#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112333.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_4112333
loop_
_publ_author_name
'Emily C. Carson'
'Stephen J. Lippard'
_publ_section_title
;
 Oxidation of Sulfide, Phosphine, and Benzyl Substrates Tethered to
 N-Donor Pyridine Ligands in Carboxylate-Bridged Diiron(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3412
_journal_page_last               3413
_journal_paper_doi               10.1021/ja031806c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C96 H79 Cl Fe2 N O8 S'
_chemical_formula_weight         1553.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.539(5)
_cell_angle_beta                 90.483(5)
_cell_angle_gamma                113.723(4)
_cell_formula_units_Z            2
_cell_length_a                   12.595(4)
_cell_length_b                   15.545(5)
_cell_length_c                   21.915(6)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.53
_cell_volume                     3905(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34415
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         17575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                12997
_reflns_number_total             17575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031806csi20040129_032030.cif
_cod_data_source_block           '[Fe2(m-O2CArTol)3(O2CArTol)(2-PhSpy)]'
_cod_original_cell_volume        3904.5(19)
_cod_database_code               4112333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.23562(2) 0.666739(19) 0.214167(13) 0.02232(7) Uani 1 1 d .
Fe2 Fe 0.43364(2) 0.876375(19) 0.262226(13) 0.02337(8) Uani 1 1 d .
N1 N 0.57445(15) 0.99740(12) 0.30212(7) 0.0267(4) Uani 1 1 d .
O1 O 0.10483(12) 0.53956(9) 0.17650(6) 0.0282(3) Uani 1 1 d .
O2 O 0.06016(11) 0.62457(9) 0.24872(6) 0.0273(3) Uani 1 1 d .
O3 O 0.21628(12) 0.77813(10) 0.17910(7) 0.0316(3) Uani 1 1 d .
O4 O 0.36921(12) 0.91615(10) 0.19311(6) 0.0297(3) Uani 1 1 d .
O5 O 0.38109(11) 0.69282(9) 0.16687(6) 0.0262(3) Uani 1 1 d .
O6 O 0.52666(12) 0.80890(9) 0.22261(6) 0.0256(3) Uani 1 1 d .
O7 O 0.30579(12) 0.65966(10) 0.29713(6) 0.0273(3) Uani 1 1 d .
O8 O 0.37954(13) 0.81143(10) 0.33641(6) 0.0296(3) Uani 1 1 d .
S1 S 0.40655(5) 1.03888(4) 0.34415(3) 0.03867(15) Uani 1 1 d .
C1 C 0.55548(19) 1.06884(15) 0.33295(9) 0.0289(5) Uani 1 1 d .
C2 C 0.6448(2) 1.15320(15) 0.35532(10) 0.0359(5) Uani 1 1 d .
H2 H 0.6288 1.2031 0.3757 0.043 Uiso 1 1 calc R
C3 C 0.7573(2) 1.16366(16) 0.34766(10) 0.0379(6) Uani 1 1 d .
H3 H 0.8202 1.2212 0.3625 0.045 Uiso 1 1 calc R
C4 C 0.7783(2) 1.08983(16) 0.31824(10) 0.0376(6) Uani 1 1 d .
H4 H 0.8555 1.0950 0.3136 0.045 Uiso 1 1 calc R
C5 C 0.68506(19) 1.00853(15) 0.29571(10) 0.0323(5) Uani 1 1 d .
H5 H 0.6996 0.9582 0.2748 0.039 Uiso 1 1 calc R
C6 C 0.3953(2) 1.14972(16) 0.34922(11) 0.0374(5) Uani 1 1 d .
C7 C 0.4277(2) 1.2079(2) 0.30269(13) 0.0543(7) Uani 1 1 d .
H7 H 0.4617 1.1911 0.2675 0.065 Uiso 1 1 calc R
C8 C 0.4105(2) 1.2907(2) 0.30767(16) 0.0658(9) Uani 1 1 d .
H8 H 0.4341 1.3315 0.2762 0.079 Uiso 1 1 calc R
C9 C 0.3594(2) 1.3139(2) 0.35786(16) 0.0611(8) Uani 1 1 d .
H9 H 0.3472 1.3705 0.3608 0.073 Uiso 1 1 calc R
C10 C 0.3261(2) 1.25654(19) 0.40371(13) 0.0520(7) Uani 1 1 d .
