#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339383.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_4339383
loop_
_publ_author_name
'Reisner, Erwin'
'Abikoff, Tanya C.'
'Lippard, Stephen J.'
_publ_section_title
;
 Influence of steric hindrance on the core geometry and sulfoxidation
 chemistry of carboxylate-rich diiron(II) complexes.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10229
_journal_page_last               10240
_journal_paper_doi               10.1021/ic7014176
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C92 H84 Fe2 O10, C0.5 H Cl'
_chemical_formula_sum            'C92.5 H85 Cl Fe2 O10'
_chemical_formula_weight         1503.80
_chemical_name_common            '[Fe2(Ph,Xyl)4(THF)2]1/2CH2Cl2'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.373(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9614(19)
_cell_length_b                   23.089(3)
_cell_length_c                   13.1367(19)
_cell_measurement_reflns_used    8649
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.36
_cell_volume                     3878.9(9)
_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      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56306
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         7358
_refine_ls_number_restraints     1220
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+4.8224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                6523
_reflns_number_total             7358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014176-file003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.89748(3) 0.445718(16) 0.46508(3) 0.02658(12) Uani 1 1 d U . .
O1 O 0.84655(15) 0.52112(8) 0.50382(15) 0.0321(4) Uani 1 1 d U B .
O2 O 0.96185(14) 0.59347(8) 0.50870(15) 0.0312(4) Uani 1 1 d U . .
O3 O 0.79297(17) 0.40163(9) 0.35832(16) 0.0406(5) Uani 1 1 d U B .
O4 O 0.89713(14) 0.46189(8) 0.29546(15) 0.0304(4) Uani 1 1 d U B .
O5 O 0.84546(18) 0.40033(9) 0.58468(18) 0.0444(5) Uani 1 1 d U A .
C1A C 0.8990(6) 0.3834(4) 0.6777(6) 0.044(2) Uani 0.423(10) 1 d PDU A 2
H1AA H 0.9079 0.4158 0.7277 0.053 Uiso 0.423(10) 1 calc PR A 2
H1AB H 0.9685 0.3675 0.6710 0.053 Uiso 0.423(10) 1 calc PR A 2
C2A C 0.8225(9) 0.3336(7) 0.7111(18) 0.089(5) Uani 0.423(10) 1 d PDU A 2
H2AA H 0.8267 0.2971 0.6724 0.106 Uiso 0.423(10) 1 calc PR A 2
H2AB H 0.8369 0.3257 0.7862 0.106 Uiso 0.423(10) 1 calc PR A 2
C1B C 0.8827(6) 0.3449(3) 0.6236(7) 0.067(3) Uani 0.577(10) 1 d PDU A 1
H1BA H 0.9599 0.3425 0.6383 0.080 Uiso 0.577(10) 1 calc PR A 1
H1BB H 0.8535 0.3124 0.5787 0.080 Uiso 0.577(10) 1 calc PR A 1
C2B C 0.8280(7) 0.3512(6) 0.7307(9) 0.080(3) Uani 0.577(10) 1 d PDU A 1
H2BA H 0.8324 0.3148 0.7709 0.096 Uiso 0.577(10) 1 calc PR A 1
H2BB H 0.8588 0.3834 0.7754 0.096 Uiso 0.577(10) 1 calc PR A 1
C3 C 0.7195(3) 0.36406(18) 0.6795(3) 0.0646(11) Uani 1 1 d DU . .
H3A H 0.6773 0.3809 0.7285 0.078 Uiso 1 1 calc R A 1
H3B H 0.6841 0.3290 0.6476 0.078 Uiso 1 1 calc R A 1
C4 C 0.7386(3) 0.40702(19) 0.6000(4) 0.0675(12) Uani 1 1 d U A .
H4A H 0.6905 0.4000 0.5345 0.081 Uiso 1 1 calc R . .
H4B H 0.7268 0.4468 0.6236 0.081 Uiso 1 1 calc R . .
C101 C 0.8717(2) 0.57368(12) 0.5089(2) 0.0264(6) Uani 1 1 d U . .
C102 C 0.7844(2) 0.61641(11) 0.5154(2) 0.0276(6) Uani 1 1 d U B .
C103 C 0.7293(2) 0.61356(12) 0.5994(2) 0.0308(6) Uani 1 1 d U . .
C104 C 0.6470(2) 0.65199(14) 0.6025(2) 0.0393(7) Uani 1 1 d U B .
H10A H 0.6103 0.6509 0.6595 0.047 Uiso 1 1 calc R . .
