# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe2lb3_sq_s
_database_code_depnum_ccdc_archive 'CCDC 966406'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C273
_chemical_formula_sum            'C449 H366 Fe27 N73 O147 S18'
_chemical_formula_weight         11221.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.7653(7)
_cell_length_b                   27.7653(7)
_cell_length_c                   44.8044(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     29912.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6964
_cell_measurement_theta_min      3.6660
_cell_measurement_theta_max      71.9630

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             11474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    6.308
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59072
_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      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            58624
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17980
_reflns_number_gt                9215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17980
_refine_ls_number_parameters     1084
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.3177
_refine_ls_wR_factor_gt          0.2665
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.973
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe4 Fe 0.12636(4) 0.04212(5) 0.67236(2) 0.0567(3) Uani 1 1 d . . . . .
Fe5 Fe 0.08926(6) 0.04463(3) 0.7500 0.0554(4) Uani 1 2 d S T P . .
Fe3 Fe 0.54725(5) 0.31429(5) 0.57075(3) 0.0673(3) Uani 1 1 d . . . . .
Fe2 Fe 0.57857(5) 0.29987(5) 0.49388(3) 0.0679(3) Uani 1 1 d . . . . .
Fe1 Fe 0.53909(6) 0.26214(6) 0.41581(3) 0.0805(4) Uani 1 1 d . . . . .
S1 S 0.17743(11) 0.11839(12) 0.50684(6) 0.0929(7) Uani 1 1 d . . . . .
S2 S 0.43939(14) 0.09239(14) 0.54208(8) 0.1213(10) Uani 1 1 d . . . . .
S3 S 0.54904(18) 0.44957(19) 0.47219(11) 0.1520(14) Uani 1 1 d . . . . .
O16 O 0.03521(15) 0.0704(3) 0.7500 0.0586(16) Uani 1 2 d S T P . .
O14 O 0.1517(2) -0.0012(2) 0.69843(11) 0.0647(12) Uani 1 1 d . . . . .
O17 O 0.2004(2) 0.1064(2) 0.67543(11) 0.0652(13) Uani 1 1 d . . . . .
O19 O 0.1018(2) 0.0826(2) 0.64332(10) 0.0621(12) Uani 1 1 d . . . . .
O21 O 0.0304(2) 0.0833(2) 0.66485(10) 0.0612(12) Uani 1 1 d . . . . .
O13 O 0.1541(2) 0.0294(2) 0.74501(11) 0.0682(13) Uani 1 1 d . . . . .
O8 O 0.6399(2) 0.3769(2) 0.49409(12) 0.0705(13) Uani 1 1 d . . . . .
O7 O 0.5081(2) 0.2251(2) 0.48903(13) 0.0769(15) Uani 1 1 d . . . . .
O11 O 0.6215(2) 0.2471(2) 0.57830(12) 0.0704(14) Uani 1 1 d . . . . .
O9 O 0.5728(2) 0.2880(2) 0.53741(13) 0.0727(14) Uani 1 1 d . . . . .
O6 O 0.5298(2) 0.3613(2) 0.54345(12) 0.0764(15) Uani 1 1 d . . . . .
O12 O 0.5631(2) 0.2677(2) 0.60125(12) 0.0717(14) Uani 1 1 d . . . . .
O5 O 0.5218(2) 0.3265(2) 0.49733(13) 0.0787(16) Uani 1 1 d . . . . .
O10 O 0.4696(2) 0.2573(2) 0.56821(13) 0.0784(15) Uani 1 1 d . . . . .
O4 O 0.5769(2) 0.3094(2) 0.44968(12) 0.0746(14) Uani 1 1 d . . . . .
O25 O 0.5043(2) 0.1942(2) 0.44231(13) 0.0777(15) Uani 1 1 d . . . . .
O3 O 0.6724(3) 0.2416(3) 0.38628(15) 0.104(2) Uani 1 1 d . . . . .
N7 N 0.5261(3) 0.3414(3) 0.60829(15) 0.0680(16) Uani 1 1 d . . . . .
O1 O 0.4715(3) 0.2643(3) 0.41947(14) 0.0858(17) Uani 1 1 d . . . . .
O2 O 0.6056(3) 0.2526(3) 0.40780(14) 0.0890(18) Uani 1 1 d . . . . .
N9 N 0.2504(3) 0.1695(3) 0.72305(13) 0.0674(16) Uani 1 1 d . . . . .
H9 H 0.2169 0.1421 0.7186 0.081 Uiso 1 1 calc R U . . .
C52 C 0.2494(3) 0.1176(3) 0.66444(16) 0.0638(18) Uani 1 1 d . . . . .
O24 O 0.1200(3) 0.1117(4) 0.50652(17) 0.118(2) Uani 1 1 d . . . . .
N10 N 0.3411(3) 0.2297(3) 0.71851(17) 0.087(2) Uani 1 1 d . . . . .
C59 C 0.0582(3) 0.1236(3) 0.61684(17) 0.0645(18) Uani 1 1 d . . . . .
C53 C 0.2069(3) 0.0472(3) 0.62383(17) 0.0647(19) Uani 1 1 d . . . . .
N2 N 0.4291(3) 0.2931(3) 0.46420(16) 0.0762(18) Uani 1 1 d . . . . .
H2 H 0.4597 0.2923 0.4604 0.091 Uiso 1 1 calc R U . . .
N6 N 0.3205(3) 0.1547(3) 0.52395(16) 0.0758(18) Uani 1 1 d . . . . .
N5 N 0.4137(3) 0.1966(3) 0.52189(15) 0.0718(17) Uani 1 1 d . . . . .
H5 H 0.4486 0.2173 0.5274 0.086 Uiso 1 1 calc R U . . .
C51 C 0.2556(3) 0.0920(3) 0.63901(16) 0.0636(18) Uani 1 1 d . . . . .