H10 H 0.2893 1.2725 0.4380 0.062 Uiso 1 1 calc R
C11 C 0.3461(2) 1.17475(17) 0.40018(11) 0.0431(6) Uani 1 1 d .
H11 H 0.3259 1.1360 0.4328 0.052 Uiso 1 1 calc R
C12 C 0.03023(17) 0.55271(14) 0.21016(9) 0.0239(4) Uani 1 1 d .
C13 C -0.09534(17) 0.48427(14) 0.20461(9) 0.0256(5) Uani 1 1 d .
C14 C -0.14395(18) 0.43306(14) 0.25447(10) 0.0279(5) Uani 1 1 d .
C15 C -0.26295(19) 0.37671(15) 0.25117(11) 0.0345(5) Uani 1 1 d .
H15 H -0.2972 0.3425 0.2846 0.041 Uiso 1 1 calc R
C16 C -0.3314(2) 0.36997(16) 0.20011(11) 0.0399(6) Uani 1 1 d .
H16 H -0.4125 0.3322 0.1989 0.048 Uiso 1 1 calc R
C17 C -0.28241(19) 0.41806(15) 0.15047(11) 0.0345(5) Uani 1 1 d .
H17 H -0.3300 0.4114 0.1149 0.041 Uiso 1 1 calc R
C18 C -0.16397(18) 0.47627(14) 0.15200(10) 0.0275(5) Uani 1 1 d .
C19 C -0.07104(18) 0.43188(14) 0.30778(10) 0.0285(5) Uani 1 1 d .
C20 C 0.0323(2) 0.42167(17) 0.29925(11) 0.0396(6) Uani 1 1 d .
H20 H 0.0583 0.4183 0.2589 0.048 Uiso 1 1 calc R
C21 C 0.0979(2) 0.41626(18) 0.34811(11) 0.0461(6) Uani 1 1 d .
H21 H 0.1684 0.4094 0.3407 0.055 Uiso 1 1 calc R
C22 C 0.0637(2) 0.42064(15) 0.40801(11) 0.0369(5) Uani 1 1 d .
C23 C -0.0388(2) 0.43108(15) 0.41665(10) 0.0366(6) Uani 1 1 d .
H23 H -0.0644 0.4344 0.4571 0.044 Uiso 1 1 calc R
C24 C -0.10586(19) 0.43688(15) 0.36773(10) 0.0334(5) Uani 1 1 d .
H24 H -0.1760 0.4443 0.3753 0.040 Uiso 1 1 calc R
C25 C 0.1372(2) 0.41465(19) 0.46081(12) 0.0510(7) Uani 1 1 d .
H25A H 0.1493 0.3561 0.4538 0.077 Uiso 1 1 calc R
H25B H 0.0976 0.4150 0.4991 0.077 Uiso 1 1 calc R
H25C H 0.2124 0.4690 0.4638 0.077 Uiso 1 1 calc R
C26 C -0.11743(17) 0.52930(14) 0.09813(9) 0.0264(5) Uani 1 1 d .
C27 C -0.04216(17) 0.62439(15) 0.10416(10) 0.0280(5) Uani 1 1 d .
H27 H -0.0187 0.6579 0.1439 0.034 Uiso 1 1 calc R
C28 C -0.00124(18) 0.67060(15) 0.05319(10) 0.0313(5) Uani 1 1 d .
H28 H 0.0503 0.7355 0.0585 0.038 Uiso 1 1 calc R
C29 C -0.03363(19) 0.62447(16) -0.00598(10) 0.0328(5) Uani 1 1 d .
C30 C -0.11120(19) 0.53040(16) -0.01217(10) 0.0336(5) Uani 1 1 d .
H30 H -0.1365 0.4975 -0.0520 0.040 Uiso 1 1 calc R
C31 C -0.15197(18) 0.48399(15) 0.03885(10) 0.0320(5) Uani 1 1 d .
H31 H -0.2050 0.4195 0.0334 0.038 Uiso 1 1 calc R
C32 C 0.0163(2) 0.67486(18) -0.06118(10) 0.0454(6) Uani 1 1 d .
H32A H -0.0017 0.7306 -0.0614 0.068 Uiso 1 1 calc R
H32B H -0.0177 0.6321 -0.0987 0.068 Uiso 1 1 calc R
H32C H 0.1007 0.6947 -0.0594 0.068 Uiso 1 1 calc R
C33 C 0.27259(18) 0.86117(15) 0.16712(9) 0.0253(4) Uani 1 1 d .