C105 C 0.6178(2) 0.69160(14) 0.5243(3) 0.0426(8) Uani 1 1 d U . .
H10B H 0.5605 0.7169 0.5271 0.051 Uiso 1 1 calc R B .
C106 C 0.6715(2) 0.69440(13) 0.4426(2) 0.0367(7) Uani 1 1 d U B .
H10C H 0.6509 0.7217 0.3890 0.044 Uiso 1 1 calc R . .
C107 C 0.7562(2) 0.65767(12) 0.4370(2) 0.0308(6) Uani 1 1 d U . .
C108 C 0.7570(2) 0.57335(12) 0.6884(2) 0.0297(6) Uani 1 1 d U B .
C109 C 0.6781(2) 0.54582(13) 0.7308(2) 0.0349(7) Uani 1 1 d U . .
H10D H 0.6072 0.5512 0.6997 0.042 Uiso 1 1 calc R B .
C110 C 0.7006(3) 0.51100(14) 0.8168(2) 0.0408(7) Uani 1 1 d U B .
H11A H 0.6457 0.4926 0.8444 0.049 Uiso 1 1 calc R . .
C111 C 0.8034(3) 0.50288(14) 0.8630(2) 0.0408(7) Uani 1 1 d U . .
H11B H 0.8192 0.4790 0.9223 0.049 Uiso 1 1 calc R B .
C112 C 0.8835(2) 0.52989(13) 0.8221(2) 0.0361(7) Uani 1 1 d U B .
H11C H 0.9542 0.5243 0.8534 0.043 Uiso 1 1 calc R . .
C113 C 0.8603(2) 0.56491(12) 0.7357(2) 0.0308(6) Uani 1 1 d U . .
H11D H 0.9154 0.5834 0.7085 0.037 Uiso 1 1 calc R B .
C114 C 0.8100(2) 0.66483(13) 0.3456(2) 0.0323(6) Uani 1 1 d U B .
C115 C 0.8306(2) 0.61907(13) 0.2834(2) 0.0345(7) Uani 1 1 d U . .
H11E H 0.8147 0.5806 0.3015 0.041 Uiso 1 1 calc R B .
C116 C 0.8744(3) 0.62869(15) 0.1946(3) 0.0449(8) Uani 1 1 d U B .
C117 C 0.8980(3) 0.68532(15) 0.1705(3) 0.0523(9) Uani 1 1 d U . .
H11F H 0.9282 0.6922 0.1104 0.063 Uiso 1 1 calc R B .
C118 C 0.8791(3) 0.73194(14) 0.2307(3) 0.0495(9) Uani 1 1 d U B .
C119 C 0.8350(2) 0.72098(14) 0.3180(3) 0.0412(8) Uani 1 1 d U . .
H11G H 0.8214 0.7525 0.3603 0.049 Uiso 1 1 calc R B .
C120 C 0.8949(4) 0.57874(17) 0.1259(3) 0.0623(11) Uani 1 1 d U . .
H12A H 0.8868 0.5420 0.1612 0.093 Uiso 1 1 calc R B .
H12B H 0.9663 0.5816 0.1107 0.093 Uiso 1 1 calc R . .
H12C H 0.8450 0.5802 0.0613 0.093 Uiso 1 1 calc R . .
C121 C 0.9042(4) 0.79336(17) 0.2034(4) 0.0724(14) Uani 1 1 d U . .
H12D H 0.9707 0.8051 0.2448 0.109 Uiso 1 1 calc R B .
H12E H 0.8484 0.8193 0.2178 0.109 Uiso 1 1 calc R . .
H12F H 0.9097 0.7955 0.1300 0.109 Uiso 1 1 calc R . .