C54 C 0.0184(3) 0.1406(3) 0.61544(15) 0.0615(18) Uani 1 1 d . . . . .
C65 C 0.1757(3) 0.0185(3) 0.72287(16) 0.0614(18) Uani 1 1 d . . . . .
C38 C 0.4237(4) 0.2535(3) 0.5797(2) 0.075(2) Uani 1 1 d . . . . .
C44 C 0.2645(3) 0.2017(3) 0.74795(18) 0.070(2) Uani 1 1 d . . . . .
N8 N 0.4790(3) 0.3389(3) 0.64897(17) 0.088(2) Uani 1 1 d . . . . .
C60 C 0.0623(3) 0.0941(3) 0.64371(16) 0.0588(17) Uani 1 1 d . . . . .
C55 C 0.0178(4) 0.1728(3) 0.59121(17) 0.069(2) Uani 1 1 d . . . . .
C39 C 0.4755(4) 0.3210(4) 0.62045(19) 0.076(2) Uani 1 1 d . . . . .
C32 C 0.3725(3) 0.2179(3) 0.56585(18) 0.071(2) Uani 1 1 d . . . . .
C23 C 0.5045(3) 0.3430(3) 0.51856(19) 0.071(2) Uani 1 1 d . . . . .
C64 C 0.2352(3) 0.0342(3) 0.72672(18) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4240(4) 0.2410(4) 0.40502(19) 0.080(2) Uani 1 1 d . . . . .
C24 C 0.4820(3) 0.1945(3) 0.46726(19) 0.0674(19) Uani 1 1 d . . . . .
O26 O 0.3948(3) 0.0781(4) 0.5647(2) 0.143(3) Uani 1 1 d . . . . .
C37 C 0.4237(3) 0.2824(4) 0.60596(19) 0.073(2) Uani 1 1 d . . . . .
C70 C 0.5935(3) 0.2457(3) 0.60131(19) 0.0669(19) Uani 1 1 d . . . . .
C50 C 0.3084(3) 0.1060(3) 0.62882(18) 0.071(2) Uani 1 1 d . . . . .
H50 H 0.3117 0.0877 0.6117 0.085 Uiso 1 1 calc R U . . .
C46 C 0.2989(3) 0.1597(3) 0.67884(18) 0.071(2) Uani 1 1 d . . . . .
N1 N 0.3433(3) 0.2804(3) 0.45807(16) 0.0785(19) Uani 1 1 d . . . . .
C20 C 0.4255(4) 0.3561(4) 0.5363(2) 0.085(3) Uani 1 1 d . . . . .
H20 H 0.4446 0.3728 0.5543 0.102 Uiso 1 1 calc R U . . .
C22 C 0.4187(3) 0.3141(3) 0.48909(17) 0.068(2) Uani 1 1 d . . . . .
O31 O 0.5931(3) 0.4511(4) 0.49299(18) 0.123(3) Uani 1 1 d . U . . .
C25 C 0.4205(3) 0.1602(3) 0.47002(18) 0.0678(19) Uani 1 1 d . . . . .
N4 N 0.5057(4) 0.2168(5) 0.37734(19) 0.113(2) Uani 1 1 d . U . . .
C34 C 0.3228(3) 0.2394(4) 0.6030(2) 0.080(2) Uani 1 1 d . . . . .
C9 C 0.4153(4) 0.2107(4) 0.3780(2) 0.093(3) Uani 1 1 d . . . . .
C43 C 0.3213(3) 0.2395(4) 0.74495(19) 0.083(3) Uani 1 1 d . . . . .
C13 C 0.3297(4) 0.2239(5) 0.4006(2) 0.107(3) Uani 1 1 d . . . . .
H13 H 0.3000 0.2277 0.4084 0.129 Uiso 1 1 calc R U . . .
C58 C 0.0951(4) 0.1385(4) 0.59354(18) 0.085(3) Uani 1 1 d . . . . .
H58 H 0.1218 0.1267 0.5939 0.102 Uiso 1 1 calc R U . . .
C31 C 0.3687(3) 0.1885(3) 0.5376(2) 0.076(2) Uani 1 1 d . . . . .
C47 C 0.3504(3) 0.1716(4) 0.66741(18) 0.074(2) Uani 1 1 d . . . . .
H47 H 0.3830 0.1991 0.6772 0.089 Uiso 1 1 calc R U . . .
C45 C 0.2970(3) 0.1869(3) 0.70622(19) 0.073(2) Uani 1 1 d . . . . .
C36 C 0.3736(4) 0.2749(4) 0.6166(2) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.3739 0.2947 0.6340 0.098 Uiso 1 1 calc R U . . .
C69 C 0.5964(4) 0.2179(4) 0.62869(19) 0.083(2) Uani 1 1 d . . . . .
C63 C 0.2623(4) 0.0220(4) 0.7048(2) 0.085(3) Uani 1 1 d . . . . .
H63 H 0.2426 0.0010 0.6878 0.102 Uiso 1 1 calc R U . . .
C21 C 0.4498(4) 0.3393(4) 0.5149(2) 0.075(2) Uani 1 1 d . . . . .
C33 C 0.3240(4) 0.2118(4) 0.5778(2) 0.081(2) Uani 1 1 d . . . . .
H33 H 0.2898 0.1873 0.5682 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3869(3) 0.1271(3) 0.4476(2) 0.077(2) Uani 1 1 d . . . . .
H26 H 0.4035 0.1223 0.4301 0.093 Uiso 1 1 calc R U . . .
C48 C 0.3566(3) 0.1459(4) 0.64297(19) 0.074(2) Uani 1 1 d . . . . .
C30 C 0.3946(3) 0.1663(3) 0.4953(2) 0.073(2) Uani 1 1 d . . . . .
C76 C 0.1833(4) 0.0911(4) 0.5412(2) 0.090(3) Uani 1 1 d . . . . .