C34 C 0.22163(17) 0.89995(13) 0.11969(9) 0.0247(4) Uani 1 1 d .
C35 C 0.15244(18) 0.94799(15) 0.13909(10) 0.0297(5) Uani 1 1 d .
C36 C 0.1088(2) 0.98689(17) 0.09591(11) 0.0389(6) Uani 1 1 d .
H36 H 0.0618 1.0194 0.1088 0.047 Uiso 1 1 calc R
C37 C 0.1324(2) 0.97937(18) 0.03478(11) 0.0415(6) Uani 1 1 d .
H37 H 0.1021 1.0067 0.0060 0.050 Uiso 1 1 calc R
C38 C 0.19976(19) 0.93210(16) 0.01579(10) 0.0352(5) Uani 1 1 d .
H38 H 0.2151 0.9265 -0.0264 0.042 Uiso 1 1 calc R
C39 C 0.24636(18) 0.89205(14) 0.05718(10) 0.0274(5) Uani 1 1 d .
C40 C 0.12654(18) 0.96321(15) 0.20466(10) 0.0296(5) Uani 1 1 d .
C41 C 0.0820(2) 0.89083(16) 0.24215(11) 0.0402(6) Uani 1 1 d .
H41 H 0.0706 0.8282 0.2269 0.048 Uiso 1 1 calc R
C42 C 0.0543(2) 0.90943(18) 0.30123(12) 0.0504(7) Uani 1 1 d .
H42 H 0.0249 0.8591 0.3262 0.060 Uiso 1 1 calc R
C43 C 0.0677(2) 0.99922(18) 0.32547(11) 0.0447(6) Uani 1 1 d .
C44 C 0.1126(2) 1.07094(17) 0.28824(11) 0.0413(6) Uani 1 1 d .
H44 H 0.1237 1.1334 0.3035 0.050 Uiso 1 1 calc R
C45 C 0.1416(2) 1.05329(16) 0.22920(11) 0.0382(6) Uani 1 1 d .
H45 H 0.1726 1.1041 0.2047 0.046 Uiso 1 1 calc R
C46 C 0.0358(3) 1.0186(2) 0.39013(12) 0.0647(9) Uani 1 1 d .
H46A H 0.0598 1.0868 0.4003 0.097 Uiso 1 1 calc R
H46B H 0.0754 0.9954 0.4189 0.097 Uiso 1 1 calc R
H46C H -0.0484 0.9862 0.3931 0.097 Uiso 1 1 calc R
C47 C 0.32317(18) 0.84612(14) 0.03248(9) 0.0273(5) Uani 1 1 d .
C48 C 0.31932(18) 0.76030(15) 0.04752(10) 0.0301(5) Uani 1 1 d .
H48 H 0.2649 0.7268 0.0756 0.036 Uiso 1 1 calc R
C49 C 0.3937(2) 0.72282(16) 0.02205(10) 0.0344(5) Uani 1 1 d .
H49 H 0.3900 0.6643 0.0335 0.041 Uiso 1 1 calc R
C50 C 0.47366(19) 0.76853(17) -0.01970(10) 0.0353(5) Uani 1 1 d .
C51 C 0.4761(2) 0.85302(17) -0.03570(11) 0.0398(6) Uani 1 1 d .
H51 H 0.5294 0.8855 -0.0646 0.048 Uiso 1 1 calc R
C52 C 0.40225(19) 0.89105(16) -0.01034(10) 0.0340(5) Uani 1 1 d .
H52 H 0.4055 0.9491 -0.0224 0.041 Uiso 1 1 calc R
C53 C 0.5550(2) 0.72783(19) -0.04711(12) 0.0506(7) Uani 1 1 d .
H53A H 0.5472 0.6719 -0.0272 0.076 Uiso 1 1 calc R
H53B H 0.6352 0.7752 -0.0407 0.076 Uiso 1 1 calc R
H53C H 0.5357 0.7099 -0.0912 0.076 Uiso 1 1 calc R
C54 C 0.48692(17) 0.74136(14) 0.17998(9) 0.0232(4) Uani 1 1 d .
C55 C 0.57228(17) 0.71761(14) 0.14131(9) 0.0232(4) Uani 1 1 d .