C201 C 0.826(2) 0.4292(12) 0.2795(13) 0.030(3) Uani 0.550(6) 1 d PDU B 1
C202 C 0.769(3) 0.410(2) 0.175(2) 0.030(3) Uani 0.550(6) 1 d PDU B 1
C203 C 0.679(2) 0.4394(13) 0.1287(18) 0.038(3) Uani 0.550(6) 1 d PDU B 1
C204 C 0.6324(17) 0.4237(11) 0.0299(16) 0.036(3) Uani 0.550(6) 1 d PDU B 1
H20A H 0.5716 0.4437 -0.0022 0.043 Uiso 0.550(6) 1 calc PR B 1
C205 C 0.6722(16) 0.3801(12) -0.0220(15) 0.036(3) Uani 0.550(6) 1 d PDU B 1
H20B H 0.6375 0.3691 -0.0885 0.043 Uiso 0.550(6) 1 calc PR B 1
C206 C 0.7626(19) 0.3518(13) 0.0217(17) 0.031(3) Uani 0.550(6) 1 d PDU B 1
H20C H 0.7910 0.3223 -0.0160 0.037 Uiso 0.550(6) 1 calc PR B 1
C207 C 0.8124(15) 0.3663(11) 0.1208(15) 0.031(3) Uani 0.550(6) 1 d PDU B 1
C208 C 0.6455(15) 0.4925(5) 0.1646(10) 0.039(2) Uani 0.550(6) 1 d PDU B 1
C209 C 0.6114(10) 0.4940(4) 0.2592(8) 0.043(2) Uani 0.550(6) 1 d PDU B 1
H209 H 0.6133 0.4594 0.2985 0.052 Uiso 0.550(6) 1 calc PR B 1
C210 C 0.5748(8) 0.5441(4) 0.2984(8) 0.052(2) Uani 0.550(6) 1 d PDU B 1
C211 C 0.5718(8) 0.5945(4) 0.2400(8) 0.056(2) Uani 0.550(6) 1 d PDU B 1
H21A H 0.5481 0.6296 0.2663 0.067 Uiso 0.550(6) 1 calc PR B 1
C212 C 0.6022(6) 0.5944(4) 0.1457(7) 0.0538(19) Uani 0.550(6) 1 d PDU B 1
C213 C 0.6380(9) 0.5434(4) 0.1048(8) 0.046(2) Uani 0.550(6) 1 d PDU B 1
H21B H 0.6568 0.5432 0.0379 0.055 Uiso 0.550(6) 1 calc PR B 1
C214 C 0.9107(16) 0.3355(15) 0.1658(16) 0.029(3) Uani 0.550(6) 1 d PDU B 1
C215 C 0.9919(13) 0.3281(13) 0.1094(16) 0.037(3) Uani 0.550(6) 1 d PDU B 1
H21C H 0.9855 0.3440 0.0419 0.044 Uiso 0.550(6) 1 calc PR B 1
C216 C 1.0813(10) 0.2983(8) 0.1495(12) 0.048(3) Uani 0.550(6) 1 d PDU B 1
H21D H 1.1324 0.2895 0.1076 0.058 Uiso 0.550(6) 1 calc PR B 1
C217 C 1.0955(16) 0.2812(10) 0.2519(16) 0.055(4) Uani 0.550(6) 1 d PDU B 1
H21E H 1.1618 0.2669 0.2836 0.066 Uiso 0.550(6) 1 calc PR B 1
C218 C 1.0154(18) 0.2844(16) 0.3081(16) 0.042(3) Uani 0.550(6) 1 d PDU B 1
H21F H 1.0232 0.2685 0.3756 0.050 Uiso 0.550(6) 1 calc PR B 1
C219 C 0.9220(17) 0.3115(15) 0.2646(16) 0.034(3) Uani 0.550(6) 1 d PDU B 1
H21G H 0.8657 0.3137 0.3026 0.041 Uiso 0.550(6) 1 calc PR B 1
C220 C 0.5444(6) 0.5422(5) 0.4040(7) 0.086(3) Uani 0.550(6) 1 d PU B 1
H22A H 0.5481 0.5813 0.4335 0.128 Uiso 0.550(6) 1 calc PR B 1
H22B H 0.5924 0.5166 0.4487 0.128 Uiso 0.550(6) 1 calc PR B 1
H22C H 0.4728 0.5274 0.3988 0.128 Uiso 0.550(6) 1 calc PR B 1
C221 C 0.6053(7) 0.6492(3) 0.0869(9) 0.092(3) Uani 0.550(6) 1 d PU B 1
H22D H 0.5460 0.6736 0.0970 0.137 Uiso 0.550(6) 1 calc PR B 1
H22E H 0.6011 0.6403 0.0134 0.137 Uiso 0.550(6) 1 calc PR B 1
H22F H 0.6708 0.6696 0.1117 0.137 Uiso 0.550(6) 1 calc PR B 1
C301 C 0.826(3) 0.4209(14) 0.2849(16) 0.027(3) Uani 0.450(6) 1 d PDU B 2
C302 C 0.781(4) 0.405(2) 0.175(3) 0.030(3) Uani 0.450(6) 1 d PDU B 2
C303 C 0.693(3) 0.4345(16) 0.124(2) 0.037(3) Uani 0.450(6) 1 d PDU B 2
C304 C 0.651(2) 0.4164(15) 0.024(2) 0.042(4) Uani 0.450(6) 1 d PDU B 2
H30A H 0.5898 0.4347 -0.0104 0.050 Uiso 0.450(6) 1 calc PR B 2
C305 C 0.6957(19) 0.3732(13) -0.0236(17) 0.033(4) Uani 0.450(6) 1 d PDU B 2
