#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303459
loop_
_publ_author_name
'Ioanna Papadaki'
'Christos D. Malliakas'
'Thomas Bakas'
'Pantelis N. Trikalitis'
_publ_contact_author_address
;    
Department of Chemistry
University of Crete
Voutes 71003, Heraklion
Greece
;
_publ_contact_author_email       ptrikal@chemistry.uoc.gr
_publ_contact_author_name        'Professor Pantelis N. Trikalitis'
_publ_section_title
;
Molecular Supertetrahedron Decorated with Exposed Sulfonate Groups Built
from Mixed-Valence Tetranuclear Fe33+Fe2+(μ3-O)(μ3-SO4)3(-CO2)3 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9968
_journal_page_last               9970
_journal_paper_doi               10.1021/ic901145d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C144 H192 Fe16 N24 O136 S24'
_chemical_formula_weight         6098.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   26.6256(12)
_cell_length_b                   26.6256(12)
_cell_length_c                   174.496(16)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.34
_cell_measurement_theta_min      0.53
_cell_volume                     107131(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  APEX2
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       223
_diffrn_reflns_limit_l_min       -211
_diffrn_reflns_number            102693
_diffrn_reflns_theta_full        16.34
_diffrn_reflns_theta_max         16.34
_diffrn_reflns_theta_min         0.53
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelogram
_exptl_crystal_F_000             37344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         27584
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                9242
_reflns_number_total             27584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901145d_si_002.cif
_cod_data_source_block           MOP-UoC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4303459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.3333 0.6667 -0.040547(10) 0.0581(5) Uani 1 3 d S . .
Fe2 Fe 0.39399(5) 0.64714(5) -0.015698(6) 0.0483(3) Uani 1 1 d . . .
Fe3 Fe 0.37075(5) 0.36935(5) 0.046235(6) 0.0529(3) Uani 1 1 d . . .
Fe4 Fe 0.28825(5) 0.36446(5) 0.060928(6) 0.0497(3) Uani 1 1 d . . .
Fe5 Fe 0.22727(5) 0.30304(5) 0.044148(6) 0.0542(3) Uani 1 1 d . . .
Fe6 Fe 0.28212(7) 0.18470(6) 0.057909(8) 0.0765(4) Uani 1 1 d . . .
O1 O 0.3333 0.6667 -0.01625(4) 0.047(2) Uani 1 3 d S . .
O2 O 0.29527(19) 0.34276(19) 0.05053(3) 0.0466(11) Uani 1 1 d . . .
S1 S 0.44004(8) 0.74711(8) -0.028230(10) 0.0511(5) Uani 1 1 d . . .
S2 S 0.37980(10) 0.32175(10) 0.062799(12) 0.0614(5) Uani 1 1 d . . .
S3 S 0.18688(9) 0.23190(9) 0.059707(11) 0.0583(5) Uani 1 1 d . . .
S4 S 0.29899(11) 0.24057(10) 0.040195(13) 0.0709(6) Uani 1 1 d . . .
O3 O 0.3952(2) 0.7299(2) -0.03439(3) 0.0544(13) Uani 1 1 d . . .
O4 O 0.4363(2) 0.6929(2) -0.02487(3) 0.0485(12) Uani 1 1 d . . .
O5 O 0.3517(2) 0.5751(2) -0.02199(3) 0.0512(12) Uani 1 1 d . . .
O6 O 0.3077(3) 0.2109(3) 0.03371(3) 0.090(2) Uani 1 1 d . . .
O7 O 0.2752(3) 0.1999(2) 0.04716(3) 0.0745(17) Uani 1 1 d . . .
O8 O 0.3554(2) 0.2924(2) 0.04257(3) 0.0641(15) Uani 1 1 d . . .
O9 O 0.2557(3) 0.2594(2) 0.03799(3) 0.0698(16) Uani 1 1 d . . .
O10 O 0.3318(2) 0.3307(2) 0.06580(3) 0.0552(14) Uani 1 1 d . . .
O11 O 0.4062(2) 0.3604(2) 0.05596(3) 0.0630(15) Uani 1 1 d . . .
O12 O 0.3534(3) 0.2608(2) 0.05996(3) 0.0797(18) Uani 1 1 d . . .
O13 O 0.4251(3) 0.3364(3) 0.06840(3) 0.0773(17) Uani 1 1 d . . .
O14 O 0.2268(3) 0.2098(2) 0.06161(3) 0.0728(16) Uani 1 1 d . . .
O15 O 0.2132(2) 0.2931(2) 0.06300(3) 0.0573(14) Uani 1 1 d . . .
O16 O 0.1841(2) 0.2358(2) 0.05120(3) 0.0565(13) Uani 1 1 d . . .
O17 O 0.1307(3) 0.1959(3) 0.06289(3) 0.0833(19) Uani 1 1 d . . .
O18 O 0.4967(2) 0.7843(2) -0.03150(3) 0.0648(15) Uani 1 1 d . . .
O19 O 0.2733(3) 0.6068(3) -0.04737(3) 0.0831(19) Uani 1 1 d . . .
O20 O 0.1541(3) 0.2605(2) 0.03723(3) 0.0830(19) Uani 1 1 d . . .
