#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519527.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_1519527
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C31H60F12Fe2N18O16S4
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              987
_journal_year                    2003
_chemical_formula_sum            'C31 H60 F12 Fe2 N18 O16 S4'
_chemical_formula_weight         1408.91
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1190(6)
_cell_length_b                   21.7004(3)
_cell_length_c                   21.8150(4)
_cell_measurement_reflns_used    13368
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     11417.8(4)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83136
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         12808
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1031P)²+7.8589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                9603
_reflns_number_total             12808
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-987.cif
_cod_data_source_block           s93
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003)
 University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/987)

More at:
http://ecrystals.chem.soton.ac.uk/987/
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               1519527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'
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 0.74970(2) 0.43034(2) 0.65512(4) 0.02271(14) Uani 1 1 d . . .
Fe2 Fe 0.75350(2) 0.26951(2) 0.65438(4) 0.02409(15) Uani 1 1 d . . .
C1 C 0.6336(3) 0.4755(3) 0.7956(4) 0.060(2) Uani 1 1 d . . .
H1A H 0.6103 0.5089 0.7796 0.089 Uiso 1 1 calc R . .
H1B H 0.6586 0.4918 0.8270 0.089 Uiso 1 1 calc R . .
H1C H 0.6099 0.4435 0.8136 0.089 Uiso 1 1 calc R . .
C2 C 0.6673(2) 0.4480(2) 0.7436(3) 0.0391(13) Uani 1 1 d . . .
C3 C 0.6541(2) 0.3894(2) 0.7156(3) 0.0380(13) Uani 1 1 d . . .
C4 C 0.6102(3) 0.3482(3) 0.7384(4) 0.064(2) Uani 1 1 d . . .
H4A H 0.6120 0.3088 0.7165 0.096 Uiso 1 1 calc R . .
H4B H 0.5739 0.3673 0.7314 0.096 Uiso 1 1 calc R . .
H4C H 0.6154 0.3411 0.7823 0.096 Uiso 1 1 calc R . .
C5 C 0.6114(2) 0.3455(2) 0.5718(3) 0.0356(13) Uani 1 1 d . . .
H5A H 0.6138 0.3863 0.5909 0.053 Uiso 1 1 calc R . .
H5B H 0.5753 0.3271 0.5812 0.053 Uiso 1 1 calc R . .
H5C H 0.6155 0.3496 0.5273 0.053 Uiso 1 1 calc R . .
C6 C 0.6558(2) 0.3058(2) 0.5960(2) 0.0281(10) Uani 1 1 d . . .
C7 C 0.6704(2) 0.2472(2) 0.5675(2) 0.0293(11) Uani 1 1 d . . .
C8 C 0.6390(3) 0.2172(2) 0.5177(3) 0.0429(14) Uani 1 1 d . . .
H8A H 0.6243 0.1777 0.5323 0.064 Uiso 1 1 calc R . .
H8B H 0.6636 0.2101 0.4827 0.064 Uiso 1 1 calc R . .
H8C H 0.6083 0.2439 0.5052 0.064 Uiso 1 1 calc R . .
N1 N 0.72367(18) 0.53366(17) 0.7372(2) 0.0296(9) Uani 1 1 d . . .
H1D H 0.7025 0.5532 0.7637 0.035 Uiso 1 1 calc R . .
H1E H 0.7530 0.5521 0.7217 0.035 Uiso 1 1 calc R . .
N2 N 0.71093(17) 0.47444(17) 0.7201(2) 0.0278(9) Uani 1 1 d . . .
N3 N 0.68651(15) 0.37730(16) 0.66890(18) 0.0251(9) Uani 1 1 d . . .
N4 N 0.68748(16) 0.31842(15) 0.64236(19) 0.0271(10) Uani 1 1 d . . .
N5 N 0.71563(18) 0.22313(16) 0.59062(19) 0.0274(9) Uani 1 1 d . . .
N6 N 0.7327(2) 0.16543(18) 0.5723(2) 0.0339(10) Uani 1 1 d . . .