H30B H 0.6656 0.3619 -0.0914 0.039 Uiso 0.450(6) 1 calc PR B 2
C306 C 0.784(2) 0.3457(16) 0.025(2) 0.032(4) Uani 0.450(6) 1 d PDU B 2
H30C H 0.8153 0.3161 -0.0097 0.038 Uiso 0.450(6) 1 calc PR B 2
C307 C 0.8294(19) 0.3606(13) 0.1259(15) 0.027(3) Uani 0.450(6) 1 d PDU B 2
C308 C 0.6349(18) 0.4821(6) 0.1900(13) 0.045(3) Uani 0.450(6) 1 d PDU B 2
C309 C 0.6153(12) 0.4752(6) 0.2898(10) 0.051(3) Uani 0.450(6) 1 d PDU B 2
H30D H 0.6297 0.4390 0.3237 0.061 Uiso 0.450(6) 1 calc PR B 2
C310 C 0.5753(10) 0.5199(6) 0.3406(11) 0.073(3) Uani 0.450(6) 1 d PDU B 2
H31A H 0.5629 0.5151 0.4094 0.087 Uiso 0.450(6) 1 calc PR B 2
C311 C 0.5534(10) 0.5721(7) 0.2900(13) 0.081(4) Uani 0.450(6) 1 d PDU B 2
H31B H 0.5252 0.6029 0.3248 0.097 Uiso 0.450(6) 1 calc PR B 2
C312 C 0.5707(10) 0.5804(6) 0.1933(13) 0.075(3) Uani 0.450(6) 1 d PDU B 2
H31C H 0.5534 0.6165 0.1600 0.090 Uiso 0.450(6) 1 calc PR B 2
C313 C 0.6148(11) 0.5357(5) 0.1407(11) 0.059(3) Uani 0.450(6) 1 d PDU B 2
H31D H 0.6305 0.5418 0.0733 0.071 Uiso 0.450(6) 1 calc PR B 2
C314 C 0.927(2) 0.331(2) 0.175(2) 0.035(3) Uani 0.450(6) 1 d PDU B 2
C315 C 1.0119(18) 0.3296(18) 0.1226(19) 0.045(4) Uani 0.450(6) 1 d PDU B 2
H31E H 1.0044 0.3455 0.0552 0.054 Uiso 0.450(6) 1 calc PR B 2
C316 C 1.1063(13) 0.3059(10) 0.1657(17) 0.049(3) Uani 0.450(6) 1 d PDU B 2
C317 C 1.114(2) 0.2780(12) 0.2600(18) 0.052(3) Uani 0.450(6) 1 d PDU B 2
H31F H 1.1741 0.2556 0.2847 0.063 Uiso 0.450(6) 1 calc PR B 2
C318 C 1.035(2) 0.282(2) 0.318(2) 0.047(4) Uani 0.450(6) 1 d PDU B 2
C319 C 0.940(2) 0.3082(18) 0.275(2) 0.034(4) Uani 0.450(6) 1 d PDU B 2
H31G H 0.8848 0.3104 0.3139 0.040 Uiso 0.450(6) 1 calc PR B 2
C320 C 1.0327(10) 0.2591(4) 0.4208(7) 0.081(3) Uani 0.450(6) 1 d PU B 2
H32A H 1.0903 0.2316 0.4391 0.122 Uiso 0.450(6) 1 calc PR B 2
H32B H 0.9660 0.2393 0.4215 0.122 Uiso 0.450(6) 1 calc PR B 2
H32C H 1.0400 0.2909 0.4709 0.122 Uiso 0.450(6) 1 calc PR B 2
C321 C 1.1922(7) 0.3099(4) 0.1097(7) 0.070(3) Uani 0.450(6) 1 d PU B 2
H32D H 1.2535 0.2906 0.1487 0.105 Uiso 0.450(6) 1 calc PR B 2
H32E H 1.2086 0.3507 0.0997 0.105 Uiso 0.450(6) 1 calc PR B 2
H32F H 1.1733 0.2911 0.0423 0.105 Uiso 0.450(6) 1 calc PR B 2
C1S C 0.6178(11) 0.6902(5) 0.0110(13) 0.056(6) Uani 0.142(2) 1 d PRDU C 3
H1S1 H 0.6576 0.6798 0.0794 0.067 Uiso 0.142(2) 1 calc PR C 3
H1S2 H 0.5426 0.6893 0.0167 0.067 Uiso 0.142(2) 1 calc PR C 3
Cl1S Cl 0.6411(7) 0.6382(3) -0.0769(8) 0.066(3) Uani 0.142(2) 1 d PDU C 3
Cl2S Cl 0.6504(7) 0.7601(3) -0.0181(6) 0.070(3) Uani 0.142(2) 1 d PDU C 3
C2S C 0.6757(16) 0.6610(9) -0.071(4) 0.050(8) Uani 0.108(2) 1 d PDU C 4
H2S1 H 0.7218 0.6445 -0.1170 0.059 Uiso 0.108(2) 1 calc PR C 4
H2S2 H 0.7056 0.6517 0.0010 0.059 Uiso 0.108(2) 1 calc PR C 4
Cl3S Cl 0.6653(9) 0.7369(5) -0.0883(14) 0.094(4) Uani 0.108(2) 1 d PDU C 4
Cl4S Cl 0.5497(5) 0.6325(4) -0.1022(6) 0.045(2) Uani 0.108(2) 1 d PDU C 4
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
O1 Fe1 O2 133.54(8) . 3_766
O1 Fe1 O3 113.91(9) . .
