8585 0.1940 0.257 Uiso 1 1 calc R . .
O14 O 0.6678(7) 0.7911(5) 0.4075(4) 0.074(2) Uani 1 1 d DU . .
N8 N 0.6510(9) 0.6976(6) 0.3486(5) 0.082(3) Uani 1 1 d DU . .
C94 C 0.7036(11) 0.7422(6) 0.3875(5) 0.073(4) Uani 1 1 d DU . .
H94 H 0.7808 0.7343 0.4016 0.087 Uiso 1 1 calc R . .
C95 C 0.7024(15) 0.6378(9) 0.3321(9) 0.144(9) Uani 1 1 d DU . .
H95A H 0.7797 0.6484 0.3329 0.215 Uiso 1 1 calc R . .
H95B H 0.6628 0.6243 0.2937 0.215 Uiso 1 1 calc R . .
H95C H 0.7000 0.5999 0.3582 0.215 Uiso 1 1 calc R . .
C96 C 0.5322(12) 0.7056(13) 0.3268(8) 0.155(10) Uani 1 1 d DU . .
H96A H 0.4938 0.6779 0.3495 0.232 Uiso 1 1 calc R . .
H96B H 0.5105 0.6899 0.2874 0.232 Uiso 1 1 calc R . .
H96C H 0.5122 0.7543 0.3286 0.232 Uiso 1 1 calc R . .
O15 O 0.4361(12) 0.5239(10) 0.7193(6) 0.169(7) Uani 1 1 d DU . .
N9 N 0.4726(9) 0.5051(7) 0.6350(5) 0.082(3) Uani 1 1 d DU . .
C97 C 0.4579(13) 0.5514(10) 0.6773(7) 0.124(7) Uani 1 1 d DU . .
H97 H 0.4643 0.6000 0.6739 0.149 Uiso 1 1 calc R . .
C98 C 0.493(2) 0.5465(14) 0.5899(9) 0.222(15) Uani 1 1 d DU . .
H98A H 0.4850 0.5179 0.5560 0.333 Uiso 1 1 calc R . .
H98B H 0.5685 0.5651 0.6012 0.333 Uiso 1 1 calc R . .
H98C H 0.4399 0.5846 0.5818 0.333 Uiso 1 1 calc R . .
C99 C 0.4641(19) 0.4354(9) 0.6386(14) 0.262(19) Uani 1 1 d DU . .
H99A H 0.5341 0.4165 0.6614 0.393 Uiso 1 1 calc R . .
H99B H 0.4481 0.4153 0.6005 0.393 Uiso 1 1 calc R . .
H99C H 0.4042 0.4239 0.6563 0.393 Uiso 1 1 calc R . .
O16 O 0.8115(12) 0.5410(6) 0.9012(6) 0.121(4) Uani 1 1 d DU . .
N10 N 0.8194(9) 0.4277(6) 0.9286(5) 0.071(3) Uani 1 1 d DU . .
C100 C 0.8628(13) 0.4855(8) 0.9127(7) 0.116(6) Uani 1 1 d DU . .
H100 H 0.9374 0.4840 0.9100 0.139 Uiso 1 1 calc R . .
C101 C 0.8700(17) 0.3631(8) 0.9417(9) 0.155(10) Uani 1 1 d DU . .
H10M H 0.9353 0.3602 0.9264 0.233 Uiso 1 1 calc R . .
H10N H 0.8175 0.3266 0.9251 0.233 Uiso 1 1 calc R . .
H10O H 0.8928 0.3573 0.9829 0.233 Uiso 1 1 calc R . .
C102 C 0.7007(14) 0.4300(13) 0.9269(10) 0.184(11) Uani 1 1 d DU . .
H10P H 0.6642 0.4650 0.8996 0.276 Uiso 1 1 calc R . .
H10Q H 0.6915 0.4417 0.9644 0.276 Uiso 1 1 calc R . .
H10R H 0.6673 0.3847 0.9154 0.276 Uiso 1 1 calc R . .
O17 O 0.2393(16) 0.6981(10) 0.6622(9) 0.059(6) Uiso 0.50 1 d PDU A 1
N11 N 0.181(2) 0.5864(10) 0.6430(9) 0.057(10) Uiso 0.50 1 d PDU A 1
C103 C 0.2153(15) 0.6500(9) 0.6306(8) 0.052(5) Uiso 0.50 1 d PDU A 1
H103 H 0.2208 0.6570 0.5929 0.063 Uiso 0.50 1 calc PR A 1
C104 C 0.152(3) 0.5324(14) 0.6009(12) 0.101(10) Uiso 0.50 1 d PDU A 1
H10A H 0.1298 0.4910 0.6182 0.151 Uiso 0.50 1 calc PR A 1
H10B H 0.2169 0.5216 0.5864 0.151 Uiso 0.50 1 calc PR A 1
H10C H 0.0912 0.5480 0.5698 0.151 Uiso 0.50 1 calc PR A 1
C105 C 0.173(2) 0.5693(15) 0.6984(9) 0.084(9) Uiso 0.50 1 d PDU A 1
H10D H 0.1471 0.5216 0.6989 0.126 Uiso 0.50 1 calc PR A 1
H10E H 0.1202 0.6006 0.7095 0.126 Uiso 0.50 1 calc PR A 1
H10F H 0.2458 0.5741 0.7251 0.126 Uiso 0.50 1 calc PR A 1
O18 O 0.2646(17) 0.6861(10) 0.6719(9) 0.064(7) Uiso 0.50 1 d PDU B 2
N12 N 0.187(2) 0.5810(12) 0.6431(9) 0.073(12) Uiso 0.50 1 d PDU B 2
C106 C 0.2283(16) 0.6315(10) 0.6820(9) 0.061(6) Uiso 0.50 1 d PDU B 2
H106 H 0.2284 0.6224 0.7202 0.073 Uiso 0.50 1 calc PR B 2
C107 C 0.154(3) 0.5159(14) 0.6627(14) 0.116(12) Uiso 0.50 1 d PDU B 2
H10G H 0.1259 0.4853 0.6303 0.174 Uiso 0.50 1 calc PR B 2
H10H H 0.0953 0.5238 0.6823 0.174 Uiso 0.50 1 calc PR B 2
H10I H 0.2177 0.4944 0.6888 0.174 Uiso 0.50 1 calc PR B 2
C108 C 0.187(2) 0.5874(14) 0.5847(9) 0.072(7) Uiso 0.50 1 d PDU B 2
H10J H 0.1534 0.5460 0.5642 0.107 Uiso 0.50 1 calc PR B 2
H10K H 0.2628 0.5926 0.5814 0.107 Uiso 0.50 1 calc PR B 2
H10L H 0.1432 0.6281 0.5686 0.107 Uiso 0.50 1 calc PR B 2
O19 O 0.6416(10) 0.6059(6) 0.1726(5) 0.034(3) Uiso 0.50 1 d PDU C 1
N13 N 0.4668(14) 0.6717(10) 0.1538(9) 0.059(5) Uiso 0.50 1 d PDU C 1
C109 C 0.5763(17) 0.6560(13) 0.1587(11) 0.119(12) Uiso 0.50 1 d PDU C 1
H109 H 0.6140 0.6947 0.1485 0.143 Uiso 0.50 1 calc PR C 1
C110 C 0.389(2) 0.6260(13) 0.1714(11) 0.075(8) Uiso 0.50 1 d PDU C 1
H11A H 0.3153 0.6478 0.1628 0.113 Uiso 0.50 1 calc PR C 1
H11B H 0.4137 0.6174 0.2121 0.113 Uiso 0.50 1 calc PR C 1
H11C H 0.3840 0.5821 0.1509 0.113 Uiso 0.50 1 calc PR C 1
C111 C 0.412(2) 0.7298(14) 0.1217(14) 0.108(11) Uiso 0.50 1 d PDU C 1
H11D H 0.3342 0.7305 0.1226 0.161 Uiso 0.50 1 calc PR C 1
H11E H 0.4174 0.7258 0.0824 0.161 Uiso 0.50 1 calc PR C 1
H11F H 0.4482 0.7727 0.1381 0.161 Uiso 0.50 1 calc PR C 1
O20 O 0.584(2) 0.6042(15) 0.1783(12) 0.119(8) Uiso 0.50 1 d PDU D 2
C112 C 0.485(3) 0.647(2) 0.167(2) 0.119(8) Uiso 0.50 1 d PDU D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 2.009(6) . ?
Fe1 O3 2.012(6) . ?
Fe1 O6 2.020(6) . ?
Fe1 O5 2.029(6) . ?
Fe1 O1 2.030(6) . ?
Fe1 O4 2.048(6) . ?
Fe2 O7 1.930(6) . ?
Fe2 O8 1.931(6) . ?
Fe2 O2 1.993(6) . ?
Fe2 O1 2.008(6) . ?
Fe2 N1 2.148(7) . ?
Fe2 N2 2.177(7) . ?
Fe3 O12 1.933(6) . ?
Fe3 O11 1.956(6) . ?
Fe3 O3 2.004(6) . ?
Fe3 O4 2.010(6) . ?
Fe3 N4 2.143(7) . ?
Fe3 N3 2.160(8) . ?
Fe4 O10 1.934(6) . ?
Fe4 O9 1.938(7) . ?
Fe4 O5 1.997(6) . ?
Fe4 O6 2.041(6) . ?
Fe4 N5 2.143(8) . ?
Fe4 N6 2.160(8) . ?
Br1 C4 1.918(10) . ?
Br2 C19 1.892(9) . ?
Br3 C49 1.893(11) . ?
Br4 C34 1.897(11) . ?
Br5 C64 1.898(11) . ?
Br6 C79 1.910(12) . ?
O1 C23 1.435(9) . ?
O2 C8 1.415(11) . ?
O3 C38 1.410(11) . ?
O4 C53 1.441(10) . ?
O5 C83 1.407(10) . ?
O6 C68 1.411(10) . ?
O7 C1 1.325(11) . ?
O8 C16 1.302(10) . ?
O9 C76 1.324(12) . ?
O10 C61 1.320(12) . ?
O11 C46 1.282(11) . ?
O12 C31 1.290(11) . ?
N1 C22 1.283(11) . ?
N1 C24 1.477(11) . ?
N2 C7 1.281(11) . ?
N2 C9 1.483(11) . ?
N3 C52 1.286(11) . ?
N3 C54 1.482(10) . ?
N4 C37 1.292(12) . ?
N4 C39 1.500(11) . ?
N5 C67 1.306(12) . ?
N5 C69 1.452(12) . ?
N6 C82 1.258(12) . ?
N6 C84 1.503(11) . ?
C1 C6 1.409(14) . ?
C1 C2 1.419(13) . ?
C2 C3 1.416(15) . ?
C3 C4 1.369(16) . ?
C4 C5 1.380(14) . ?
C5 C6 1.418(14) . ?
C6 C7 1.458(13) . ?
C8 C9 1.524(12) . ?
C9 C10 1.538(12) . ?
C10 C15 1.386(13) . ?
C10 C11 1.404(13) . ?
C11 C12 1.406(15) . ?
C12 C13 1.391(18) . ?
C13 C14 1.382(19) . ?
C14 C15 1.389(16) . ?
C16 C17 1.412(13) . ?
C16 C21 1.448(13) . ?
C17 C18 1.345(14) . ?
C18 C19 1.415(15) . ?
C19 C20 1.377(14) . ?
C20 C21 1.405(13) . ?
C21 C22 1.403(12) . ?
C23 C24 1.555(12) . ?
C24 C25 1.539(12) . ?
C25 C30 1.351(14) . ?
C25 C26 1.398(14) . ?
C26 C27 1.390(15) . ?
C27 C28 1.347(17) . ?
C28 C29 1.395(17) . ?
C29 C30 1.382(15) . ?
C31 C32 1.411(13) . ?
C31 C36 1.415(13) . ?
C32 C33 1.391(15) . ?
C33 C34 1.383(16) . ?
C34 C35 1.356(14) . ?
C35 C36 1.422(13) . ?
C36 C37 1.445(13) . ?
C38 C39 1.552(14) . ?
C39 C40 1.513(13) . ?
C40 C41 1.345(14) . ?
C40 C45 1.417(13) . ?
C41 C42 1.410(16) . ?
C42 C43 1.405(17) . ?
C43 C44 1.382(17) . ?
C44 C45 1.398(14) . ?
C46 C51 1.422(14) . ?
C46 C47 1.454(14) . ?
C47 C48 1.346(14) . ?
C48 C49 1.402(16) . ?
C49 C50 1.338(14) . ?
C50 C51 1.399(12) . ?
C51 C52 1.447(12) . ?
C53 C54 1.528(12) . ?
C54 C55 1.511(11) . ?
C55 C60 1.400(12) . ?
C55 C56 1.407(12) . ?
C56 C57 1.386(14) . ?
C57 C58 1.382(16) . ?
C58 C59 1.344(16) . ?
C59 C60 1.414(14) . ?
C61 C66 1.406(14) . ?
C61 C62 1.413(13) . ?
C62 C63 1.362(14) . ?
C63 C64 1.393(15) . ?
C64 C65 1.352(15) . ?
C65 C66 1.439(14) . ?
C66 C67 1.435(14) . ?
C68 C69 1.521(12) . ?
C69 C70 1.500(12) . ?
C70 C71 1.345(15) . ?
C70 C75 1.400(14) . ?
C71 C72 1.397(18) . ?
C72 C73 1.39(2) . ?
C73 C74 1.335(19) . ?
C74 C75 1.357(14) . ?
C76 C81 1.383(15) . ?
C76 C77 1.431(14) . ?
C77 C78 1.382(17) . ?
C78 C79 1.386(19) . ?
C79 C80 1.371(16) . ?
C80 C81 1.406(14) . ?
C81 C82 1.470(14) . ?
C83 C84 1.531(13) . ?
C84 C85 1.504(13) . ?
C85 C90 1.382(15) . ?
C85 C86 1.396(14) . ?
C86 C87 1.356(16) . ?
C87 C88 1.36(2) . ?
C88 C89 1.383(19) . ?
C89 C90 1.393(15) . ?
O13 C91 1.244(15) . ?
N7 C91 1.399(14) . ?
N7 C93 1.441(15) . ?
N7 C92 1.470(15) . ?
O14 C94 1.201(12) . ?
N8 C94 1.329(12) . ?
N8 C95 1.430(13) . ?
N8 C96 1.452(13) . ?
O15 C97 1.245(15) . ?
N9 C99 1.359(15) . ?
N9 C97 1.414(15) . ?
N9 C98 1.436(15) . ?
O16 C100 1.246(14) . ?
N10 C100 1.344(14) . ?
N10 C101 1.401(14) . ?
N10 C102 1.471(15) . ?
O17 C103 1.199(16) . ?
N11 C103 1.361(16) . ?
N11 C105 1.424(17) . ?
N11 C104 1.446(17) . ?
O18 C106 1.200(17) . ?
N12 C106 1.371(17) . ?
N12 C108 1.432(17) . ?
N12 C107 1.445(17) . ?
O19 C109 1.258(17) . ?
N13 C109 1.375(17) . ?
N13 C111 1.441(17) . ?
N13 C110 1.460(17) . ?
O20 C112 1.457(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O3 88.8(3) . . ?
O2 Fe1 O6 137.9(3) . . ?
O3 Fe1 O6 125.6(3) . . ?
O2 Fe1 O5 86.7(2) . . ?
O3 Fe1 O5 87.0(3) . . ?
O6 Fe1 O5 73.5(2) . . ?
O2 Fe1 O1 73.1(2) . . ?
O3 Fe1 O1 139.2(2) . . ?
O6 Fe1 O1 89.3(2) . . ?
O5 Fe1 O1 126.8(2) . . ?
O2 Fe1 O4 125.7(2) . . ?
O3 Fe1 O4 73.3(2) . . ?
O6 Fe1 O4 90.3(2) . . ?
O5 Fe1 O4 140.4(2) . . ?
O1 Fe1 O4 87.8(2) . . ?
O7 Fe2 O8 102.6(3) . . ?
O7 Fe2 O2 155.1(3) . . ?
O8 Fe2 O2 95.1(3) . . ?
O7 Fe2 O1 95.1(3) . . ?
O8 Fe2 O1 156.0(3) . . ?
O2 Fe2 O1 73.9(2) . . ?
O7 Fe2 N1 92.6(3) . . ?
O8 Fe2 N1 86.0(3) . . ?
O2 Fe2 N1 106.1(3) . . ?
O1 Fe2 N1 76.9(2) . . ?
O7 Fe2 N2 85.7(3) . . ?
O8 Fe2 N2 90.4(3) . . ?
O2 Fe2 N2 76.7(3) . . ?
O1 Fe2 N2 107.2(2) . . ?
N1 Fe2 N2 175.7(3) . . ?
O12 Fe3 O11 104.4(3) . . ?
O12 Fe3 O3 155.4(3) . . ?
O11 Fe3 O3 93.6(3) . . ?
O12 Fe3 O4 94.6(3) . . ?
O11 Fe3 O4 154.2(3) . . ?
O3 Fe3 O4 74.3(2) . . ?
O12 Fe3 N4 86.0(3) . . ?
O11 Fe3 N4 89.8(3) . . ?
O3 Fe3 N4 77.4(3) . . ?
O4 Fe3 N4 109.0(3) . . ?
O12 Fe3 N3 90.6(3) . . ?
O11 Fe3 N3 85.3(3) . . ?
O3 Fe3 N3 107.6(3) . . ?
O4 Fe3 N3 77.1(2) . . ?
N4 Fe3 N3 173.2(3) . . ?
O10 Fe4 O9 101.7(3) . . ?
O10 Fe4 O5 94.4(3) . . ?
O9 Fe4 O5 155.7(3) . . ?
O10 Fe4 O6 155.9(3) . . ?
O9 Fe4 O6 96.9(3) . . ?
O5 Fe4 O6 73.7(2) . . ?
O10 Fe4 N5 86.9(3) . . ?
O9 Fe4 N5 93.0(3) . . ?
O5 Fe4 N5 106.1(3) . . ?
O6 Fe4 N5 76.9(3) . . ?
O10 Fe4 N6 91.3(3) . . ?
O9 Fe4 N6 85.4(3) . . ?
O5 Fe4 N6 76.1(3) . . ?
O6 Fe4 N6 105.5(3) . . ?
N5 Fe4 N6 177.2(3) . . ?
C23 O1 Fe2 112.2(5) . . ?
C23 O1 Fe1 128.8(5) . . ?
Fe2 O1 Fe1 105.6(2) . . ?
C8 O2 Fe2 113.7(5) . . ?
C8 O2 Fe1 130.8(5) . . ?
Fe2 O2 Fe1 107.0(3) . . ?
C38 O3 Fe3 112.9(5) . . ?
C38 O3 Fe1 133.1(5) . . ?
Fe3 O3 Fe1 106.7(3) . . ?
C53 O4 Fe3 110.9(5) . . ?
C53 O4 Fe1 129.5(5) . . ?
Fe3 O4 Fe1 105.2(3) . . ?
C83 O5 Fe4 111.2(5) . . ?
C83 O5 Fe1 134.3(6) . . ?
Fe4 O5 Fe1 106.9(3) . . ?
C68 O6 Fe1 126.9(5) . . ?
C68 O6 Fe4 109.7(5) . . ?
Fe1 O6 Fe4 105.6(3) . . ?