H6A H 0.7133 0.1448 0.5451 0.041 Uiso 1 1 calc R . .
H6B H 0.7631 0.1493 0.5878 0.041 Uiso 1 1 calc R . .
C11 C 0.6892(2) 0.4764(2) 0.4785(2) 0.0371(12) Uani 1 1 d . . .
H11A H 0.7060 0.5162 0.4680 0.056 Uiso 1 1 calc R . .
H11B H 0.6498 0.4822 0.4875 0.056 Uiso 1 1 calc R . .
H11C H 0.6934 0.4479 0.4439 0.056 Uiso 1 1 calc R . .
C12 C 0.71760(19) 0.4503(2) 0.5334(2) 0.0277(10) Uani 1 1 d . . .
C13 C 0.7492(2) 0.3925(2) 0.5330(2) 0.0282(10) Uani 1 1 d . . .
C14 C 0.7528(2) 0.3530(2) 0.4778(3) 0.0334(12) Uani 1 1 d . . .
H14A H 0.7768 0.3176 0.4863 0.050 Uiso 1 1 calc R . .
H14B H 0.7682 0.3769 0.4437 0.050 Uiso 1 1 calc R . .
H14C H 0.7156 0.3384 0.4668 0.050 Uiso 1 1 calc R . .
C15 C 0.8849(2) 0.3526(2) 0.5561(3) 0.0324(12) Uani 1 1 d . . .
H15A H 0.8678 0.3933 0.5514 0.049 Uiso 1 1 calc R . .
H15B H 0.8929 0.3354 0.5155 0.049 Uiso 1 1 calc R . .
H15C H 0.9195 0.3566 0.5793 0.049 Uiso 1 1 calc R . .
C16 C 0.84631(19) 0.3111(2) 0.5894(2) 0.0253(10) Uani 1 1 d . . .
C17 C 0.86336(19) 0.2521(2) 0.6178(2) 0.0264(10) Uani 1 1 d . . .
C18 C 0.9203(2) 0.2267(2) 0.6129(2) 0.0323(11) Uani 1 1 d . . .
H18A H 0.9186 0.1849 0.5959 0.048 Uiso 1 1 calc R . .
H18B H 0.9374 0.2255 0.6536 0.048 Uiso 1 1 calc R . .
H18C H 0.9425 0.2530 0.5858 0.048 Uiso 1 1 calc R . .
N11 N 0.68851(19) 0.52944(18) 0.5960(2) 0.0390(11) Uani 1 1 d . . .
H11D H 0.6729 0.5481 0.5646 0.047 Uiso 1 1 calc R . .
H11E H 0.6869 0.5461 0.6327 0.047 Uiso 1 1 calc R . .
N12 N 0.71502(17) 0.47517(18) 0.5877(2) 0.0271(9) Uani 1 1 d . . .
N13 N 0.77130(17) 0.38060(16) 0.58578(18) 0.0234(8) Uani 1 1 d . . .
N14 N 0.79358(17) 0.32196(16) 0.59859(18) 0.0234(9) Uani 1 1 d . . .
N15 N 0.82404(16) 0.22579(16) 0.6487(2) 0.0274(8) Uani 1 1 d . . .
N16 N 0.83378(18) 0.16919(17) 0.6735(2) 0.0345(10) Uani 1 1 d . . .
H16A H 0.8662 0.1513 0.6684 0.041 Uiso 1 1 calc R . .
H16B H 0.8076 0.1505 0.6946 0.041 Uiso 1 1 calc R . .
C21 C 0.9147(2) 0.4866(2) 0.6952(3) 0.0350(11) Uani 1 1 d . . .
H21A H 0.9109 0.5234 0.7208 0.052 Uiso 1 1 calc R . .
H21B H 0.9287 0.4984 0.6547 0.052 Uiso 1 1 calc R . .
H21C H 0.9408 0.4579 0.7145 0.052 Uiso 1 1 calc R . .
C22 C 0.85980(19) 0.4563(2) 0.6885(2) 0.0264(10) Uani 1 1 d . . .