O2 Fe1 O3 111.85(9) 3_766 .
O1 Fe1 O5 94.98(8) . .
O2 Fe1 O5 92.30(8) 3_766 .
O3 Fe1 O5 90.41(9) . .
O1 Fe1 O4 99.37(8) . .
O2 Fe1 O4 95.70(7) 3_766 .
O3 Fe1 O4 60.87(8) . .
O5 Fe1 O4 151.13(9) . .
O1 Fe1 C301 111.4(9) . .
O2 Fe1 C301 104.4(9) 3_766 .
O3 Fe1 C301 29.0(7) . .
O5 Fe1 C301 119.2(6) . .
O4 Fe1 C301 31.9(6) . .
O1 Fe1 C201 107.7(7) . .
O2 Fe1 C201 106.2(7) 3_766 .
O3 Fe1 C201 32.6(6) . .
O5 Fe1 C201 123.0(6) . .
O4 Fe1 C201 28.3(6) . .
C301 Fe1 C201 4.7(13) . .
C101 O1 Fe1 141.03(18) . .
C101 O2 Fe1 130.80(18) . 3_766
C301 O3 Fe1 94.9(11) . .
C201 O3 Fe1 91.9(8) . .
C201 O4 Fe1 86.9(9) . .
C301 O4 Fe1 82.7(9) . .
C1A O5 C1B 47.9(5) . .
C1A O5 C4 105.5(4) . .
C1B O5 C4 108.8(3) . .
C1A O5 Fe1 129.7(3) . .
C1B O5 Fe1 125.8(3) . .
C4 O5 Fe1 119.1(2) . .
O5 C1A C2A 101.6(9) . .
O5 C1A H1AA 111.5 . .
C2A C1A H1AA 111.4 . .
O5 C1A H1AB 111.5 . .
C2A C1A H1AB 111.5 . .
H1AA C1A H1AB 109.3 . .
C3 C2A C1A 98.5(8) . .
C3 C2A H2AA 112.1 . .
C1A C2A H2AA 112.1 . .
C3 C2A H2AB 112.1 . .
C1A C2A H2AB 112.1 . .
H2AA C2A H2AB 109.7 . .
O5 C1B C2B 93.3(6) . .
O5 C1B H1BA 113.0 . .
C2B C1B H1BA 113.0 . .
O5 C1B H1BB 113.0 . .
C2B C1B H1BB 113.0 . .
H1BA C1B H1BB 110.4 . .
C3 C2B C1B 97.8(7) . .
C3 C2B H2BA 112.2 . .
C1B C2B H2BA 112.2 . .
C3 C2B H2BB 112.2 . .
C1B C2B H2BB 112.2 . .
H2BA C2B H2BB 109.8 . .
C2B C3 C4 101.3(5) . .
C4 C3 C2A 105.2(6) . .
C2B C3 H3A 111.5 . .
C4 C3 H3A 111.5 . .
C2A C3 H3A 124.2 . .
C2B C3 H3B 111.5 . .
C4 C3 H3B 111.5 . .
C2A C3 H3B 93.6 . .
H3A C3 H3B 109.3 . .
O5 C4 C3 107.5(3) . .
O5 C4 H4A 110.2 . .
C3 C4 H4A 110.2 . .
O5 C4 H4B 110.2 . .
C3 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
O2 C101 O1 125.8(2) . .
O2 C101 C102 117.9(2) . .
O1 C101 C102 116.3(2) . .