C1 O7 Fe2 133.0(6) . . ?
C16 O8 Fe2 134.4(6) . . ?
C76 O9 Fe4 132.7(7) . . ?
C61 O10 Fe4 135.4(6) . . ?
C46 O11 Fe3 135.1(7) . . ?
C31 O12 Fe3 135.0(6) . . ?
C22 N1 C24 119.3(7) . . ?
C22 N1 Fe2 126.5(6) . . ?
C24 N1 Fe2 114.0(5) . . ?
C7 N2 C9 119.0(7) . . ?
C7 N2 Fe2 126.8(6) . . ?
C9 N2 Fe2 113.1(5) . . ?
C52 N3 C54 119.2(8) . . ?
C52 N3 Fe3 127.1(6) . . ?
C54 N3 Fe3 113.6(5) . . ?
C37 N4 C39 119.2(8) . . ?
C37 N4 Fe3 126.6(7) . . ?
C39 N4 Fe3 114.1(6) . . ?
C67 N5 C69 119.2(8) . . ?
C67 N5 Fe4 125.0(6) . . ?
C69 N5 Fe4 115.7(6) . . ?
C82 N6 C84 117.8(9) . . ?
C82 N6 Fe4 127.4(7) . . ?
C84 N6 Fe4 113.9(6) . . ?
O7 C1 C6 123.7(9) . . ?
O7 C1 C2 116.8(9) . . ?
C6 C1 C2 119.4(9) . . ?
C3 C2 C1 118.6(10) . . ?
C4 C3 C2 120.5(10) . . ?
C3 C4 C5 122.4(10) . . ?
C3 C4 Br1 119.3(8) . . ?
C5 C4 Br1 118.3(9) . . ?
C4 C5 C6 118.4(10) . . ?
C1 C6 C5 120.7(9) . . ?
C1 C6 C7 123.4(9) . . ?
C5 C6 C7 115.8(9) . . ?
N2 C7 C6 124.7(8) . . ?
O2 C8 C9 110.5(7) . . ?
N2 C9 C8 108.2(7) . . ?
N2 C9 C10 113.2(7) . . ?
C8 C9 C10 111.3(7) . . ?
C15 C10 C11 119.3(9) . . ?
C15 C10 C9 120.6(9) . . ?
C11 C10 C9 119.5(8) . . ?
C10 C11 C12 120.7(10) . . ?
C13 C12 C11 118.8(13) . . ?
C14 C13 C12 120.1(12) . . ?
C13 C14 C15 121.2(11) . . ?
C10 C15 C14 119.8(11) . . ?
O8 C16 C17 119.7(9) . . ?
O8 C16 C21 123.0(8) . . ?
C17 C16 C21 117.3(8) . . ?
C18 C17 C16 123.2(10) . . ?
C17 C18 C19 119.9(9) . . ?
C20 C19 C18 119.1(9) . . ?
C20 C19 Br2 121.1(8) . . ?
C18 C19 Br2 119.8(7) . . ?
C19 C20 C21 122.4(9) . . ?
C22 C21 C20 119.2(9) . . ?
C22 C21 C16 122.7(8) . . ?
C20 C21 C16 118.0(8) . . ?
N1 C22 C21 126.7(8) . . ?
O1 C23 C24 106.9(7) . . ?
N1 C24 C25 114.0(7) . . ?
N1 C24 C23 107.6(7) . . ?
C25 C24 C23 111.0(7) . . ?
C30 C25 C26 121.2(9) . . ?
C30 C25 C24 121.2(8) . . ?
C26 C25 C24 117.5(9) . . ?
C27 C26 C25 116.8(11) . . ?
C28 C27 C26 122.4(11) . . ?
C27 C28 C29 119.8(11) . . ?
C30 C29 C28 118.6(12) . . ?
C25 C30 C29 120.9(11) . . ?
O12 C31 C32 119.6(9) . . ?
O12 C31 C36 123.8(9) . . ?
C32 C31 C36 116.5(9) . . ?
C33 C32 C31 121.0(10) . . ?
C34 C33 C32 121.3(10) . . ?
C35 C34 C33 119.7(10) . . ?
C35 C34 Br4 120.5(9) . . ?
C33 C34 Br4 119.7(8) . . ?
C34 C35 C36 120.5(10) . . ?
C31 C36 C35 120.9(9) . . ?
C31 C36 C37 122.6(9) . . ?
C35 C36 C37 116.4(9) . . ?
N4 C37 C36 125.4(9) . . ?
O3 C38 C39 108.9(7) . . ?
N4 C39 C40 115.1(7) . . ?
N4 C39 C38 106.0(7) . . ?
C40 C39 C38 112.7(8) . . ?
C41 C40 C45 120.3(9) . . ?
C41 C40 C39 119.7(9) . . ?
C45 C40 C39 119.9(9) . . ?
C40 C41 C42 121.3(10) . . ?
C43 C42 C41 118.5(11) . . ?
C44 C43 C42 120.6(10) . . ?
C43 C44 C45 119.8(10) . . ?
C44 C45 C40 119.4(10) . . ?
O11 C46 C51 124.0(9) . . ?
O11 C46 C47 120.1(9) . . ?
C51 C46 C47 115.9(9) . . ?
C48 C47 C46 121.2(11) . . ?
C47 C48 C49 121.4(10) . . ?
C50 C49 C48 118.8(10) . . ?
C50 C49 Br3 122.0(9) . . ?
C48 C49 Br3 119.2(8) . . ?
C49 C50 C51 122.9(10) . . ?
C50 C51 C46 119.6(9) . . ?
C50 C51 C52 117.7(9) . . ?
C46 C51 C52 122.6(8) . . ?
N3 C52 C51 125.5(9) . . ?
O4 C53 C54 109.0(7) . . ?
N3 C54 C55 113.8(7) . . ?
N3 C54 C53 107.3(7) . . ?
C55 C54 C53 111.1(7) . . ?
C60 C55 C56 117.1(8) . . ?
C60 C55 C54 121.7(8) . . ?
C56 C55 C54 121.2(8) . . ?
C57 C56 C55 122.0(9) . . ?
C58 C57 C56 119.3(10) . . ?
C59 C58 C57 120.6(9) . . ?
C58 C59 C60 121.3(10) . . ?
C55 C60 C59 119.8(9) . . ?
O10 C61 C66 121.3(9) . . ?
O10 C61 C62 119.0(9) . . ?
C66 C61 C62 119.7(10) . . ?
C63 C62 C61 119.5(11) . . ?
C62 C63 C64 121.8(11) . . ?
C65 C64 C63 120.2(10) . . ?
C65 C64 Br5 121.0(8) . . ?
C63 C64 Br5 118.9(9) . . ?
C64 C65 C66 120.4(10) . . ?
C61 C66 C67 125.0(9) . . ?
C61 C66 C65 118.3(10) . . ?
C67 C66 C65 116.5(10) . . ?
N5 C67 C66 126.0(9) . . ?
O6 C68 C69 110.9(7) . . ?
N5 C69 C70 118.7(8) . . ?
N5 C69 C68 104.7(7) . . ?
C70 C69 C68 112.8(8) . . ?
C71 C70 C75 117.7(10) . . ?
C71 C70 C69 120.9(10) . . ?
C75 C70 C69 121.2(9) . . ?
C70 C71 C72 121.2(13) . . ?
C73 C72 C71 120.1(14) . . ?
C74 C73 C72 117.5(12) . . ?
C73 C74 C75 123.2(13) . . ?
C74 C75 C70 120.1(11) . . ?
O9 C76 C81 125.1(9) . . ?
O9 C76 C77 116.9(10) . . ?
C81 C76 C77 118.0(10) . . ?
C78 C77 C76 121.2(13) . . ?
C77 C78 C79 119.5(11) . . ?
C80 C79 C78 119.9(12) . . ?
C80 C79 Br6 120.1(11) . . ?
C78 C79 Br6 120.0(9) . . ?
C79 C80 C81 121.5(12) . . ?
C76 C81 C80 119.6(10) . . ?
C76 C81 C82 122.5(9) . . ?
C80 C81 C82 117.8(10) . . ?
N6 C82 C81 124.9(10) . . ?
O5 C83 C84 110.2(8) . . ?
N6 C84 C85 112.3(8) . . ?
N6 C84 C83 105.2(7) . . ?
C85 C84 C83 113.4(8) . . ?
C90 C85 C86 117.8(10) . . ?
C90 C85 C84 120.5(10) . . ?
C86 C85 C84 121.7(9) . . ?
C87 C86 C85 121.0(13) . . ?
C86 C87 C88 120.4(13) . . ?
C87 C88 C89 121.1(11) . . ?
C88 C89 C90 117.9(11) . . ?
C85 C90 C89 121.7(12) . . ?
C91 N7 C93 123.3(15) . . ?
C91 N7 C92 116.5(14) . . ?
C93 N7 C92 120.1(14) . . ?
O13 C91 N7 117.2(17) . . ?
C94 N8 C95 123.5(13) . . ?
C94 N8 C96 118.0(12) . . ?
C95 N8 C96 118.1(13) . . ?
O14 C94 N8 129.4(13) . . ?
C99 N9 C97 123.8(18) . . ?
C99 N9 C98 129(2) . . ?
C97 N9 C98 106.7(15) . . ?
O15 C97 N9 115.3(18) . . ?
C100 N10 C101 128.2(14) . . ?
C100 N10 C102 116.3(13) . . ?
C101 N10 C102 115.2(14) . . ?
O16 C100 N10 124.3(15) . . ?
C103 N11 C105 121.6(18) . . ?
C103 N11 C104 122.1(19) . . ?
C105 N11 C104 116.3(19) . . ?
O17 C103 N11 127(2) . . ?
C106 N12 C108 122.3(19) . . ?
C106 N12 C107 119(2) . . ?
C108 N12 C107 118(2) . . ?
O18 C106 N12 126(2) . . ?
C109 N13 C111 122.8(19) . . ?
C109 N13 C110 124.3(19) . . ?
C111 N13 C110 112.0(18) . . ?
O19 C109 N13 139(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 941223'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4R

_refine_special_details          
; 
 restraints used in the refinements:
ISOR 0.01 C2N2 C2N3 C3N2 C3N3 C4N2 C4N3 C6N2 C6N3    
SADI 0.01 O1N1 C1N1 O2N1 C2N1 O3N1 C3N1 O4N1 C4N1 O5N1 C5N1 O6N1 C6N1    
SADI 0.01 C1N1 N1N1 C2N1 N2N1 C3N1 N3N1 C4N1 N4N1 C5N1 N5N1 C6N1 N6N1    
SADI 0.01 N1N1 C1N2 N2N1 C2N2 N3N1 C3N2 N4N1 C4N2 N5N1 C5N2 N6N1 C6N2    
SADI 0.01 N1N1 C1N3 N2N1 C2N3 N3N1 C3N3 N4N1 C4N3 N5N1 C5N3 N6N1 C6N3    
SADI 0.02 O1N1 N1N1 O2N1 N2N1 O3N1 N3N1 O4N1 N4N1 O5N1 N5N1 O6N1 N6N1    
SADI 0.02 C1N1 C1N2 C2N1 C2N2 C3N1 C3N2 C4N1 C4N2 C5N1 C5N2 C6N1 C6N2    
SADI 0.02 C1N1 C1N3 C2N1 C2N3 C3N1 C3N3 C4N1 C4N3 C5N1 C5N3 C6N1 C6N3    
FLAT 0.01 O1N1 C1N1 N1N1 C1N2 C1N3    
FLAT 0.01 O2N1 C2N1 N2N1 C2N2 C2N3    
FLAT 0.01 O3N1 C3N1 N3N1 C3N2 C3N3    
FLAT 0.01 O4N1 C4N1 N4N1 C4N2 C4N3    
FLAT 0.01 O5N1 C5N1 N5N1 C5N2 C5N3    
FLAT 0.01 O6N1 C6N1 N6N1 C6N2 C6N3    
SHEL 6 0.81 
FREE C6N2 C6N3
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe4L6-I(R)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H114 Fe4 I6 N12 O18'
_chemical_formula_weight         2852.91
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.484(3)
_cell_length_b                   19.542(4)
_cell_length_c                   24.631(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.65(3)
_cell_angle_gamma                90.00
_cell_volume                     5814(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17826
_cell_measurement_theta_min      1.0420
_cell_measurement_theta_max      27.4844

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            39344
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         27.47
_reflns_number_total             23874
_reflns_number_gt                22673
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1138P)²+11.8334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         23874
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68501(8) 0.75735(5) 0.26815(4) 0.02463(19) Uani 1 1 d . . .
Fe2 Fe 0.57545(9) 0.87802(6) 0.32487(5) 0.0297(2) Uani 1 1 d . . .
Fe3 Fe 0.65560(9) 0.75306(6) 0.13421(4) 0.0298(2) Uani 1 1 d . . .
Fe4 Fe 0.81171(8) 0.63544(5) 0.34612(4) 0.0266(2) Uani 1 1 d . . .
I1 I 0.39838(9) 0.79272(7) 0.59489(4) 0.0831(3) Uani 1 1 d . . .
I2 I 0.44715(10) 1.24929(5) 0.22047(5) 0.0891(3) Uani 1 1 d . . .
I3 I 0.14958(6) 0.92406(5) -0.06566(4) 0.0720(3) Uani 1 1 d . . .
I4 I 1.16092(7) 0.59044(6) 0.05731(4) 0.0775(3) Uani 1 1 d . . .
I5 I 0.79392(10) 0.29007(4) 0.19187(4) 0.0760(3) Uani 1 1 d . . .
I6 I 1.09047(7) 0.73024(5) 0.65394(4) 0.0719(2) Uani 1 1 d . . .
C1 C 0.4444(8) 0.8474(5) 0.4088(4) 0.0425(19) Uani 1 1 d . . .
C2 C 0.3401(8) 0.8366(6) 0.4191(5) 0.054(2) Uani 1 1 d . . .
H2 H 0.2763 0.8405 0.3885 0.065 Uiso 1 1 calc R . .
C3 C 0.3253(9) 0.8206(5) 0.4709(5) 0.049(2) Uani 1 1 d . . .
H3 H 0.2531 0.8144 0.4762 0.059 Uiso 1 1 calc R . .
C4 C 0.4172(10) 0.8139(6) 0.5148(4) 0.050(2) Uani 1 1 d . . .
C5 C 0.5205(9) 0.8177(5) 0.5077(4) 0.0427(19) Uani 1 1 d . . .
H5 H 0.5816 0.8077 0.5385 0.051 Uiso 1 1 calc R . .
C6 C 0.5401(7) 0.8358(4) 0.4566(4) 0.0362(17) Uani 1 1 d . . .
C7 C 0.6517(7) 0.8385(4) 0.4513(3) 0.0318(15) Uani 1 1 d . . .
H7 H 0.7088 0.8288 0.4840 0.038 Uiso 1 1 calc R . .
C8 C 0.7996(6) 0.8471(4) 0.4060(3) 0.0279(14) Uani 1 1 d . . .
H8 H 0.8192 0.7974 0.4090 0.033 Uiso 1 1 calc R . .
C9 C 0.8111(6) 0.8721(4) 0.3492(3) 0.0317(15) Uani 1 1 d . . .
H9A H 0.8158 0.9227 0.3491 0.038 Uiso 1 1 calc R . .
H9B H 0.8796 0.8534 0.3417 0.038 Uiso 1 1 calc R . .
C10 C 0.8769(6) 0.8836(4) 0.4552(3) 0.0314(15) Uani 1 1 d . . .
C11 C 0.9760(7) 0.8546(5) 0.4841(4) 0.0388(18) Uani 1 1 d . . .
H11 H 0.9935 0.8093 0.4753 0.047 Uiso 1 1 calc R . .
C12 C 1.0501(9) 0.8905(6) 0.5256(4) 0.052(2) Uani 1 1 d . . .
H12 H 1.1192 0.8704 0.5436 0.062 Uiso 1 1 calc R . .
C13 C 1.0246(10) 0.9558(6) 0.5413(5) 0.057(3) Uani 1 1 d . . .
H13 H 1.0744 0.9801 0.5705 0.068 Uiso 1 1 calc R . .
C14 C 0.9244(9) 0.9842(6) 0.5132(5) 0.053(2) Uani 1 1 d . . .
H14 H 0.9046 1.0283 0.5237 0.064 Uiso 1 1 calc R . .
C15 C 0.8531(8) 0.9498(5) 0.4702(4) 0.0435(19) Uani 1 1 d . . .
H15 H 0.7865 0.9714 0.4503 0.052 Uiso 1 1 calc R . .
C16 C 0.5818(7) 1.0309(5) 0.3098(4) 0.0406(19) Uani 1 1 d . . .
C17 C 0.6360(9) 1.0913(5) 0.3274(5) 0.051(2) Uani 1 1 d . . .
H17 H 0.7001 1.0906 0.3580 0.061 Uiso 1 1 calc R . .
C18 C 0.5992(9) 1.1541(5) 0.3012(5) 0.052(2) Uani 1 1 d . . .
H18 H 0.6382 1.1952 0.3141 0.062 Uiso 1 1 calc R . .
C19 C 0.5064(10) 1.1558(5) 0.2567(5) 0.054(2) Uani 1 1 d . . .
C20 C 0.4526(8) 1.0970(5) 0.2363(5) 0.048(2) Uani 1 1 d . . .
H20 H 0.3894 1.0994 0.2054 0.058 Uiso 1 1 calc R . .
C21 C 0.4884(7) 1.0318(4) 0.2601(4) 0.0348(16) Uani 1 1 d . . .
C22 C 0.4351(6) 0.9711(5) 0.2336(4) 0.0367(17) Uani 1 1 d . . .
H22 H 0.3766 0.9770 0.2007 0.044 Uiso 1 1 calc R . .
C23 C 0.4034(6) 0.8537(4) 0.2136(3) 0.0331(16) Uani 1 1 d . . .
H23 H 0.4387 0.8494 0.1815 0.040 Uiso 1 1 calc R . .
C24 C 0.4303(6) 0.7874(4) 0.2499(4) 0.0361(17) Uani 1 1 d . . .
H24A H 0.3805 0.7836 0.2753 0.043 Uiso 1 1 calc R . .
H24B H 0.4196 0.7465 0.2254 0.043 Uiso 1 1 calc R . .
C25 C 0.2810(6) 0.8636(4) 0.1897(3) 0.0340(16) Uani 1 1 d . . .
C26 C 0.2371(8) 0.8659(7) 0.1316(4) 0.056(3) Uani 1 1 d . . .
H26 H 0.2842 0.8601 0.1071 0.067 Uiso 1 1 calc R . .
C27 C 0.1270(8) 0.8764(8) 0.1103(5) 0.062(3) Uani 1 1 d . . .
H27 H 0.0983 0.8796 0.0708 0.075 Uiso 1 1 calc R . .
C28 C 0.0555(8) 0.8824(7) 0.1448(5) 0.058(3) Uani 1 1 d . . .
H28 H -0.0215 0.8893 0.1291 0.069 Uiso 1 1 calc R . .
C29 C 0.0966(7) 0.8783(6) 0.2010(5) 0.050(2) Uani 1 1 d . . .
H29 H 0.0477 0.8823 0.2248 0.059 Uiso 1 1 calc R . .