C56 C 0.54783(17) 0.62199(14) 0.12227(9) 0.0258(4) Uani 1 1 d .
C57 C 0.62512(19) 0.60052(15) 0.08522(10) 0.0309(5) Uani 1 1 d .
H57 H 0.6091 0.5362 0.0722 0.037 Uiso 1 1 calc R
C58 C 0.72389(18) 0.67024(16) 0.06716(10) 0.0322(5) Uani 1 1 d .
H58 H 0.7753 0.6540 0.0418 0.039 Uiso 1 1 calc R
C59 C 0.74829(18) 0.76380(16) 0.08587(10) 0.0322(5) Uani 1 1 d .
H59 H 0.8173 0.8116 0.0736 0.039 Uiso 1 1 calc R
C60 C 0.67329(17) 0.78950(14) 0.12249(9) 0.0263(5) Uani 1 1 d .
C61 C 0.44602(18) 0.54092(14) 0.14165(9) 0.0264(5) Uani 1 1 d .
C62 C 0.42143(19) 0.53094(15) 0.20263(10) 0.0305(5) Uani 1 1 d .
H62 H 0.4675 0.5788 0.2337 0.037 Uiso 1 1 calc R
C63 C 0.3302(2) 0.45171(15) 0.21870(11) 0.0357(5) Uani 1 1 d .
H63 H 0.3141 0.4465 0.2608 0.043 Uiso 1 1 calc R
C64 C 0.26151(19) 0.37948(15) 0.17475(11) 0.0338(5) Uani 1 1 d .
C65 C 0.2855(2) 0.39021(15) 0.11404(11) 0.0369(6) Uani 1 1 d .
H65 H 0.2392 0.3423 0.0831 0.044 Uiso 1 1 calc R
C66 C 0.37578(19) 0.46946(15) 0.09738(10) 0.0332(5) Uani 1 1 d .
H66 H 0.3902 0.4753 0.0552 0.040 Uiso 1 1 calc R
C67 C 0.1634(2) 0.29221(17) 0.19238(12) 0.0492(7) Uani 1 1 d .
H67A H 0.1822 0.2786 0.2329 0.074 Uiso 1 1 calc R
H67B H 0.1525 0.2385 0.1619 0.074 Uiso 1 1 calc R
H67C H 0.0918 0.3028 0.1938 0.074 Uiso 1 1 calc R
C68 C 0.70269(18) 0.89207(15) 0.13691(9) 0.0273(5) Uani 1 1 d .
C69 C 0.62205(19) 0.93061(15) 0.12815(9) 0.0293(5) Uani 1 1 d .
H69 H 0.5454 0.8905 0.1129 0.035 Uiso 1 1 calc R
C70 C 0.6521(2) 1.02642(16) 0.14136(10) 0.0342(5) Uani 1 1 d .
H70 H 0.5947 1.0508 0.1366 0.041 Uiso 1 1 calc R
C71 C 0.7644(2) 1.08796(16) 0.16145(10) 0.0382(6) Uani 1 1 d .
C72 C 0.8454(2) 1.05035(16) 0.16921(11) 0.0398(6) Uani 1 1 d .
H72 H 0.9229 1.0912 0.1826 0.048 Uiso 1 1 calc R
C73 C 0.81533(18) 0.95378(15) 0.15780(10) 0.0345(5) Uani 1 1 d .
H73 H 0.8721 0.9294 0.1643 0.041 Uiso 1 1 calc R
C74 C 0.7950(3) 1.19233(17) 0.17638(12) 0.0558(8) Uani 1 1 d .
H74A H 0.7620 1.2030 0.2153 0.084 Uiso 1 1 calc R
H74B H 0.7632 1.2150 0.1435 0.084 Uiso 1 1 calc R
H74C H 0.8796 1.2267 0.1800 0.084 Uiso 1 1 calc R
C75 C 0.34850(17) 0.72370(14) 0.34074(9) 0.0248(4) Uani 1 1 d .
C76 C 0.36512(18) 0.69631(14) 0.40329(9) 0.0263(5) Uani 1 1 d .
C77 C 0.45518(19) 0.66702(14) 0.41475(10) 0.0298(5) Uani 1 1 d .
C78 C 0.4682(2) 0.64197(17) 0.47271(10) 0.0393(6) Uani 1 1 d .