C23 C 0.8466(2) 0.3956(2) 0.7149(2) 0.0278(10) Uani 1 1 d . . .
C24 C 0.8901(2) 0.3564(2) 0.7434(3) 0.0291(11) Uani 1 1 d . . .
H24A H 0.8744 0.3161 0.7538 0.044 Uiso 1 1 calc R . .
H24B H 0.9039 0.3764 0.7807 0.044 Uiso 1 1 calc R . .
H24C H 0.9208 0.3510 0.7144 0.044 Uiso 1 1 calc R . .
C25 C 0.7753(3) 0.3410(3) 0.8333(3) 0.0436(14) Uani 1 1 d . . .
H25A H 0.7854 0.3833 0.8220 0.065 Uiso 1 1 calc R . .
H25B H 0.8058 0.3222 0.8564 0.065 Uiso 1 1 calc R . .
H25C H 0.7418 0.3417 0.8587 0.065 Uiso 1 1 calc R . .
C26 C 0.7646(2) 0.3044(2) 0.7768(2) 0.0296(10) Uani 1 1 d . . .
C27 C 0.73688(19) 0.2437(2) 0.7787(2) 0.0268(10) Uani 1 1 d . . .
C28 C 0.7212(2) 0.2113(2) 0.8369(2) 0.0381(12) Uani 1 1 d . . .
H28A H 0.7405 0.1716 0.8391 0.057 Uiso 1 1 calc R . .
H28B H 0.6810 0.2043 0.8375 0.057 Uiso 1 1 calc R . .
H28C H 0.7317 0.2367 0.8721 0.057 Uiso 1 1 calc R . .
N21 N 0.82201(18) 0.53566(18) 0.6318(2) 0.0351(10) Uani 1 1 d . . .
H21D H 0.8528 0.5571 0.6358 0.042 Uiso 1 1 calc R . .
H21E H 0.7939 0.5510 0.6111 0.042 Uiso 1 1 calc R . .
N22 N 0.81784(15) 0.47888(14) 0.6577(2) 0.0255(8) Uani 1 1 d . . .
N23 N 0.79524(16) 0.38058(16) 0.70914(17) 0.0230(8) Uani 1 1 d . . .
N24 N 0.77684(16) 0.32092(16) 0.72197(18) 0.0230(9) Uani 1 1 d . . .
N25 N 0.72751(17) 0.22211(18) 0.72449(19) 0.0283(9) Uani 1 1 d . . .
N26 N 0.70671(18) 0.16365(18) 0.7195(2) 0.0327(10) Uani 1 1 d . . .
H26A H 0.7001 0.1418 0.7526 0.039 Uiso 1 1 calc R . .
H26B H 0.7000 0.1479 0.6830 0.039 Uiso 1 1 calc R . .
C31 C 0.54442(19) 0.1778(2) 0.7409(2) 0.0405(13) Uani 1 1 d D . .
O31 O 0.60200(12) 0.13700(14) 0.6506(2) 0.0386(8) Uani 1 1 d D . .
O32 O 0.55523(15) 0.23465(15) 0.6384(2) 0.0481(11) Uani 1 1 d D . .
O33 O 0.50236(14) 0.13923(16) 0.64001(17) 0.0404(9) Uani 1 1 d D . .
F31 F 0.53371(15) 0.12313(15) 0.76568(16) 0.0529(8) Uani 1 1 d D . .
F32 F 0.50333(13) 0.21594(15) 0.75567(17) 0.0532(9) Uani 1 1 d D . .
F33 F 0.59045(13) 0.20031(16) 0.76663(16) 0.0531(9) Uani 1 1 d D . .
S31 S 0.55172(4) 0.17157(5) 0.65778(7) 0.0330(3) Uani 1 1 d D . .
C34 C 0.9191(3) 0.1697(3) 0.4347(3) 0.078(2) Uani 1 1 d D . .
O34 O 0.8585(2) 0.1262(2) 0.5229(2) 0.0608(13) Uani 1 1 d D . .
