#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339382.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_4339382
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 O10 Fe2, C2 H4 Cl4'
_chemical_formula_sum            'C94 H88 Cl4 Fe2 O10'
_chemical_formula_weight         1631.20
_chemical_name_common            '[Fe2(Tol)2(Ph,Xyl)2(THF)2]2CH2Cl2'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.308(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2604(12)
_cell_length_b                   17.6170(17)
_cell_length_c                   20.0356(19)
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.30
_cell_volume                     4324.0(7)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57379
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.9039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0617
_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)+(0.0992P)²+5.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                6051
_reflns_number_total             7643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014176-file003.cif
_cod_data_source_block           2
_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)/c
_cod_database_code               4339382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.02336(4) 1.40138(3) 0.04920(2) 0.02319(17) Uani 1 1 d . . .
O1 O 0.0124(2) 1.40295(15) -0.04961(12) 0.0348(6) Uani 1 1 d . . .
O2 O 0.02119(19) 1.51241(13) -0.10489(12) 0.0300(6) Uani 1 1 d . . .
O3 O 0.10013(19) 1.31047(13) 0.09452(12) 0.0279(5) Uani 1 1 d . B .
O4 O 0.20493(19) 1.40834(13) 0.07576(12) 0.0281(5) Uani 1 1 d . B .
O5 O -0.1247(2) 1.34350(15) 0.05556(14) 0.0389(6) Uani 1 1 d U . .
C4 C -0.1668(3) 1.3321(3) 0.1207(2) 0.0466(10) Uani 1 1 d U B .
H4A H -0.2016 1.3791 0.1364 0.056 Uiso 1 1 calc R . .
H4B H -0.1071 1.3180 0.1531 0.056 Uiso 1 1 calc R . .
C3 C -0.2485(5) 1.2697(4) 0.1143(3) 0.0805(18) Uani 1 1 d DU . .
H3A H -0.2172 1.2211 0.1309 0.097 Uiso 1 1 calc R B .
H3B H -0.3143 1.2816 0.1394 0.097 Uiso 1 1 calc R . .
C2 C -0.2750(5) 1.2659(4) 0.0412(3) 0.097(2) Uani 1 1 d DU B .
H2A1 H -0.3548 1.2702 0.0320 0.116 Uiso 1 1 calc R A 1
H2A2 H -0.2492 1.2175 0.0223 0.116 Uiso 1 1 calc R A 1
C1A C -0.2163(9) 1.3321(7) 0.0120(5) 0.049(3) Uani 0.442(16) 1 d PDU B 1
H1A1 H -0.1935 1.3204 -0.0337 0.059 Uiso 0.442(16) 1 calc PR B 1
H1A2 H -0.2634 1.3778 0.0103 0.059 Uiso 0.442(16) 1 calc PR B 1
C1B C -0.1569(12) 1.2863(8) 0.0093(5) 0.083(5) Uani 0.558(16) 1 d PDU B 2
H1B1 H -0.1063 1.2424 0.0106 0.100 Uiso 0.558(16) 1 calc PR B 2
H1B2 H -0.1653 1.3059 -0.0369 0.100 Uiso 0.558(16) 1 calc PR B 2
C101 C 0.0264(3) 1.4414(2) -0.10113(17) 0.0266(8) Uani 1 1 d . . .
C102 C 0.0516(3) 1.3990(2) -0.16410(18) 0.0309(8) Uani 1 1 d . . .
C103 C 0.1556(3) 1.4046(2) -0.18951(19) 0.0363(9) Uani 1 1 d . . .
C104 C 0.1762(4) 1.3634(3) -0.2486(2) 0.0478(11) Uani 1 1 d . . .
H10C H 0.2467 1.3651 -0.2665 0.057 Uiso 1 1 calc R . .
C105 C 0.0961(4) 1.3213(3) -0.2801(2) 0.0508(12) Uani 1 1 d . . .
H10E H 0.1112 1.2948 -0.3199 0.061 Uiso 1 1 calc R . .
C106 C -0.0058(4) 1.3168(2) -0.2549(2) 0.0473(11) Uani 1 1 d . . .
H10D H -0.0604 1.2874 -0.2779 0.057 Uiso 1 1 calc R . .