C1 C 0.1259(3) 0.2768(2) 0.03327(3) 0.281(13) Uiso 1 1 d R . .
H1 H 0.1410 0.3167 0.0331 0.337 Uiso 1 1 calc R . .
N1 N 0.0769(4) 0.2453(2) 0.02918(5) 0.197(6) Uiso 1 1 d R . .
C2 C 0.0473(5) 0.2687(2) 0.02610(6) 0.254(11) Uiso 1 1 d R . .
H2A H 0.0138 0.2392 0.0235 0.381 Uiso 1 1 calc R . .
H2B H 0.0716 0.2985 0.0225 0.381 Uiso 1 1 calc R . .
H2C H 0.0350 0.2851 0.0301 0.381 Uiso 1 1 calc R . .
C46 C 0.0685(4) 0.1816(5) 0.02744(5) 0.40(2) Uiso 1 1 d R . .
H46A H 0.0957 0.1762 0.0304 0.599 Uiso 1 1 calc R . .
H46B H 0.0752 0.1787 0.0221 0.599 Uiso 1 1 calc R . .
H46C H 0.0297 0.1524 0.0288 0.599 Uiso 1 1 calc R . .
O21 O 0.2794(2) 0.3868(2) 0.07172(3) 0.0595(14) Uani 1 1 d . . .
C3 C 0.2878(4) 0.4345(4) 0.07402(6) 0.076(3) Uiso 1 1 d . . .
H3 H 0.2869 0.4609 0.0706 0.091 Uiso 1 1 calc R . .
N2 N 0.2982(3) 0.4480(3) 0.08164(4) 0.077(2) Uiso 1 1 d . . .
C4 C 0.3083(4) 0.5048(4) 0.08463(5) 0.077(3) Uiso 1 1 d . . .
H4A H 0.3157 0.5070 0.0900 0.115 Uiso 1 1 calc R . .
H4B H 0.2746 0.5082 0.0837 0.115 Uiso 1 1 calc R . .
H4C H 0.3411 0.5358 0.0821 0.115 Uiso 1 1 calc R . .
C5 C 0.3174(7) 0.4133(6) 0.08682(9) 0.155(6) Uiso 1 1 d . . .
H5A H 0.3237 0.4284 0.0919 0.233 Uiso 1 1 calc R . .
H5B H 0.3526 0.4167 0.0849 0.233 Uiso 1 1 calc R . .
H5C H 0.2876 0.3732 0.0869 0.233 Uiso 1 1 calc R . .
O22 O 0.4568(2) 0.6248(3) -0.01512(3) 0.0688(16) Uani 1 1 d . . .
C6 C 0.4889(5) 0.6268(5) -0.00997(7) 0.097(3) Uani 1 1 d . . .
H6 H 0.4793 0.6305 -0.0050 0.116 Uiso 1 1 calc R . .
N3 N 0.5383(4) 0.6237(4) -0.01118(6) 0.106(3) Uani 1 1 d . . .
C7 C 0.5679(5) 0.6238(6) -0.00383(9) 0.135(5) Uani 1 1 d . . .
H7A H 0.6021 0.6217 -0.0050 0.202 Uiso 1 1 calc R . .
H7B H 0.5419 0.5909 -0.0008 0.202 Uiso 1 1 calc R . .
H7C H 0.5785 0.6588 -0.0010 0.202 Uiso 1 1 calc R . .
C8 C 0.5617(7) 0.6329(9) -0.01897(8) 0.210(10) Uani 1 1 d . . .
H8A H 0.5962 0.6299 -0.0190 0.315 Uiso 1 1 calc R . .
H8B H 0.5710 0.6708 -0.0207 0.315 Uiso 1 1 calc R . .
H8C H 0.5334 0.6040 -0.0223 0.315 Uiso 1 1 calc R . .
O23 O 0.4517(3) 0.3972(3) 0.04204(3) 0.0710(16) Uani 1 1 d . . .
C9 C 0.4845(3) 0.4388(4) 0.03784(5) 0.063(2) Uani 1 1 d . . .
H9 H 0.4758 0.4680 0.0369 0.075 Uiso 1 1 calc R . .
N4 N 0.5304(3) 0.4421(3) 0.03477(4) 0.0615(17) Uani 1 1 d . . .
C10 C 0.5503(5) 0.4025(5) 0.03654(7) 0.116(4) Uani 1 1 d . . .
H10A H 0.5857 0.4136 0.0338 0.174 Uiso 1 1 calc R . .
H10B H 0.5214 0.3640 0.0350 0.174 Uiso 1 1 calc R . .
H10C H 0.5571 0.4032 0.0420 0.174 Uiso 1 1 calc R . .
C11 C 0.5701(4) 0.4928(4) 0.02967(5) 0.070(2) Uani 1 1 d . . .
H11A H 0.6024 0.4887 0.0281 0.105 Uiso 1 1 calc R . .
H11B H 0.5839 0.5284 0.0325 0.105 Uiso 1 1 calc R . .
H11C H 0.5490 0.4933 0.0252 0.105 Uiso 1 1 calc R . .
O24 O 0.2596(3) 0.3647(2) 0.03573(3) 0.0683(16) Uani 1 1 d . . .
