 
data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C31 H60 F12 Fe2 N18 O16 S4'
_chemical_formula_weight          1408.91
 
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'
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    Iba2
_symmetry_space_group_name_hall   'I 2 -2c'
 
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'
 
_cell_length_a                    24.1190(6)
_cell_length_b                    21.7004(3)
_cell_length_c                    21.8150(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      11417.8(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     13368
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.639
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              5792
_exptl_absorpt_coefficient_mu     0.770
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8132
_exptl_absorpt_correction_T_max   0.9773
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             83136
_diffrn_reflns_av_R_equivalents   0.0672
_diffrn_reflns_av_sigmaI/netI     0.0553
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        31
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.14
_diffrn_reflns_theta_max          27.48
_reflns_number_total              12808
_reflns_number_gt                 9603
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_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 > 2σ(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)+(0.1031P)²+7.8589P] 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    0.47(2)
_refine_ls_number_reflns          12808
_refine_ls_number_parameters      834
_refine_ls_number_restraints      242
_refine_ls_R_factor_all           0.0886
_refine_ls_R_factor_gt            0.0606
_refine_ls_wR_factor_ref          0.1662
_refine_ls_wR_factor_gt           0.1517
_refine_ls_goodness_of_fit_ref    1.032
_refine_ls_restrained_S_all       1.043
_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 0.74970(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
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 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 . ?
 
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
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 . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.693
_refine_diff_density_min   -0.617
_refine_diff_density_rms    0.096