O35 O 0.8338(3) 0.2216(2) 0.4790(3) 0.0876(19) Uani 1 1 d D . .
O36 O 0.8219(2) 0.1275(3) 0.4211(3) 0.0884(19) Uani 1 1 d D . .
F34 F 0.9541(2) 0.1945(3) 0.4738(3) 0.122(2) Uani 1 1 d D . .
F35 F 0.9151(3) 0.2052(3) 0.3853(2) 0.117(2) Uani 1 1 d D . .
F36 F 0.9397(3) 0.1164(3) 0.4168(3) 0.138(3) Uani 1 1 d D . .
S34 S 0.85097(7) 0.16007(7) 0.46806(7) 0.0479(4) Uani 1 1 d D . .
C37 C 0.8937(3) 0.5593(3) 0.8917(2) 0.0580(18) Uani 1 1 d D . .
O37 O 0.7915(2) 0.5334(2) 0.8846(3) 0.090(2) Uani 1 1 d D . .
O38 O 0.8549(2) 0.46482(16) 0.8358(2) 0.0679(15) Uani 1 1 d D . .
O39 O 0.83716(16) 0.56378(17) 0.79201(18) 0.0449(10) Uani 1 1 d D . .
F37 F 0.94261(18) 0.5472(2) 0.8666(2) 0.0819(14) Uani 1 1 d D . .
F38 F 0.88821(18) 0.61993(15) 0.89677(18) 0.0645(11) Uani 1 1 d D . .
F39 F 0.8932(3) 0.5363(2) 0.94776(18) 0.0967(17) Uani 1 1 d D . .
S37 S 0.83773(6) 0.52664(6) 0.84607(7) 0.0402(3) Uani 1 1 d D . .
C40 C 0.9402(2) 0.1454(3) 0.8212(3) 0.0663(9) Uani 0.833(4) 1 d PDU A 1
O40 O 0.8642(3) 0.2283(2) 0.8242(5) 0.120(3) Uani 0.833(4) 1 d PDU A 1
O41 O 0.8352(2) 0.1242(2) 0.8130(3) 0.0567(11) Uani 0.833(4) 1 d PDU A 1
O42 O 0.8726(3) 0.1591(5) 0.9094(2) 0.110(2) Uani 0.833(4) 1 d PDU A 1
F40 F 0.9453(3) 0.1485(6) 0.7619(3) 0.186(3) Uani 0.833(4) 1 d PDU A 1
F41 F 0.9518(2) 0.0882(3) 0.8408(4) 0.1027(15) Uani 0.833(4) 1 d PDU A 1
F42 F 0.9764(2) 0.1831(3) 0.8476(4) 0.123(2) Uani 0.833(4) 1 d PDU A 1
S40 S 0.86977(9) 0.16749(9) 0.84406(11) 0.0504(5) Uani 0.833(4) 1 d PDU A 1
C50 C 0.9254(6) 0.1536(9) 0.8728(8) 0.0663(9) Uani 0.167(4) 1 d PDU A 2
O50 O 0.8526(12) 0.2148(7) 0.8119(17) 0.120(3) Uani 0.167(4) 1 d PDU A 2
O51 O 0.8307(8) 0.1121(11) 0.8382(11) 0.0567(11) Uani 0.167(4) 1 d PDU A 2
O52 O 0.9000(10) 0.1324(16) 0.7607(8) 0.110(2) Uani 0.167(4) 1 d PDU A 2
F50 F 0.9037(11) 0.147(2) 0.9279(8) 0.186(3) Uani 0.167(4) 1 d PDU A 2
F51 F 0.9628(9) 0.1094(11) 0.8636(15) 0.1027(15) Uani 0.167(4) 1 d PDU A 2
F52 F 0.9543(11) 0.2059(10) 0.8717(18) 0.123(2) Uani 0.167(4) 1 d PDU A 2
S50 S 0.8718(4) 0.1536(5) 0.8143(5) 0.0504(5) Uani 0.167(4) 1 d PDU A 2
O101 O 0.6905(4) 0.0658(5) 0.4922(6) 0.043(4) Uani 0.62(4) 1 d P B 1
O102 O 0.7040(10) 0.0918(14) 0.4636(14) 0.078(9) Uani 0.38(4) 1 d P B 2
O111 O 1.0000 0.5000 1.0444(6) 0.132(4) Uani 1 2 d SD . .