H76A H 0.1589 0.0506 0.5412 0.135 Uiso 1 1 calc R U . . .
H76B H 0.1723 0.1074 0.5574 0.135 Uiso 1 1 calc R U . . .
H76C H 0.2219 0.1001 0.5442 0.135 Uiso 1 1 calc R U . . .
C28 C 0.3037(4) 0.1071(4) 0.4738(2) 0.089(3) Uani 1 1 d . . . . .
H28 H 0.2643 0.0896 0.4746 0.106 Uiso 1 1 calc R U . . .
C56 C 0.0551(4) 0.1869(4) 0.5685(2) 0.094(3) Uani 1 1 d . . . . .
H56 H 0.0542 0.2081 0.5521 0.113 Uiso 1 1 calc R U . . .
C14 C 0.3784(4) 0.2452(4) 0.41684(19) 0.082(2) Uani 1 1 d . . . . .
C16 C 0.3828(4) 0.2732(4) 0.4458(2) 0.079(2) Uani 1 1 d . . . . .
C62 C 0.3198(4) 0.0411(5) 0.7079(2) 0.110(4) Uani 1 1 d . . . . .
H62 H 0.3384 0.0332 0.6926 0.132 Uiso 1 1 calc R U . . .
C35 C 0.2681(4) 0.2320(5) 0.6157(2) 0.102(3) Uani 1 1 d . . . . .
H35A H 0.2613 0.2144 0.6354 0.152 Uiso 1 1 calc R U . . .
H35B H 0.2374 0.2084 0.6023 0.152 Uiso 1 1 calc R U . . .
H35C H 0.2708 0.2684 0.6176 0.152 Uiso 1 1 calc R U . . .
C40 C 0.5641(4) 0.3735(4) 0.62977(18) 0.074(2) Uani 1 1 d . . . . .
C17 C 0.3644(3) 0.3063(4) 0.4849(2) 0.074(2) Uani 1 1 d . . . . .
C29 C 0.3365(4) 0.1405(3) 0.4979(2) 0.076(2) Uani 1 1 d . . . . .
C67 C 0.5680(5) 0.2168(5) 0.6544(2) 0.102(3) Uani 1 1 d . . . . .
H67A H 0.5825 0.2560 0.6605 0.123 Uiso 1 1 calc R U . . .
H67B H 0.5286 0.2019 0.6487 0.123 Uiso 1 1 calc R U . . .
C19 C 0.3714(4) 0.3479(4) 0.5310(2) 0.088(3) Uani 1 1 d . . . . .
H19 H 0.3553 0.3600 0.5458 0.105 Uiso 1 1 calc R U . . .
C10 C 0.3645(4) 0.1905(5) 0.3631(2) 0.105(3) Uani 1 1 d . . . . .
H10 H 0.3590 0.1710 0.3448 0.126 Uiso 1 1 calc R U . . .
C49 C 0.4133(3) 0.1587(4) 0.6320(2) 0.087(3) Uani 1 1 d . . . . .
H49A H 0.4100 0.1438 0.6118 0.130 Uiso 1 1 calc R U . . .
H49B H 0.4283 0.1415 0.6454 0.130 Uiso 1 1 calc R U . . .
H49C H 0.4384 0.1990 0.6318 0.130 Uiso 1 1 calc R U . . .
C27 C 0.3293(4) 0.1003(4) 0.4494(2) 0.087(3) Uani 1 1 d . . . . .
H27 H 0.3074 0.0769 0.4336 0.105 Uiso 1 1 calc R U . . .
N3 N 0.4562(5) 0.1838(6) 0.3373(2) 0.150(3) Uani 1 1 d . U . . .
H3 H 0.4279 0.1724 0.3250 0.180 Uiso 1 1 calc R U . . .
C57 C 0.0950(5) 0.1698(5) 0.5697(2) 0.100(3) Uani 1 1 d . . . . .
H57 H 0.1216 0.1798 0.5542 0.120 Uiso 1 1 calc R U . . .
C18 C 0.3419(4) 0.3243(4) 0.5064(2) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.3059 0.3200 0.5038 0.105 Uiso 1 1 calc R U . . .
C61 C 0.3501(5) 0.0714(6) 0.7330(2) 0.113(4) Uani 1 1 d . . . . .
H61 H 0.3888 0.0843 0.7348 0.136 Uiso 1 1 calc R U . . .
C1 C 0.6242(5) 0.2372(5) 0.3864(2) 0.102(3) Uani 1 1 d . . . . .
C11 C 0.3224(5) 0.1978(6) 0.3740(2) 0.121(5) Uani 1 1 d . . . . .
C41 C 0.5359(5) 0.3729(4) 0.6556(2) 0.100(3) Uani 1 1 d . . . . .
C42 C 0.5634(5) 0.4022(6) 0.6810(2) 0.131(5) Uani 1 1 d . . . . .
H42 H 0.5441 0.4019 0.6986 0.158 Uiso 1 1 calc R U . . .
C75 C 0.2253(5) 0.1902(4) 0.5141(2) 0.106(3) Uani 1 1 d . . . . .
H75A H 0.2214 0.2130 0.4987 0.158 Uiso 1 1 calc R U . . .
H75B H 0.2633 0.1966 0.5139 0.158 Uiso 1 1 calc R U . . .
H75C H 0.2173 0.2002 0.5337 0.158 Uiso 1 1 calc R U . . .
C7 C 0.5361(4) 0.2052(5) 0.35692(17) 0.144(3) Uani 1 1 d G U . . .
C6 C 0.5046(4) 0.1836(6) 0.3312(2) 0.158(4) Uani 1 1 d G U . . .
C5 C 0.5263(5) 0.1694(7) 0.3070(2) 0.165(6) Uani 0.5 1 d G U P . .
H5A H 0.5048 0.1546 0.2894 0.198 Uiso 0.5 1 calc R U P . .