O25 O 0.3527(2) 0.3914(2) 0.03587(3) 0.0651(15) Uani 1 1 d . . .
C12 C 0.3105(4) 0.3926(4) 0.03284(5) 0.061(2) Uani 1 1 d . . .
C13 C 0.3165(4) 0.4228(4) 0.02578(5) 0.066(2) Uani 1 1 d . . .
C14 C 0.2727(5) 0.4195(5) 0.02166(6) 0.090(3) Uani 1 1 d . . .
H14 H 0.2353 0.3938 0.0233 0.108 Uiso 1 1 calc R . .
C15 C 0.3754(5) 0.4618(4) 0.02318(5) 0.085(3) Uani 1 1 d . . .
H15 H 0.4066 0.4645 0.0259 0.102 Uiso 1 1 calc R . .
C16 C 0.3855(4) 0.4948(4) 0.01667(5) 0.082(3) Uani 1 1 d . . .
S7 S 0.45821(14) 0.53917(19) 0.01344(3) 0.1330(15) Uani 1 1 d . . .
O26 O 0.4955(3) 0.5258(4) 0.01820(5) 0.155(4) Uani 1 1 d . . .
O27 O 0.4581(5) 0.5207(6) 0.00522(8) 0.186(4) Uani 1 1 d U . .
O28 O 0.4662(5) 0.6021(5) 0.01457(7) 0.171(4) Uani 1 1 d U . .
C17 C 0.2789(4) 0.4524(4) 0.01489(5) 0.069(2) Uani 1 1 d . . .
C18 C 0.3352(4) 0.4912(4) 0.01270(5) 0.075(3) Uani 1 1 d . . .
C19 C 0.2345(5) 0.4481(5) 0.01071(7) 0.121(5) Uani 1 1 d . . .
S8 S 0.16033(17) 0.3966(3) 0.01365(4) 0.280(5) Uani 1 1 d . . .
O29 O 0.1230 0.4008 0.0072 0.202 Uani 1 1 d . . .
O30 O 0.1574 0.4265 0.0214 0.441 Uani 1 1 d . . .
O31 O 0.1659 0.3446 0.0117 0.296 Uani 1 1 d . . .
C20 C 0.3426(5) 0.5267(4) 0.00600(5) 0.096(3) Uani 1 1 d . . .
H20 H 0.3798 0.5544 0.0045 0.115 Uiso 1 1 calc R . .
C21 C 0.2971(4) 0.5206(4) 0.00192(4) 0.057(2) Uani 1 1 d . . .
C22 C 0.2436(4) 0.4831(4) 0.00410(5) 0.076(3) Uani 1 1 d . . .
H22 H 0.2121 0.4796 0.0013 0.092 Uiso 1 1 calc R . .
C23 C 0.3082(4) 0.5609(4) -0.00463(4) 0.057(2) Uani 1 1 d . . .
O32 O 0.3613(2) 0.5982(2) -0.00636(3) 0.0620(14) Uani 1 1 d . . .
O33 O 0.4470(2) 0.7123(2) -0.00859(3) 0.0525(12) Uani 1 1 d . . .
O34 O 0.3333(3) 0.1503(3) 0.05450(5) 0.104(2) Uani 1 1 d . . .
O35 O 0.2856(4) 0.1600(4) 0.06905(5) 0.127(3) Uani 1 1 d . . .
O36 O 0.2139(4) 0.1038(3) 0.05671(6) 0.141(3) Uani 1 1 d . . .
O37 O 0.3995(2) 0.4525(2) 0.04922(3) 0.0637(15) Uani 1 1 d . . .
O38 O 0.3585(2) 0.4451(2) 0.06067(3) 0.0557(13) Uani 1 1 d . . .
C24 C 0.3956(3) 0.4751(3) 0.05542(5) 0.0524(18) Uani 1 1 d . . .
C25 C 0.4366(4) 0.5386(3) 0.05659(5) 0.065(2) Uani 1 1 d . . .
C26 C 0.4772(4) 0.5674(3) 0.05128(5) 0.064(2) Uani 1 1 d . . .
H26 H 0.4815 0.5473 0.0472 0.076 Uiso 1 1 calc R . .
C27 C 0.4316(3) 0.5669(3) 0.06309(4) 0.058(2) Uani 1 1 d . . .
H27 H 0.4041 0.5456 0.0668 0.070 Uiso 1 1 calc R . .
C28 C 0.4673(3) 0.6262(3) 0.06405(5) 0.061(2) Uani 1 1 d . . .
S5 S 0.46194(11) 0.65968(10) 0.072512(14) 0.0742(7) Uani 1 1 d . . .
O39 O 0.4452(3) 0.7032(2) 0.06969(4) 0.0814(18) Uani 1 1 d . . .
O40 O 0.5206(3) 0.6873(3) 0.07617(4) 0.091(2) Uani 1 1 d . . .
O41 O 0.4164(3) 0.6146(2) 0.07717(3) 0.0777(17) Uani 1 1 d . . .
C29 C 0.5140(3) 0.6286(3) 0.05184(5) 0.059(2) Uani 1 1 d . . .
C30 C 0.5607(4) 0.6617(4) 0.04640(5) 0.072(2) Uani 1 1 d . . .