C30 C 0.2077(7) 0.8686(5) 0.2244(4) 0.0368(17) Uani 1 1 d . . .
H30 H 0.2349 0.8652 0.2640 0.044 Uiso 1 1 calc R . .
C31 C 0.4428(7) 0.7825(5) 0.0485(3) 0.0362(17) Uani 1 1 d . . .
C32 C 0.3469(8) 0.7541(7) 0.0118(4) 0.053(2) Uani 1 1 d . . .
H32 H 0.3382 0.7058 0.0097 0.063 Uiso 1 1 calc R . .
C33 C 0.2672(8) 0.7947(7) -0.0204(4) 0.055(3) Uani 1 1 d . . .
H33 H 0.2048 0.7742 -0.0453 0.066 Uiso 1 1 calc R . .
C34 C 0.2754(7) 0.8633(5) -0.0174(4) 0.046(2) Uani 1 1 d . . .
C35 C 0.3650(7) 0.8941(5) 0.0203(4) 0.0402(19) Uani 1 1 d . . .
H35 H 0.3685 0.9425 0.0238 0.048 Uiso 1 1 calc R . .
C36 C 0.4503(6) 0.8535(5) 0.0533(4) 0.0371(17) Uani 1 1 d . . .
C37 C 0.5352(7) 0.8887(5) 0.0946(4) 0.0369(17) Uani 1 1 d . . .
H37 H 0.5298 0.9371 0.0963 0.044 Uiso 1 1 calc R . .
C38 C 0.6893(6) 0.9019(4) 0.1743(3) 0.0315(15) Uani 1 1 d . . .
H38 H 0.6487 0.9093 0.2039 0.038 Uiso 1 1 calc R . .
C39 C 0.7912(7) 0.8568(4) 0.1996(3) 0.0333(16) Uani 1 1 d . . .
H39A H 0.8411 0.8557 0.1742 0.040 Uiso 1 1 calc R . .
H39B H 0.8327 0.8759 0.2362 0.040 Uiso 1 1 calc R . .
C40 C 0.7227(7) 0.9707(4) 0.1568(4) 0.0375(17) Uani 1 1 d . . .
C41 C 0.7199(10) 1.0271(6) 0.1937(6) 0.061(3) Uani 1 1 d . . .
H41 H 0.6929 1.0199 0.2261 0.074 Uiso 1 1 calc R . .
C42 C 0.7548(17) 1.0907(6) 0.1836(10) 0.106(7) Uani 1 1 d . . .
H42 H 0.7566 1.1273 0.2093 0.127 Uiso 1 1 calc R . .
C43 C 0.7893(14) 1.1005(7) 0.1321(8) 0.082(4) Uani 1 1 d . . .
H43 H 0.8101 1.1447 0.1223 0.098 Uiso 1 1 calc R . .
C44 C 0.7915(11) 1.0469(8) 0.0986(5) 0.068(4) Uani 1 1 d . . .
H44 H 0.8167 1.0541 0.0657 0.082 Uiso 1 1 calc R . .
C45 C 0.7589(9) 0.9807(6) 0.1092(5) 0.053(2) Uani 1 1 d . . .
H45 H 0.7617 0.9439 0.0844 0.063 Uiso 1 1 calc R . .
C46 C 0.8427(7) 0.7234(5) 0.0820(4) 0.0380(17) Uani 1 1 d . . .
C47 C 0.9197(10) 0.7518(6) 0.0546(5) 0.055(3) Uani 1 1 d . . .
H47 H 0.9113 0.7977 0.0416 0.067 Uiso 1 1 calc R . .
C48 C 1.0056(11) 0.7133(7) 0.0468(6) 0.066(3) Uani 1 1 d . . .
H48 H 1.0570 0.7334 0.0290 0.080 Uiso 1 1 calc R . .
C49 C 1.0201(8) 0.6471(6) 0.0638(5) 0.054(3) Uani 1 1 d . . .
C50 C 0.9439(9) 0.6172(6) 0.0875(4) 0.052(2) Uani 1 1 d . . .
H50 H 0.9517 0.5700 0.0972 0.063 Uiso 1 1 calc R . .
C51 C 0.8547(7) 0.6538(5) 0.0980(4) 0.0414(19) Uani 1 1 d . . .
C52 C 0.7764(7) 0.6181(5) 0.1205(4) 0.0388(18) Uani 1 1 d . . .
H52 H 0.7857 0.5700 0.1251 0.047 Uiso 1 1 calc R . .
C53 C 0.6253(6) 0.6021(4) 0.1619(3) 0.0301(14) Uani 1 1 d . . .
H53 H 0.6754 0.5812 0.1960 0.036 Uiso 1 1 calc R . .
C54 C 0.5442(6) 0.6503(4) 0.1819(3) 0.0283(14) Uani 1 1 d . . .
H54A H 0.4753 0.6558 0.1518 0.034 Uiso 1 1 calc R . .
H54B H 0.5248 0.6304 0.2151 0.034 Uiso 1 1 calc R . .
C55 C 0.5655(6) 0.5449(4) 0.1262(4) 0.0364(17) Uani 1 1 d . . .
C56 C 0.5793(8) 0.4771(6) 0.1449(6) 0.060(3) Uani 1 1 d . . .
H56 H 0.6244 0.4662 0.1811 0.072 Uiso 1 1 calc R . .
C57 C 0.5248(11) 0.4259(6) 0.1088(7) 0.066(3) Uani 1 1 d . . .
H57 H 0.5375 0.3797 0.1206 0.080 Uiso 1 1 calc R . .
C58 C 0.4570(13) 0.4378(8) 0.0596(7) 0.080(5) Uani 1 1 d . . .
H58 H 0.4176 0.4012 0.0380 0.096 Uiso 1 1 calc R . .
C59 C 0.4431(12) 0.5053(8) 0.0390(5) 0.070(4) Uani 1 1 d . . .
H59 H 0.3976 0.5145 0.0026 0.084 Uiso 1 1 calc R . .
C60 C 0.4972(9) 0.5586(6) 0.0728(5) 0.053(2) Uani 1 1 d . . .
H60 H 0.4876 0.6044 0.0595 0.063 Uiso 1 1 calc R . .
C61 C 0.7762(7) 0.4894(4) 0.3100(4) 0.0328(16) Uani 1 1 d . . .
C62 C 0.7166(8) 0.4284(5) 0.3138(4) 0.045(2) Uani 1 1 d . . .
H62 H 0.6733 0.4261 0.3404 0.054 Uiso 1 1 calc R . .
C63 C 0.7196(9) 0.3732(5) 0.2807(4) 0.047(2) Uani 1 1 d . . .
H63 H 0.6777 0.3335 0.2838 0.057 Uiso 1 1 calc R . .
C64 C 0.7851(9) 0.3753(4) 0.2417(4) 0.044(2) Uani 1 1 d . . .
C65 C 0.8465(8) 0.4334(4) 0.2370(4) 0.0397(18) Uani 1 1 d . . .
H65 H 0.8930 0.4336 0.2119 0.048 Uiso 1 1 calc R . .
C66 C 0.8398(7) 0.4923(4) 0.2698(3) 0.0308(15) Uani 1 1 d . . .
C67 C 0.8981(6) 0.5525(4) 0.2595(3) 0.0314(15) Uani 1 1 d . . .
H67 H 0.9415 0.5488 0.2330 0.038 Uiso 1 1 calc R . .
C68 C 0.9495(6) 0.6693(4) 0.2625(4) 0.0313(15) Uani 1 1 d . . .
H68 H 0.9044 0.6804 0.2238 0.038 Uiso 1 1 calc R . .
C69 C 0.9400(6) 0.7306(4) 0.3010(3) 0.0316(15) Uani 1 1 d . . .
H69A H 1.0006 0.7288 0.3358 0.038 Uiso 1 1 calc R . .
H69B H 0.9458 0.7742 0.2815 0.038 Uiso 1 1 calc R . .
C70 C 1.0653(6) 0.6562(4) 0.2591(4) 0.0357(17) Uani 1 1 d . . .
C71 C 1.1011(8) 0.6779(5) 0.2132(4) 0.046(2) Uani 1 1 d . . .
H71 H 1.0516 0.7017 0.1835 0.055 Uiso 1 1 calc R . .
C72 C 1.2083(10) 0.6651(7) 0.2102(5) 0.063(3) Uani 1 1 d . . .
H72 H 1.2316 0.6793 0.1780 0.076 Uiso 1 1 calc R . .
C73 C 1.2783(9) 0.6337(7) 0.2513(6) 0.063(3) Uani 1 1 d . . .
H73 H 1.3518 0.6260 0.2485 0.076 Uiso 1 1 calc R . .
C74 C 1.2480(8) 0.6110(7) 0.2998(6) 0.067(3) Uani 1 1 d . . .
H74 H 1.2994 0.5873 0.3288 0.080 Uiso 1 1 calc R . .
C75 C 1.1424(7) 0.6239(5) 0.3039(5) 0.045(2) Uani 1 1 d . . .
H75 H 1.1209 0.6113 0.3369 0.054 Uiso 1 1 calc R . .
C76 C 0.9745(6) 0.6587(4) 0.4556(3) 0.0314(15) Uani 1 1 d . . .
C77 C 1.0874(7) 0.6682(5) 0.4844(4) 0.043(2) Uani 1 1 d . . .
H77 H 1.1426 0.6600 0.4648 0.051 Uiso 1 1 calc R . .
C78 C 1.1201(9) 0.6886(5) 0.5392(5) 0.054(2) Uani 1 1 d . . .
H78 H 1.1967 0.6938 0.5567 0.064 Uiso 1 1 calc R . .
C79 C 1.0428(8) 0.7019(5) 0.5693(4) 0.047(2) Uani 1 1 d . . .
C80 C 0.9287(9) 0.6940(5) 0.5438(4) 0.045(2) Uani 1 1 d . . .
H80 H 0.8755 0.7033 0.5645 0.054 Uiso 1 1 calc R . .
C81 C 0.8947(6) 0.6723(4) 0.4877(4) 0.0332(16) Uani 1 1 d . . .
C82 C 0.7760(6) 0.6704(4) 0.4637(3) 0.0305(15) Uani 1 1 d . . .
H82 H 0.7292 0.6815 0.4875 0.037 Uiso 1 1 calc R . .
C83 C 0.6087(6) 0.6604(4) 0.3935(3) 0.0266(13) Uani 1 1 d . . .
H83 H 0.5884 0.7089 0.3992 0.032 Uiso 1 1 calc R . .
C84 C 0.5767(6) 0.6463(5) 0.3300(4) 0.0358(17) Uani 1 1 d . . .
H84A H 0.5642 0.5966 0.3233 0.043 Uiso 1 1 calc R . .
H84B H 0.5070 0.6705 0.3123 0.043 Uiso 1 1 calc R . .
C85 C 0.5450(7) 0.6152(5) 0.4232(3) 0.0364(17) Uani 1 1 d . . .
C86 C 0.4579(7) 0.6406(6) 0.4417(4) 0.047(2) Uani 1 1 d . . .
H86 H 0.4417 0.6881 0.4390 0.056 Uiso 1 1 calc R . .
C87 C 0.3909(11) 0.5944(9) 0.4652(6) 0.078(4) Uani 1 1 d . . .
H87 H 0.3285 0.6108 0.4767 0.093 Uiso 1 1 calc R . .
C88 C 0.4184(12) 0.5283(8) 0.4703(7) 0.081(4) Uani 1 1 d . . .
H88 H 0.3758 0.4983 0.4869 0.097 Uiso 1 1 calc R . .
C89 C 0.5055(13) 0.5018(7) 0.4527(7) 0.079(4) Uani 1 1 d . . .
H89 H 0.5235 0.4546 0.4577 0.094 Uiso 1 1 calc R . .
C90 C 0.5683(9) 0.5456(5) 0.4269(5) 0.052(2) Uani 1 1 d . . .
H90 H 0.6259 0.5275 0.4123 0.062 Uiso 1 1 calc R . .
C1N1 C 0.0909(8) 0.9309(5) 0.3684(5) 0.079(4) Uani 1 1 d D . .
H1N1 H 0.1333 0.9228 0.4057 0.095 Uiso 1 1 calc R . .
C2N1 C 0.2790(11) 0.0339(9) 0.3203(6) 0.118(8) Uani 1 1 d D . .
H2N1 H 0.2913 -0.0140 0.3251 0.141 Uiso 1 1 calc R . .
C3N1 C 0.1314(8) 0.4825(6) 0.1816(5) 0.073(4) Uani 1 1 d D . .
H3N1 H 0.1632 0.5252 0.1956 0.087 Uiso 1 1 calc R . .
C4N1 C 0.8198(8) 0.8387(6) 0.6077(5) 0.088(5) Uani 1 1 d D . .
H4N1 H 0.8810 0.8468 0.5922 0.106 Uiso 1 1 calc R . .
C5N1 C 0.0208(9) 0.1643(8) 0.0946(5) 0.085(5) Uani 1 1 d D . .
H5N1 H 0.0147 0.1380 0.0616 0.102 Uiso 1 1 calc R . .
C6N1 C 0.4556(12) 0.0911(7) 0.0915(6) 0.107(7) Uani 1 1 d D . .
H6N1 H 0.5338 0.0940 0.0982 0.129 Uiso 1 1 calc R . .
C1N2 C -0.0200(13) 1.0094(8) 0.3042(7) 0.109(7) Uani 1 1 d D . .
H1N2 H -0.0475 1.0564 0.3043 0.164 Uiso 1 1 calc R . .
H1N3 H -0.0829 0.9779 0.2935 0.164 Uiso 1 1 calc R . .
H1N4 H 0.0254 1.0057 0.2772 0.164 Uiso 1 1 calc R . .
C2N2 C 0.309(2) 0.1459(9) 0.3536(11) 0.149(10) Uani 1 1 d DU . .
H2N2 H 0.3491 0.1717 0.3866 0.224 Uiso 1 1 calc R . .
H2N3 H 0.2293 0.1545 0.3471 0.224 Uiso 1 1 calc R . .
H2N4 H 0.3336 0.1605 0.3207 0.224 Uiso 1 1 calc R . .
C3N2 C 0.158(3) 0.3699(11) 0.1514(15) 0.26(2) Uani 1 1 d DU . .
H3N5 H 0.2193 0.3405 0.1470 0.390 Uiso 1 1 calc R . .
H3N6 H 0.1051 0.3759 0.1150 0.390 Uiso 1 1 calc R . .
H3N7 H 0.1215 0.3487 0.1778 0.390 Uiso 1 1 calc R . .
C4N2 C 0.7226(19) 0.8714(15) 0.6736(11) 0.156(10) Uani 1 1 d DU . .
H4N5 H 0.7270 0.9054 0.7033 0.234 Uiso 1 1 calc R . .
H4N6 H 0.7261 0.8253 0.6896 0.234 Uiso 1 1 calc R . .
H4N7 H 0.6527 0.8770 0.6449 0.234 Uiso 1 1 calc R . .
C5N2 C 0.0741(19) 0.1713(14) 0.1943(6) 0.142(11) Uani 1 1 d D . .
H5N2 H 0.1076 0.1424 0.2267 0.213 Uiso 1 1 calc R . .
H5N3 H 0.0006 0.1862 0.1968 0.213 Uiso 1 1 calc R . .
H5N4 H 0.1211 0.2114 0.1941 0.213 Uiso 1 1 calc R . .
C6N2 C 0.2819(16) 0.1493(17) 0.0591(14) 0.208(17) Uani 1 1 d DU . .
H6N2 H 0.2564 0.1944 0.0438 0.312 Uiso 1 1 calc R . .
H6N3 H 0.2586 0.1415 0.0937 0.312 Uiso 1 1 calc R . .
H6N4 H 0.2498 0.1139 0.0315 0.312 Uiso 1 1 calc R . .
C1N3 C 0.0563(15) 1.0442(8) 0.3996(8) 0.106(6) Uani 1 1 d D . .
H1N5 H 0.0156 1.0853 0.3832 0.159 Uiso 1 1 calc R . .
H1N6 H 0.1349 1.0554 0.4139 0.159 Uiso 1 1 calc R . .
H1N7 H 0.0269 1.0276 0.4305 0.159 Uiso 1 1 calc R . .
C2N3 C 0.3988(18) 0.0478(19) 0.4127(8) 0.25(2) Uani 1 1 d DU . .
H2N5 H 0.4287 0.0849 0.4390 0.378 Uiso 1 1 calc R . .
H2N6 H 0.4600 0.0227 0.4036 0.378 Uiso 1 1 calc R . .
H2N7 H 0.3556 0.0166 0.4299 0.378 Uiso 1 1 calc R . .
C3N3 C 0.3158(12) 0.4470(13) 0.1829(9) 0.134(8) Uani 1 1 d DU . .
H3N2 H 0.3537 0.4062 0.1739 0.201 Uiso 1 1 calc R . .
H3N3 H 0.3451 0.4586 0.2226 0.201 Uiso 1 1 calc R . .
H3N4 H 0.3283 0.4854 0.1596 0.201 Uiso 1 1 calc R . .
C4N3 C 0.8859(19) 0.9344(10) 0.6703(10) 0.179(13) Uani 1 1 d DU . .
H4N2 H 0.8625 0.9577 0.7006 0.269 Uiso 1 1 calc R . .
H4N3 H 0.8863 0.9671 0.6402 0.269 Uiso 1 1 calc R . .
H4N4 H 0.9605 0.9157 0.6849 0.269 Uiso 1 1 calc R . .
C5N3 C 0.0979(16) 0.0641(9) 0.1446(11) 0.154(12) Uani 1 1 d D . .
H5N5 H 0.1287 0.0489 0.1834 0.231 Uiso 1 1 calc R . .
H5N6 H 0.1543 0.0598 0.1235 0.231 Uiso 1 1 calc R . .
H5N7 H 0.0338 0.0357 0.1271 0.231 Uiso 1 1 calc R . .
C6N3 C 0.441(2) 0.2089(9) 0.0580(9) 0.168(12) Uani 1 1 d DU . .
H6N5 H 0.3811 0.2412 0.0433 0.251 Uiso 1 1 calc R . .
H6N6 H 0.4832 0.2012 0.0298 0.251 Uiso 1 1 calc R . .
H6N7 H 0.4909 0.2277 0.0922 0.251 Uiso 1 1 calc R . .
N1 N 0.6821(5) 0.8531(3) 0.4057(3) 0.0283(12) Uani 1 1 d . . .
N2 N 0.4591(5) 0.9106(3) 0.2501(3) 0.0301(13) Uani 1 1 d . . .
N3 N 0.6173(5) 0.8601(3) 0.1290(3) 0.0311(13) Uani 1 1 d . . .
N4 N 0.6937(5) 0.6454(4) 0.1352(3) 0.0327(13) Uani 1 1 d . . .
N5 N 0.8962(5) 0.6104(3) 0.2833(3) 0.0283(12) Uani 1 1 d . . .
N6 N 0.7299(5) 0.6546(3) 0.4125(3) 0.0265(12) Uani 1 1 d . . .
N1N1 N 0.0440(6) 0.9927(4) 0.3579(4) 0.060(2) Uani 1 1 d D . .
N2N1 N 0.3298(8) 0.0758(8) 0.3629(5) 0.083(4) Uani 1 1 d D . .
N3N1 N 0.2006(9) 0.4338(7) 0.1721(5) 0.107(5) Uani 1 1 d D . .