C4 C 0.5797(5) 0.1769(6) 0.30857(19) 0.200(5) Uani 1 1 d G U . . .
H4 H 0.5945 0.1672 0.2920 0.240 Uiso 1 1 calc R U . . .
C3 C 0.6112(4) 0.1985(5) 0.3343(2) 0.186(5) Uani 1 1 d G U . . .
H3A H 0.6476 0.2036 0.3354 0.223 Uiso 1 1 calc R U . . .
C2 C 0.5894(4) 0.2127(5) 0.35848(18) 0.155(4) Uani 1 1 d G U . . .
C74 C 0.5483(6) 0.4214(5) 0.4367(3) 0.130(4) Uani 1 1 d . U . . .
H74A H 0.5857 0.4413 0.4280 0.196 Uiso 1 1 calc R U . . .
H74B H 0.5222 0.4255 0.4236 0.196 Uiso 1 1 calc R U . . .
H74C H 0.5365 0.3819 0.4388 0.196 Uiso 1 1 calc R U . . .
C66 C 0.5683(6) 0.1886(7) 0.6791(2) 0.135(5) Uani 1 1 d . . . . .
H66 H 0.5470 0.1878 0.6959 0.162 Uiso 1 1 calc R U . . .
C8 C 0.4585(6) 0.2036(6) 0.3646(3) 0.127(3) Uani 1 1 d . U . . .
C78 C 0.4997(5) 0.1436(5) 0.5583(3) 0.137(5) Uani 1 1 d . . . . .
H78A H 0.4959 0.1761 0.5625 0.206 Uiso 1 1 calc R U . . .
H78B H 0.5309 0.1542 0.5445 0.206 Uiso 1 1 calc R U . . .
H78C H 0.5066 0.1296 0.5769 0.206 Uiso 1 1 calc R U . . .
C77 C 0.4613(6) 0.0428(5) 0.5454(4) 0.147(5) Uani 1 1 d . . . . .
H77A H 0.4725 0.0420 0.5661 0.221 Uiso 1 1 calc R U . . .
H77B H 0.4929 0.0529 0.5321 0.221 Uiso 1 1 calc R U . . .
H77C H 0.4306 0.0060 0.5399 0.221 Uiso 1 1 calc R U . . .
C12 C 0.2675(6) 0.1734(9) 0.3567(3) 0.205(10) Uani 1 1 d . . . . .
H12A H 0.2381 0.1426 0.3681 0.307 Uiso 1 1 calc R U . . .
H12B H 0.2718 0.1598 0.3373 0.307 Uiso 1 1 calc R U . . .
H12C H 0.2575 0.2023 0.3538 0.307 Uiso 1 1 calc R U . . .
C73 C 0.5753(7) 0.5143(7) 0.4588(4) 0.186(7) Uani 1 1 d . U . . .
H73A H 0.5703 0.5374 0.4736 0.280 Uiso 1 1 calc R U . . .
H73B H 0.5559 0.5133 0.4404 0.280 Uiso 1 1 calc R U . . .
H73C H 0.6150 0.5300 0.4547 0.280 Uiso 1 1 calc R U . . .
O15 O 0.09494(19) 0.05890(19) 0.70620(10) 0.0573(11) Uani 1 1 d . . . . .
N18 N 0.1552(2) 0.0217(3) 0.63557(13) 0.0609(15) Uani 1 1 d . . . . .
N20 N 0.2078(3) 0.0246(3) 0.59750(13) 0.0676(16) Uani 1 1 d . . . . .
H20A H 0.2373 0.0351 0.5862 0.081 Uiso 1 1 calc R U . . .
O1S O 0.2846(3) 0.0349(3) 0.55801(17) 0.0914(19) Uani 1 1 d G . . . .
H1SA H 0.2833 0.0037 0.5572 0.137 Uiso 1 1 d G U . . .
H1SB H 0.3231 0.0646 0.5605 0.137 Uiso 1 1 d G U . . .
O1B O 0.4122(5) 0.3296(4) 0.6931(2) 0.166(5) Uani 1 1 d G . . . .
H1BA H 0.4041 0.3005 0.7032 0.249 Uiso 1 1 d G U . . .
H1BB H 0.4076 0.3215 0.6746 0.249 Uiso 1 1 d G U . . .
N11 N 0.0000 0.0000 0.5000 0.114(6) Uani 1 6 d S TU P . .
C72 C 0.0000 0.0000 0.4730(9) 0.104(6) Uani 0.5 3 d S TU P . .
C71 C 0.0000 0.0000 0.4456(8) 0.102(7) Uani 0.5 3 d S TU P . .
H71A H -0.0343 -0.0321 0.4383 0.153 Uiso 0.1667 1 calc R U P A -1
H71B H 0.0321 -0.0022 0.4383 0.153 Uiso 0.1667 1 calc R U P A -1
H71C H 0.0022 0.0343 0.4383 0.153 Uiso 0.1667 1 calc R U P A -1


_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
Fe4 O15 1.919(5) . yes
Fe4 O17 1.939(5) . yes
Fe4 N18 2.032(6) . yes
Fe4 O14 2.039(5) . yes
Fe4 O19 2.048(5) . yes
Fe4 O21 2.055(5) 4 yes
Fe5 O16 1.960(2) . yes
Fe5 O16 1.960(2) 4 yes
Fe5 O15 1.992(5) . yes
Fe5 O15 1.993(5) 6_556 yes
Fe5 O13 2.055(5) 6_556 yes
Fe5 O13 2.055(5) . yes
Fe3 O10 1.938(6) . yes
Fe3 O9 1.945(6) . yes
Fe3 O6 2.017(6) . yes
Fe3 O11 2.034(5) 4_665 yes
Fe3 N7 2.045(6) . yes
Fe3 O12 2.074(6) . yes
Fe2 O8 1.958(5) . yes
Fe2 O8 1.960(5) 2_655 yes
Fe2 O9 1.971(6) . yes
Fe2 O4 2.001(6) . yes
Fe2 O7 2.030(6) . yes
Fe2 O5 2.053(6) . yes
Fe1 O1 1.914(6) . yes
Fe1 O4 1.936(5) . yes
Fe1 O25 2.020(6) . yes
Fe1 O2 2.025(7) . yes
Fe1 O3 2.058(8) 4_665 yes
Fe1 N4 2.061(8) . ?