C107 C102 C103 120.0(2) . .
C107 C102 C101 120.5(2) . .
C103 C102 C101 119.5(2) . .
C104 C103 C102 118.8(3) . .
C104 C103 C108 117.5(3) . .
C102 C103 C108 123.7(2) . .
C105 C104 C103 121.2(3) . .
C105 C104 H10A 119.4 . .
C103 C104 H10A 119.4 . .
C106 C105 C104 120.0(3) . .
C106 C105 H10B 120.0 . .
C104 C105 H10B 120.0 . .
C105 C106 C107 121.0(3) . .
C105 C106 H10C 119.5 . .
C107 C106 H10C 119.5 . .
C106 C107 C102 119.0(3) . .
C106 C107 C114 116.6(3) . .
C102 C107 C114 124.3(2) . .
C113 C108 C109 118.2(3) . .
C113 C108 C103 121.8(3) . .
C109 C108 C103 119.9(3) . .
C110 C109 C108 121.4(3) . .
C110 C109 H10D 119.3 . .
C108 C109 H10D 119.3 . .
C109 C110 C111 119.9(3) . .
C109 C110 H11A 120.0 . .
C111 C110 H11A 120.0 . .
C110 C111 C112 119.7(3) . .
C110 C111 H11B 120.1 . .
C112 C111 H11B 120.1 . .
C113 C112 C111 120.1(3) . .
C113 C112 H11C 119.9 . .
C111 C112 H11C 119.9 . .
C112 C113 C108 120.7(3) . .
C112 C113 H11D 119.6 . .
C108 C113 H11D 119.6 . .
C115 C114 C119 118.5(3) . .
C115 C114 C107 123.3(3) . .
C119 C114 C107 118.0(3) . .
C114 C115 C116 121.0(3) . .
C114 C115 H11E 119.5 . .
C116 C115 H11E 119.5 . .
C117 C116 C115 118.4(3) . .
C117 C116 C120 120.9(3) . .
C115 C116 C120 120.8(3) . .
C118 C117 C116 122.4(3) . .
C118 C117 H11F 118.8 . .
C116 C117 H11F 118.8 . .
C117 C118 C119 117.9(3) . .
C117 C118 C121 122.1(3) . .
C119 C118 C121 120.1(3) . .
C118 C119 C114 121.9(3) . .
C118 C119 H11G 119.0 . .
C114 C119 H11G 119.0 . .
C116 C120 H12A 109.5 . .
C116 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C116 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C118 C121 H12D 109.5 . .
C118 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C118 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
O4 C201 O3 120.2(13) . .
O4 C201 C202 127(3) . .
O3 C201 C202 113(3) . .
O4 C201 Fe1 64.8(7) . .
O3 C201 Fe1 55.5(6) . .
C202 C201 Fe1 168(3) . .
C207 C202 C203 120.0(9) . .
C207 C202 C201 119.8(12) . .
C203 C202 C201 119.9(11) . .
C204 C203 C202 118.9(10) . .
C204 C203 C208 115.4(15) . .
C202 C203 C208 124.0(18) . .
C205 C204 C203 121.2(10) . .
C205 C204 H20A 119.4 . .
C203 C204 H20A 119.4 . .
C204 C205 C206 120.4(10) . .
C204 C205 H20B 119.8 . .
C206 C205 H20B 119.8 . .
C205 C206 C207 120.3(10) . .
C205 C206 H20C 119.8 . .
C207 C206 H20C 119.8 . .
C206 C207 C202 119.1(9) . .
C206 C207 C214 119.2(13) . .
C202 C207 C214 121.7(13) . .
C209 C208 C213 118.4(8) . .
C209 C208 C203 118.9(17) . .
C213 C208 C203 122.5(17) . .
C210 C209 C208 122.4(9) . .
C210 C209 H209 118.8 . .
C208 C209 H209 118.8 . .
C209 C210 C211 118.3(9) . .
C209 C210 C220 118.5(9) . .
C211 C210 C220 123.1(9) . .
C212 C211 C210 121.0(8) . .
C212 C211 H21A 119.5 . .
C210 C211 H21A 119.5 . .
C211 C212 C213 120.8(8) . .
C211 C212 C221 120.6(8) . .
C213 C212 C221 118.5(8) . .
C212 C213 C208 119.0(8) . .
C212 C213 H21B 120.5 . .
C208 C213 H21B 120.5 . .
C215 C214 C219 118.2(10) . .
C215 C214 C207 121.2(12) . .
C219 C214 C207 120.6(13) . .
C216 C215 C214 121.2(10) . .