N4N1 N 0.8115(8) 0.8807(6) 0.6491(5) 0.098(5) Uani 1 1 d D . .
N5N1 N 0.0643(8) 0.1337(7) 0.1446(5) 0.108(5) Uani 1 1 d D . .
N6N1 N 0.3973(11) 0.1464(5) 0.0707(4) 0.078(3) Uani 1 1 d D . .
O1 O 0.4547(5) 0.8668(4) 0.3600(3) 0.0455(15) Uani 1 1 d . . .
O2 O 0.7181(4) 0.8501(3) 0.3074(2) 0.0258(10) Uani 1 1 d . . .
O3 O 0.6159(5) 0.9737(3) 0.3348(3) 0.0414(14) Uani 1 1 d . . .
O4 O 0.5424(4) 0.7917(3) 0.2816(3) 0.0342(12) Uani 1 1 d . . .
O5 O 0.5194(5) 0.7411(3) 0.0766(2) 0.0400(13) Uani 1 1 d . . .
O6 O 0.7541(4) 0.7901(3) 0.2071(2) 0.0294(10) Uani 1 1 d . . .
O7 O 0.7627(6) 0.7645(3) 0.0901(3) 0.0443(14) Uani 1 1 d . . .
O8 O 0.5958(4) 0.7148(3) 0.1959(2) 0.0314(11) Uani 1 1 d . . .
O9 O 0.7690(5) 0.5396(3) 0.3436(2) 0.0337(11) Uani 1 1 d . . .
O10 O 0.8367(4) 0.7267(3) 0.3142(2) 0.0296(10) Uani 1 1 d . . .
O11 O 0.9493(5) 0.6367(3) 0.4047(2) 0.0370(12) Uani 1 1 d . . .
O12 O 0.6613(4) 0.6686(3) 0.3055(2) 0.0313(11) Uani 1 1 d . . .
O1N1 O 0.0851(7) 0.8847(5) 0.3359(4) 0.073(2) Uani 1 1 d D . .
O2N1 O 0.2194(11) 0.0534(12) 0.2768(6) 0.155(8) Uani 1 1 d D . .
O3N1 O 0.0334(6) 0.4769(5) 0.1739(4) 0.068(2) Uani 1 1 d D . .
O4N1 O 0.7607(7) 0.7923(5) 0.5874(4) 0.076(3) Uani 1 1 d D . .
O5N1 O -0.0107(11) 0.2225(8) 0.0894(6) 0.137(7) Uani 1 1 d D . .
O6N1 O 0.4180(13) 0.0379(6) 0.1025(5) 0.105(4) Uani 1 1 d D . .


_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 O4 2.007(5) . ?
Fe1 O6 2.017(5) . ?
Fe1 O12 2.021(6) . ?
Fe1 O8 2.024(6) . ?
Fe1 O10 2.036(5) . ?
Fe1 O2 2.045(5) . ?
Fe2 O1 1.931(6) . ?
Fe2 O3 1.937(6) . ?
Fe2 O4 1.982(6) . ?
Fe2 O2 2.011(5) . ?
Fe2 N2 2.133(7) . ?
Fe2 N1 2.153(7) . ?
Fe3 O5 1.933(6) . ?
Fe3 O7 1.937(6) . ?
Fe3 O8 1.999(6) . ?
Fe3 O6 2.036(6) . ?
Fe3 N3 2.142(7) . ?
Fe3 N4 2.155(7) . ?
Fe4 O9 1.944(6) . ?
Fe4 O11 1.945(6) . ?
Fe4 O12 1.998(5) . ?
Fe4 O10 2.005(6) . ?
Fe4 N5 2.138(6) . ?
Fe4 N6 2.169(6) . ?
I1 C4 2.086(9) . ?
I2 C19 2.085(10) . ?
I3 C34 2.084(9) . ?
I4 C49 2.118(11) . ?
I5 C64 2.088(9) . ?
I6 C79 2.093(10) . ?
C1 O1 1.297(12) . ?
C1 C2 1.405(13) . ?
C1 C6 1.466(14) . ?
C2 C3 1.370(15) . ?
C3 C4 1.370(17) . ?
C4 C5 1.347(15) . ?
C5 C6 1.388(12) . ?
C6 C7 1.433(11) . ?
C7 N1 1.304(10) . ?
C8 N1 1.471(9) . ?
C8 C10 1.522(10) . ?
C8 C9 1.522(11) . ?
C9 O2 1.411(9) . ?
C10 C11 1.384(11) . ?
C10 C15 1.398(12) . ?
C11 C12 1.384(13) . ?
C12 C13 1.395(17) . ?
C13 C14 1.384(17) . ?
C14 C15 1.375(14) . ?
C16 O3 1.295(12) . ?
C16 C17 1.374(13) . ?
C16 C21 1.461(13) . ?
C17 C18 1.409(14) . ?
C18 C19 1.379(16) . ?
C19 C20 1.362(15) . ?
C20 C21 1.426(12) . ?
C21 C22 1.434(12) . ?
C22 N2 1.262(12) . ?
C23 N2 1.489(10) . ?
C23 C25 1.505(11) . ?
C23 C24 1.562(13) . ?
C24 O4 1.423(9) . ?
C25 C26 1.398(13) . ?
C25 C30 1.404(11) . ?
C26 C27 1.357(14) . ?
C27 C28 1.384(16) . ?
C28 C29 1.352(16) . ?
C29 C30 1.374(12) . ?
C31 O5 1.309(11) . ?
C31 C36 1.394(13) . ?
C31 C32 1.417(12) . ?
C32 C33 1.359(16) . ?
C33 C34 1.345(17) . ?
C34 C35 1.397(13) . ?
C35 C36 1.409(12) . ?
C36 C37 1.444(12) . ?
C37 N3 1.282(11) . ?
C38 N3 1.486(11) . ?
C38 C40 1.504(10) . ?
C38 C39 1.542(11) . ?
C39 O6 1.412(10) . ?
C40 C45 1.373(14) . ?
C40 C41 1.434(16) . ?
C41 C42 1.360(17) . ?
C42 C43 1.45(2) . ?
C43 C44 1.34(2) . ?
C44 C45 1.400(16) . ?
C46 O7 1.336(11) . ?
C46 C51 1.413(14) . ?
C46 C47 1.421(12) . ?
C47 C48 1.362(17) . ?
C48 C49 1.357(19) . ?
C49 C50 1.367(15) . ?
C50 C51 1.402(14) . ?
C51 C52 1.421(12) . ?
C52 N4 1.294(11) . ?
C53 N4 1.470(10) . ?
C53 C55 1.499(11) . ?
C53 C54 1.550(10) . ?
C54 O8 1.418(8) . ?
C55 C60 1.400(15) . ?
C55 C56 1.400(15) . ?
C56 C57 1.395(17) . ?
C57 C58 1.31(2) . ?
C58 C59 1.41(2) . ?
C59 C60 1.396(15) . ?
C61 O9 1.302(10) . ?
C61 C66 1.418(12) . ?
C61 C62 1.421(11) . ?
C62 C63 1.358(14) . ?
C63 C64 1.411(14) . ?
C64 C65 1.391(13) . ?
C65 C66 1.422(11) . ?
C66 C67 1.438(11) . ?
C67 N5 1.278(10) . ?
C68 N5 1.484(10) . ?
C68 C70 1.491(10) . ?
C68 C69 1.550(11) . ?
C69 O10 1.410(9) . ?
C70 C71 1.383(13) . ?
C70 C75 1.416(14) . ?
C71 C72 1.382(15) . ?
C72 C73 1.31(2) . ?
C73 C74 1.41(2) . ?
C74 C75 1.372(13) . ?
C76 O11 1.284(10) . ?
C76 C77 1.421(11) . ?
C76 C81 1.446(11) . ?
C77 C78 1.366(15) . ?
C78 C79 1.382(17) . ?
C79 C80 1.413(14) . ?
C80 C81 1.405(12) . ?
C81 C82 1.451(11) . ?
C82 N6 1.284(10) . ?
C83 N6 1.471(9) . ?
C83 C85 1.498(11) . ?
C83 C84 1.538(11) . ?
C84 O12 1.411(9) . ?
C85 C86 1.372(12) . ?
C85 C90 1.390(14) . ?
C86 C87 1.448(16) . ?
C87 C88 1.33(2) . ?
C88 C89 1.37(2) . ?
C89 C90 1.414(15) . ?
C1N1 O1N1 1.197(10) . ?
C1N1 N1N1 1.339(10) . ?
C2N1 O2N1 1.201(11) . ?
C2N1 N2N1 1.356(11) . ?
C3N1 O3N1 1.195(10) . ?
C3N1 N3N1 1.346(11) . ?
C4N1 O4N1 1.197(10) . ?
C4N1 N4N1 1.332(10) . ?
C5N1 O5N1 1.199(11) . ?
C5N1 N5N1 1.353(11) . ?
C6N1 O6N1 1.200(11) . ?
C6N1 N6N1 1.331(11) . ?
C1N2 N1N1 1.401(14) . ?
C2N2 N2N1 1.403(15) . ?
C3N2 N3N1 1.398(15) . ?
C4N2 N4N1 1.402(14) . ?
C5N2 N5N1 1.405(15) . ?
C6N2 N6N1 1.397(15) . ?
C1N3 N1N1 1.418(13) . ?
C2N3 N2N1 1.418(14) . ?
C3N3 N3N1 1.420(13) . ?
C4N3 N4N1 1.411(13) . ?
C5N3 N5N1 1.424(13) . ?
C6N3 N6N1 1.406(13) . ?

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
O4 Fe1 O6 125.5(2) . . ?
O4 Fe1 O12 88.5(2) . . ?
O6 Fe1 O12 138.7(2) . . ?
O4 Fe1 O8 88.2(2) . . ?
O6 Fe1 O8 73.6(2) . . ?
O12 Fe1 O8 86.4(2) . . ?
O4 Fe1 O10 138.2(2) . . ?
O6 Fe1 O10 89.8(2) . . ?
O12 Fe1 O10 73.5(2) . . ?
O8 Fe1 O10 126.6(2) . . ?
O4 Fe1 O2 73.0(2) . . ?
O6 Fe1 O2 89.9(2) . . ?
O12 Fe1 O2 125.5(2) . . ?
O8 Fe1 O2 141.2(2) . . ?
O10 Fe1 O2 87.1(2) . . ?
O1 Fe2 O3 105.1(3) . . ?
O1 Fe2 O4 93.7(3) . . ?
O3 Fe2 O4 154.4(3) . . ?
O1 Fe2 O2 154.1(3) . . ?
O3 Fe2 O2 94.2(2) . . ?
O4 Fe2 O2 74.3(2) . . ?
O1 Fe2 N2 89.0(3) . . ?
O3 Fe2 N2 85.4(3) . . ?
O4 Fe2 N2 77.7(3) . . ?
O2 Fe2 N2 110.0(2) . . ?
O1 Fe2 N1 86.0(2) . . ?
O3 Fe2 N1 91.2(3) . . ?
O4 Fe2 N1 107.5(2) . . ?
O2 Fe2 N1 76.3(2) . . ?
N2 Fe2 N1 173.0(2) . . ?
O5 Fe3 O7 101.9(3) . . ?
O5 Fe3 O8 94.8(3) . . ?
O7 Fe3 O8 155.9(3) . . ?
O5 Fe3 O6 155.9(3) . . ?
O7 Fe3 O6 96.1(3) . . ?
O8 Fe3 O6 73.8(2) . . ?
O5 Fe3 N3 86.1(3) . . ?
O7 Fe3 N3 91.6(3) . . ?
O8 Fe3 N3 106.9(2) . . ?
O6 Fe3 N3 77.4(2) . . ?
O5 Fe3 N4 92.3(3) . . ?
O7 Fe3 N4 86.4(3) . . ?
O8 Fe3 N4 75.5(2) . . ?
O6 Fe3 N4 104.7(2) . . ?
N3 Fe3 N4 177.3(3) . . ?
O9 Fe4 O11 102.7(3) . . ?
O9 Fe4 O12 94.6(2) . . ?
O11 Fe4 O12 155.4(2) . . ?
O9 Fe4 O10 156.0(2) . . ?
O11 Fe4 O10 94.8(3) . . ?
O12 Fe4 O10 74.7(2) . . ?
O9 Fe4 N5 86.5(2) . . ?
O11 Fe4 N5 92.0(2) . . ?
O12 Fe4 N5 106.6(2) . . ?
O10 Fe4 N5 76.5(2) . . ?
O9 Fe4 N6 90.7(2) . . ?
O11 Fe4 N6 86.2(2) . . ?
O12 Fe4 N6 76.1(2) . . ?
O10 Fe4 N6 106.9(2) . . ?
N5 Fe4 N6 176.3(2) . . ?
O1 C1 C2 121.6(9) . . ?
O1 C1 C6 122.5(8) . . ?
C2 C1 C6 115.8(9) . . ?
C3 C2 C1 123.5(10) . . ?
C4 C3 C2 118.3(9) . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 I1 118.4(8) . . ?
C3 C4 I1 119.6(7) . . ?
C4 C5 C6 121.8(9) . . ?
C5 C6 C7 119.3(9) . . ?
C5 C6 C1 118.2(8) . . ?
C7 C6 C1 122.4(8) . . ?
N1 C7 C6 125.9(8) . . ?
N1 C8 C10 113.4(6) . . ?
N1 C8 C9 107.2(6) . . ?
C10 C8 C9 113.2(6) . . ?
O2 C9 C8 108.8(6) . . ?
C11 C10 C15 117.8(8) . . ?
C11 C10 C8 121.4(7) . . ?
C15 C10 C8 120.7(7) . . ?
C12 C11 C10 121.1(9) . . ?
C11 C12 C13 120.8(10) . . ?
C14 C13 C12 118.0(9) . . ?
C15 C14 C13 121.2(10) . . ?
C14 C15 C10 121.1(9) . . ?
O3 C16 C17 121.0(8) . . ?
O3 C16 C21 120.3(7) . . ?
C17 C16 C21 118.6(9) . . ?
C16 C17 C18 121.7(10) . . ?
C19 C18 C17 119.7(9) . . ?
C20 C19 C18 120.7(9) . . ?
C20 C19 I2 119.5(8) . . ?
C18 C19 I2 119.8(8) . . ?
C19 C20 C21 121.9(9) . . ?
C20 C21 C22 119.3(8) . . ?
C20 C21 C16 117.1(8) . . ?
C22 C21 C16 123.6(8) . . ?
N2 C22 C21 125.6(8) . . ?
N2 C23 C25 114.3(6) . . ?
N2 C23 C24 105.9(7) . . ?
C25 C23 C24 112.4(7) . . ?
O4 C24 C23 107.7(6) . . ?
C26 C25 C30 118.3(8) . . ?
C26 C25 C23 120.0(7) . . ?
C30 C25 C23 121.7(7) . . ?
C27 C26 C25 119.8(9) . . ?
C26 C27 C28 121.5(10) . . ?
C29 C28 C27 119.1(9) . . ?
C28 C29 C30 121.3(9) . . ?
C29 C30 C25 119.8(8) . . ?
O5 C31 C36 123.0(7) . . ?
O5 C31 C32 118.9(9) . . ?
C36 C31 C32 118.1(9) . . ?
C33 C32 C31 121.3(11) . . ?
C34 C33 C32 121.0(10) . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 I3 120.1(7) . . ?
C35 C34 I3 119.7(7) . . ?
C34 C35 C36 120.1(9) . . ?
C31 C36 C35 119.1(8) . . ?
C31 C36 C37 123.8(8) . . ?
C35 C36 C37 116.7(9) . . ?
N3 C37 C36 125.4(8) . . ?
N3 C38 C40 115.8(7) . . ?
N3 C38 C39 105.7(7) . . ?
C40 C38 C39 111.5(6) . . ?
O6 C39 C38 108.4(6) . . ?
C45 C40 C41 119.9(9) . . ?
C45 C40 C38 123.0(9) . . ?
C41 C40 C38 117.0(8) . . ?
C42 C41 C40 121.7(12) . . ?
C41 C42 C43 117.4(13) . . ?
C44 C43 C42 119.5(11) . . ?
C43 C44 C45 123.8(11) . . ?
C40 C45 C44 117.7(11) . . ?
O7 C46 C51 124.7(7) . . ?
O7 C46 C47 117.2(9) . . ?
C51 C46 C47 118.1(8) . . ?
C48 C47 C46 120.2(11) . . ?
C49 C48 C47 122.1(10) . . ?
C48 C49 C50 119.2(11) . . ?
C48 C49 I4 121.5(8) . . ?
C50 C49 I4 119.2(9) . . ?
C49 C50 C51 122.0(11) . . ?
C50 C51 C46 118.3(9) . . ?
C50 C51 C52 118.5(9) . . ?
C46 C51 C52 123.1(8) . . ?
N4 C52 C51 125.7(8) . . ?
N4 C53 C55 115.2(7) . . ?
N4 C53 C54 107.0(6) . . ?
C55 C53 C54 111.8(6) . . ?
O8 C54 C53 108.9(6) . . ?
C60 C55 C56 119.0(9) . . ?
C60 C55 C53 120.2(8) . . ?
C56 C55 C53 120.8(9) . . ?
C57 C56 C55 118.0(13) . . ?
C58 C57 C56 124.0(13) . . ?
C57 C58 C59 119.3(12) . . ?
C60 C59 C58 119.2(13) . . ?
C59 C60 C55 120.4(12) . . ?
O9 C61 C66 123.7(7) . . ?
O9 C61 C62 117.9(7) . . ?
C66 C61 C62 118.4(7) . . ?
C63 C62 C61 122.1(9) . . ?
C62 C63 C64 119.7(9) . . ?
C65 C64 C63 120.4(8) . . ?
C65 C64 I5 119.3(7) . . ?
C63 C64 I5 120.2(6) . . ?
C64 C65 C66 120.1(8) . . ?
C61 C66 C65 119.2(7) . . ?
C61 C66 C67 123.6(7) . . ?
C65 C66 C67 117.2(7) . . ?
N5 C67 C66 125.1(7) . . ?
N5 C68 C70 114.3(6) . . ?
N5 C68 C69 106.1(6) . . ?
C70 C68 C69 113.1(7) . . ?
O10 C69 C68 108.5(6) . . ?
C71 C70 C75 118.5(8) . . ?
C71 C70 C68 120.8(9) . . ?
C75 C70 C68 120.6(8) . . ?
C72 C71 C70 120.4(11) . . ?
C73 C72 C71 120.5(11) . . ?
C72 C73 C74 122.2(10) . . ?
C75 C74 C73 118.2(13) . . ?
C74 C75 C70 120.1(11) . . ?
O11 C76 C77 119.9(8) . . ?
O11 C76 C81 124.3(7) . . ?
C77 C76 C81 115.8(8) . . ?
C78 C77 C76 122.9(9) . . ?
C77 C78 C79 120.7(10) . . ?
C78 C79 C80 120.2(9) . . ?
C78 C79 I6 121.6(7) . . ?
C80 C79 I6 118.1(8) . . ?
C81 C80 C79 119.3(9) . . ?
C80 C81 C76 121.1(8) . . ?
C80 C81 C82 115.6(7) . . ?
C76 C81 C82 123.1(7) . . ?
N6 C82 C81 124.3(7) . . ?