S6 S 0.57644(17) 0.62535(14) 0.03918(2) 0.1218(14) Uani 1 1 d . . .
O42 O 0.5251(5) 0.5982(4) 0.03429(5) 0.186(6) Uani 1 1 d . . .
O43 O 0.5854(4) 0.5806(3) 0.04332(7) 0.164(5) Uani 1 1 d . . .
O44 O 0.6270(3) 0.6701(3) 0.03512(4) 0.119(3) Uani 1 1 d . . .
C31 C 0.1782(3) 0.4569(3) 0.05853(5) 0.057(2) Uani 1 1 d . . .
H31 H 0.2025 0.4615 0.0626 0.069 Uiso 1 1 calc R . .
C32 C 0.1273(4) 0.4066(4) 0.04687(5) 0.070(2) Uani 1 1 d . . .
H32 H 0.1196 0.3775 0.0433 0.084 Uiso 1 1 calc R . .
C33 C 0.1683(3) 0.4193(3) 0.05317(4) 0.0513(18) Uani 1 1 d . . .
C34 C 0.2017(4) 0.3867(4) 0.05305(5) 0.065(2) Uani 1 1 d . . .
O45 O 0.1867(2) 0.3454(2) 0.04830(3) 0.0567(13) Uani 1 1 d . . .
O46 O 0.2445(2) 0.4038(2) 0.05786(3) 0.0570(13) Uani 1 1 d . . .
C35 C 0.5100(2) 0.6615(2) 0.05799(3) 0.059(2) Uani 1 1 d . . .
C39 C 0.4272(2) 0.1296(2) 0.04771(3) 0.349(17) Uani 1 1 d RU . .
H39A H 0.4463 0.1147 0.0445 0.523 Uiso 1 1 calc R . .
H39B H 0.4232 0.1146 0.0528 0.523 Uiso 1 1 calc R . .
H39C H 0.4499 0.1712 0.0478 0.523 Uiso 1 1 calc R . .
C40 C 0.3304(2) 0.1293(2) 0.04697(3) 0.150(5) Uani 1 1 d RU . .
H40 H 0.3024 0.1277 0.0436 0.180 Uiso 1 1 calc R . .
C41 C 0.3675(2) 0.0997(2) 0.03627(3) 0.264(11) Uani 1 1 d RU . .
H41A H 0.3998 0.0943 0.0351 0.396 Uiso 1 1 calc R . .
H41B H 0.3708 0.1319 0.0334 0.396 Uiso 1 1 calc R . .
H41C H 0.3321 0.0652 0.0349 0.396 Uiso 1 1 calc R . .
N5 N 0.3673(2) 0.1111(2) 0.04441(3) 0.179(5) Uani 1 1 d RU . .
C42 C 0.3071(2) 0.1940(2) 0.07526(3) 0.51(3) Uiso 1 1 d R . .
H42 H 0.3246 0.2335 0.0743 0.611 Uiso 1 1 calc R . .
C43 C 0.1736(2) 0.0700(2) 0.06216(3) 0.332(17) Uiso 1 1 d R . .
H43 H 0.1777 0.0891 0.0668 0.398 Uiso 1 1 calc R . .
N6 N 0.1293(2) 0.0145(3) 0.06213(3) 1.29(10) Uiso 1 1 d R . .
N7 N 0.3072(2) 0.1801(2) 0.08258(3) 0.290(10) Uiso 1 1 d R . .
C44 C 0.0997(2) -0.0031(3) 0.06946(3) 0.317(14) Uiso 1 1 d R . .
H44A H 0.0669 -0.0415 0.0690 0.476 Uiso 1 1 calc R . .
H44B H 0.0868 0.0234 0.0709 0.476 Uiso 1 1 calc R . .
H44C H 0.1259 -0.0026 0.0733 0.476 Uiso 1 1 calc R . .
C45 C 0.2766(2) 0.1172(2) 0.08462(4) 0.218(9) Uiso 1 1 d R . .
H45A H 0.2795 0.1131 0.0900 0.327 Uiso 1 1 calc R . .
H45B H 0.2940 0.0983 0.0819 0.327 Uiso 1 1 calc R . .
H45C H 0.2365 0.0998 0.0832 0.327 Uiso 1 1 calc R . .
C47 C 0.3414(2) 0.2217(2) 0.08829(4) 0.51(3) Uiso 1 1 d R . .
H47A H 0.3339 0.2030 0.0932 0.768 Uiso 1 1 calc R . .
H47B H 0.3315 0.2518 0.0884 0.768 Uiso 1 1 calc R . .
H47C H 0.3818 0.2383 0.0871 0.768 Uiso 1 1 calc R . .
C48 C 0.1169(2) -0.0098(3) 0.05334(3) 0.328(15) Uiso 1 1 d R . .
H48A H 0.0835 -0.0480 0.0532 0.493 Uiso 1 1 calc R . .
H48B H 0.1500 -0.0111 0.0514 0.493 Uiso 1 1 calc R . .
H48C H 0.1098 0.0156 0.0502 0.493 Uiso 1 1 calc R . .
C49 C 0.2610(2) 0.5590(2) -0.04799(4) 0.180(7) Uiso 1 1 d R . .
H49 H 0.2816 0.5458 -0.0452 0.216 Uiso 1 1 calc R . .