S1 O24 1.510(7) . ?
S1 C76 1.760(9) . ?
S1 C75 1.787(11) . ?
S2 O26 1.492(8) . ?
S2 C78 1.723(12) . ?
S2 C77 1.768(12) . ?
S3 O31 1.522(8) . ?
S3 C73 1.676(18) . ?
S3 C74 1.768(13) . ?
O16 Fe5 1.960(2) 2 ?
O14 C65 1.256(8) . ?
O17 C52 1.330(8) . ?
O19 C60 1.285(8) . ?
O21 C60 1.227(8) . ?
O21 Fe4 2.055(5) 2 ?
O13 C65 1.273(8) . ?
O8 Fe2 1.960(5) 4_665 ?
O7 C24 1.258(9) . ?
O11 C70 1.281(9) . ?
O11 Fe3 2.034(5) 2_655 ?
O6 C23 1.280(9) . ?
O12 C70 1.265(9) . ?
O5 C23 1.251(9) . ?
O10 C38 1.327(10) . ?
O25 C24 1.279(9) . ?
O3 C1 1.283(13) . ?
O3 Fe1 2.058(8) 2_655 ?
N7 C39 1.341(10) . ?
N7 C40 1.375(10) . ?
O1 C15 1.313(10) . ?
O2 C1 1.260(12) . ?
N9 C44 1.359(10) . ?
N9 C45 1.361(10) . ?
N9 H9 0.8800 . ?
C52 C51 1.397(10) . ?
C52 C46 1.435(11) . ?
N10 C45 1.327(10) . ?
N10 C43 1.389(11) . ?
C59 C58 1.373(11) . ?
C59 C54 1.405(11) . ?
C59 C60 1.492(10) . ?
C53 N20 1.344(9) . ?
C53 N18 1.350(9) . ?
C53 C51 1.468(11) . ?
N2 C22 1.354(10) . ?
N2 C16 1.388(10) . ?
N2 H2 0.8800 . ?
N6 C31 1.337(11) . ?
N6 C29 1.375(11) . ?
N5 C31 1.351(10) . ?
N5 C30 1.401(10) . ?
N5 H5 0.8800 . ?
C51 C50 1.395(10) . ?
C54 N18 1.367(9) 2 ?
C54 C55 1.410(10) . ?
C65 C64 1.494(10) . ?
C38 C32 1.406(11) . ?
C38 C37 1.426(12) . ?
C44 C64 1.391(11) 6_556 ?
C44 C43 1.398(11) . ?
N8 C39 1.356(10) . ?
N8 C41 1.409(12) . ?
C55 C56 1.361(11) . ?
C55 N20 1.376(10) 2 ?
C39 C37 1.447(12) . ?
C32 C33 1.379(11) . ?
C32 C31 1.480(12) . ?
C23 C21 1.480(11) . ?
C64 C63 1.378(11) . ?
C64 C44 1.391(11) 6_556 ?
C15 C9 1.423(13) . ?
C15 C14 1.431(13) . ?
C24 C25 1.489(11) . ?
C37 C36 1.385(11) . ?
C70 C69 1.473(12) . ?
C50 C48 1.392(11) . ?
C50 H50 0.9500 . ?
C46 C47 1.396(11) . ?
C46 C45 1.455(12) . ?
N1 C16 1.330(11) . ?
N1 C17 1.371(11) . ?
C20 C21 1.380(12) . ?
C20 C19 1.424(12) . ?
C20 H20 0.9500 . ?
C22 C21 1.403(11) . ?
C22 C17 1.423(11) . ?
C25 C26 1.367(11) . ?
C25 C30 1.396(11) . ?
N4 C8 1.302(13) . ?
N4 C7 1.386(10) . ?
C34 C33 1.374(12) . ?
C34 C36 1.394(12) . ?
C34 C35 1.536(12) . ?
C9 C10 1.400(13) . ?
C9 C8 1.442(15) . ?
C43 C61 1.391(12) 6_556 ?
C13 C11 1.357(14) . ?
C13 C14 1.379(12) . ?
C13 H13 0.9500 . ?
C58 C57 1.379(12) . ?
C58 H58 0.9500 . ?
C47 C48 1.363(11) . ?
C47 H47 0.9500 . ?
C36 H36 0.9500 . ?
C69 C40 1.383(12) 2_655 ?
C69 C67 1.386(12) . ?
C63 C62 1.414(12) . ?
C63 H63 0.9500 . ?
C33 H33 0.9500 . ?
C26 C27 1.388(12) . ?
C26 H26 0.9500 . ?
C48 C49 1.512(11) . ?
C30 C29 1.405(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C28 C27 1.367(13) . ?
C28 C29 1.416(12) . ?
C28 H28 0.9500 . ?
C56 C57 1.408(13) . ?
C56 H56 0.9500 . ?
C14 C16 1.485(13) . ?
C62 C61 1.404(14) . ?
C62 H62 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 C69 1.383(12) 4_665 ?
C40 C41 1.391(12) . ?
C17 C18 1.373(12) . ?
C67 C66 1.359(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C19 C18 1.334(12) . ?
C19 H19 0.9500 . ?
C10 C11 1.373(15) . ?
C10 H10 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C27 H27 0.9500 . ?
N3 C8 1.330(14) . ?
N3 C6 1.373(13) . ?
N3 H3 0.8800 . ?
C57 H57 0.9500 . ?
C18 H18 0.9500 . ?