N6 C83 C85 115.4(6) . . ?
N6 C83 C84 107.0(6) . . ?
C85 C83 C84 111.0(6) . . ?
O12 C84 C83 110.5(6) . . ?
C86 C85 C90 120.1(8) . . ?
C86 C85 C83 120.8(8) . . ?
C90 C85 C83 118.7(7) . . ?
C85 C86 C87 119.6(11) . . ?
C88 C87 C86 118.8(11) . . ?
C87 C88 C89 122.7(11) . . ?
C88 C89 C90 119.3(13) . . ?
C85 C90 C89 119.4(10) . . ?
O1N1 C1N1 N1N1 127.1(11) . . ?
O2N1 C2N1 N2N1 124.1(15) . . ?
O3N1 C3N1 N3N1 125.7(11) . . ?
O4N1 C4N1 N4N1 128.8(10) . . ?
O5N1 C5N1 N5N1 124.2(12) . . ?
O6N1 C6N1 N6N1 125.7(13) . . ?
C7 N1 C8 119.1(7) . . ?
C7 N1 Fe2 126.9(5) . . ?
C8 N1 Fe2 113.9(5) . . ?
C22 N2 C23 117.9(7) . . ?
C22 N2 Fe2 127.8(6) . . ?
C23 N2 Fe2 114.2(5) . . ?
C37 N3 C38 119.2(7) . . ?
C37 N3 Fe3 126.5(6) . . ?
C38 N3 Fe3 114.1(5) . . ?
C52 N4 C53 118.9(7) . . ?
C52 N4 Fe3 126.1(6) . . ?
C53 N4 Fe3 114.5(5) . . ?
C67 N5 C68 117.8(6) . . ?
C67 N5 Fe4 127.2(5) . . ?
C68 N5 Fe4 114.8(5) . . ?
C82 N6 C83 117.6(6) . . ?
C82 N6 Fe4 127.1(5) . . ?
C83 N6 Fe4 114.5(5) . . ?
C1N1 N1N1 C1N2 120.6(10) . . ?
C1N1 N1N1 C1N3 122.7(11) . . ?
C1N2 N1N1 C1N3 116.7(12) . . ?
C2N1 N2N1 C2N2 115.7(12) . . ?
C2N1 N2N1 C2N3 120.0(15) . . ?
C2N2 N2N1 C2N3 124.4(18) . . ?
C3N1 N3N1 C3N2 119.8(14) . . ?
C3N1 N3N1 C3N3 120.2(13) . . ?
C3N2 N3N1 C3N3 120.0(18) . . ?
C4N1 N4N1 C4N2 118.2(12) . . ?
C4N1 N4N1 C4N3 124.7(14) . . ?
C4N2 N4N1 C4N3 117.1(17) . . ?
C5N1 N5N1 C5N2 119.3(12) . . ?
C5N1 N5N1 C5N3 118.2(12) . . ?
C5N2 N5N1 C5N3 122.5(15) . . ?
C6N1 N6N1 C6N2 123.2(14) . . ?
C6N1 N6N1 C6N3 125.6(14) . . ?
C6N2 N6N1 C6N3 111.2(19) . . ?
C1 O1 Fe2 136.0(6) . . ?
C9 O2 Fe2 111.7(4) . . ?
C9 O2 Fe1 130.2(5) . . ?
Fe2 O2 Fe1 104.9(2) . . ?
C16 O3 Fe2 136.9(6) . . ?
C24 O4 Fe2 112.9(5) . . ?
C24 O4 Fe1 132.8(5) . . ?
Fe2 O4 Fe1 107.5(2) . . ?
C31 O5 Fe3 134.7(6) . . ?
C39 O6 Fe1 127.3(5) . . ?
C39 O6 Fe3 111.0(5) . . ?
Fe1 O6 Fe3 105.6(2) . . ?
C46 O7 Fe3 131.4(6) . . ?
C54 O8 Fe3 112.5(4) . . ?
C54 O8 Fe1 133.9(5) . . ?
Fe3 O8 Fe1 106.7(2) . . ?
C61 O9 Fe4 133.2(5) . . ?
C69 O10 Fe4 112.3(4) . . ?
C69 O10 Fe1 129.1(5) . . ?
Fe4 O10 Fe1 105.4(2) . . ?
C76 O11 Fe4 132.9(5) . . ?
C84 O12 Fe4 113.3(5) . . ?
C84 O12 Fe1 132.2(5) . . ?
Fe4 O12 Fe1 106.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.228
_database_code_depnum_ccdc_archive 'CCDC 941224'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5R
_refine_special_details          
; 
 restraints used in the refinement:
REM L1 t-Bu splits into two parts, A and B
DFIX 1.52 0.01 C5A C6A C5A C7A C5A C8A C4 C5A
DFIX 2.47 0.02 C6A C7A C7A C8A C8A C6A
DFIX 2.48 0.02 C4 C6A C4 C7A C4 C8A
DFIX 1.52 0.01 C5B C6B C5B C7B C5B C8B C4 C5B
DFIX 2.47 0.02 C6B C7B C7B C8B C8B C6B
DFIX 2.48 0.02 C4 C6B C4 C7B C4 C8B
EADP C5A C5B
EADP C6A C6B
EADP C7A C7B
EADP C8A C8B
ISOR C5A C6A C7A C8A C5B C6B C7B C8B
REM L2
DFIX 1.52 0.01 C24 C25 C24 C26 C24 C27 C23 C24
DFIX 2.47 0.02 C25 C26 C26 C27 C27 C25
DFIX 2.48 0.02 C23 C25 C23 C26 C23 C27
ISOR C25 C26 C27
REM L3
DFIX 1.52 0.01 C43 C44 C43 C45 C43 C46 C42 C43
DFIX 2.47 0.02 C44 C45 C45 C46 C46 C44
DFIX 2.48 0.02 C42 C44 C42 C45 C42 C46
REM Phenyl C52 to C57 splits into two positions
SIMU C52A C53A C54A C55A C56A C57A C52B C53B C54B C55B C56B C57B
DELU C52A C53A C54A C55A C56A C57A C52B C53B C54B C55B C56B C57B
REM L4
DFIX 1.52 0.01 C62 C63 C62 C64 C62 C65 C61 C62
DFIX 2.47 0.02 C63 C64 C64 C65 C65 C63
DFIX 2.48 0.02 C61 C63 C61 C64 C61 C65
REM L5
DFIX 1.52 0.01 C81 C82 C81 C83 C81 C84 C80 C81
DFIX 2.47 0.02 C82 C83 C83 C84 C84 C82
DFIX 2.48 0.02 C80 C82 C80 C83 C80 C84
ISOR C83 C84 C85
REM L6
DFIX 1.52 0.01 C100 C101 C100 C102 C100 C103 C99 C100
DFIX 2.47 0.02 C101 C102 C102 C103 C103 C101
DFIX 2.48 0.02 C99 C101 C99 C102 C99 C103
ISOR C101 C102 C103 C104
REM DMA
ISOR O1N C6N4
REM DFIX for DMA solvent molecules 1, 2 and 3
DFIX 1.23 O1N C1N1 O2N C2N1 O3N C3N1
DFIX 1.37 C1N1 N1N C2N1 N2N C3N1 N3N
DFIX 1.50 C1N1 C1N2 C2N1 C2N2 C3N1 C3N2
DFIX 1.43 N1N C1N3 N1N C1N4 N2N C2N3 N2N C2N4 N3N C3N3 N3N C3N4
DFIX 2.38 O1N C1N2 O2N C2N2 O3N C3N2
DFIX 2.27 O1N N1N O2N N2N O3N N3N
DFIX 2.44 C1N2 N1N C2N2 N2N C3N2 N3N
DFIX 2.41 C1N1 C1N3 C2N1 C2N3 C3N1 C3N3
DFIX 2.48 C1N1 C1N4 C2N1 C2N4 C3N1 C3N4
DFIX 2.43 C1N3 C1N4 C2N3 C2N4 C3N3 C3N4
FLAT O1N N1N C1N1 C1N2 C1N3 C1N4
FLAT O2N N2N C2N1 C2N2 C2N3 C2N4
FLAT O3N N3N C3N1 C3N2 C3N3 C3N4
REM DFIX for DMA solvent molecules 4, 5 and 6
DFIX 1.23 O4N C4N1 O5N C5N1 O6N C6N1
DFIX 1.37 C4N1 N4N C5N1 N5N C6N1 N6N
DFIX 1.50 C4N1 C4N2 C5N1 C5N2 C6N1 C6N2
DFIX 1.43 N4N C4N3 N4N C4N4 N5N C5N3 N5N C5N4 N6N C6N3 N6N C6N4
DFIX 2.38 O4N C4N2 O5N C5N2 O6N C6N2
DFIX 2.27 O4N N4N O5N N5N O6N N6N
DFIX 2.44 C4N2 N4N C5N2 N5N C6N2 N6N
DFIX 2.41 C4N1 C4N3 C5N1 C5N3 C6N1 C6N3
DFIX 2.48 C4N1 C4N4 C5N1 C5N4 C6N1 C6N4
DFIX 2.43 C4N3 C4N4 C5N3 C5N4 C6N3 C6N4
FLAT O4N N4N C4N1 C4N2 C4N3 C4N4
FLAT O5N N5N C5N1 C5N2 C5N3 C5N4
FLAT O6N N6N C6N1 C6N2 C6N3 C6N4

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


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe4L6-tBu(R)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H180 Fe4 N12 O18'
_chemical_formula_weight         2518.34
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   17.7804(3)
_cell_length_b                   21.4247(4)
_cell_length_c                   18.2283(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.988(2)
_cell_angle_gamma                90.00
_cell_volume                     6939.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    20350
_cell_measurement_theta_min      3.2670
_cell_measurement_theta_max      27.1320

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            48179
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         26.02
_reflns_number_total             25359
_reflns_number_gt                21372
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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  'SHELX-97 (Sheldrick, 1997)'



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1012P)²+5.0925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(13)
_refine_ls_number_reflns         25359
_refine_ls_number_parameters     1587
_refine_ls_number_restraints     449
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67756(3) 0.09886(3) 0.78772(3) 0.03158(14) Uani 1 1 d . . .
Fe2 Fe 0.84046(3) 0.06795(3) 0.72341(3) 0.03652(15) Uani 1 1 d . . .
Fe3 Fe 0.66774(3) 0.23944(3) 0.85120(3) 0.03376(15) Uani 1 1 d . . .
Fe4 Fe 0.53946(3) 0.00228(3) 0.78206(4) 0.03748(16) Uani 1 1 d . . .
O1 O 0.92086(17) 0.01250(17) 0.7556(2) 0.0465(8) Uani 1 1 d . . .
O2 O 0.73430(16) 0.09229(17) 0.69521(16) 0.0403(7) Uani 1 1 d . . .
N1 N 0.8005(2) -0.0085(2) 0.6573(2) 0.0396(9) Uani 1 1 d . . .
C1 C 0.9341(3) -0.0469(3) 0.7462(3) 0.0470(12) Uani 1 1 d . A .
C2 C 0.9980(3) -0.0755(3) 0.7811(4) 0.0597(16) Uani 1 1 d . . .
H2A H 1.0301 -0.0511 0.8124 0.072 Uiso 1 1 calc R . .
C3 C 1.0147(4) -0.1367(3) 0.7708(4) 0.074(2) Uani 1 1 d . A .
H3A H 1.0593 -0.1529 0.7938 0.089 Uiso 1 1 calc R . .
C4 C 0.9689(4) -0.1774(3) 0.7279(4) 0.0733(19) Uani 1 1 d D . .
C5A C 0.9995(6) -0.2420(4) 0.7073(6) 0.086(5) Uani 0.601(8) 1 d PDU A 1
C6A C 1.0711(7) -0.2406(6) 0.6631(7) 0.103(4) Uani 0.601(8) 1 d PDU A 1
H6AA H 1.0868 -0.2834 0.6524 0.155 Uiso 0.601(8) 1 calc PR A 1
H6AB H 1.1112 -0.2193 0.6916 0.155 Uiso 0.601(8) 1 calc PR A 1
H6AC H 1.0611 -0.2181 0.6170 0.155 Uiso 0.601(8) 1 calc PR A 1
C7A C 1.0194(12) -0.2762(6) 0.7786(8) 0.114(7) Uani 0.601(8) 1 d PDU A 1
H7AA H 1.0388 -0.3178 0.7674 0.170 Uiso 0.601(8) 1 calc PR A 1
H7AB H 0.9744 -0.2802 0.8077 0.170 Uiso 0.601(8) 1 calc PR A 1
H7AC H 1.0579 -0.2526 0.8065 0.170 Uiso 0.601(8) 1 calc PR A 1
C8A C 0.9417(7) -0.2776(5) 0.6602(7) 0.083(3) Uani 0.601(8) 1 d PDU A 1
H8AA H 0.9619 -0.3187 0.6479 0.125 Uiso 0.601(8) 1 calc PR A 1
H8AB H 0.9305 -0.2542 0.6149 0.125 Uiso 0.601(8) 1 calc PR A 1
H8AC H 0.8955 -0.2828 0.6873 0.125 Uiso 0.601(8) 1 calc PR A 1
C5B C 0.9803(9) -0.2480(5) 0.7316(9) 0.086(5) Uani 0.399(8) 1 d PDU A 2
C6B C 0.9951(14) -0.2669(9) 0.6532(9) 0.103(4) Uani 0.399(8) 1 d PDU A 2
H6BA H 1.0035 -0.3120 0.6509 0.155 Uiso 0.399(8) 1 calc PR A 2
H6BB H 1.0398 -0.2450 0.6365 0.155 Uiso 0.399(8) 1 calc PR A 2
H6BC H 0.9516 -0.2558 0.6214 0.155 Uiso 0.399(8) 1 calc PR A 2
C7B C 1.0484(12) -0.2623(11) 0.7816(15) 0.114(7) Uani 0.399(8) 1 d PDU A 2
H7BA H 1.0558 -0.3076 0.7843 0.170 Uiso 0.399(8) 1 calc PR A 2
H7BB H 1.0401 -0.2459 0.8308 0.170 Uiso 0.399(8) 1 calc PR A 2
H7BC H 1.0932 -0.2427 0.7618 0.170 Uiso 0.399(8) 1 calc PR A 2
C8B C 0.9141(9) -0.2848(7) 0.7594(10) 0.083(3) Uani 0.399(8) 1 d PDU A 2
H8BA H 0.9266 -0.3294 0.7604 0.125 Uiso 0.399(8) 1 calc PR A 2
H8BB H 0.8699 -0.2780 0.7267 0.125 Uiso 0.399(8) 1 calc PR A 2
H8BC H 0.9030 -0.2709 0.8091 0.125 Uiso 0.399(8) 1 calc PR A 2
C9 C 0.9077(3) -0.1502(3) 0.6943(3) 0.0601(15) Uani 1 1 d . A .
H9A H 0.8758 -0.1758 0.6641 0.072 Uiso 1 1 calc R . .
C10 C 0.8885(3) -0.0875(3) 0.7013(3) 0.0453(12) Uani 1 1 d . . .
C11 C 0.8236(3) -0.0649(3) 0.6601(3) 0.0425(11) Uani 1 1 d . A .
H11A H 0.7953 -0.0948 0.6323 0.051 Uiso 1 1 calc R . .
C12 C 0.7320(3) 0.0054(3) 0.6118(2) 0.0420(11) Uani 1 1 d . . .
H12A H 0.6896 -0.0209 0.6290 0.050 Uiso 1 1 calc R . .
C13 C 0.7123(3) 0.0750(3) 0.6237(2) 0.0430(11) Uani 1 1 d . . .
H13A H 0.7386 0.1013 0.5880 0.052 Uiso 1 1 calc R . .
H13B H 0.6574 0.0814 0.6159 0.052 Uiso 1 1 calc R . .
C14 C 0.7432(4) -0.0078(3) 0.5315(3) 0.0609(16) Uani 1 1 d . . .
C15 C 0.8012(4) 0.0219(4) 0.4953(3) 0.0715(19) Uani 1 1 d . . .
H15A H 0.8334 0.0492 0.5229 0.086 Uiso 1 1 calc R . .
C16 C 0.8144(5) 0.0139(5) 0.4214(4) 0.091(3) Uani 1 1 d . . .
H16A H 0.8544 0.0348 0.3985 0.109 Uiso 1 1 calc R . .
C17 C 0.7697(5) -0.0236(5) 0.3851(5) 0.089(2) Uani 1 1 d . . .
H17A H 0.7762 -0.0272 0.3338 0.107 Uiso 1 1 calc R . .
C18 C 0.7158(6) -0.0571(6) 0.4136(5) 0.107(3) Uani 1 1 d . . .
H18A H 0.6885 -0.0866 0.3843 0.129 Uiso 1 1 calc R . .
C19 C 0.6982(5) -0.0484(5) 0.4926(4) 0.097(3) Uani 1 1 d . . .
H19A H 0.6580 -0.0699 0.5145 0.116 Uiso 1 1 calc R . .
O3 O 0.88355(19) 0.11255(19) 0.64242(18) 0.0490(9) Uani 1 1 d . . .
O4 O 0.78200(16) 0.06385(16) 0.81565(15) 0.0347(6) Uani 1 1 d . . .
N2 N 0.8889(2) 0.13984(18) 0.79053(19) 0.0332(8) Uani 1 1 d . . .
C20 C 0.9219(3) 0.1643(3) 0.6363(3) 0.0447(11) Uani 1 1 d . . .
C21 C 0.9422(4) 0.1862(4) 0.5667(3) 0.0690(18) Uani 1 1 d . . .
H21A H 0.9275 0.1629 0.5243 0.083 Uiso 1 1 calc R . .
C22 C 0.9825(4) 0.2400(4) 0.5584(3) 0.0671(17) Uani 1 1 d . . .
H22A H 0.9950 0.2522 0.5102 0.081 Uiso 1 1 calc R . .
C23 C 1.0059(3) 0.2774(3) 0.6163(3) 0.0566(14) Uani 1 1 d D . .
C24 C 1.0463(4) 0.3387(3) 0.6060(4) 0.0745(19) Uani 1 1 d D . .
C25 C 0.9871(6) 0.3885(5) 0.5881(12) 0.289(15) Uani 1 1 d DU . .
H25A H 1.0120 0.4288 0.5811 0.434 Uiso 1 1 calc R . .
H25B H 0.9526 0.3917 0.6286 0.434 Uiso 1 1 calc R . .
H25C H 0.9589 0.3769 0.5430 0.434 Uiso 1 1 calc R . .
C26 C 1.1002(6) 0.3347(5) 0.5443(5) 0.144(5) Uani 1 1 d DU . .
H26A H 1.1379 0.3024 0.5555 0.216 Uiso 1 1 calc R . .
H26B H 1.1253 0.3750 0.5386 0.216 Uiso 1 1 calc R . .
H26C H 1.0724 0.3241 0.4986 0.216 Uiso 1 1 calc R . .
C27 C 1.0895(9) 0.3598(7) 0.6740(5) 0.217(10) Uani 1 1 d DU . .
H27A H 1.1289 0.3292 0.6867 0.326 Uiso 1 1 calc R . .
H27B H 1.0552 0.3635 0.7147 0.326 Uiso 1 1 calc R . .