N8 N 0.2191(2) 0.5219(2) -0.05252(5) 0.165(5) Uiso 1 1 d R . .
C50 C 0.1947(2) 0.4725(2) -0.05029(4) 0.224(9) Uiso 1 1 d R . .
H50A H 0.1651 0.4484 -0.0539 0.336 Uiso 1 1 calc R . .
H50B H 0.1775 0.4704 -0.0454 0.336 Uiso 1 1 calc R . .
H50C H 0.2222 0.4593 -0.0498 0.336 Uiso 1 1 calc R . .
C51 C 0.1806(2) 0.5404(2) -0.05663(5) 0.325(15) Uiso 1 1 d R . .
H51A H 0.2034 0.5802 -0.0582 0.488 Uiso 1 1 calc R . .
H51B H 0.1504 0.5364 -0.0532 0.488 Uiso 1 1 calc R . .
H51C H 0.1635 0.5164 -0.0611 0.488 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Fe1 O3 93.4(2) 2_665 . ?
O3 Fe1 O3 93.4(2) 2_665 3_565 ?
O3 Fe1 O3 93.4(2) . 3_565 ?
O3 Fe1 O19 90.0(2) 2_665 3_565 ?
O3 Fe1 O19 88.6(2) . 3_565 ?
O3 Fe1 O19 176.0(2) 3_565 3_565 ?
O3 Fe1 O19 88.6(2) 2_665 . ?
O3 Fe1 O19 176.0(3) . . ?
O3 Fe1 O19 90.0(2) 3_565 . ?
O19 Fe1 O19 87.9(3) 3_565 . ?
O3 Fe1 O19 176.0(2) 2_665 2_665 ?
O3 Fe1 O19 90.0(2) . 2_665 ?
O3 Fe1 O19 88.6(2) 3_565 2_665 ?
O19 Fe1 O19 87.9(3) 3_565 2_665 ?
O19 Fe1 O19 87.9(3) . 2_665 ?
O1 Fe2 O4 95.1(2) . . ?
O1 Fe2 O32 93.8(2) . . ?
O4 Fe2 O32 171.1(2) . . ?
O1 Fe2 O5 94.95(19) . . ?
O4 Fe2 O5 91.2(2) . . ?
O32 Fe2 O5 88.2(2) . . ?
O1 Fe2 O33 96.8(2) . . ?
O4 Fe2 O33 91.7(2) . . ?
O32 Fe2 O33 87.0(2) . . ?
O5 Fe2 O33 167.6(2) . . ?
O1 Fe2 O22 178.9(2) . . ?
O4 Fe2 O22 85.6(2) . . ?
O32 Fe2 O22 85.5(2) . . ?
O5 Fe2 O22 84.1(2) . . ?
O33 Fe2 O22 84.1(2) . . ?
O2 Fe3 O8 96.2(2) . . ?
O2 Fe3 O11 95.4(2) . . ?
O8 Fe3 O11 91.0(2) . . ?
O2 Fe3 O37 93.2(2) . . ?
O8 Fe3 O37 170.6(2) . . ?
O11 Fe3 O37 88.2(2) . . ?
O2 Fe3 O25 95.7(2) . . ?
O8 Fe3 O25 93.1(2) . . ?
O11 Fe3 O25 167.7(2) . . ?
O37 Fe3 O25 85.8(2) . . ?
O2 Fe3 O23 178.0(2) . . ?
O8 Fe3 O23 84.0(2) . . ?
O11 Fe3 O23 82.7(2) . . ?
O37 Fe3 O23 86.7(2) . . ?
O25 Fe3 O23 86.3(2) . . ?
O2 Fe4 O10 95.8(2) . . ?
O2 Fe4 O15 94.95(19) . . ?
O10 Fe4 O15 91.4(2) . . ?
O2 Fe4 O46 94.2(2) . . ?
O10 Fe4 O46 169.9(2) . . ?
O15 Fe4 O46 88.8(2) . . ?
O2 Fe4 O38 96.9(2) . . ?
O10 Fe4 O38 92.9(2) . . ?
O15 Fe4 O38 166.9(2) . . ?
O46 Fe4 O38 84.8(2) . . ?
O2 Fe4 O21 178.9(2) . . ?
O10 Fe4 O21 85.1(2) . . ?
O15 Fe4 O21 84.4(2) . . ?
O46 Fe4 O21 84.9(2) . . ?
O38 Fe4 O21 83.7(2) . . ?
O2 Fe5 O9 96.0(2) . . ?
O2 Fe5 O16 95.6(2) . . ?
O9 Fe5 O16 91.5(2) . . ?
O2 Fe5 O24 94.1(2) . . ?
O9 Fe5 O24 87.2(2) . . ?
O16 Fe5 O24 170.3(2) . . ?
O2 Fe5 O45 95.9(2) . . ?
O9 Fe5 O45 166.9(2) . . ?
O16 Fe5 O45 92.9(2) . . ?
O24 Fe5 O45 86.4(2) . . ?
O2 Fe5 O20 179.8(2) . . ?
O9 Fe5 O20 84.0(2) . . ?
O16 Fe5 O20 84.6(2) . . ?
O24 Fe5 O20 85.6(2) . . ?