C61 C43 1.391(12) 6_556 ?
C61 H61 0.9500 . ?
C1 C2 1.517(12) . ?
C11 C12 1.532(15) . ?
C41 C42 1.386(14) . ?
C42 C66 1.372(16) 4_665 ?
C42 H42 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 H5A 0.9500 . ?
C4 C3 1.3900 . ?
C4 H4 0.9500 . ?
C3 C2 1.3900 . ?
C3 H3A 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C66 C42 1.372(16) 2_655 ?
C66 H66 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N18 C54 1.367(9) 4 ?
N20 C55 1.376(10) 4 ?
N20 H20A 0.8800 . ?
O1S H1SA 0.8506 . ?
O1S H1SB 0.9765 . ?
O1B H1BA 0.8510 . ?
O1B H1BB 0.8506 . ?
N11 C72 1.21(4) 7_556 ?
N11 C72 1.21(4) . ?
C72 C71 1.23(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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
O15 Fe4 O17 97.0(2) . . ?
O15 Fe4 N18 176.7(2) . . ?
O17 Fe4 N18 86.0(2) . . ?
O15 Fe4 O14 91.4(2) . . ?
O17 Fe4 O14 89.0(2) . . ?
N18 Fe4 O14 90.0(2) . . ?
O15 Fe4 O19 93.0(2) . . ?
O17 Fe4 O19 91.7(2) . . ?
N18 Fe4 O19 85.6(2) . . ?
O14 Fe4 O19 175.5(2) . . ?
O15 Fe4 O21 91.0(2) . 4 ?
O17 Fe4 O21 171.8(2) . 4 ?
N18 Fe4 O21 86.0(2) . 4 ?
O14 Fe4 O21 89.0(2) . 4 ?
O19 Fe4 O21 89.7(2) . 4 ?
O16 Fe5 O16 96.9(4) . 4 ?
O16 Fe5 O15 85.77(14) . . ?
O16 Fe5 O15 99.48(14) 4 . ?
O16 Fe5 O15 99.48(14) . 6_556 ?
O16 Fe5 O15 85.77(14) 4 6_556 ?
O15 Fe5 O15 172.1(3) . 6_556 ?
O16 Fe5 O13 91.2(3) . 6_556 ?
O16 Fe5 O13 169.7(2) 4 6_556 ?
O15 Fe5 O13 87.29(19) . 6_556 ?
O15 Fe5 O13 86.7(2) 6_556 6_556 ?
O16 Fe5 O13 169.7(2) . . ?
O16 Fe5 O13 91.2(3) 4 . ?
O15 Fe5 O13 86.74(19) . . ?
O15 Fe5 O13 87.30(19) 6_556 . ?
O13 Fe5 O13 81.4(3) 6_556 . ?
O10 Fe3 O9 96.5(2) . . ?
O10 Fe3 O6 87.9(3) . . ?
O9 Fe3 O6 91.6(2) . . ?
O10 Fe3 O11 172.0(2) . 4_665 ?
O9 Fe3 O11 91.5(2) . 4_665 ?
O6 Fe3 O11 91.8(2) . 4_665 ?
O10 Fe3 N7 86.7(2) . . ?
O9 Fe3 N7 174.4(3) . . ?
O6 Fe3 N7 93.1(2) . . ?
O11 Fe3 N7 85.3(2) 4_665 . ?
O10 Fe3 O12 91.5(2) . . ?
O9 Fe3 O12 92.3(2) . . ?
O6 Fe3 O12 176.1(2) . . ?
O11 Fe3 O12 88.3(2) 4_665 . ?
N7 Fe3 O12 83.0(2) . . ?
O8 Fe2 O8 98.0(3) . 2_655 ?
O8 Fe2 O9 97.6(2) . . ?
O8 Fe2 O9 85.9(2) 2_655 . ?
O8 Fe2 O4 85.7(2) . . ?
O8 Fe2 O4 97.8(2) 2_655 . ?
O9 Fe2 O4 174.7(2) . . ?
O8 Fe2 O7 170.0(2) . . ?
O8 Fe2 O7 90.2(2) 2_655 . ?
O9 Fe2 O7 88.8(2) . . ?
O4 Fe2 O7 87.4(2) . . ?
O8 Fe2 O5 90.7(2) . . ?
O8 Fe2 O5 170.2(2) 2_655 . ?
O9 Fe2 O5 88.4(2) . . ?
O4 Fe2 O5 87.4(2) . . ?
O7 Fe2 O5 81.7(2) . . ?
O1 Fe1 O4 96.9(2) . . ?
O1 Fe1 O25 87.7(3) . . ?
O4 Fe1 O25 90.9(2) . . ?
O1 Fe1 O2 172.7(3) . . ?
O4 Fe1 O2 90.4(2) . . ?
O25 Fe1 O2 91.4(3) . . ?
O1 Fe1 O3 89.9(3) . 4_665 ?
O4 Fe1 O3 93.6(3) . 4_665 ?
O25 Fe1 O3 175.1(3) . 4_665 ?
O2 Fe1 O3 90.4(3) . 4_665 ?
O1 Fe1 N4 86.7(3) . . ?
O4 Fe1 N4 174.4(4) . . ?
O25 Fe1 N4 93.6(4) . . ?
O2 Fe1 N4 86.1(3) . . ?
O3 Fe1 N4 82.1(4) 4_665 . ?
O24 S1 C76 105.9(5) . . ?
O24 S1 C75 106.8(5) . . ?
C76 S1 C75 98.2(5) . . ?
O26 S2 C78 105.6(6) . . ?
O26 S2 C77 107.4(7) . . ?
C78 S2 C77 92.1(7) . . ?
O31 S3 C73 106.0(8) . . ?
O31 S3 C74 113.3(6) . . ?
C73 S3 C74 93.2(8) . . ?
Fe5 O16 Fe5 143.1(4) . 2 ?