H27C H 1.1127 0.4005 0.6649 0.326 Uiso 1 1 calc R . .
C28 C 0.9853(3) 0.2575(3) 0.6852(3) 0.0498(13) Uani 1 1 d . . .
H28A H 0.9988 0.2825 0.7266 0.060 Uiso 1 1 calc R . .
C29 C 0.9452(3) 0.2016(2) 0.6964(3) 0.0406(11) Uani 1 1 d . . .
C30 C 0.9275(2) 0.1869(2) 0.7700(3) 0.0375(10) Uani 1 1 d . . .
H30A H 0.9459 0.2144 0.8074 0.045 Uiso 1 1 calc R . .
C31 C 0.8725(2) 0.1345(2) 0.8701(2) 0.0337(9) Uani 1 1 d . . .
H31A H 0.8391 0.1700 0.8834 0.040 Uiso 1 1 calc R . .
C32 C 0.8285(2) 0.0736(2) 0.8786(2) 0.0356(10) Uani 1 1 d . . .
H32A H 0.8639 0.0382 0.8852 0.043 Uiso 1 1 calc R . .
H32B H 0.7974 0.0760 0.9225 0.043 Uiso 1 1 calc R . .
C33 C 0.9429(2) 0.1372(2) 0.9189(2) 0.0351(10) Uani 1 1 d . . .
C34 C 1.0004(3) 0.0956(3) 0.9103(3) 0.0455(11) Uani 1 1 d . . .
H34A H 0.9959 0.0644 0.8733 0.055 Uiso 1 1 calc R . .
C35 C 1.0649(3) 0.0983(3) 0.9547(3) 0.0539(13) Uani 1 1 d . . .
H35A H 1.1040 0.0689 0.9477 0.065 Uiso 1 1 calc R . .
C36 C 1.0734(3) 0.1419(3) 1.0078(3) 0.0585(15) Uani 1 1 d . . .
H36A H 1.1180 0.1436 1.0380 0.070 Uiso 1 1 calc R . .
C37 C 1.0151(4) 0.1842(3) 1.0174(3) 0.0648(16) Uani 1 1 d . . .
H37A H 1.0197 0.2149 1.0549 0.078 Uiso 1 1 calc R . .
C38 C 0.9514(3) 0.1822(3) 0.9734(3) 0.0497(12) Uani 1 1 d . . .
H38A H 0.9124 0.2118 0.9803 0.060 Uiso 1 1 calc R . .
O5 O 0.73073(18) 0.27151(16) 0.93124(18) 0.0409(7) Uani 1 1 d . . .
O6 O 0.65296(16) 0.18859(15) 0.76034(16) 0.0353(7) Uani 1 1 d . . .
N3 N 0.7556(2) 0.27044(19) 0.7817(2) 0.0368(8) Uani 1 1 d . B .
C39 C 0.7963(2) 0.2986(2) 0.9360(3) 0.0375(10) Uani 1 1 d . . .
C40 C 0.8285(3) 0.3136(2) 1.0059(3) 0.0443(11) Uani 1 1 d . . .
H40A H 0.8016 0.3040 1.0486 0.053 Uiso 1 1 calc R . .
C41 C 0.8977(3) 0.3416(2) 1.0133(3) 0.0490(12) Uani 1 1 d . . .
H41A H 0.9177 0.3503 1.0612 0.059 Uiso 1 1 calc R . .
C42 C 0.9408(3) 0.3582(2) 0.9517(3) 0.0480(12) Uani 1 1 d D . .
C43 C 1.0164(3) 0.3908(3) 0.9629(3) 0.0579(14) Uani 1 1 d D . .
C44 C 1.0044(4) 0.4546(3) 0.9965(5) 0.085(2) Uani 1 1 d D . .
H44A H 0.9720 0.4797 0.9634 0.128 Uiso 1 1 calc R . .
H44B H 1.0530 0.4756 1.0041 0.128 Uiso 1 1 calc R . .
H44C H 0.9803 0.4499 1.0438 0.128 Uiso 1 1 calc R . .
C45 C 1.0679(4) 0.3518(4) 1.0151(4) 0.088(2) Uani 1 1 d D . .
H45A H 1.1164 0.3730 1.0224 0.132 Uiso 1 1 calc R . .
H45B H 1.0760 0.3105 0.9936 0.132 Uiso 1 1 calc R . .
H45C H 1.0441 0.3471 1.0625 0.132 Uiso 1 1 calc R . .
C46 C 1.0563(3) 0.3961(4) 0.8917(4) 0.0748(19) Uani 1 1 d D . .
H46A H 1.0255 0.4208 0.8567 0.112 Uiso 1 1 calc R . .
H46B H 1.0643 0.3543 0.8715 0.112 Uiso 1 1 calc R . .
H46C H 1.1050 0.4167 0.9004 0.112 Uiso 1 1 calc R . .
C47 C 0.8393(2) 0.3143(2) 0.8740(3) 0.0390(10) Uani 1 1 d . . .
C48 C 0.9097(3) 0.3437(2) 0.8850(3) 0.0416(11) Uani 1 1 d . . .
H48A H 0.9371 0.3541 0.8429 0.050 Uiso 1 1 calc R . .
C49 C 0.8153(2) 0.3000(2) 0.8001(3) 0.0381(10) Uani 1 1 d . . .
H49A H 0.8463 0.3137 0.7618 0.046 Uiso 1 1 calc R . .
C50 C 0.7441(3) 0.2537(3) 0.7027(3) 0.0449(12) Uani 1 1 d . . .
C51 C 0.6663(3) 0.2231(3) 0.6963(3) 0.0421(11) Uani 1 1 d . B .
H51A H 0.6271 0.2556 0.6893 0.051 Uiso 1 1 calc R . .
H51B H 0.6637 0.1951 0.6531 0.051 Uiso 1 1 calc R . .
C52A C 0.7449(11) 0.3155(8) 0.6554(8) 0.035(3) Uani 0.60(2) 1 d PU B 1
C53A C 0.7068(9) 0.3703(6) 0.6738(8) 0.043(3) Uani 0.60(2) 1 d PU B 1
H53A H 0.6807 0.3717 0.7183 0.051 Uiso 0.60(2) 1 calc PR B 1
C54A C 0.7062(10) 0.4224(7) 0.6288(9) 0.062(3) Uani 0.60(2) 1 d PU B 1
H54A H 0.6791 0.4587 0.6420 0.074 Uiso 0.60(2) 1 calc PR B 1
C55A C 0.7452(8) 0.4211(8) 0.5648(8) 0.062(4) Uani 0.60(2) 1 d PU B 1
H55A H 0.7483 0.4574 0.5352 0.074 Uiso 0.60(2) 1 calc PR B 1
C56A C 0.7798(11) 0.3661(11) 0.5442(11) 0.078(5) Uani 0.60(2) 1 d PU B 1
H56A H 0.8036 0.3640 0.4984 0.093 Uiso 0.60(2) 1 calc PR B 1
C57A C 0.7799(10) 0.3140(9) 0.5901(8) 0.063(4) Uani 0.60(2) 1 d PU B 1
H57A H 0.8047 0.2770 0.5757 0.075 Uiso 0.60(2) 1 calc PR B 1
C52B C 0.7548(18) 0.2947(13) 0.6456(16) 0.043(5) Uani 0.40(2) 1 d PU B 2
C53B C 0.7264(12) 0.3523(14) 0.6581(13) 0.050(5) Uani 0.40(2) 1 d PU B 2
H53B H 0.7056 0.3598 0.7046 0.060 Uiso 0.40(2) 1 calc PR B 2
C54B C 0.7255(12) 0.4023(13) 0.6068(15) 0.062(5) Uani 0.40(2) 1 d PU B 2
H54B H 0.7046 0.4420 0.6171 0.074 Uiso 0.40(2) 1 calc PR B 2
C55B C 0.7590(14) 0.3879(17) 0.5377(17) 0.070(6) Uani 0.40(2) 1 d PU B 2
H55B H 0.7581 0.4182 0.4996 0.085 Uiso 0.40(2) 1 calc PR B 2
C56B C 0.7916(11) 0.3317(15) 0.5265(12) 0.074(6) Uani 0.40(2) 1 d PU B 2
H56B H 0.8167 0.3241 0.4822 0.088 Uiso 0.40(2) 1 calc PR B 2
C57B C 0.7888(12) 0.2850(14) 0.5792(11) 0.058(5) Uani 0.40(2) 1 d PU B 2
H57B H 0.8106 0.2455 0.5695 0.069 Uiso 0.40(2) 1 calc PR B 2
O7 O 0.60838(18) 0.31006(16) 0.81653(19) 0.0456(8) Uani 1 1 d . . .
O8 O 0.68302(17) 0.14933(14) 0.88010(16) 0.0345(7) Uani 1 1 d . . .
N4 N 0.5744(2) 0.22002(17) 0.91864(19) 0.0327(8) Uani 1 1 d . . .
C58 C 0.5422(2) 0.3326(2) 0.8300(3) 0.0355(10) Uani 1 1 d . . .
C59 C 0.5168(3) 0.3865(3) 0.7933(3) 0.0468(12) Uani 1 1 d . . .
H59A H 0.5472 0.4048 0.7572 0.056 Uiso 1 1 calc R . .
C60 C 0.4495(3) 0.4133(2) 0.8081(3) 0.0488(12) Uani 1 1 d . . .
H60A H 0.4342 0.4494 0.7814 0.059 Uiso 1 1 calc R . .
C61 C 0.4012(2) 0.3896(2) 0.8617(3) 0.0399(10) Uani 1 1 d D . .
C62 C 0.3292(3) 0.4245(2) 0.8786(3) 0.0509(13) Uani 1 1 d D . .
C63 C 0.3491(4) 0.4900(3) 0.9063(4) 0.079(2) Uani 1 1 d D . .
H63A H 0.3770 0.5123 0.8690 0.119 Uiso 1 1 calc R . .
H63B H 0.3803 0.4868 0.9516 0.119 Uiso 1 1 calc R . .
H63C H 0.3028 0.5129 0.9163 0.119 Uiso 1 1 calc R . .
C64 C 0.2788(3) 0.4294(4) 0.8106(3) 0.078(2) Uani 1 1 d D . .
H64A H 0.2662 0.3874 0.7927 0.117 Uiso 1 1 calc R . .
H64B H 0.3049 0.4524 0.7726 0.117 Uiso 1 1 calc R . .
H64C H 0.2325 0.4515 0.8224 0.117 Uiso 1 1 calc R . .
C65 C 0.2863(3) 0.3920(3) 0.9391(3) 0.0576(14) Uani 1 1 d D . .
H65A H 0.2728 0.3496 0.9233 0.086 Uiso 1 1 calc R . .
H65B H 0.2405 0.4156 0.9488 0.086 Uiso 1 1 calc R . .
H65C H 0.3182 0.3900 0.9840 0.086 Uiso 1 1 calc R . .
C66 C 0.4257(2) 0.3366(2) 0.8967(3) 0.0356(10) Uani 1 1 d . . .
H66A H 0.3944 0.3185 0.9322 0.043 Uiso 1 1 calc R . .
C67 C 0.4949(2) 0.3072(2) 0.8832(2) 0.0340(9) Uani 1 1 d . . .
C68 C 0.5133(2) 0.2517(2) 0.9227(2) 0.0344(10) Uani 1 1 d . . .
H68A H 0.4768 0.2365 0.9551 0.041 Uiso 1 1 calc R . .
C69 C 0.5816(2) 0.1619(2) 0.9623(2) 0.0346(9) Uani 1 1 d . . .
H69A H 0.5451 0.1306 0.9411 0.042 Uiso 1 1 calc R . .
C70 C 0.6616(2) 0.1372(2) 0.9522(2) 0.0357(10) Uani 1 1 d . . .
H70A H 0.6970 0.1578 0.9876 0.043 Uiso 1 1 calc R . .
H70B H 0.6631 0.0917 0.9617 0.043 Uiso 1 1 calc R . .
C71 C 0.5655(3) 0.1705(3) 1.0420(3) 0.0477(12) Uani 1 1 d . . .
C72 C 0.5954(4) 0.2216(3) 1.0804(3) 0.0645(16) Uani 1 1 d . . .
H72A H 0.6252 0.2512 1.0556 0.077 Uiso 1 1 calc R . .
C73 C 0.5823(5) 0.2297(5) 1.1544(4) 0.098(3) Uani 1 1 d . . .
H73A H 0.6027 0.2651 1.1794 0.117 Uiso 1 1 calc R . .
C74 C 0.5419(6) 0.1892(6) 1.1907(4) 0.113(4) Uani 1 1 d . . .
H74A H 0.5343 0.1953 1.2416 0.136 Uiso 1 1 calc R . .
C75 C 0.5095(5) 0.1360(5) 1.1539(5) 0.103(3) Uani 1 1 d . . .
H75A H 0.5277 0.0982 1.1802 0.124 Uiso 1 1 calc R . .
H75B H 0.4543 0.1379 1.1595 0.124 Uiso 1 1 calc R . .
C76 C 0.5226(3) 0.1278(4) 1.0797(3) 0.0668(17) Uani 1 1 d . . .
H76A H 0.5019 0.0925 1.0546 0.080 Uiso 1 1 calc R . .
O9 O 0.49591(19) -0.04395(17) 0.8601(2) 0.0491(9) Uani 1 1 d . . .
O10 O 0.58228(16) 0.07665(16) 0.73091(17) 0.0401(7) Uani 1 1 d . . .
N5 N 0.46193(19) 0.07465(18) 0.8075(2) 0.0343(8) Uani 1 1 d . . .
C77 C 0.4497(3) -0.0297(2) 0.9124(3) 0.0428(11) Uani 1 1 d . . .
C78 C 0.4378(3) -0.0726(3) 0.9689(3) 0.0560(14) Uani 1 1 d . . .
H78A H 0.4647 -0.1109 0.9694 0.067 Uiso 1 1 calc R . .
C79 C 0.3887(3) -0.0611(3) 1.0234(3) 0.0570(14) Uani 1 1 d . . .
H79A H 0.3816 -0.0920 1.0598 0.068 Uiso 1 1 calc R . .
C80 C 0.3484(3) -0.0047(2) 1.0270(3) 0.0444(11) Uani 1 1 d D . .
C81 C 0.2909(3) 0.0075(2) 1.0858(3) 0.0589(15) Uani 1 1 d D . .
C82 C 0.3079(7) -0.0273(7) 1.1546(5) 0.211(10) Uani 1 1 d D . .
H82A H 0.3569 -0.0141 1.1753 0.316 Uiso 1 1 calc R . .
H82B H 0.3091 -0.0722 1.1440 0.316 Uiso 1 1 calc R . .
H82C H 0.2688 -0.0188 1.1899 0.316 Uiso 1 1 calc R . .
C83 C 0.2131(4) -0.0153(6) 1.0577(6) 0.134(4) Uani 1 1 d DU . .
H83A H 0.2153 -0.0601 1.0473 0.201 Uiso 1 1 calc R . .
H83B H 0.1984 0.0073 1.0127 0.201 Uiso 1 1 calc R . .
H83C H 0.1760 -0.0075 1.0952 0.201 Uiso 1 1 calc R . .
C84 C 0.2752(6) 0.0774(3) 1.0979(6) 0.138(5) Uani 1 1 d DU . .
H84A H 0.3214 0.0980 1.1160 0.206 Uiso 1 1 calc R . .
H84B H 0.2360 0.0822 1.1339 0.206 Uiso 1 1 calc R . .
H84C H 0.2582 0.0964 1.0513 0.206 Uiso 1 1 calc R . .
C85 C 0.3605(3) 0.0373(2) 0.9723(3) 0.0398(10) Uani 1 1 d U . .
H85A H 0.3339 0.0757 0.9731 0.048 Uiso 1 1 calc R . .
C86 C 0.4096(3) 0.0272(2) 0.9151(3) 0.0370(10) Uani 1 1 d . . .
C87 C 0.4187(2) 0.0762(2) 0.8619(2) 0.0359(10) Uani 1 1 d . . .
H87A H 0.3898 0.1130 0.8679 0.043 Uiso 1 1 calc R . .
C88 C 0.4694(2) 0.1321(2) 0.7620(2) 0.0357(10) Uani 1 1 d . . .
H88A H 0.4927 0.1658 0.7932 0.043 Uiso 1 1 calc R . .
C89 C 0.5243(2) 0.1149(2) 0.7010(3) 0.0406(11) Uani 1 1 d . . .
H89A H 0.4968 0.0926 0.6608 0.049 Uiso 1 1 calc R . .
H89B H 0.5461 0.1534 0.6804 0.049 Uiso 1 1 calc R . .
C90 C 0.3966(3) 0.1558(2) 0.7284(3) 0.0418(11) Uani 1 1 d . . .
C91 C 0.3511(3) 0.1179(3) 0.6842(3) 0.0487(12) Uani 1 1 d . . .
H91A H 0.3642 0.0753 0.6775 0.058 Uiso 1 1 calc R . .
C92 C 0.2867(3) 0.1418(4) 0.6499(3) 0.0670(18) Uani 1 1 d . . .
H92A H 0.2551 0.1152 0.6208 0.080 Uiso 1 1 calc R . .
C93 C 0.2681(4) 0.2027(4) 0.6574(4) 0.075(2) Uani 1 1 d . . .
H93A H 0.2250 0.2186 0.6315 0.090 Uiso 1 1 calc R . .
C94 C 0.3108(4) 0.2417(4) 0.7018(4) 0.0721(18) Uani 1 1 d . . .
H94A H 0.2965 0.2840 0.7084 0.086 Uiso 1 1 calc R . .
C95 C 0.3760(3) 0.2177(3) 0.7375(3) 0.0543(14) Uani 1 1 d . . .
H95A H 0.4063 0.2442 0.7681 0.065 Uiso 1 1 calc R . .
O11 O 0.48206(19) -0.02423(18) 0.6960(2) 0.0503(9) Uani 1 1 d . . .
O12 O 0.63402(17) 0.02611(14) 0.84044(17) 0.0360(7) Uani 1 1 d . . .
N6 N 0.6135(2) -0.07215(19) 0.7606(2) 0.0374(8) Uani 1 1 d . . .
C96 C 0.4916(3) -0.0677(3) 0.6466(3) 0.0495(12) Uani 1 1 d . . .
C97 C 0.4378(3) -0.0744(3) 0.5877(3) 0.0629(16) Uani 1 1 d . . .
H97A H 0.3957 -0.0472 0.5850 0.075 Uiso 1 1 calc R . .
C98 C 0.4450(4) -0.1185(4) 0.5353(4) 0.081(2) Uani 1 1 d . . .
H98A H 0.4075 -0.1211 0.4971 0.097 Uiso 1 1 calc R . .
C99 C 0.5054(4) -0.1605(4) 0.5352(4) 0.090(3) Uani 1 1 d D . .
C100 C 0.5105(4) -0.2087(4) 0.4749(4) 0.117(4) Uani 1 1 d D . .
C101 C 0.4428(6) -0.2518(5) 0.4822(5) 0.148(5) Uani 1 1 d DU . .
H10A H 0.4454 -0.2721 0.5304 0.222 Uiso 1 1 calc R . .
H10B H 0.4431 -0.2836 0.4436 0.222 Uiso 1 1 calc R . .
H10C H 0.3963 -0.2273 0.4772 0.222 Uiso 1 1 calc R . .