H78 H 0.5275 0.6208 0.4806 0.047 Uiso 1 1 calc R
C79 C 0.3966(2) 0.64731(17) 0.51892(11) 0.0414(6) Uani 1 1 d .
H79 H 0.4074 0.6310 0.5585 0.050 Uiso 1 1 calc R
C80 C 0.30943(19) 0.67649(16) 0.50725(10) 0.0348(5) Uani 1 1 d .
H80 H 0.2607 0.6803 0.5393 0.042 Uiso 1 1 calc R
C81 C 0.29078(18) 0.70056(14) 0.44983(9) 0.0278(5) Uani 1 1 d .
C82 C 0.54149(18) 0.66622(15) 0.36891(9) 0.0300(5) Uani 1 1 d .
C83 C 0.60286(18) 0.74498(15) 0.33891(10) 0.0311(5) Uani 1 1 d .
H83 H 0.5880 0.8002 0.3467 0.037 Uiso 1 1 calc R
C84 C 0.68562(19) 0.74393(16) 0.29770(10) 0.0340(5) Uani 1 1 d .
H84 H 0.7262 0.7985 0.2776 0.041 Uiso 1 1 calc R
C85 C 0.7102(2) 0.66523(17) 0.28539(10) 0.0370(6) Uani 1 1 d .
C86 C 0.6513(2) 0.58752(17) 0.31653(11) 0.0413(6) Uani 1 1 d .
H86 H 0.6682 0.5332 0.3095 0.050 Uiso 1 1 calc R
C87 C 0.5689(2) 0.58743(16) 0.35743(11) 0.0380(6) Uani 1 1 d .
H87 H 0.5300 0.5332 0.3782 0.046 Uiso 1 1 calc R
C88 C 0.7972(2) 0.66468(19) 0.23904(12) 0.0492(7) Uani 1 1 d .
H88A H 0.8355 0.7279 0.2257 0.074 Uiso 1 1 calc R
H88B H 0.7574 0.6190 0.2036 0.074 Uiso 1 1 calc R
H88C H 0.8553 0.6468 0.2577 0.074 Uiso 1 1 calc R
C89 C 0.19023(18) 0.72618(14) 0.44136(9) 0.0281(5) Uani 1 1 d .
C90 C 0.10468(18) 0.68105(15) 0.39434(9) 0.0295(5) Uani 1 1 d .
H90 H 0.1148 0.6381 0.3635 0.035 Uiso 1 1 calc R
C91 C 0.00561(19) 0.69825(16) 0.39226(10) 0.0337(5) Uani 1 1 d .
H91 H -0.0516 0.6665 0.3599 0.040 Uiso 1 1 calc R
C92 C -0.01281(19) 0.76097(16) 0.43629(10) 0.0331(5) Uani 1 1 d .
C93 C 0.0744(2) 0.80798(16) 0.48162(10) 0.0380(6) Uani 1 1 d .
H93 H 0.0655 0.8527 0.5115 0.046 Uiso 1 1 calc R
C94 C 0.17379(19) 0.79117(16) 0.48421(10) 0.0343(5) Uani 1 1 d .
H94 H 0.2320 0.8246 0.5158 0.041 Uiso 1 1 calc R
C95 C -0.1247(2) 0.77517(19) 0.43595(11) 0.0454(6) Uani 1 1 d .
H95A H -0.1189 0.8252 0.4683 0.068 Uiso 1 1 calc R
H95B H -0.1893 0.7162 0.4434 0.068 Uiso 1 1 calc R
H95C H -0.1383 0.7933 0.3960 0.068 Uiso 1 1 calc R
C96 C 0.4927(2) 0.95122(17) 0.48748(12) 0.0511(7) Uani 1 1 d .
H96A H 0.4316 0.9261 0.4539 0.061 Uiso 1 1 calc R
H96B H 0.4689 0.9085 0.5202 0.061 Uiso 1 1 calc R
Cl1 Cl 0.62757(7) 0.95635(5) 0.45918(3) 0.0631(2) Uani 1 1 d .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Fe1 O7 96.58(6) .
O5 Fe1 O3 89.61(6) .
O7 Fe1 O3 130.41(6) .
O5 Fe1 O1 109.42(6) .
O7 Fe1 O1 114.07(6) .
O3 Fe1 O1 109.81(6) .
O5 Fe1 O2 169.07(5) .