C111 C 0.9775(13) 0.4462(12) 1.0132(19) 0.166(7) Uani 0.50 1 d PD C 1
H11F H 0.9870 0.4487 0.9691 0.199 Uiso 0.50 1 calc PR C 1
H11G H 0.9955 0.4088 1.0300 0.199 Uiso 0.50 1 calc PR C 1
C112 C 0.9187(14) 0.440(2) 1.0191(16) 0.081(5) Uani 0.50 1 d PD C 1
H11H H 0.9013 0.4807 1.0179 0.122 Uiso 0.50 1 calc PR C 1
H11I H 0.9099 0.4198 1.0581 0.122 Uiso 0.50 1 calc PR C 1
H11J H 0.9044 0.4147 0.9852 0.122 Uiso 0.50 1 calc PR C 1
C211 C 0.9757(10) 0.4478(12) 1.0118(16) 0.166(7) Uani 0.50 1 d PD C 2
C212 C 0.9218(14) 0.431(2) 1.0350(16) 0.081(5) Uani 0.50 1 d PD C 2
H21F H 0.8977 0.4672 1.0353 0.122 Uiso 0.50 1 calc PR C 2
H21G H 0.9256 0.4150 1.0768 0.122 Uiso 0.50 1 calc PR C 2
H21H H 0.9056 0.3990 1.0087 0.122 Uiso 0.50 1 calc PR C 2
O112 O 1.0010(9) 0.4124(7) 0.9798(7) 0.143(9) Uani 0.50 1 d PD C 2
C120 C 0.5871(5) 0.5676(7) 0.6686(7) 0.065(4) Uani 0.50 1 d PU . .
H12A H 0.6200 0.5412 0.6664 0.097 Uiso 0.50 1 calc PR . .
H12B H 0.5857 0.5879 0.7087 0.097 Uiso 0.50 1 calc PR . .
H12C H 0.5888 0.5988 0.6362 0.097 Uiso 0.50 1 calc PR . .
C121 C 0.5374(3) 0.5301(4) 0.6604(6) 0.032(2) Uani 0.50 1 d PU . .
H12D H 0.5104 0.5411 0.6927 0.038 Uiso 0.50 1 calc PR . .
H12E H 0.5205 0.5406 0.6204 0.038 Uiso 0.50 1 calc PR . .
O120 O 0.5459(12) 0.4695(6) 0.6623(19) 0.31(2) Uani 0.50 1 d PU . .
O130 O 0.5341(11) 0.4978(9) 0.5621(11) 0.205(14) Uani 0.50 1 d P . .
O140 O 0.9840(12) 0.3293(18) 0.9467(16) 0.204(9) Uani 0.355(13) 1 d P D 1
O141 O 0.9464(6) 0.3660(11) 0.9185(9) 0.204(9) Uani 0.645(13) 1 d P D 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N13 Fe1 N3 90.10(16) . .
N13 Fe1 N23 90.68(16) . .
N3 Fe1 N23 91.17(16) . .
N13 Fe1 N2 166.92(18) . .
N3 Fe1 N2 78.53(17) . .
N23 Fe1 N2 95.93(17) . .
N13 Fe1 N12 78.70(17) . .
N3 Fe1 N12 94.36(17) . .
N23 Fe1 N12 168.01(17) . .
N2 Fe1 N12 95.59(15) . .
N13 Fe1 N22 95.55(17) . .
N3 Fe1 N22 168.55(18) . .
N23 Fe1 N22 78.83(16) . .
N2 Fe1 N22 96.79(18) . .
N12 Fe1 N22 96.50(17) . .
N14 Fe2 N4 90.19(16) . .