C107 C -0.0312(4) 1.3546(2) -0.19640(19) 0.0376(9) Uani 1 1 d . . .
C108 C 0.2428(3) 1.4523(2) -0.1583(2) 0.0382(9) Uani 1 1 d . . .
C109 C 0.2649(3) 1.4551(2) -0.0896(2) 0.0394(9) Uani 1 1 d . . .
H10B H 0.2232 1.4247 -0.0609 0.047 Uiso 1 1 calc R . .
C110 C 0.3463(3) 1.5012(3) -0.0625(2) 0.0456(10) Uani 1 1 d . . .
H11E H 0.3590 1.5026 -0.0154 0.055 Uiso 1 1 calc R . .
C111 C 0.4100(3) 1.5455(3) -0.1032(2) 0.0502(11) Uani 1 1 d . . .
C112 C 0.3890(4) 1.5411(3) -0.1715(2) 0.0502(11) Uani 1 1 d . . .
H11F H 0.4324 1.5701 -0.2003 0.060 Uiso 1 1 calc R . .
C113 C 0.3082(3) 1.4966(3) -0.1987(2) 0.0454(11) Uani 1 1 d . . .
H11D H 0.2959 1.4956 -0.2458 0.055 Uiso 1 1 calc R . .
C114 C -0.1441(3) 1.3488(2) -0.17319(18) 0.0375(9) Uani 1 1 d . . .
C115 C -0.1984(4) 1.2783(3) -0.1743(2) 0.0512(12) Uani 1 1 d . . .
H11C H -0.1614 1.2336 -0.1872 0.061 Uiso 1 1 calc R . .
C116 C -0.3077(4) 1.2749(3) -0.1562(2) 0.0522(12) Uani 1 1 d . . .
H11G H -0.3433 1.2270 -0.1578 0.063 Uiso 1 1 calc R . .
C117 C -0.3651(4) 1.3359(3) -0.1365(2) 0.0512(11) Uani 1 1 d . . .
C118 C -0.3118(4) 1.4045(3) -0.1353(2) 0.0459(11) Uani 1 1 d . . .
H11A H -0.3495 1.4486 -0.1218 0.055 Uiso 1 1 calc R . .
C119 C -0.2027(3) 1.4109(2) -0.15349(18) 0.0358(9) Uani 1 1 d . . .
H11B H -0.1687 1.4593 -0.1522 0.043 Uiso 1 1 calc R . .
C120 C 0.4970(4) 1.5952(3) -0.0746(3) 0.0641(14) Uani 1 1 d . . .
H12A H 0.4903 1.5986 -0.0261 0.096 Uiso 1 1 calc R . .
H12B H 0.4898 1.6460 -0.0943 0.096 Uiso 1 1 calc R . .
H12C H 0.5685 1.5740 -0.0844 0.096 Uiso 1 1 calc R . .
C121 C -0.4833(4) 1.3308(3) -0.1168(3) 0.0684(15) Uani 1 1 d . . .
H12D H -0.5265 1.3049 -0.1522 0.103 Uiso 1 1 calc R . .
H12E H -0.5123 1.3820 -0.1105 0.103 Uiso 1 1 calc R . .
H12F H -0.4873 1.3021 -0.0751 0.103 Uiso 1 1 calc R . .
C201 C 0.1920(3) 1.34390(19) 0.10009(16) 0.0239(7) Uani 1 1 d . . .
C202 C 0.2846(3) 1.3042(2) 0.13727(17) 0.0264(7) Uani 1 1 d . B .
C203 C 0.3353(3) 1.2417(2) 0.10840(18) 0.0314(8) Uani 1 1 d . . .
C204 C 0.4222(3) 1.2066(2) 0.14357(19) 0.0366(9) Uani 1 1 d . B .
H20B H 0.4571 1.1642 0.1245 0.044 Uiso 1 1 calc R . .
C205 C 0.4575(3) 1.2326(2) 0.20522(19) 0.0385(9) Uani 1 1 d . . .
H20A H 0.5179 1.2089 0.2280 0.046 Uiso 1 1 calc R B .
C206 C 0.4058(3) 1.2933(2) 0.23443(18) 0.0329(8) Uani 1 1 d . B .