O7 Fe1 O2 92.77(6) .
O3 Fe1 O2 88.63(6) .
O1 Fe1 O2 61.26(5) .
O5 Fe1 Fe2 69.89(4) .
O7 Fe1 Fe2 71.67(4) .
O3 Fe1 Fe2 64.58(5) .
O1 Fe1 Fe2 174.19(4) .
O2 Fe1 Fe2 118.75(4) .
O4 Fe2 O8 138.77(6) .
O4 Fe2 O6 104.72(6) .
O8 Fe2 O6 103.11(6) .
O4 Fe2 N1 106.45(6) .
O8 Fe2 N1 99.41(6) .
O6 Fe2 N1 97.36(7) .
O4 Fe2 S1 87.19(5) .
O8 Fe2 S1 81.07(5) .
O6 Fe2 S1 153.49(4) .
N1 Fe2 S1 56.25(5) .
O4 Fe2 Fe1 83.71(5) .
O8 Fe2 Fe1 73.77(4) .
O6 Fe2 Fe1 76.78(4) .
N1 Fe2 Fe1 169.42(5) .
S1 Fe2 Fe1 128.75(2) .
C5 N1 C1 117.84(18) .
C5 N1 Fe2 122.04(14) .
C1 N1 Fe2 120.05(14) .
C12 O1 Fe1 91.81(12) .
C12 O2 Fe1 86.84(12) .
C33 O3 Fe1 142.24(14) .
C33 O4 Fe2 119.71(13) .
C54 O5 Fe1 133.46(13) .
C54 O6 Fe2 124.15(13) .
C75 O7 Fe1 128.41(14) .
C75 O8 Fe2 126.45(13) .
C1 S1 C6 103.46(11) .
C1 S1 Fe2 70.79(7) .
C6 S1 Fe2 147.97(8) .
N1 C1 C2 122.4(2) .
N1 C1 S1 112.33(15) .
C2 C1 S1 125.16(17) .
C3 C2 C1 118.8(2) .
C2 C3 C4 119.4(2) .
C5 C4 C3 118.7(2) .
N1 C5 C4 122.7(2) .
C11 C6 C7 119.8(2) .
C11 C6 S1 117.85(18) .
C7 C6 S1 122.3(2) .
C6 C7 C8 119.6(3) .
C9 C8 C7 120.1(3) .
C10 C9 C8 120.7(3) .
C9 C10 C11 119.8(3) .
C6 C11 C10 120.0(3) .
O2 C12 O1 120.05(18) .
O2 C12 C13 118.56(18) .
O1 C12 C13 121.39(18) .
C18 C13 C14 120.84(18) .
C18 C13 C12 120.02(17) .
C14 C13 C12 119.03(19) .
C15 C14 C13 118.5(2) .
C15 C14 C19 119.39(19) .
C13 C14 C19 121.91(18) .
C16 C15 C14 120.9(2) .
C15 C16 C17 120.2(2) .
C16 C17 C18 120.8(2) .
C17 C18 C13 118.57(19) .
C17 C18 C26 118.3(2) .
C13 C18 C26 123.13(18) .
C20 C19 C24 117.5(2) .
C20 C19 C14 120.79(19) .
C24 C19 C14 121.7(2) .
C21 C20 C19 121.3(2) .
C20 C21 C22 121.7(2) .
C23 C22 C21 117.1(2) .
C23 C22 C25 122.1(2) .
C21 C22 C25 120.8(2) .
C22 C23 C24 121.8(2) .
C23 C24 C19 120.6(2) .
C27 C26 C31 117.43(19) .
C27 C26 C18 122.73(18) .
C31 C26 C18 119.82(19) .
C28 C27 C26 120.8(2) .
C27 C28 C29 121.6(2) .
C30 C29 C28 117.7(2) .
C30 C29 C32 121.4(2) .
C28 C29 C32 120.9(2) .
C31 C30 C29 120.7(2) .
C30 C31 C26 121.7(2) .
O3 C33 O4 124.3(2) .
O3 C33 C34 118.66(18) .
O4 C33 C34 117.05(18) .
C35 C34 C39 119.97(19) .
C35 C34 C33 118.72(18) .
C39 C34 C33 121.26(18) .
C36 C35 C34 119.0(2) .
C36 C35 C40 117.7(2) .
C34 C35 C40 123.3(2) .
C37 C36 C35 121.5(2) .