O45 Fe5 O20 84.1(2) . . ?
O7 Fe6 O12 95.9(3) . . ?
O7 Fe6 O14 94.6(2) . . ?
O12 Fe6 O14 95.1(3) . . ?
O7 Fe6 O36 89.7(3) . . ?
O12 Fe6 O36 173.2(3) . . ?
O14 Fe6 O36 88.3(3) . . ?
O7 Fe6 O35 174.3(3) . . ?
O12 Fe6 O35 89.0(3) . . ?
O14 Fe6 O35 87.8(3) . . ?
O36 Fe6 O35 85.2(4) . . ?
O7 Fe6 O34 88.1(3) . . ?
O12 Fe6 O34 89.9(3) . . ?
O14 Fe6 O34 174.1(3) . . ?
O36 Fe6 O34 86.4(3) . . ?
O35 Fe6 O34 89.1(3) . . ?
Fe2 O1 Fe2 119.76(5) 2_665 3_565 ?
Fe2 O1 Fe2 119.76(5) 2_665 . ?
Fe2 O1 Fe2 119.76(5) 3_565 . ?
Fe3 O2 Fe5 120.0(2) . . ?
Fe3 O2 Fe4 119.6(2) . . ?
Fe5 O2 Fe4 119.9(2) . . ?
O18 S1 O3 109.0(3) . . ?
O18 S1 O5 112.8(3) . 2_665 ?
O3 S1 O5 107.3(3) . 2_665 ?
O18 S1 O4 110.8(3) . . ?
O3 S1 O4 108.9(3) . . ?
O5 S1 O4 108.0(3) 2_665 . ?
O13 S2 O12 113.1(4) . . ?
O13 S2 O11 108.2(3) . . ?
O12 S2 O11 106.6(3) . . ?
O13 S2 O10 112.4(3) . . ?
O12 S2 O10 108.2(3) . . ?
O11 S2 O10 108.2(3) . . ?
O17 S3 O14 111.3(4) . . ?
O17 S3 O16 111.2(3) . . ?
O14 S3 O16 108.7(3) . . ?
O17 S3 O15 109.8(3) . . ?
O14 S3 O15 107.5(3) . . ?
O16 S3 O15 108.2(3) . . ?
O6 S4 O8 110.7(4) . . ?
O6 S4 O9 109.5(4) . . ?
O8 S4 O9 110.0(3) . . ?
O6 S4 O7 110.5(4) . . ?
O8 S4 O7 107.4(4) . . ?
O9 S4 O7 108.7(3) . . ?
S1 O3 Fe1 147.8(3) . . ?
S1 O4 Fe2 130.1(3) . . ?
S1 O5 Fe2 129.9(3) 3_565 . ?
S4 O7 Fe6 149.3(4) . . ?
S4 O8 Fe3 129.3(3) . . ?
S4 O9 Fe5 129.0(3) . . ?
S2 O10 Fe4 131.1(3) . . ?
S2 O11 Fe3 131.7(4) . . ?
S2 O12 Fe6 148.6(4) . . ?
S3 O14 Fe6 148.2(4) . . ?
S3 O15 Fe4 131.1(3) . . ?
S3 O16 Fe5 130.4(3) . . ?
C49 O19 Fe1 127.9(6) . . ?
C1 O20 Fe5 134.07(16) . . ?
O20 C1 N1 129.9 . . ?
C2 N1 C1 122.4 . . ?
C2 N1 C46 127.2 . . ?
C1 N1 C46 109.5 . . ?
C3 O21 Fe4 127.9(6) . . ?
O21 C3 N2 119.4(9) . . ?
C3 N2 C4 121.0(8) . . ?
C3 N2 C5 119.7(9) . . ?
C4 N2 C5 117.0(9) . . ?
C6 O22 Fe2 133.0(7) . . ?
O22 C6 N3 123.7(11) . . ?
C6 N3 C8 118.3(10) . . ?
C6 N3 C7 112.7(10) . . ?
C8 N3 C7 127.7(11) . . ?
C9 O23 Fe3 132.7(5) . . ?
O23 C9 N4 121.2(8) . . ?
C9 N4 C10 123.1(8) . . ?
C9 N4 C11 121.0(7) . . ?
C10 N4 C11 115.6(7) . . ?
C12 O24 Fe5 130.4(5) . . ?
C12 O25 Fe3 136.5(5) . . ?
O25 C12 O24 121.4(7) . . ?
O25 C12 C13 121.6(8) . . ?
O24 C12 C13 116.9(8) . . ?
C14 C13 C12 125.2(8) . . ?
C14 C13 C15 118.2(8) . . ?
C12 C13 C15 116.5(8) . . ?
C13 C14 C17 125.1(9) . . ?
C16 C15 C13 120.6(9) . . ?
C15 C16 C18 117.8(9) . . ?
C15 C16 S7 119.0(8) . . ?
C18 C16 S7 123.2(7) . . ?
O26 S7 O27 110.3(7) . . ?
O26 S7 O28 115.8(7) . . ?
O27 S7 O28 115.8(7) . . ?
O26 S7 C16 107.6(5) . . ?
O27 S7 C16 104.9(6) . . ?
O28 S7 C16 100.9(6) . . ?