H20D H 0.4300 1.3103 0.2775 0.039 Uiso 1 1 calc R . .
C207 C 0.3183(3) 1.3298(2) 0.20109(17) 0.0277(8) Uani 1 1 d . . .
C208 C 0.3009(3) 1.2130(2) 0.04070(19) 0.0359(9) Uani 1 1 d . B .
C209 C 0.2930(3) 1.2600(2) -0.01402(18) 0.0354(9) Uani 1 1 d . . .
H20C H 0.3108 1.3122 -0.0089 0.043 Uiso 1 1 calc R B .
C210 C 0.2594(4) 1.2328(3) -0.0768(2) 0.0465(11) Uani 1 1 d . B .
H21D H 0.2535 1.2665 -0.1138 0.056 Uiso 1 1 calc R . .
C211 C 0.2350(5) 1.1576(3) -0.0851(3) 0.0711(16) Uani 1 1 d . . .
H21G H 0.2118 1.1389 -0.1278 0.085 Uiso 1 1 calc R B .
C212 C 0.2443(7) 1.1092(3) -0.0313(3) 0.092(2) Uani 1 1 d . B .
H21F H 0.2278 1.0569 -0.0371 0.110 Uiso 1 1 calc R . .
C213 C 0.2778(5) 1.1365(3) 0.0316(2) 0.0689(16) Uani 1 1 d . . .
H21E H 0.2849 1.1025 0.0684 0.083 Uiso 1 1 calc R B .
C214 C 0.2611(3) 1.3922(2) 0.23544(16) 0.0274(8) Uani 1 1 d . B .
C215 C 0.3207(3) 1.4509(2) 0.26493(18) 0.0336(8) Uani 1 1 d . . .
H21C H 0.3978 1.4518 0.2617 0.040 Uiso 1 1 calc R B .
C216 C 0.2697(3) 1.5084(2) 0.29897(19) 0.0379(9) Uani 1 1 d . B .
C217 C 0.1570(4) 1.5054(2) 0.30473(19) 0.0389(9) Uani 1 1 d . . .
H21B H 0.1217 1.5441 0.3288 0.047 Uiso 1 1 calc R B .
C218 C 0.0951(3) 1.4472(2) 0.27617(17) 0.0327(8) Uani 1 1 d . B .
C219 C 0.1480(3) 1.3912(2) 0.24112(16) 0.0288(8) Uani 1 1 d . . .
H21A H 0.1065 1.3514 0.2206 0.035 Uiso 1 1 calc R B .
C220 C 0.3346(5) 1.5742(3) 0.3265(3) 0.0611(13) Uani 1 1 d . . .
H22A H 0.3237 1.6182 0.2971 0.092 Uiso 1 1 calc R B .
H22B H 0.4122 1.5608 0.3293 0.092 Uiso 1 1 calc R . .
H22C H 0.3103 1.5866 0.3712 0.092 Uiso 1 1 calc R . .
C221 C -0.0261(3) 1.4439(3) 0.2826(2) 0.0457(10) Uani 1 1 d . . .
H22D H -0.0503 1.4884 0.3074 0.068 Uiso 1 1 calc R B .
H22E H -0.0454 1.3977 0.3066 0.068 Uiso 1 1 calc R . .
H22F H -0.0621 1.4436 0.2380 0.068 Uiso 1 1 calc R . .