N14 Fe2 N24 89.70(16) . .
N4 Fe2 N24 91.52(17) . .
N14 Fe2 N5 95.14(17) . .
N4 Fe2 N5 78.47(17) . .
N24 Fe2 N5 168.87(17) . .
N14 Fe2 N25 165.94(18) . .
N4 Fe2 N25 97.56(17) . .
N24 Fe2 N25 78.43(17) . .
N5 Fe2 N25 97.89(16) . .
N14 Fe2 N15 79.02(16) . .
N4 Fe2 N15 167.68(18) . .
N24 Fe2 N15 94.32(17) . .
N5 Fe2 N15 96.44(17) . .
N25 Fe2 N15 94.23(17) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 C3 113.5(4) . .
N2 C2 C1 123.6(5) . .
C3 C2 C1 122.9(5) . .
N3 C3 C2 111.9(4) . .
N3 C3 C4 124.7(5) . .
C2 C3 C4 123.4(5) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N4 C6 C7 111.9(4) . .
N4 C6 C5 125.7(4) . .
C7 C6 C5 122.3(5) . .
N5 C7 C6 112.7(4) . .
N5 C7 C8 122.3(4) . .
C6 C7 C8 125.0(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 N1 H1D 120.0 . .
N2 N1 H1E 120.0 . .
H1D N1 H1E 120.0 . .
C2 N2 N1 119.1(4) . .
C2 N2 Fe1 117.2(3) . .
N1 N2 Fe1 123.4(3) . .
C3 N3 N4 120.9(4) . .
C3 N3 Fe1 118.1(3) . .
N4 N3 Fe1 117.7(3) . .
C6 N4 N3 120.3(4) . .
C6 N4 Fe2 118.4(3) . .
N3 N4 Fe2 117.3(3) . .
C7 N5 N6 120.0(4) . .
C7 N5 Fe2 117.3(3) . .
N6 N5 Fe2 122.5(3) . .
N5 N6 H6A 120.0 . .
N5 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N12 C12 C13 112.6(4) . .
N12 C12 C11 123.5(4) . .
C13 C12 C11 123.9(4) . .
N13 C13 C12 112.3(4) . .
N13 C13 C14 125.8(4) . .
C12 C13 C14 122.0(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N14 C16 C17 111.2(4) . .
N14 C16 C15 125.1(4) . .
C17 C16 C15 123.7(4) . .
N15 C17 C16 113.3(4) . .
N15 C17 C18 123.4(4) . .
C16 C17 C18 123.3(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N12 N11 H11D 120.0 . .
N12 N11 H11E 120.0 . .
H11D N11 H11E 120.0 . .
C12 N12 N11 120.3(4) . .
C12 N12 Fe1 117.3(3) . .
N11 N12 Fe1 122.5(3) . .
C13 N13 N14 120.9(4) . .
C13 N13 Fe1 118.3(3) . .
N14 N13 Fe1 116.9(3) . .
C16 N14 N13 120.2(4) . .
C16 N14 Fe2 118.5(3) . .
N13 N14 Fe2 117.9(3) . .
C17 N15 N16 118.6(4) . .
C17 N15 Fe2 117.1(3) . .
N16 N15 Fe2 124.3(3) . .
N15 N16 H16A 120.0 . .
N15 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N22 C22 C23 111.6(4) . .
N22 C22 C21 125.1(4) . .
C23 C22 C21 123.3(4) . .
N23 C23 C22 113.4(4) . .
N23 C23 C24 125.1(4) . .
C22 C23 C24 121.5(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N24 C26 C27 112.3(4) . .
N24 C26 C25 125.7(5) . .
C27 C26 C25 122.0(5) . .
N25 C27 C26 112.1(4) . .
N25 C27 C28 124.0(4) . .
C26 C27 C28 123.8(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N22 N21 H21D 120.0 . .
N22 N21 H21E 120.0 . .
H21D N21 H21E 120.0 . .
C22 N22 N21 119.6(4) . .
C22 N22 Fe1 117.6(3) . .