C102 C 0.5044(6) -0.1779(6) 0.3993(4) 0.146(5) Uani 1 1 d DU . .
H10D H 0.5470 -0.1495 0.3936 0.219 Uiso 1 1 calc R . .
H10E H 0.4573 -0.1543 0.3947 0.219 Uiso 1 1 calc R . .
H10F H 0.5051 -0.2101 0.3612 0.219 Uiso 1 1 calc R . .
C103 C 0.5838(6) -0.2456(6) 0.4815(6) 0.177(7) Uani 1 1 d DU . .
H10G H 0.5875 -0.2660 0.5296 0.265 Uiso 1 1 calc R . .
H10H H 0.6265 -0.2173 0.4763 0.265 Uiso 1 1 calc R . .
H10I H 0.5843 -0.2773 0.4427 0.265 Uiso 1 1 calc R . .
C104 C 0.5579(4) -0.1554(4) 0.5929(4) 0.079(2) Uani 1 1 d U . .
H10J H 0.5988 -0.1838 0.5955 0.095 Uiso 1 1 calc R . .
C105 C 0.5527(3) -0.1092(3) 0.6483(3) 0.0520(13) Uani 1 1 d . . .
C106 C 0.6109(3) -0.1094(3) 0.7058(3) 0.0477(12) Uani 1 1 d . . .
H10K H 0.6500 -0.1395 0.7026 0.057 Uiso 1 1 calc R . .
C107 C 0.6790(2) -0.0776(2) 0.8135(2) 0.0340(9) Uani 1 1 d . . .
H10L H 0.7259 -0.0678 0.7869 0.041 Uiso 1 1 calc R . .
C108 C 0.6682(3) -0.0275(2) 0.8718(2) 0.0373(10) Uani 1 1 d . . .
H10M H 0.6363 -0.0441 0.9107 0.045 Uiso 1 1 calc R . .
H10N H 0.7177 -0.0161 0.8946 0.045 Uiso 1 1 calc R . .
C109 C 0.6883(3) -0.1401(2) 0.8488(2) 0.0384(10) Uani 1 1 d . . .
C110 C 0.6256(3) -0.1731(2) 0.8722(3) 0.0477(12) Uani 1 1 d . . .
H11B H 0.5766 -0.1570 0.8617 0.057 Uiso 1 1 calc R . .
C111 C 0.6334(5) -0.2278(3) 0.9098(3) 0.0680(18) Uani 1 1 d . . .
H11C H 0.5901 -0.2495 0.9252 0.082 Uiso 1 1 calc R . .
C112 C 0.7042(6) -0.2516(3) 0.9256(4) 0.084(2) Uani 1 1 d . . .
H11D H 0.7097 -0.2894 0.9526 0.101 Uiso 1 1 calc R . .
C113 C 0.7662(5) -0.2212(3) 0.9026(4) 0.079(2) Uani 1 1 d . . .
H11E H 0.8148 -0.2379 0.9133 0.094 Uiso 1 1 calc R . .
C114 C 0.7586(3) -0.1652(3) 0.8630(3) 0.0521(13) Uani 1 1 d . . .
H11F H 0.8019 -0.1445 0.8461 0.063 Uiso 1 1 calc R . .
O1N O 0.2511(3) 0.1525(3) 0.9018(4) 0.0980(17) Uani 1 1 d DU . .
N1N N 0.1759(3) 0.1185(3) 0.8079(4) 0.0858(19) Uani 1 1 d D . .
C1N1 C 0.1992(4) 0.1637(4) 0.8536(5) 0.088(2) Uani 1 1 d D . .
C1N2 C 0.1594(6) 0.2244(4) 0.8480(7) 0.131(4) Uani 1 1 d D . .
H1NA H 0.1811 0.2534 0.8845 0.197 Uiso 1 1 calc R . .
H1NB H 0.1059 0.2181 0.8571 0.197 Uiso 1 1 calc R . .
H1NC H 0.1648 0.2417 0.7987 0.197 Uiso 1 1 calc R . .
C1N3 C 0.2091(6) 0.0587(5) 0.8133(6) 0.129(4) Uani 1 1 d D . .
H1ND H 0.2488 0.0590 0.8520 0.194 Uiso 1 1 calc R . .
H1NE H 0.2307 0.0477 0.7664 0.194 Uiso 1 1 calc R . .
H1NF H 0.1706 0.0279 0.8255 0.194 Uiso 1 1 calc R . .
C1N4 C 0.1163(4) 0.1251(6) 0.7518(5) 0.116(4) Uani 1 1 d D . .
H1NG H 0.0983 0.1683 0.7511 0.173 Uiso 1 1 calc R . .
H1NH H 0.0747 0.0970 0.7628 0.173 Uiso 1 1 calc R . .
H1NI H 0.1359 0.1145 0.7038 0.173 Uiso 1 1 calc R . .
O2N O 0.7926(5) 0.3056(4) 0.2015(5) 0.150(3) Uani 1 1 d D . .
N2N N 0.7194(5) 0.3851(6) 0.2142(6) 0.216(8) Uani 1 1 d D . .
C2N1 C 0.7427(6) 0.3351(5) 0.2377(7) 0.183(9) Uani 1 1 d D . .
C2N2 C 0.7135(8) 0.3084(8) 0.3082(7) 0.180(7) Uani 1 1 d D . .
H2NA H 0.7376 0.2681 0.3184 0.270 Uiso 1 1 calc R . .
H2NB H 0.6589 0.3026 0.3029 0.270 Uiso 1 1 calc R . .
H2NC H 0.7250 0.3373 0.3487 0.270 Uiso 1 1 calc R . .
C2N3 C 0.7432(8) 0.4025(6) 0.1381(6) 0.152(6) Uani 1 1 d D . .
H2ND H 0.7832 0.3744 0.1231 0.228 Uiso 1 1 calc R . .
H2NE H 0.7618 0.4456 0.1384 0.228 Uiso 1 1 calc R . .
H2NF H 0.6999 0.3990 0.1035 0.228 Uiso 1 1 calc R . .
C2N4 C 0.6612(10) 0.4224(10) 0.2454(8) 0.263(13) Uani 1 1 d D . .
H2NG H 0.6522 0.4078 0.2953 0.395 Uiso 1 1 calc R . .
H2NH H 0.6148 0.4184 0.2151 0.395 Uiso 1 1 calc R . .
H2NI H 0.6770 0.4662 0.2470 0.395 Uiso 1 1 calc R . .
O3N O 0.1196(4) 0.5560(4) 0.7395(5) 0.148(4) Uani 1 1 d D . .
N3N N 0.1662(6) 0.6070(5) 0.8354(6) 0.164(6) Uani 1 1 d D . .
C3N1 C 0.1658(7) 0.5957(5) 0.7647(8) 0.228(11) Uani 1 1 d D . .
C3N2 C 0.2265(8) 0.6320(7) 0.7287(8) 0.182(7) Uani 1 1 d D . .
H3NA H 0.2252 0.6229 0.6759 0.273 Uiso 1 1 calc R . .
H3NB H 0.2756 0.6201 0.7503 0.273 Uiso 1 1 calc R . .
H3NC H 0.2184 0.6767 0.7362 0.273 Uiso 1 1 calc R . .
C3N3 C 0.1119(9) 0.5700(5) 0.8792(7) 0.172(7) Uani 1 1 d D . .
H3ND H 0.0840 0.5411 0.8467 0.259 Uiso 1 1 calc R . .
H3NE H 0.0765 0.5985 0.9022 0.259 Uiso 1 1 calc R . .
H3NF H 0.1396 0.5463 0.9174 0.259 Uiso 1 1 calc R . .
C3N4 C 0.2117(7) 0.6526(5) 0.8754(6) 0.134(4) Uani 1 1 d D . .
H3NG H 0.2453 0.6734 0.8417 0.202 Uiso 1 1 calc R . .
H3NH H 0.2418 0.6315 0.9141 0.202 Uiso 1 1 calc R . .
H3NI H 0.1789 0.6836 0.8975 0.202 Uiso 1 1 calc R . .
O4N O 0.7309(3) 0.7808(2) 0.6402(3) 0.0819(14) Uiso 1 1 d D . .
N4N N 0.7444(9) 0.6777(6) 0.6213(8) 0.243(7) Uiso 1 1 d D . .
C4N1 C 0.7197(7) 0.7230(5) 0.6571(7) 0.162(5) Uiso 1 1 d D . .
C4N2 C 0.6852(8) 0.7036(6) 0.7318(7) 0.154(5) Uiso 1 1 d D . .
H4NA H 0.6850 0.6580 0.7359 0.232 Uiso 1 1 calc R . .
H4NB H 0.6336 0.7193 0.7336 0.232 Uiso 1 1 calc R . .
H4NC H 0.7156 0.7213 0.7726 0.232 Uiso 1 1 calc R . .
C4N3 C 0.7725(6) 0.6991(5) 0.5506(5) 0.117(3) Uiso 1 1 d D . .
H4ND H 0.7606 0.7435 0.5438 0.175 Uiso 1 1 calc R . .
H4NE H 0.7486 0.6749 0.5106 0.175 Uiso 1 1 calc R . .
H4NF H 0.8272 0.6933 0.5502 0.175 Uiso 1 1 calc R . .
C4N4 C 0.7583(8) 0.6108(6) 0.6451(8) 0.168(5) Uiso 1 1 d D . .
H4NG H 0.7364 0.6038 0.6930 0.252 Uiso 1 1 calc R . .
H4NH H 0.8125 0.6029 0.6487 0.252 Uiso 1 1 calc R . .
H4NI H 0.7348 0.5824 0.6089 0.252 Uiso 1 1 calc R . .
O5N O 0.5346(7) 0.0546(7) 0.4953(5) 0.221(6) Uani 1 1 d D . .
N5N N 0.5017(8) 0.0604(7) 0.3711(6) 0.228(8) Uani 1 1 d D . .
C5N1 C 0.4872(6) 0.0614(5) 0.4416(5) 0.132(4) Uani 1 1 d D . .
C5N2 C 0.4065(7) 0.0683(9) 0.4686(8) 0.191(8) Uani 1 1 d D . .
H5NA H 0.4072 0.0658 0.5223 0.287 Uiso 1 1 calc R . .
H5NB H 0.3749 0.0348 0.4478 0.287 Uiso 1 1 calc R . .
H5NC H 0.3860 0.1088 0.4529 0.287 Uiso 1 1 calc R . .
C5N3 C 0.5689(7) 0.0593(8) 0.3347(10) 0.233(11) Uani 1 1 d D . .
H5ND H 0.6107 0.0523 0.3702 0.349 Uiso 1 1 calc R . .
H5NE H 0.5759 0.0992 0.3097 0.349 Uiso 1 1 calc R . .
H5NF H 0.5675 0.0254 0.2985 0.349 Uiso 1 1 calc R . .
C5N4 C 0.4344(6) 0.0738(7) 0.3248(5) 0.146(5) Uani 1 1 d D . .
H5NG H 0.3905 0.0768 0.3556 0.219 Uiso 1 1 calc R . .
H5NH H 0.4267 0.0402 0.2889 0.219 Uiso 1 1 calc R . .
H5NI H 0.4413 0.1134 0.2990 0.219 Uiso 1 1 calc R . .
O6N O 0.7952(6) 0.5148(7) 0.4312(10) 0.394(16) Uani 1 1 d D . .
N6N N 0.9187(5) 0.5182(5) 0.4423(6) 0.142(4) Uani 1 1 d D . .
C6N1 C 0.8560(6) 0.4936(6) 0.4112(7) 0.207(11) Uani 1 1 d D . .
C6N2 C 0.8701(11) 0.4390(9) 0.3634(10) 0.240(11) Uani 1 1 d D . .
H6NA H 0.8221 0.4231 0.3431 0.360 Uiso 1 1 calc R . .
H6NB H 0.8955 0.4062 0.3924 0.360 Uiso 1 1 calc R . .
H6NC H 0.9020 0.4517 0.3233 0.360 Uiso 1 1 calc R . .
C6N3 C 0.9085(11) 0.5662(10) 0.4978(12) 0.306(16) Uani 1 1 d D . .
H6ND H 0.8547 0.5716 0.5059 0.458 Uiso 1 1 calc R . .
H6NE H 0.9297 0.6057 0.4810 0.458 Uiso 1 1 calc R . .
H6NF H 0.9342 0.5535 0.5439 0.458 Uiso 1 1 calc R . .
C6N4 C 0.9938(5) 0.5015(5) 0.4244(7) 0.136(4) Uani 1 1 d DU . .
H6NG H 0.9923 0.4660 0.3904 0.203 Uiso 1 1 calc R . .
H6NH H 1.0224 0.4899 0.4692 0.203 Uiso 1 1 calc R . .
H6NI H 1.0181 0.5370 0.4011 0.203 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 2.000(3) . ?
Fe1 O8 2.001(3) . ?
Fe1 O12 2.001(3) . ?
Fe1 O10 2.012(3) . ?
Fe1 O6 2.030(3) . ?
Fe1 O4 2.051(3) . ?
Fe2 O1 1.934(3) . ?
Fe2 O3 1.939(3) . ?
Fe2 O2 2.008(3) . ?
Fe2 O4 2.009(3) . ?
Fe2 N2 2.130(4) . ?
Fe2 N1 2.140(4) . ?
Fe3 O5 1.934(3) . ?
Fe3 O7 1.938(3) . ?
Fe3 O6 1.992(3) . ?
Fe3 O8 2.017(3) . ?
Fe3 N4 2.140(4) . ?
Fe3 N3 2.151(4) . ?
Fe4 O9 1.919(4) . ?
Fe4 O11 1.927(4) . ?
Fe4 O10 2.009(3) . ?
Fe4 O12 2.024(3) . ?
Fe4 N6 2.113(4) . ?
Fe4 N5 2.136(4) . ?
O1 C1 1.306(7) . ?
O2 C13 1.397(5) . ?
N1 C11 1.277(7) . ?
N1 C12 1.481(6) . ?
C1 C2 1.422(8) . ?
C1 C10 1.428(7) . ?
C2 C3 1.359(9) . ?
C3 C4 1.411(9) . ?
C4 C9 1.362(8) . ?
C4 C5B 1.526(9) . ?
C4 C5A 1.537(8) . ?
C5A C7A 1.522(9) . ?
C5A C8A 1.522(9) . ?
C5A C6A 1.530(9) . ?
C5B C6B 1.518(9) . ?
C5B C8B 1.519(9) . ?
C5B C7B 1.521(9) . ?
C9 C10 1.393(8) . ?
C10 C11 1.438(7) . ?
C12 C14 1.511(7) . ?
C12 C13 1.549(8) . ?
C14 C19 1.362(10) . ?
C14 C15 1.398(10) . ?
C15 C16 1.386(9) . ?
C16 C17 1.296(13) . ?
C17 C18 1.319(14) . ?
C18 C19 1.496(12) . ?
O3 C20 1.309(6) . ?
O4 C32 1.406(5) . ?
N2 C30 1.282(6) . ?
N2 C31 1.494(6) . ?
C20 C29 1.407(7) . ?
C20 C21 1.411(8) . ?
C21 C22 1.369(10) . ?
C22 C23 1.378(9) . ?
C23 C28 1.386(7) . ?
C23 C24 1.512(7) . ?
C24 C27 1.504(8) . ?
C24 C26 1.505(7) . ?
C24 C25 1.526(8) . ?
C28 C29 1.412(8) . ?
C29 C30 1.426(7) . ?
C31 C33 1.511(6) . ?
C31 C32 1.532(7) . ?
C33 C34 1.371(7) . ?
C33 C38 1.389(7) . ?
C34 C35 1.381(7) . ?
C35 C36 1.350(9) . ?
C36 C37 1.393(9) . ?
C37 C38 1.365(8) . ?
O5 C39 1.302(6) . ?
O6 C51 1.409(5) . ?
N3 C49 1.270(6) . ?
N3 C50 1.490(6) . ?
C39 C40 1.416(7) . ?
C39 C47 1.427(7) . ?
C40 C41 1.373(7) . ?
C41 C42 1.425(8) . ?
C42 C48 1.354(7) . ?
C42 C43 1.522(6) . ?
C43 C46 1.506(7) . ?
C43 C44 1.517(7) . ?
C43 C45 1.543(7) . ?
C47 C48 1.409(7) . ?
C47 C49 1.432(7) . ?
C50 C52B 1.38(3) . ?
C50 C51 1.532(7) . ?
C50 C52A 1.581(17) . ?
C52A C57A 1.361(18) . ?
C52A C53A 1.402(16) . ?
C53A C54A 1.385(16) . ?
C54A C55A 1.38(2) . ?
C55A C56A 1.39(2) . ?
C56A C57A 1.40(2) . ?
C52B C53B 1.36(3) . ?
C52B C57B 1.39(3) . ?
C53B C54B 1.42(3) . ?
C54B C55B 1.44(4) . ?
C55B C56B 1.36(4) . ?
C56B C57B 1.39(3) . ?
O7 C58 1.303(5) . ?
O8 C70 1.406(5) . ?
N4 C68 1.286(6) . ?
N4 C69 1.482(6) . ?
C58 C59 1.402(7) . ?
C58 C67 1.415(6) . ?
C59 C60 1.363(7) . ?
C60 C61 1.416(7) . ?
C61 C66 1.365(7) . ?
C61 C62 1.524(5) . ?
C62 C64 1.507(6) . ?
C62 C63 1.529(7) . ?
C62 C65 1.531(6) . ?
C66 C67 1.411(6) . ?
C67 C68 1.423(6) . ?
C69 C71 1.501(7) . ?
C69 C70 1.534(6) . ?
C71 C76 1.389(8) . ?
C71 C72 1.395(9) . ?
C72 C73 1.389(9) . ?
C73 C74 1.320(15) . ?
C74 C75 1.433(15) . ?
C75 C76 1.392(10) . ?
O9 C77 1.316(6) . ?
O10 C89 1.413(5) . ?
N5 C87 1.277(6) . ?
N5 C88 1.492(6) . ?
C77 C78 1.402(7) . ?
C77 C86 1.414(7) . ?
C78 C79 1.366(8) . ?
C79 C80 1.407(8) . ?
C80 C85 1.365(7) . ?
C80 C81 1.530(6) . ?
C81 C82 1.481(7) . ?
C81 C83 1.537(8) . ?
C81 C84 1.541(7) . ?
C85 C86 1.400(7) . ?
C86 C87 1.441(6) . ?
C88 C90 1.501(6) . ?
C88 C89 1.549(6) . ?
C90 C91 1.385(7) . ?
C90 C95 1.387(8) . ?
C91 C92 1.385(8) . ?
C92 C93 1.352(11) . ?
C93 C94 1.374(11) . ?
C94 C95 1.407(8) . ?
O11 C96 1.310(7) . ?
O12 C108 1.411(6) . ?
N6 C106 1.279(6) . ?
N6 C107 1.490(5) . ?
C96 C105 1.403(8) . ?
C96 C97 1.421(7) . ?
C97 C98 1.351(10) . ?
C98 C99 1.402(10) . ?
C99 C104 1.387(8) . ?
C99 C100 1.513(7) . ?
C100 C103 1.526(8) . ?
C100 C102 1.527(8) . ?
C100 C101 1.527(8) . ?
C104 C105 1.418(8) . ?
C105 C106 1.448(7) . ?