C1SA C -0.4924(11) 1.0849(9) -0.0795(6) 0.074(4) Uani 0.456(8) 1 d PDU C 1
H1S1 H -0.5531 1.0480 -0.0775 0.089 Uiso 0.456(8) 1 calc PR C 1
H1S2 H -0.5239 1.1344 -0.0934 0.089 Uiso 0.456(8) 1 calc PR C 1
Cl1A Cl -0.4057(4) 1.0557(3) -0.1375(3) 0.0691(12) Uani 0.456(8) 1 d PDU C 1
Cl2A Cl -0.4318(6) 1.0942(4) -0.0008(3) 0.116(3) Uani 0.456(8) 1 d PDU C 1
C1SB C -0.360(3) 1.060(3) -0.0430(11) 0.127(19) Uani 0.144(8) 1 d PDU C 2
H1S3 H -0.3661 1.0092 -0.0217 0.152 Uiso 0.144(8) 1 calc PR C 2
H1S4 H -0.2979 1.0877 -0.0219 0.152 Uiso 0.144(8) 1 calc PR C 2
Cl1B Cl -0.348(3) 1.0518(9) -0.1297(7) 0.086(6) Uani 0.144(8) 1 d PDU C 2
Cl2B Cl -0.4812(13) 1.1106(9) -0.0389(11) 0.100(6) Uani 0.144(8) 1 d PDU C 2
C2SB C 0.0015(12) 1.1711(8) 0.0095(7) 0.047(4) Uani 0.271(4) 1 d PDU D 1
H2S1 H -0.0271 1.2164 0.0323 0.056 Uiso 0.271(4) 1 calc PR D 1
H2S2 H 0.0810 1.1777 0.0049 0.056 Uiso 0.271(4) 1 calc PR D 1
Cl3B Cl -0.0607(8) 1.1611(8) -0.0657(3) 0.161(5) Uani 0.271(4) 1 d PDU D 1
Cl4B Cl -0.0244(13) 1.0889(8) 0.0558(6) 0.160(6) Uani 0.271(4) 1 d PDU D 1
C2SA C -0.0258(19) 1.086(3) -0.0176(17) 0.093(11) Uani 0.129(4) 1 d PDU D 2
H2S3 H 0.0199 1.1164 -0.0472 0.112 Uiso 0.129(4) 1 calc PR D 2
H2S4 H 0.0027 1.0334 -0.0171 0.112 Uiso 0.129(4) 1 calc PR D 2
Cl3A Cl -0.1597(9) 1.0851(7) -0.0512(5) 0.072(4) Uani 0.129(4) 1 d PDU D 2
Cl4A Cl -0.0126(16) 1.1236(9) 0.0647(7) 0.077(5) Uani 0.129(4) 1 d PDU 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O2 Fe1 O1 123.05(11) 3_585 .
O2 Fe1 O3 118.87(10) 3_585 .
O1 Fe1 O3 117.72(10) . .
O2 Fe1 O5 94.60(11) 3_585 .
O1 Fe1 O5 92.51(11) . .
O3 Fe1 O5 88.64(10) . .
O2 Fe1 O4 96.71(9) 3_585 .
O1 Fe1 O4 105.07(10) . .
O3 Fe1 O4 60.69(9) . .
O5 Fe1 O4 149.03(10) . .
O2 Fe1 C201 109.04(10) 3_585 .
O1 Fe1 C201 115.98(11) . .
O3 Fe1 C201 30.73(10) . .
O5 Fe1 C201 119.12(11) . .
O4 Fe1 C201 30.01(10) . .
C101 O1 Fe1 145.7(2) . .
C101 O2 Fe1 138.4(2) . 3_585
C201 O3 Fe1 93.80(19) . .
C201 O4 Fe1 84.5(2) . .
C1A O5 C1B 45.4(6) . .
C1A O5 C4 103.7(5) . .
C1B O5 C4 113.2(5) . .
C1A O5 Fe1 134.8(5) . .
C1B O5 Fe1 121.8(5) . .
C4 O5 Fe1 117.9(2) . .
O5 C4 C3 106.8(4) . .
O5 C4 H4A 110.4 . .
C3 C4 H4A 110.4 . .
O5 C4 H4B 110.4 . .
C3 C4 H4B 110.4 . .
H4A C4 H4B 108.6 . .
C2 C3 C4 103.7(4) . .
C2 C3 H3A 111.0 . .
C4 C3 H3A 111.0 . .
C2 C3 H3B 111.0 . .
C4 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
C3 C2 C1A 105.0(6) . .
C3 C2 C1B 102.2(6) . .
C1A C2 C1B 40.2(6) . .
C3 C2 H2A1 110.7 . .
C1A C2 H2A1 110.7 . .
C1B C2 H2A1 142.1 . .
C3 C2 H2A2 110.7 . .
C1A C2 H2A2 110.7 . .
C1B C2 H2A2 74.9 . .
H2A1 C2 H2A2 108.8 . .
O5 C1A C2 104.6(7) . .
O5 C1A H1A1 110.8 . .