C216 C215 H21C 119.4 . .
C214 C215 H21C 119.4 . .
C215 C216 C217 119.0(10) . .
C215 C216 H21D 120.5 . .
C217 C216 H21D 120.5 . .
C218 C217 C216 121.0(11) . .
C218 C217 H21E 119.5 . .
C216 C217 H21E 119.5 . .
C217 C218 C219 119.0(10) . .
C217 C218 H21F 120.5 . .
C219 C218 H21F 120.5 . .
C214 C219 C218 120.6(10) . .
C214 C219 H21G 119.7 . .
C218 C219 H21G 119.7 . .
O3 C301 O4 121.1(16) . .
O3 C301 C302 123(4) . .
O4 C301 C302 115(4) . .
O3 C301 Fe1 56.1(8) . .
O4 C301 Fe1 65.3(8) . .
C302 C301 Fe1 179(3) . .
C307 C302 C303 121.4(11) . .
C307 C302 C301 119.3(13) . .
C303 C302 C301 119.3(13) . .
C304 C303 C302 117.7(11) . .
C304 C303 C308 123.1(17) . .
C302 C303 C308 118.5(16) . .
C305 C304 C303 121.6(12) . .
C305 C304 H30A 119.2 . .
C303 C304 H30A 119.2 . .
C304 C305 C306 120.5(11) . .
C304 C305 H30B 119.8 . .
C306 C305 H30B 119.8 . .
C305 C306 C307 121.1(12) . .
C305 C306 H30C 119.4 . .
C307 C306 H30C 119.4 . .
C306 C307 C302 117.6(11) . .
C306 C307 C314 119.3(16) . .
C302 C307 C314 123.0(17) . .
C309 C308 C313 119.4(11) . .
C309 C308 C303 126.1(17) . .
C313 C308 C303 114.2(18) . .
C310 C309 C308 120.9(12) . .
C310 C309 H30D 119.5 . .
C308 C309 H30D 119.5 . .
C309 C310 C311 119.0(13) . .
C309 C310 H31A 120.5 . .
C311 C310 H31A 120.5 . .
C312 C311 C310 121.9(12) . .
C312 C311 H31B 119.1 . .
C310 C311 H31B 119.1 . .
C311 C312 C313 120.1(13) . .
C311 C312 H31C 119.9 . .
C313 C312 H31C 119.9 . .
C308 C313 C312 118.6(12) . .
C308 C313 H31D 120.7 . .
C312 C313 H31D 120.7 . .
C315 C314 C319 118.2(13) . .
C315 C314 C307 118.6(17) . .
C319 C314 C307 123.0(16) . .
C316 C315 C314 121.8(13) . .
C316 C315 H31E 119.1 . .
C314 C315 H31E 119.1 . .
C315 C316 C317 118.7(13) . .
C315 C316 C321 118.5(16) . .
C317 C316 C321 122.8(16) . .
C318 C317 C316 120.9(14) . .
C318 C317 H31F 119.5 . .
C316 C317 H31F 119.5 . .
C317 C318 C319 119.2(13) . .
C317 C318 C320 128.3(18) . .
C319 C318 C320 112.4(17) . .
C314 C319 C318 120.4(12) . .
C314 C319 H31G 119.8 . .
C318 C319 H31G 119.8 . .
C318 C320 H32A 109.5 . .
C318 C320 H32B 109.5 . .
H32A C320 H32B 109.5 . .
C318 C320 H32C 109.5 . .
H32A C320 H32C 109.5 . .
H32B C320 H32C 109.5 . .
C316 C321 H32D 109.5 . .
C316 C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C316 C321 H32F 109.5 . .
H32D C321 H32F 109.5 . .
H32E C321 H32F 109.5 . .
Cl1S C1S Cl2S 115.2(7) . .
Cl1S C1S H1S1 108.5 . .
Cl2S C1S H1S1 108.5 . .
Cl1S C1S H1S2 108.5 . .
Cl2S C1S H1S2 108.5 . .
H1S1 C1S H1S2 107.5 . .
Cl4S C2S Cl3S 107.2(12) . .
Cl4S C2S H2S1 110.3 . .
Cl3S C2S H2S1 110.3 . .
Cl4S C2S H2S2 110.3 . .
Cl3S C2S H2S2 110.3 . .
H2S1 C2S H2S2 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9583(19) .
Fe1 O2 2.0143(19) 3_766
Fe1 O3 2.054(2) .
Fe1 O5 2.090(2) .
Fe1 O4 2.259(2) .
Fe1 C301 2.47(2) .
Fe1 C201 2.492(16) .