N21 N22 Fe1 122.7(3) . .
C23 N23 N24 121.4(4) . .
C23 N23 Fe1 117.6(3) . .
N24 N23 Fe1 117.2(3) . .
C26 N24 N23 121.2(4) . .
C26 N24 Fe2 118.9(3) . .
N23 N24 Fe2 118.3(3) . .
C27 N25 N26 118.3(4) . .
C27 N25 Fe2 118.1(3) . .
N26 N25 Fe2 123.0(3) . .
N25 N26 H26A 120.0 . .
N25 N26 H26B 120.0 . .
H26A N26 H26B 120.0 . .
F31 C31 F32 108.2(4) . .
F31 C31 F33 108.5(4) . .
F32 C31 F33 106.8(4) . .
F31 C31 S31 110.9(3) . .
F32 C31 S31 111.0(3) . .
F33 C31 S31 111.3(3) . .
O31 S31 O33 114.6(2) . .
O31 S31 O32 114.6(2) . .
O33 S31 O32 115.8(2) . .
O31 S31 C31 103.2(2) . .
O33 S31 C31 103.0(2) . .
O32 S31 C31 103.2(2) . .
F34 C34 F36 108.0(7) . .
F34 C34 F35 109.6(6) . .
F36 C34 F35 107.2(6) . .
F34 C34 S34 111.7(4) . .
F36 C34 S34 111.2(5) . .
F35 C34 S34 109.2(5) . .
O34 S34 O35 112.5(3) . .
O34 S34 O36 114.3(3) . .
O35 S34 O36 116.3(4) . .
O34 S34 C34 106.5(3) . .
O35 S34 C34 102.9(3) . .
O36 S34 C34 102.4(3) . .
F39 C37 F37 108.3(5) . .
F39 C37 F38 107.2(5) . .
F37 C37 F38 108.5(5) . .
F39 C37 S37 110.7(4) . .
F37 C37 S37 110.9(4) . .
F38 C37 S37 111.0(4) . .
O37 S37 O38 115.1(3) . .
O37 S37 O39 115.3(4) . .
O38 S37 O39 113.9(3) . .
O37 S37 C37 102.8(3) . .
O38 S37 C37 103.7(3) . .
O39 S37 C37 103.8(2) . .
F40 C40 F42 109.7(8) . .
F40 C40 F41 110.3(7) . .
F42 C40 F41 107.1(6) . .
F40 C40 S40 110.2(5) . .
F42 C40 S40 109.2(5) . .
F41 C40 S40 110.3(5) . .
O40 S40 O41 114.8(4) . .
O40 S40 O42 115.6(6) . .
O41 S40 O42 114.5(4) . .
O40 S40 C40 104.6(5) . .
O41 S40 C40 103.9(3) . .
O42 S40 C40 101.1(4) . .
F50 C50 F51 109.1(12) . .
F50 C50 F52 108.4(12) . .
F51 C50 F52 104.9(11) . .
F50 C50 S50 111.0(10) . .
F51 C50 S50 112.1(10) . .
F52 C50 S50 111.1(10) . .
O50 S50 O52 115.4(11) . .
O50 S50 O51 112.3(11) . .
O52 S50 O51 115.1(11) . .
O50 S50 C50 105.1(9) . .
O52 S50 C50 103.6(9) . .
O51 S50 C50 103.7(9) . .
C112 C111 O111 114(2) . .
C112 C111 H11F 108.8 . .
O111 C111 H11F 108.8 . .
C112 C111 H11G 108.8 . .
O111 C111 H11G 108.8 . .
H11F C111 H11G 107.7 . .
O112 C211 C212 120(3) . .
O112 C211 O111 125(2) . .
C212 C211 O111 113(2) . .
C211 C212 H21F 109.5 . .
C211 C212 H21G 109.5 . .
H21F C212 H21G 109.5 . .
C211 C212 H21H 109.5 . .
H21F C212 H21H 109.5 . .
H21G C212 H21H 109.5 . .