C2 C1A H1A1 110.8 . .
O5 C1A H1A2 110.8 . .
C2 C1A H1A2 110.8 . .
H1A1 C1A H1A2 108.9 . .
O5 C1B C2 97.3(8) . .
O5 C1B H1B1 112.3 . .
C2 C1B H1B1 112.3 . .
O5 C1B H1B2 112.3 . .
C2 C1B H1B2 112.3 . .
H1B1 C1B H1B2 109.9 . .
O1 C101 O2 125.5(3) . .
O1 C101 C102 117.4(3) . .
O2 C101 C102 117.1(3) . .
C103 C102 C107 121.4(3) . .
C103 C102 C101 119.4(3) . .
C107 C102 C101 119.2(3) . .
C102 C103 C104 117.6(4) . .
C102 C103 C108 122.8(3) . .
C104 C103 C108 119.5(4) . .
C105 C104 C103 120.9(4) . .
C105 C104 H10C 119.5 . .
C103 C104 H10C 119.5 . .
C104 C105 C106 120.8(4) . .
C104 C105 H10E 119.6 . .
C106 C105 H10E 119.6 . .
C105 C106 C107 121.4(4) . .
C105 C106 H10D 119.3 . .
C107 C106 H10D 119.3 . .
C106 C107 C102 117.8(4) . .
C106 C107 C114 118.4(4) . .
C102 C107 C114 123.8(3) . .
C109 C108 C113 117.3(4) . .
C109 C108 C103 123.1(4) . .
C113 C108 C103 119.6(4) . .
C110 C109 C108 121.2(4) . .
C110 C109 H10B 119.4 . .
C108 C109 H10B 119.4 . .
C109 C110 C111 120.9(4) . .
C109 C110 H11E 119.6 . .
C111 C110 H11E 119.6 . .
C112 C111 C110 117.5(4) . .
C112 C111 C120 121.3(4) . .
C110 C111 C120 121.2(4) . .
C113 C112 C111 122.2(4) . .
C113 C112 H11F 118.9 . .
C111 C112 H11F 118.9 . .
C112 C113 C108 121.0(4) . .
C112 C113 H11D 119.5 . .
C108 C113 H11D 119.5 . .
C119 C114 C115 116.9(4) . .
C119 C114 C107 122.8(3) . .
C115 C114 C107 120.2(4) . .
C116 C115 C114 119.3(4) . .
C116 C115 H11C 120.3 . .
C114 C115 H11C 120.3 . .
C117 C116 C115 123.7(4) . .
C117 C116 H11G 118.2 . .
C115 C116 H11G 118.2 . .
C116 C117 C118 116.8(4) . .
C116 C117 C121 122.8(4) . .
C118 C117 C121 120.4(5) . .
C117 C118 C119 121.6(4) . .
C117 C118 H11A 119.2 . .
C119 C118 H11A 119.2 . .
C114 C119 C118 121.6(4) . .
C114 C119 H11B 119.2 . .
C118 C119 H11B 119.2 . .
C111 C120 H12A 109.5 . .
C111 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C111 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C117 C121 H12D 109.5 . .
C117 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C117 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
O4 C201 O3 120.9(3) . .
O4 C201 C202 120.7(3) . .
O3 C201 C202 118.4(3) . .
O4 C201 Fe1 65.52(18) . .
O3 C201 Fe1 55.47(16) . .
C202 C201 Fe1 172.5(2) . .
C203 C202 C207 120.7(3) . .
C203 C202 C201 120.0(3) . .
C207 C202 C201 119.3(3) . .
C204 C203 C202 118.8(3) . .
C204 C203 C208 119.4(3) . .
C202 C203 C208 121.8(3) . .
C205 C204 C203 120.9(4) . .
C205 C204 H20B 119.6 . .
C203 C204 H20B 119.6 . .
C204 C205 C206 120.3(3) . .
C204 C205 H20A 119.8 . .
C206 C205 H20A 119.8 . .
C205 C206 C207 120.6(3) . .
C205 C206 H20D 119.7 . .
C207 C206 H20D 119.7 . .
C206 C207 C202 118.7(3) . .
C206 C207 C214 119.1(3) . .
C202 C207 C214 122.2(3) . .