O1 C101 1.256(3) .
O2 C101 1.255(3) .
O2 Fe1 2.0143(19) 3_766
O3 C301 1.20(3) .
O3 C201 1.34(2) .
O4 C201 1.18(2) .
O4 C301 1.31(3) .
O5 C1A 1.361(8) .
O5 C1B 1.432(7) .
O5 C4 1.439(4) .
C1A C2A 1.625(12) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2A C3 1.506(12) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C1B C2B 1.681(11) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C2B C3 1.488(10) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3 C4 1.490(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C101 C102 1.514(4) .
C102 C107 1.407(4) .
C102 C103 1.409(4) .
C103 C104 1.394(4) .
C103 C108 1.491(4) .
C104 C105 1.381(4) .
C104 H10A 0.9500 .
C105 C106 1.374(4) .
C105 H10B 0.9500 .
C106 C107 1.398(4) .
C106 H10C 0.9500 .
C107 C114 1.493(4) .
C108 C113 1.395(4) .
C108 C109 1.395(4) .
C109 C110 1.379(4) .
C109 H10D 0.9500 .
C110 C111 1.384(5) .
C110 H11A 0.9500 .
C111 C112 1.392(4) .
C111 H11B 0.9500 .
C112 C113 1.385(4) .
C112 H11C 0.9500 .
C113 H11D 0.9500 .
C114 C115 1.388(4) .
C114 C119 1.399(4) .
C115 C116 1.394(4) .
C115 H11E 0.9500 .
C116 C117 1.391(5) .
C116 C120 1.515(5) .
C117 C118 1.381(5) .
C117 H11F 0.9500 .
C118 C119 1.385(4) .
C118 C121 1.511(5) .
C119 H11G 0.9500 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C201 C202 1.513(11) .
C202 C207 1.402(9) .
C202 C203 1.405(8) .
C203 C204 1.389(9) .
C203 C208 1.41(2) .
C204 C205 1.363(10) .
C204 H20A 0.9500 .
C205 C206 1.382(10) .
C205 H20B 0.9500 .
C206 C207 1.397(8) .
C206 H20C 0.9500 .
C207 C214 1.495(13) .
C208 C209 1.386(10) .
C208 C213 1.406(10) .
C209 C210 1.381(10) .
C209 H209 0.9500 .
C210 C211 1.392(14) .
C210 C220 1.503(14) .
C211 C212 1.360(14) .
C211 H21A 0.9500 .
C212 C213 1.405(10) .
C212 C221 1.484(12) .
C213 H21B 0.9500 .
C214 C215 1.392(10) .
C214 C219 1.396(10) .
C215 C216 1.377(10) .
C215 H21C 0.9500 .
C216 C217 1.385(11) .
C216 H21D 0.9500 .
C217 C218 1.371(10) .
C217 H21E 0.9500 .
C218 C219 1.400(10) .
C218 H21F 0.9500 .
C219 H21G 0.9500 .
C220 H22A 0.9800 .
C220 H22B 0.9800 .
C220 H22C 0.9800 .
C221 H22D 0.9800 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C301 C302 1.512(12) .
C302 C307 1.404(10) .
C302 C303 1.404(10) .
C303 C304 1.394(10) .
C303 C308 1.66(2) .
C304 C305 1.357(12) .
C304 H30A 0.9500 .
C305 C306 1.376(12) .
C305 H30B 0.9500 .
C306 C307 1.397(9) .
C306 H30C 0.9500 .
C307 C314 1.494(17) .
C308 C309 1.385(13) .
C308 C313 1.400(12) .
C309 C310 1.377(11) .
C309 H30D 0.9500 .
C310 C311 1.382(17) .
C310 H31A 0.9500 .
C311 C312 1.339(18) .
C311 H31B 0.9500 .
C312 C313 1.414(13) .
C312 H31C 0.9500 .
C313 H31D 0.9500 .
C314 C315 1.389(12) .
C314 C319 1.396(12) .
C315 C316 1.375(12) .
C315 H31E 0.9500 .
C316 C317 1.385(13) .
C316 C321 1.43(2) .
C317 C318 1.372(12) .
C317 H31F 0.9500 .
C318 C319 1.401(12) .
C318 C320 1.46(2) .
C319 H31G 0.9500 .
C320 H32A 0.9800 .
C320 H32B 0.9800 .
C320 H32C 0.9800 .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C321 H32F 0.9800 .
C1S Cl1S 1.726(14) .
C1S Cl2S 1.728(11) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S Cl4S 1.746(17) .
C2S Cl3S 1.767(18) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