C19 C17 C18 119.5(8) . . ?
C19 C17 C14 124.7(9) . . ?
C18 C17 C14 115.9(9) . . ?
C17 C18 C20 116.9(9) . . ?
C17 C18 C16 122.0(8) . . ?
C20 C18 C16 121.0(9) . . ?
C17 C19 C22 121.9(9) . . ?
C17 C19 S8 119.1(7) . . ?
C22 C19 S8 119.0(8) . . ?
O31 S8 O29 105.5(5) . . ?
O31 S8 O30 134.8(3) . . ?
O29 S8 O30 112.9(5) . . ?
O31 S8 C19 93.5(6) . . ?
O29 S8 C19 103.6(4) . . ?
O30 S8 C19 99.6(6) . . ?
C21 C20 C18 121.8(9) . . ?
C22 C21 C20 120.3(8) . . ?
C22 C21 C23 120.9(8) . . ?
C20 C21 C23 118.5(8) . . ?
C21 C22 C19 119.5(9) . . ?
O33 C23 O32 123.6(7) 3_565 . ?
O33 C23 C21 117.5(8) 3_565 . ?
O32 C23 C21 118.6(7) . . ?
C23 O32 Fe2 130.2(5) . . ?
C23 O33 Fe2 131.9(5) 2_665 . ?
C40 O34 Fe6 121.5(5) . . ?
C42 O35 Fe6 128.0(5) . . ?
C43 O36 Fe6 128.1(7) . . ?
C24 O37 Fe3 131.7(5) . . ?
C24 O38 Fe4 133.5(5) . . ?
O37 C24 O38 122.2(7) . . ?
O37 C24 C25 117.7(7) . . ?
O38 C24 C25 120.1(7) . . ?
C26 C25 C27 121.2(8) . . ?
C26 C25 C24 118.5(7) . . ?
C27 C25 C24 120.3(7) . . ?
C25 C26 C29 120.4(8) . . ?
C28 C27 C25 121.0(8) . . ?
C27 C28 C35 120.3(7) . . ?
C27 C28 S5 119.5(6) . . ?
C35 C28 S5 120.2(5) . . ?
O41 S5 O40 113.6(4) . . ?
O41 S5 O39 111.7(4) . . ?
O40 S5 O39 113.4(4) . . ?
O41 S5 C28 107.2(4) . . ?
O40 S5 C28 106.1(4) . . ?
O39 S5 C28 104.0(4) . . ?
C35 C29 C26 122.4(7) . . ?
C35 C29 C30 115.0(6) . . ?
C26 C29 C30 122.6(8) . . ?
C32 C30 C29 121.2(8) 2_665 . ?
C32 C30 S6 118.9(6) 2_665 . ?
C29 C30 S6 119.9(7) . . ?
O44 S6 O42 112.0(6) . . ?
O44 S6 O43 115.5(6) . . ?
O42 S6 O43 111.5(6) . . ?
O44 S6 C30 106.0(4) . . ?
O42 S6 C30 105.6(5) . . ?
O43 S6 C30 105.4(5) . . ?
C33 C31 C35 118.2(7) . 3_565 ?
C30 C32 C33 117.3(7) 3_565 . ?
C31 C33 C32 123.9(7) . . ?
C31 C33 C34 120.0(7) . . ?
C32 C33 C34 116.1(7) . . ?
O45 C34 O46 124.3(8) . . ?
O45 C34 C33 118.8(8) . . ?
O46 C34 C33 116.9(7) . . ?
C34 O45 Fe5 133.2(6) . . ?
C34 O46 Fe4 129.1(5) . . ?
C31 C35 C29 123.9(5) 2_665 . ?
C31 C35 C28 121.5(6) 2_665 . ?
C29 C35 C28 114.5(6) . . ?
N5 C40 O34 122.4(4) . . ?
C40 N5 C41 118.2 . . ?
C40 N5 C39 125.6 . . ?
C41 N5 C39 108.8 . . ?
N7 C42 O35 130.3(4) . . ?
N6 C43 O36 132.8(4) . . ?
C43 N6 C44 112.6 . . ?
C43 N6 C48 109.2 . . ?
C44 N6 C48 136.9 . . ?
C42 N7 C47 122.9 . . ?
C42 N7 C45 117.7 . . ?
C47 N7 C45 118.8 . . ?
O19 C49 N8 123.5(5) . . ?
C50 N8 C49 114.6 . . ?
C50 N8 C51 115.1 . . ?
C49 N8 C51 119.6 . . ?
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 O3 1.982(5) 2_665 ?
Fe1 O3 1.982(5) . ?
Fe1 O3 1.982(5) 3_565 ?
Fe1 O19 1.991(6) 3_565 ?
Fe1 O19 1.991(6) . ?
Fe1 O19 1.991(6) 2_665 ?
Fe2 O1 1.9305(11) . ?
Fe2 O4 1.986(4) . ?
Fe2 O32 1.993(5) . ?
Fe2 O5 1.998(5) . ?
Fe2 O33 2.023(5) . ?
Fe2 O22 2.039(6) . ?
Fe3 O2 1.918(4) . ?
Fe3 O8 1.983(5) . ?
Fe3 O11 2.012(5) . ?