C65 O14 Fe4 120.4(5) . . ?
C52 O17 Fe4 132.8(5) . . ?
C60 O19 Fe4 133.4(5) . . ?
C60 O21 Fe4 135.7(5) . 2 ?
C65 O13 Fe5 134.4(5) . . ?
Fe2 O8 Fe2 142.0(3) . 4_665 ?
C24 O7 Fe2 135.1(6) . . ?
C70 O11 Fe3 134.9(5) . 2_655 ?
Fe3 O9 Fe2 135.4(3) . . ?
C23 O6 Fe3 122.1(5) . . ?
C70 O12 Fe3 134.7(5) . . ?
C23 O5 Fe2 133.9(5) . . ?
C38 O10 Fe3 132.3(5) . . ?
Fe1 O4 Fe2 136.6(3) . . ?
C24 O25 Fe1 121.0(5) . . ?
C1 O3 Fe1 132.3(6) . 2_655 ?
C39 N7 C40 106.9(7) . . ?
C39 N7 Fe3 127.7(5) . . ?
C40 N7 Fe3 123.1(5) . . ?
C15 O1 Fe1 134.5(6) . . ?
C1 O2 Fe1 137.2(7) . . ?
C44 N9 C45 108.1(7) . . ?
C44 N9 H9 125.9 . . ?
C45 N9 H9 125.9 . . ?
O17 C52 C51 123.6(7) . . ?
O17 C52 C46 118.3(7) . . ?
C51 C52 C46 118.0(7) . . ?
C45 N10 C43 104.5(7) . . ?
C58 C59 C54 117.3(7) . . ?
C58 C59 C60 121.9(7) . . ?
C54 C59 C60 120.6(7) . . ?
N20 C53 N18 111.2(7) . . ?
N20 C53 C51 125.3(7) . . ?
N18 C53 C51 123.4(7) . . ?
C22 N2 C16 107.9(8) . . ?
C22 N2 H2 126.1 . . ?
C16 N2 H2 126.1 . . ?
C31 N6 C29 103.8(7) . . ?
C31 N5 C30 107.6(7) . . ?
C31 N5 H5 126.2 . . ?
C30 N5 H5 126.2 . . ?
C50 C51 C52 120.3(7) . . ?
C50 C51 C53 118.6(7) . . ?
C52 C51 C53 120.9(7) . . ?
N18 C54 C59 129.9(6) 2 . ?
N18 C54 C55 109.6(7) 2 . ?
C59 C54 C55 120.4(7) . . ?
O14 C65 O13 125.0(7) . . ?
O14 C65 C64 119.7(7) . . ?
O13 C65 C64 115.2(7) . . ?
O10 C38 C32 118.5(7) . . ?
O10 C38 C37 123.0(8) . . ?
C32 C38 C37 118.4(8) . . ?
N9 C44 C64 133.4(7) . 6_556 ?
N9 C44 C43 105.1(7) . . ?
C64 C44 C43 121.4(7) 6_556 . ?
C39 N8 C41 107.1(7) . . ?
O21 C60 O19 123.4(6) . . ?
O21 C60 C59 120.9(7) . . ?
O19 C60 C59 115.7(6) . . ?
C56 C55 N20 134.3(8) . 2 ?
C56 C55 C54 120.8(8) . . ?
N20 C55 C54 104.9(6) 2 . ?
N7 C39 N8 111.1(8) . . ?
N7 C39 C37 125.0(7) . . ?
N8 C39 C37 123.8(8) . . ?
C33 C32 C38 119.8(8) . . ?
C33 C32 C31 118.0(8) . . ?
C38 C32 C31 122.2(8) . . ?
O5 C23 O6 125.0(7) . . ?
O5 C23 C21 117.4(7) . . ?
O6 C23 C21 117.6(8) . . ?
C63 C64 C44 119.2(7) . 6_556 ?
C63 C64 C65 120.4(7) . . ?
C44 C64 C65 120.4(7) 6_556 . ?
O1 C15 C9 122.9(9) . . ?
O1 C15 C14 119.4(8) . . ?
C9 C15 C14 117.8(8) . . ?
O7 C24 O25 124.4(7) . . ?
O7 C24 C25 117.2(7) . . ?
O25 C24 C25 118.2(7) . . ?
C36 C37 C38 118.9(8) . . ?
C36 C37 C39 120.5(8) . . ?
C38 C37 C39 120.6(8) . . ?
O12 C70 O11 121.8(8) . . ?
O12 C70 C69 118.6(7) . . ?
O11 C70 C69 119.6(7) . . ?
C48 C50 C51 122.1(7) . . ?
C48 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C47 C46 C52 118.6(7) . . ?
C47 C46 C45 119.0(7) . . ?
C52 C46 C45 122.3(7) . . ?
C16 N1 C17 105.7(7) . . ?
C21 C20 C19 119.0(9) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N2 C22 C21 133.0(8) . . ?
N2 C22 C17 105.2(7) . . ?
C21 C22 C17 121.8(8) . . ?
C26 C25 C30 117.3(8) . . ?
C26 C25 C24 123.2(8) . . ?
C30 C25 C24 119.1(7) . . ?
C8 N4 C7 106.9(8) . . ?
C8 N4 Fe1 128.2(8) . . ?
C7 N4 Fe1 123.6(7) . . ?
C33 C34 C36 117.0(8) . . ?
C33 C34 C35 121.9(9) . . ?
C36 C34 C35 121.0(9) . . ?
C10 C9 C15 118.9(10) . . ?
C10 C9 C8 119.1(10) . . ?
C15 C9 C8 121.8(9) . . ?
N10 C43 C61 129.1(8) . 6_556 ?
N10 C43 C44 110.1(7) . . ?
C61 C43 C44 120.7(8) 6_556 . ?
C11 C13 C14 123.0(11) . . ?
C11 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C59 C58 C57 122.9(8) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
N6 C31 N5 113.2(8) . . ?