C107 C109 1.493(7) . ?
C107 C108 1.528(7) . ?
C109 C114 1.376(7) . ?
C109 C110 1.399(7) . ?
C110 C111 1.363(9) . ?
C111 C112 1.380(11) . ?
C112 C113 1.358(11) . ?
C113 C114 1.405(9) . ?
O1N C1N1 1.275(9) . ?
N1N C1N1 1.334(9) . ?
N1N C1N3 1.413(10) . ?
N1N C1N4 1.453(9) . ?
C1N1 C1N2 1.481(10) . ?
O2N C2N1 1.290(12) . ?
N2N C2N1 1.222(12) . ?
N2N C2N4 1.440(10) . ?
N2N C2N3 1.511(12) . ?
C2N1 C2N2 1.513(13) . ?
O3N C3N1 1.258(13) . ?
N3N C3N1 1.312(12) . ?
N3N C3N4 1.448(11) . ?
N3N C3N3 1.501(12) . ?
C3N1 C3N2 1.500(13) . ?
O4N C4N1 1.293(11) . ?
N4N C4N1 1.256(12) . ?
N4N C4N3 1.473(13) . ?
N4N C4N4 1.516(13) . ?
C4N1 C4N2 1.569(12) . ?
O5N C5N1 1.277(10) . ?
N5N C5N1 1.320(11) . ?
N5N C5N3 1.386(13) . ?
N5N C5N4 1.467(13) . ?
C5N1 C5N2 1.541(12) . ?
O6N C6N1 1.238(11) . ?
N6N C6N1 1.341(12) . ?
N6N C6N4 1.432(10) . ?
N6N C6N3 1.458(13) . ?
C6N1 C6N2 1.485(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O8 137.44(13) . . ?
O2 Fe1 O12 124.40(14) . . ?
O8 Fe1 O12 91.44(13) . . ?
O2 Fe1 O10 89.41(13) . . ?
O8 Fe1 O10 125.20(13) . . ?
O12 Fe1 O10 74.34(12) . . ?
O2 Fe1 O6 88.29(13) . . ?
O8 Fe1 O6 72.47(12) . . ?
O12 Fe1 O6 140.54(12) . . ?
O10 Fe1 O6 85.82(13) . . ?
O2 Fe1 O4 72.82(12) . . ?
O8 Fe1 O4 88.37(12) . . ?
O12 Fe1 O4 87.59(13) . . ?
O10 Fe1 O4 141.31(14) . . ?
O6 Fe1 O4 126.37(13) . . ?
O1 Fe2 O3 103.10(16) . . ?
O1 Fe2 O2 156.27(15) . . ?
O3 Fe2 O2 94.01(14) . . ?
O1 Fe2 O4 96.74(14) . . ?
O3 Fe2 O4 152.69(15) . . ?
O2 Fe2 O4 73.53(12) . . ?
O1 Fe2 N2 89.41(14) . . ?
O3 Fe2 N2 85.32(15) . . ?
O2 Fe2 N2 108.50(14) . . ?
O4 Fe2 N2 76.22(13) . . ?
O1 Fe2 N1 85.87(15) . . ?
O3 Fe2 N1 94.65(15) . . ?
O2 Fe2 N1 76.34(15) . . ?
O4 Fe2 N1 105.43(14) . . ?
N2 Fe2 N1 175.15(15) . . ?
O5 Fe3 O7 105.26(15) . . ?
O5 Fe3 O6 151.35(13) . . ?
O7 Fe3 O6 95.80(14) . . ?
O5 Fe3 O8 94.23(14) . . ?
O7 Fe3 O8 154.06(14) . . ?
O6 Fe3 O8 72.93(12) . . ?
O5 Fe3 N4 94.36(13) . . ?
O7 Fe3 N4 85.11(14) . . ?
O6 Fe3 N4 106.78(13) . . ?
O8 Fe3 N4 76.35(13) . . ?
O5 Fe3 N3 85.47(14) . . ?
O7 Fe3 N3 88.01(14) . . ?
O6 Fe3 N3 75.92(14) . . ?
O8 Fe3 N3 110.82(14) . . ?
N4 Fe3 N3 172.83(15) . . ?
O9 Fe4 O11 103.62(17) . . ?
O9 Fe4 O10 157.31(15) . . ?
O11 Fe4 O10 93.14(15) . . ?
O9 Fe4 O12 95.14(15) . . ?
O11 Fe4 O12 155.41(15) . . ?
O10 Fe4 O12 73.90(12) . . ?
O9 Fe4 N6 91.02(15) . . ?
O11 Fe4 N6 86.72(14) . . ?
O10 Fe4 N6 105.31(14) . . ?
O12 Fe4 N6 77.06(13) . . ?
O9 Fe4 N5 86.21(14) . . ?
O11 Fe4 N5 93.60(14) . . ?
O10 Fe4 N5 77.45(14) . . ?
O12 Fe4 N5 103.51(13) . . ?
N6 Fe4 N5 177.21(15) . . ?
C1 O1 Fe2 133.9(3) . . ?
C13 O2 Fe1 132.2(3) . . ?
C13 O2 Fe2 113.6(3) . . ?
Fe1 O2 Fe2 107.44(14) . . ?
C11 N1 C12 118.1(4) . . ?
C11 N1 Fe2 127.0(3) . . ?
C12 N1 Fe2 114.3(3) . . ?
O1 C1 C2 120.5(5) . . ?
O1 C1 C10 124.6(5) . . ?
C2 C1 C10 115.0(5) . . ?
C3 C2 C1 122.0(5) . . ?
C2 C3 C4 123.3(5) . . ?
C9 C4 C3 114.9(5) . . ?
C9 C4 C5B 123.2(8) . . ?
C3 C4 C5B 121.0(7) . . ?
C9 C4 C5A 124.1(6) . . ?
C3 C4 C5A 119.3(6) . . ?
C5B C4 C5A 21.9(8) . . ?
C7A C5A C8A 112.0(10) . . ?
C7A C5A C6A 106.6(10) . . ?
C8A C5A C6A 105.7(9) . . ?
C7A C5A C4 107.4(9) . . ?
C8A C5A C4 110.6(8) . . ?
C6A C5A C4 114.6(8) . . ?
C6B C5B C8B 109.7(11) . . ?
C6B C5B C7B 110.5(12) . . ?
C8B C5B C7B 107.8(11) . . ?
C6B C5B C4 104.4(10) . . ?
C8B C5B C4 115.2(10) . . ?
C7B C5B C4 109.2(11) . . ?
C4 C9 C10 124.5(5) . . ?
C9 C10 C1 120.3(5) . . ?
C9 C10 C11 118.1(5) . . ?
C1 C10 C11 121.6(5) . . ?
N1 C11 C10 126.2(5) . . ?
N1 C12 C14 111.8(4) . . ?
N1 C12 C13 107.5(4) . . ?
C14 C12 C13 110.8(4) . . ?
O2 C13 C12 109.2(4) . . ?
C19 C14 C15 118.4(6) . . ?
C19 C14 C12 121.9(7) . . ?
C15 C14 C12 119.7(6) . . ?
C16 C15 C14 123.7(8) . . ?
C17 C16 C15 116.8(9) . . ?
C16 C17 C18 125.3(9) . . ?
C17 C18 C19 119.4(9) . . ?
C14 C19 C18 116.2(9) . . ?
C20 O3 Fe2 134.7(3) . . ?
C32 O4 Fe2 111.7(2) . . ?
C32 O4 Fe1 130.5(3) . . ?
Fe2 O4 Fe1 105.46(13) . . ?
C30 N2 C31 117.9(4) . . ?
C30 N2 Fe2 127.7(3) . . ?
C31 N2 Fe2 114.4(3) . . ?
O3 C20 C29 123.7(4) . . ?
O3 C20 C21 120.6(5) . . ?
C29 C20 C21 115.7(5) . . ?
C22 C21 C20 122.1(6) . . ?
C21 C22 C23 123.3(5) . . ?
C22 C23 C28 115.7(5) . . ?
C22 C23 C24 122.8(5) . . ?
C28 C23 C24 121.4(6) . . ?
C27 C24 C26 108.3(8) . . ?
C27 C24 C23 113.0(6) . . ?
C26 C24 C23 111.2(6) . . ?
C27 C24 C25 107.2(9) . . ?
C26 C24 C25 109.3(8) . . ?
C23 C24 C25 107.8(6) . . ?
C23 C28 C29 122.8(5) . . ?
C20 C29 C28 120.4(5) . . ?
C20 C29 C30 122.6(5) . . ?
C28 C29 C30 117.0(5) . . ?
N2 C30 C29 125.9(5) . . ?
N2 C31 C33 112.5(3) . . ?
N2 C31 C32 106.3(4) . . ?
C33 C31 C32 112.9(4) . . ?
O4 C32 C31 109.4(4) . . ?
C34 C33 C38 118.0(5) . . ?
C34 C33 C31 121.0(4) . . ?
C38 C33 C31 121.0(4) . . ?
C33 C34 C35 120.9(5) . . ?
C36 C35 C34 121.3(5) . . ?
C35 C36 C37 118.4(5) . . ?
C38 C37 C36 120.7(6) . . ?
C37 C38 C33 120.7(5) . . ?
C39 O5 Fe3 134.6(3) . . ?
C51 O6 Fe3 112.4(3) . . ?
C51 O6 Fe1 131.3(3) . . ?
Fe3 O6 Fe1 107.00(14) . . ?
C49 N3 C50 117.4(4) . . ?
C49 N3 Fe3 128.0(3) . . ?
C50 N3 Fe3 114.6(3) . . ?
O5 C39 C40 119.6(4) . . ?
O5 C39 C47 123.8(4) . . ?
C40 C39 C47 116.6(4) . . ?
C41 C40 C39 121.4(5) . . ?
C40 C41 C42 122.5(5) . . ?
C48 C42 C41 115.9(4) . . ?
C48 C42 C43 123.8(5) . . ?
C41 C42 C43 120.3(5) . . ?
C46 C43 C44 110.9(5) . . ?
C46 C43 C42 111.1(4) . . ?
C44 C43 C42 109.3(4) . . ?
C46 C43 C45 106.6(5) . . ?
C44 C43 C45 109.1(6) . . ?
C42 C43 C45 109.7(5) . . ?
C48 C47 C39 119.3(4) . . ?
C48 C47 C49 117.7(4) . . ?
C39 C47 C49 122.9(4) . . ?
C42 C48 C47 124.3(5) . . ?
N3 C49 C47 125.0(4) . . ?
C52B C50 N3 123.9(14) . . ?
C52B C50 C51 111.3(15) . . ?
N3 C50 C51 105.7(4) . . ?
C52B C50 C52A 18.5(10) . . ?
N3 C50 C52A 108.8(7) . . ?
C51 C50 C52A 110.0(8) . . ?
O6 C51 C50 109.8(4) . . ?
C57A C52A C53A 117.9(13) . . ?
C57A C52A C50 118.1(13) . . ?
C53A C52A C50 123.8(11) . . ?
C54A C53A C52A 121.8(12) . . ?
C55A C54A C53A 119.4(13) . . ?
C54A C55A C56A 119.2(13) . . ?
C55A C56A C57A 120.5(15) . . ?
C52A C57A C56A 120.9(14) . . ?
C53B C52B C50 113(2) . . ?
C53B C52B C57B 117(2) . . ?
C50 C52B C57B 129.8(18) . . ?
C52B C53B C54B 125(2) . . ?
C53B C54B C55B 115(2) . . ?
C56B C55B C54B 121(2) . . ?
C55B C56B C57B 121(2) . . ?
C52B C57B C56B 122(2) . . ?
C58 O7 Fe3 135.5(3) . . ?
C70 O8 Fe1 132.8(3) . . ?
C70 O8 Fe3 112.5(3) . . ?
Fe1 O8 Fe3 107.18(14) . . ?
C68 N4 C69 118.0(4) . . ?
C68 N4 Fe3 127.2(3) . . ?
C69 N4 Fe3 114.7(3) . . ?
O7 C58 C59 119.6(4) . . ?
O7 C58 C67 123.4(4) . . ?
C59 C58 C67 117.0(4) . . ?
C60 C59 C58 121.5(5) . . ?
C59 C60 C61 122.9(5) . . ?
C66 C61 C60 115.4(4) . . ?
C66 C61 C62 124.8(4) . . ?
C60 C61 C62 119.7(4) . . ?
C64 C62 C61 110.4(4) . . ?
C64 C62 C63 109.5(5) . . ?
C61 C62 C63 109.3(4) . . ?
C64 C62 C65 109.1(5) . . ?
C61 C62 C65 111.4(4) . . ?
C63 C62 C65 107.1(5) . . ?
C61 C66 C67 123.7(4) . . ?
C66 C67 C58 119.4(4) . . ?
C66 C67 C68 118.1(4) . . ?
C58 C67 C68 122.4(4) . . ?
N4 C68 C67 126.3(4) . . ?
N4 C69 C71 113.6(4) . . ?
N4 C69 C70 106.8(3) . . ?
C71 C69 C70 111.5(4) . . ?
O8 C70 C69 109.3(3) . . ?
C76 C71 C72 118.3(5) . . ?
C76 C71 C69 121.6(6) . . ?
C72 C71 C69 120.0(5) . . ?
C73 C72 C71 120.9(8) . . ?
C74 C73 C72 121.1(10) . . ?
C73 C74 C75 120.4(7) . . ?
C76 C75 C74 118.5(8) . . ?
C71 C76 C75 120.8(8) . . ?
C77 O9 Fe4 134.1(3) . . ?
C89 O10 Fe4 110.9(3) . . ?
C89 O10 Fe1 130.7(3) . . ?
Fe4 O10 Fe1 105.94(14) . . ?
C87 N5 C88 118.6(4) . . ?
C87 N5 Fe4 126.7(3) . . ?
C88 N5 Fe4 114.1(3) . . ?
O9 C77 C78 119.6(5) . . ?
O9 C77 C86 123.6(4) . . ?
C78 C77 C86 116.8(5) . . ?
C79 C78 C77 122.1(5) . . ?
C78 C79 C80 121.8(5) . . ?
C85 C80 C79 116.0(4) . . ?
C85 C80 C81 121.7(5) . . ?
C79 C80 C81 122.2(4) . . ?
C82 C81 C80 112.7(5) . . ?
C82 C81 C83 106.1(8) . . ?
C80 C81 C83 109.2(5) . . ?
C82 C81 C84 113.7(8) . . ?
C80 C81 C84 113.2(5) . . ?
C83 C81 C84 101.0(7) . . ?
C80 C85 C86 124.1(5) . . ?
C85 C86 C77 119.1(4) . . ?
C85 C86 C87 118.5(4) . . ?
C77 C86 C87 122.4(4) . . ?
N5 C87 C86 126.1(4) . . ?
N5 C88 C90 114.5(4) . . ?
N5 C88 C89 105.9(4) . . ?
C90 C88 C89 110.1(4) . . ?
O10 C89 C88 109.3(4) . . ?
C91 C90 C95 118.7(5) . . ?
C91 C90 C88 121.0(5) . . ?
C95 C90 C88 120.2(5) . . ?
C92 C91 C90 120.1(6) . . ?
C93 C92 C91 120.9(6) . . ?
C92 C93 C94 120.9(6) . . ?
C93 C94 C95 118.7(6) . . ?
C90 C95 C94 120.7(6) . . ?
C96 O11 Fe4 133.7(3) . . ?
C108 O12 Fe1 131.3(3) . . ?
C108 O12 Fe4 110.3(3) . . ?
Fe1 O12 Fe4 105.80(14) . . ?
C106 N6 C107 117.6(4) . . ?
C106 N6 Fe4 127.6(3) . . ?
C107 N6 Fe4 114.7(3) . . ?
O11 C96 C105 123.7(4) . . ?
O11 C96 C97 119.5(5) . . ?
C105 C96 C97 116.8(5) . . ?
C98 C97 C96 121.9(6) . . ?
C97 C98 C99 122.8(5) . . ?
C104 C99 C98 116.3(6) . . ?
C104 C99 C100 123.4(6) . . ?
C98 C99 C100 120.3(5) . . ?
C99 C100 C103 111.7(5) . . ?
C99 C100 C102 110.9(7) . . ?
C103 C100 C102 109.2(7) . . ?
C99 C100 C101 106.4(6) . . ?
C103 C100 C101 110.7(8) . . ?
C102 C100 C101 108.0(7) . . ?
C99 C104 C105 122.5(6) . . ?
C96 C105 C104 119.8(5) . . ?
C96 C105 C106 123.5(5) . . ?
C104 C105 C106 116.7(5) . . ?
N6 C106 C105 124.7(5) . . ?
N6 C107 C109 114.9(4) . . ?
N6 C107 C108 106.3(4) . . ?
C109 C107 C108 110.2(4) . . ?
O12 C108 C107 110.7(4) . . ?
C114 C109 C110 118.3(5) . . ?
C114 C109 C107 121.1(5) . . ?
C110 C109 C107 120.5(4) . . ?
C111 C110 C109 121.3(6) . . ?
C110 C111 C112 120.0(6) . . ?
C113 C112 C111 120.1(6) . . ?
C112 C113 C114 120.3(7) . . ?
C109 C114 C113 120.0(6) . . ?
C1N1 N1N C1N3 119.7(7) . . ?
C1N1 N1N C1N4 124.8(7) . . ?
C1N3 N1N C1N4 115.5(8) . . ?
O1N C1N1 N1N 119.7(7) . . ?
O1N C1N1 C1N2 123.0(9) . . ?
N1N C1N1 C1N2 117.2(8) . . ?
C2N1 N2N C2N4 125.9(12) . . ?
C2N1 N2N C2N3 115.9(9) . . ?
C2N4 N2N C2N3 117.0(10) . . ?
N2N C2N1 O2N 118.7(12) . . ?
N2N C2N1 C2N2 120.5(12) . . ?
O2N C2N1 C2N2 120.8(11) . . ?
C3N1 N3N C3N4 127.1(11) . . ?
C3N1 N3N C3N3 116.3(10) . . ?
C3N4 N3N C3N3 116.6(9) . . ?
O3N C3N1 N3N 117.7(11) . . ?
O3N C3N1 C3N2 131.4(11) . . ?
N3N C3N1 C3N2 110.8(11) . . ?
C4N1 N4N C4N3 110.4(11) . . ?
C4N1 N4N C4N4 129.7(12) . . ?
C4N3 N4N C4N4 119.2(11) . . ?
N4N C4N1 O4N 123.9(11) . . ?
N4N C4N1 C4N2 113.5(11) . . ?
O4N C4N1 C4N2 121.9(10) . . ?
C5N1 N5N C5N3 131.8(13) . . ?
C5N1 N5N C5N4 112.0(10) . . ?
C5N3 N5N C5N4 115.3(10) . . ?
O5N C5N1 N5N 126.8(11) . . ?
O5N C5N1 C5N2 111.3(10) . . ?
N5N C5N1 C5N2 121.9(9) . . ?
C6N1 N6N C6N4 125.0(10) . . ?
C6N1 N6N C6N3 116.7(10) . . ?
C6N4 N6N C6N3 118.3(11) . . ?
O6N C6N1 N6N 116.8(13) . . ?
O6N C6N1 C6N2 129.0(14) . . ?
N6N C6N1 C6N2 113.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 941228'