Fe3 O37 2.017(5) . ?
Fe3 O25 2.031(5) . ?
Fe3 O23 2.034(5) . ?
Fe4 O2 1.941(5) . ?
Fe4 O10 1.980(5) . ?
Fe4 O15 1.984(5) . ?
Fe4 O46 1.991(5) . ?
Fe4 O38 2.023(5) . ?
Fe4 O21 2.024(5) . ?
Fe5 O2 1.929(5) . ?
Fe5 O9 1.990(5) . ?
Fe5 O16 1.997(5) . ?
Fe5 O24 2.045(5) . ?
Fe5 O45 2.045(5) . ?
Fe5 O20 2.081(6) . ?
Fe6 O7 1.947(6) . ?
Fe6 O12 1.998(6) . ?
Fe6 O14 2.005(6) . ?
Fe6 O36 2.018(8) . ?
Fe6 O35 2.069(8) . ?
Fe6 O34 2.073(7) . ?
O1 Fe2 1.9305(11) 2_665 ?
O1 Fe2 1.9305(11) 3_565 ?
S1 O18 1.444(5) . ?
S1 O3 1.498(5) . ?
S1 O5 1.512(5) 2_665 ?
S1 O4 1.514(5) . ?
S2 O13 1.446(6) . ?
S2 O12 1.494(6) . ?
S2 O11 1.502(5) . ?
S2 O10 1.506(5) . ?
S3 O17 1.425(6) . ?
S3 O14 1.486(6) . ?
S3 O16 1.492(5) . ?
S3 O15 1.529(5) . ?
S4 O6 1.464(6) . ?
S4 O8 1.503(6) . ?
S4 O9 1.518(6) . ?
S4 O7 1.538(6) . ?
O5 S1 1.512(5) 3_565 ?
O19 C49 1.148(8) . ?
O20 C1 1.245(6) . ?
C1 N1 1.349(7) . ?
N1 C2 1.339(7) . ?
N1 C46 1.624(8) . ?
O21 C3 1.241(10) . ?
C3 N2 1.369(11) . ?
N2 C4 1.492(11) . ?
N2 C5 1.550(15) . ?
O22 C6 1.222(11) . ?
C6 N3 1.373(13) . ?
N3 C8 1.466(16) . ?
N3 C7 1.505(15) . ?
O23 C9 1.249(9) . ?
C9 N4 1.296(9) . ?
N4 C10 1.431(11) . ?
N4 C11 1.518(10) . ?
O24 C12 1.278(9) . ?
O25 C12 1.259(10) . ?
C12 C13 1.435(11) . ?
C13 C14 1.334(12) . ?
C13 C15 1.456(12) . ?
C14 C17 1.430(12) . ?
C15 C16 1.377(11) . ?
C16 C18 1.470(13) . ?
C16 S7 1.780(10) . ?
S7 O26 1.468(7) . ?
S7 O27 1.517(13) . ?
S7 O28 1.591(11) . ?
C17 C19 1.345(13) . ?
C17 C18 1.382(12) . ?
C18 C20 1.452(11) . ?
C19 C22 1.425(11) . ?
C19 S8 1.826(11) . ?
S8 O31 1.503(9) . ?
S8 O29 1.539(4) . ?
S8 O30 1.585(9) . ?
C20 C21 1.342(12) . ?
C21 C22 1.323(11) . ?
C21 C23 1.494(10) . ?
C23 O33 1.260(9) 3_565 ?
C23 O32 1.293(9) . ?
O33 C23 1.260(9) 2_665 ?
O34 C40 1.417(9) . ?
O35 C42 1.343(11) . ?
O36 C43 1.378(11) . ?
O37 C24 1.265(9) . ?
O38 C24 1.290(8) . ?
C24 C25 1.499(11) . ?
C25 C26 1.336(11) . ?
C25 C27 1.404(10) . ?
C26 C29 1.425(10) . ?
C27 C28 1.387(10) . ?
C28 C35 1.492(9) . ?
C28 S5 1.767(9) . ?
S5 O41 1.456(6) . ?
S5 O40 1.496(7) . ?
S5 O39 1.517(7) . ?
C29 C35 1.422(10) . ?
C29 C30 1.458(11) . ?
C30 C32 1.365(11) 2_665 ?
C30 S6 1.764(9) . ?
S6 O44 1.460(7) . ?
S6 O42 1.461(12) . ?
S6 O43 1.510(11) . ?
C31 C33 1.298(10) . ?
C31 C35 1.384(9) 3_565 ?
C32 C30 1.365(11) 3_565 ?
C32 C33 1.465(11) . ?
C33 C34 1.520(11) . ?
C34 O45 1.271(9) . ?
C34 O46 1.301(10) . ?
C35 C31 1.384(9) 2_665 ?
C39 N5 1.5281 . ?
C40 N5 1.3662 . ?
C41 N5 1.4543 . ?
C42 N7 1.3300 . ?
C43 N6 1.3540 . ?
N6 C44 1.4509 . ?
N6 C48 1.6333 . ?
N7 C47 1.4283 . ?
N7 C45 1.4926 . ?
C49 N8 1.3195 . ?
N8 C50 1.2045 . ?
N8 C51 1.5222 . ?