C38 C37 C36 119.6(2) .
C37 C38 C39 121.4(2) .
C38 C39 C34 118.6(2) .
C38 C39 C47 117.35(19) .
C34 C39 C47 124.02(19) .
C45 C40 C41 117.5(2) .
C45 C40 C35 118.86(19) .
C41 C40 C35 123.6(2) .
C42 C41 C40 120.3(2) .
C41 C42 C43 122.2(2) .
C44 C43 C42 117.3(2) .
C44 C43 C46 121.0(2) .
C42 C43 C46 121.8(2) .
C45 C44 C43 121.0(2) .
C44 C45 C40 121.7(2) .
C48 C47 C52 117.3(2) .
C48 C47 C39 124.83(19) .
C52 C47 C39 117.82(19) .
C49 C48 C47 120.8(2) .
C48 C49 C50 121.7(2) .
C51 C50 C49 117.7(2) .
C51 C50 C53 120.8(2) .
C49 C50 C53 121.6(2) .
C50 C51 C52 121.0(2) .
C51 C52 C47 121.5(2) .
O5 C54 O6 124.69(18) .
O5 C54 C55 117.05(17) .
O6 C54 C55 118.26(17) .
C56 C55 C60 119.91(18) .
C56 C55 C54 119.01(17) .
C60 C55 C54 121.04(17) .
C57 C56 C55 118.84(19) .
C57 C56 C61 117.16(18) .
C55 C56 C61 123.95(18) .
C58 C57 C56 121.4(2) .
C57 C58 C59 119.9(2) .
C58 C59 C60 121.14(19) .
C59 C60 C55 118.77(19) .
C59 C60 C68 117.32(18) .
C55 C60 C68 123.85(18) .
C62 C61 C66 118.06(19) .
C62 C61 C56 122.46(19) .
C66 C61 C56 119.39(19) .
C63 C62 C61 120.5(2) .
C62 C63 C64 121.6(2) .
C65 C64 C63 117.7(2) .
C65 C64 C67 120.7(2) .
C63 C64 C67 121.6(2) .
C64 C65 C66 121.2(2) .
C65 C66 C61 120.9(2) .
C69 C68 C73 117.8(2) .
C69 C68 C60 122.01(19) .
C73 C68 C60 120.1(2) .
C70 C69 C68 120.8(2) .
C69 C70 C71 121.4(2) .
C72 C71 C70 118.0(2) .
C72 C71 C74 121.4(2) .
C70 C71 C74 120.5(2) .
C71 C72 C73 121.1(2) .
C72 C73 C68 120.8(2) .
O7 C75 O8 124.63(19) .
O7 C75 C76 118.61(18) .
O8 C75 C76 116.76(17) .
C81 C76 C77 120.37(19) .
C81 C76 C75 119.65(19) .
C77 C76 C75 119.98(18) .
C78 C77 C76 118.7(2) .
C78 C77 C82 117.8(2) .
C76 C77 C82 123.34(19) .
C79 C78 C77 121.2(2) .
C80 C79 C78 119.5(2) .
C79 C80 C81 121.8(2) .
C80 C81 C76 118.4(2) .
C80 C81 C89 117.32(19) .
C76 C81 C89 124.29(19) .
C83 C82 C87 117.6(2) .
C83 C82 C77 121.6(2) .
C87 C82 C77 120.7(2) .
C84 C83 C82 120.8(2) .
C85 C84 C83 121.4(2) .
C84 C85 C86 117.9(2) .
C84 C85 C88 120.4(2) .
C86 C85 C88 121.7(2) .
C87 C86 C85 121.4(2) .
C86 C87 C82 120.9(2) .
C94 C89 C90 117.7(2) .
C94 C89 C81 119.85(19) .
C90 C89 C81 122.19(19) .
C91 C90 C89 120.6(2) .
C90 C91 C92 121.7(2) .
C93 C92 C91 117.3(2) .
C93 C92 C95 121.2(2) .
C91 C92 C95 121.5(2) .
C94 C93 C92 121.4(2) .
C93 C94 C89 121.1(2) .
C96 C96 Cl1 109.0(2) 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 2.0275(14) .
Fe1 O7 2.0466(15) .
Fe1 O3 2.0594(15) .
Fe1 O1 2.0845(14) .
Fe1 O2 2.2011(15) .