N6 C31 C32 123.3(8) . . ?
N5 C31 C32 123.3(8) . . ?
C48 C47 C46 123.6(8) . . ?
C48 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
N10 C45 N9 112.1(7) . . ?
N10 C45 C46 124.0(7) . . ?
N9 C45 C46 123.8(7) . . ?
C37 C36 C34 122.8(8) . . ?
C37 C36 H36 118.6 . . ?
C34 C36 H36 118.6 . . ?
C40 C69 C67 116.9(9) 2_655 . ?
C40 C69 C70 121.5(8) 2_655 . ?
C67 C69 C70 121.6(9) . . ?
C64 C63 C62 119.3(8) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C20 C21 C22 117.2(8) . . ?
C20 C21 C23 123.9(8) . . ?
C22 C21 C23 118.7(8) . . ?
C34 C33 C32 123.1(9) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C25 C26 C27 122.2(9) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C47 C48 C50 117.4(7) . . ?
C47 C48 C49 121.7(8) . . ?
C50 C48 C49 120.8(8) . . ?
C25 C30 N5 134.4(7) . . ?
C25 C30 C29 122.3(8) . . ?
N5 C30 C29 103.3(7) . . ?
S1 C76 H76A 109.5 . . ?
S1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
S1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C27 C28 C29 119.4(9) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C55 C56 C57 119.1(8) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C13 C14 C15 119.2(9) . . ?
C13 C14 C16 119.4(9) . . ?
C15 C14 C16 121.4(8) . . ?
N1 C16 N2 111.3(8) . . ?
N1 C16 C14 125.5(8) . . ?
N2 C16 C14 123.1(9) . . ?
C61 C62 C63 122.0(9) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C40 C69 130.2(8) . 4_665 ?
N7 C40 C41 109.3(8) . . ?
C69 C40 C41 120.5(8) 4_665 . ?
N1 C17 C18 130.7(8) . . ?
N1 C17 C22 109.9(7) . . ?
C18 C17 C22 119.5(8) . . ?
N6 C29 C30 112.1(8) . . ?
N6 C29 C28 129.9(8) . . ?
C30 C29 C28 118.0(9) . . ?
C66 C67 C69 121.5(10) . . ?
C66 C67 H67A 107.0 . . ?
C69 C67 H67A 107.0 . . ?
C66 C67 H67B 107.0 . . ?
C69 C67 H67B 107.0 . . ?
H67A C67 H67B 106.7 . . ?
C18 C19 C20 123.8(9) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C11 C10 C9 122.1(10) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C28 C27 C26 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C8 N3 C6 110.0(10) . . ?
C8 N3 H3 125.0 . . ?
C6 N3 H3 125.0 . . ?
C58 C57 C56 119.5(8) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C19 C18 C17 118.7(8) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C43 C61 C62 117.3(9) 6_556 . ?
C43 C61 H61 121.4 6_556 . ?
C62 C61 H61 121.4 . . ?
O2 C1 O3 123.8(10) . . ?
O2 C1 C2 120.2(10) . . ?
O3 C1 C2 116.0(9) . . ?
C13 C11 C10 118.7(10) . . ?
C13 C11 C12 122.0(11) . . ?
C10 C11 C12 119.1(10) . . ?
C42 C41 C40 122.4(10) . . ?
C42 C41 N8 132.0(9) . . ?
C40 C41 N8 105.6(8) . . ?
C66 C42 C41 115.6(10) 4_665 . ?
C66 C42 H42 122.2 4_665 . ?
C41 C42 H42 122.2 . . ?
S1 C75 H75A 109.5 . . ?
S1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
S1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N4 C7 C6 108.8(7) . . ?
N4 C7 C2 131.2(7) . . ?
C6 C7 C2 120.0 . . ?
N3 C6 C7 103.7(7) . . ?
N3 C6 C5 136.2(7) . . ?
C7 C6 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.0(7) . . ?
C7 C2 C1 119.9(7) . . ?
S3 C74 H74A 109.5 . . ?
S3 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
S3 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C66 C42 123.2(10) . 2_655 ?
C67 C66 H66 118.4 . . ?
C42 C66 H66 118.4 2_655 . ?
N4 C8 N3 110.6(11) . . ?
N4 C8 C9 124.8(10) . . ?
N3 C8 C9 124.6(11) . . ?
S2 C78 H78A 109.5 . . ?
S2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
S2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
S2 C77 H77A 109.5 . . ?
S2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
S2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S3 C73 H73A 109.5 . . ?
S3 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
S3 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Fe4 O15 Fe5 136.9(3) . . ?
C53 N18 C54 105.8(6) . 4 ?
C53 N18 Fe4 129.3(5) . . ?
C54 N18 Fe4 124.5(5) 4 . ?
C53 N20 C55 108.5(6) . 4 ?
C53 N20 H20A 125.7 . . ?
C55 N20 H20A 125.7 4 . ?
H1SA O1S H1SB 109.7 . . ?
H1BA O1B H1BB 109.3 . . ?
C72 N11 C72 180.000(19) 7_556 . ?
N11 C72 C71 180.000(11) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9 O17 0.88 2.12 2.667(8) 120.0 . yes
N2 H2 O1 0.88 2.08 2.644(10) 121.1 . yes
N5 H5 O10 0.88 2.07 2.634(9) 121.2 . yes
N20 H20A O1S 0.88 1.82 2.673(8) 161.9 . yes
O1S H1SB O26 0.98 1.84 2.688(11) 143.0 . yes
O1S H1SA N1 0.85 1.93 2.753(9) 161.5 8_556 yes
O1B H1BA N10 0.85 1.99 2.721(12) 143.8 . yes
O1B H1BB N8 0.85 2.13 2.635(11) 117.8 . yes

_refine_diff_density_max         1.168
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.108

_shelxl_version_number           2013-4