C121 C120 H12A 109.5 . .
C121 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C121 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
O120 C121 C120 115.0(13) . .
O120 C121 H12D 108.5 . .
C120 C121 H12D 108.5 . .
O120 C121 H12E 108.5 . .
C120 C121 H12E 108.5 . .
H12D C121 H12E 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N13 1.930(4) .
Fe1 N3 1.933(4) .
Fe1 N23 1.939(4) .
Fe1 N2 1.949(4) .
Fe1 N12 1.951(4) .
Fe1 N22 1.953(4) .
Fe2 N14 1.926(4) .
Fe2 N4 1.931(4) .
Fe2 N24 1.933(4) .
Fe2 N5 1.945(4) .
Fe2 N25 1.947(4) .
Fe2 N15 1.952(4) .
C1 C2 1.518(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N2 1.304(7) .
C2 C3 1.446(7) .
C3 N3 1.311(7) .
C3 C4 1.473(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.472(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N4 1.298(6) .
C6 C7 1.457(7) .
C7 N5 1.310(7) .
C7 C8 1.476(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N1 N2 1.373(5) .
N1 H1D 0.8800 .
N1 H1E 0.8800 .
N3 N4 1.403(5) .
N5 N6 1.377(5) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
C11 C12 1.491(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N12 1.304(6) .
C12 C13 1.468(7) .
C13 N13 1.295(7) .
C13 C14 1.480(8) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.487(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N14 1.309(6) .
C16 C17 1.480(6) .
C17 N15 1.296(6) .
C17 C18 1.484(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N11 N12 1.352(5) .
N11 H11D 0.8800 .
N11 H11E 0.8800 .
N13 N14 1.409(5) .
N15 N16 1.362(5) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
C21 C22 1.486(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 N22 1.309(6) .
C22 C23 1.474(7) .
C23 N23 1.286(6) .
C23 C24 1.487(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.488(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N24 1.283(6) .
C26 C27 1.478(7) .
C27 N25 1.293(6) .
C27 C28 1.500(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N21 N22 1.359(5) .
N21 H21D 0.8800 .
N21 H21E 0.8800 .
N23 N24 1.397(5) .
N25 N26 1.368(6) .
N26 H26A 0.8800 .
N26 H26B 0.8800 .
C31 F31 1.328(6) .
C31 F32 1.331(5) .
C31 F33 1.337(5) .
C31 S31 1.827(5) .
O31 S31 1.435(3) .
O32 S31 1.435(3) .
O33 S31 1.435(3) .
C34 F34 1.316(7) .
C34 F36 1.318(7) .
C34 F35 1.328(7) .
C34 S34 1.808(6) .
O34 S34 1.416(4) .
O35 S34 1.417(4) .
O36 S34 1.428(5) .
C37 F39 1.321(6) .
C37 F37 1.327(6) .
C37 F38 1.328(6) .
C37 S37 1.819(5) .
O37 S37 1.404(4) .
O38 S37 1.422(4) .
O39 S37 1.429(4) .
C40 F40 1.301(7) .
C40 F42 1.329(7) .
C40 F41 1.341(7) .
C40 S40 1.835(6) .
O40 S40 1.395(5) .
O41 S40 1.426(5) .
O42 S40 1.438(6) .
C50 F50 1.319(9) .
C50 F51 1.331(9) .
C50 F52 1.333(9) .
C50 S50 1.816(8) .
O50 S50 1.406(8) .
O51 S50 1.435(8) .
O52 S50 1.430(8) .
O111 C111 1.456(19) .
O111 C111 1.456(19) 2_765
O111 C211 1.460(18) .
O111 C211 1.460(18) 2_765
C111 C112 1.432(19) .
C111 H11F 0.9900 .
C111 H11G 0.9900 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C112 H11J 0.9800 .
C211 O112 1.204(19) .
C211 C212 1.441(19) .
C212 H21F 0.9800 .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C120 C121 1.459(14) .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 O120 1.330(15) .
C121 H12D 0.9900 .
C121 H12E 0.9900 .