Fe1 Fe2 3.2715(8) .
Fe2 O4 1.9746(15) .
Fe2 O8 1.9770(14) .
Fe2 O6 2.0141(14) .
Fe2 N1 2.1025(17) .
Fe2 S1 3.0903(9) .
N1 C5 1.343(3) .
N1 C1 1.348(3) .
O1 C12 1.267(2) .
O2 C12 1.256(2) .
O3 C33 1.253(2) .
O4 C33 1.262(2) .
O5 C54 1.253(2) .
O6 C54 1.267(2) .
O7 C75 1.253(2) .
O8 C75 1.272(2) .
S1 C1 1.767(2) .
S1 C6 1.778(2) .
C1 C2 1.381(3) .
C2 C3 1.373(3) .
C3 C4 1.381(3) .
C4 C5 1.377(3) .
C6 C11 1.380(3) .
C6 C7 1.383(3) .
C7 C8 1.384(4) .
C8 C9 1.369(4) .
C9 C10 1.363(4) .
C10 C11 1.387(3) .
C12 C13 1.505(3) .
C13 C18 1.400(3) .
C13 C14 1.411(3) .
C14 C15 1.396(3) .
C14 C19 1.486(3) .
C15 C16 1.376(3) .
C16 C17 1.386(3) .
C17 C18 1.397(3) .
C18 C26 1.493(3) .
C19 C20 1.385(3) .
C19 C24 1.393(3) .
C20 C21 1.377(3) .
C21 C22 1.389(3) .
C22 C23 1.377(3) .
C22 C25 1.509(3) .
C23 C24 1.391(3) .
C26 C27 1.391(3) .
C26 C31 1.393(3) .
C27 C28 1.377(3) .
C28 C29 1.392(3) .
C29 C30 1.386(3) .
C29 C32 1.507(3) .
C30 C31 1.379(3) .
C33 C34 1.509(3) .
C34 C35 1.402(3) .
C34 C39 1.412(3) .
C35 C36 1.390(3) .
C35 C40 1.494(3) .
C36 C37 1.379(3) .
C37 C38 1.372(3) .
C38 C39 1.396(3) .
C39 C47 1.493(3) .
C40 C45 1.387(3) .
C40 C41 1.391(3) .
C41 C42 1.378(3) .
C42 C43 1.387(3) .
C43 C44 1.380(3) .
C43 C46 1.511(3) .
C44 C45 1.379(3) .
C47 C48 1.387(3) .
C47 C52 1.394(3) .
C48 C49 1.384(3) .
C49 C50 1.386(3) .
C50 C51 1.380(3) .
C50 C53 1.507(3) .
C51 C52 1.383(3) .
C54 C55 1.512(3) .
C55 C56 1.410(3) .
C55 C60 1.411(3) .
C56 C57 1.393(3) .
C56 C61 1.492(3) .
C57 C58 1.373(3) .
C58 C59 1.379(3) .
C59 C60 1.396(3) .
C60 C68 1.485(3) .
C61 C62 1.384(3) .
C61 C66 1.395(3) .
C62 C63 1.383(3) .
C63 C64 1.390(3) .
C64 C65 1.378(3) .
C64 C67 1.509(3) .
C65 C66 1.382(3) .
C68 C69 1.391(3) .
C68 C73 1.397(3) .
C69 C70 1.381(3) .
C70 C71 1.390(3) .
C71 C72 1.380(3) .
C71 C74 1.510(3) .
C72 C73 1.389(3) .
C75 C76 1.511(3) .
C76 C81 1.405(3) .
C76 C77 1.411(3) .
C77 C78 1.391(3) .
C77 C82 1.489(3) .
C78 C79 1.380(3) .
C79 C80 1.377(3) .
C80 C81 1.391(3) .
C81 C89 1.488(3) .
C82 C83 1.390(3) .
C82 C87 1.402(3) .
C83 C84 1.389(3) .
C84 C85 1.381(3) .
C85 C86 1.386(3) .
C85 C88 1.502(3) .
C86 C87 1.377(3) .
C89 C94 1.391(3) .
C89 C90 1.396(3) .
C90 C91 1.379(3) .
C91 C92 1.393(3) .
C92 C93 1.387(3) .
C92 C95 1.511(3) .
C93 C94 1.380(3) .
C96 C96 1.500(5) 2_676
C96 Cl1 1.787(3) .