C209 C208 C213 118.3(4) . .
C209 C208 C203 121.9(4) . .
C213 C208 C203 119.8(4) . .
C208 C209 C210 121.5(4) . .
C208 C209 H20C 119.3 . .
C210 C209 H20C 119.3 . .
C211 C210 C209 119.9(4) . .
C211 C210 H21D 120.0 . .
C209 C210 H21D 120.0 . .
C210 C211 C212 119.6(4) . .
C210 C211 H21G 120.2 . .
C212 C211 H21G 120.2 . .
C211 C212 C213 120.4(5) . .
C211 C212 H21F 119.8 . .
C213 C212 H21F 119.8 . .
C208 C213 C212 120.2(5) . .
C208 C213 H21E 119.9 . .
C212 C213 H21E 119.9 . .
C215 C214 C219 118.9(3) . .
C215 C214 C207 119.9(3) . .
C219 C214 C207 121.1(3) . .
C216 C215 C214 121.0(4) . .
C216 C215 H21C 119.5 . .
C214 C215 H21C 119.5 . .
C215 C216 C217 118.8(4) . .
C215 C216 C220 120.3(4) . .
C217 C216 C220 120.8(4) . .
C218 C217 C216 121.6(4) . .
C218 C217 H21B 119.2 . .
C216 C217 H21B 119.2 . .
C217 C218 C219 118.4(4) . .
C217 C218 C221 121.5(4) . .
C219 C218 C221 120.1(4) . .
C218 C219 C214 121.2(3) . .
C218 C219 H21A 119.4 . .
C214 C219 H21A 119.4 . .
C216 C220 H22A 109.5 . .
C216 C220 H22B 109.5 . .
H22A C220 H22B 109.5 . .
C216 C220 H22C 109.5 . .
H22A C220 H22C 109.5 . .
H22B C220 H22C 109.5 . .
C218 C221 H22D 109.5 . .
C218 C221 H22E 109.5 . .
H22D C221 H22E 109.5 . .
C218 C221 H22F 109.5 . .
H22D C221 H22F 109.5 . .
H22E C221 H22F 109.5 . .
Cl1A C1SA Cl2A 113.5(8) . .
Cl1A C1SA H1S1 108.9 . .
Cl2A C1SA H1S1 108.9 . .
Cl1A C1SA H1S2 108.9 . .
Cl2A C1SA H1S2 108.9 . .
H1S1 C1SA H1S2 107.7 . .
Cl2B C1SB Cl1B 101.1(17) . .
Cl2B C1SB H1S3 111.5 . .
Cl1B C1SB H1S3 111.5 . .
Cl2B C1SB H1S4 111.5 . .
Cl1B C1SB H1S4 111.5 . .
H1S3 C1SB H1S4 109.4 . .
Cl3B C2SB Cl4B 107.7(10) . .
Cl3B C2SB H2S1 110.2 . .
Cl4B C2SB H2S1 110.2 . .
Cl3B C2SB H2S2 110.2 . .
Cl4B C2SB H2S2 110.2 . .
H2S1 C2SB H2S2 108.5 . .
Cl3A C2SA Cl4A 114.2(15) . .
Cl3A C2SA H2S3 108.7 . .
Cl4A C2SA H2S3 108.7 . .
Cl3A C2SA H2S4 108.7 . .
Cl4A C2SA H2S4 108.7 . .
H2S3 C2SA H2S4 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.975(2) 3_585
Fe1 O1 1.979(2) .
Fe1 O3 2.051(2) .
Fe1 O5 2.090(3) .
Fe1 O4 2.271(2) .
Fe1 C201 2.484(3) .
O1 C101 1.253(4) .
O2 C101 1.254(4) .
O2 Fe1 1.975(2) 3_585
O3 C201 1.272(4) .
O4 C201 1.248(4) .
O5 C1A 1.408(10) .
O5 C1B 1.415(10) .
O5 C4 1.437(5) .
C4 C3 1.489(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C3 C2 1.489(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C2 C1A 1.502(11) .
C2 C1B 1.646(12) .
C2 H2A1 0.9900 .
C2 H2A2 0.9900 .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C101 C102 1.509(5) .
C102 C103 1.395(6) .
C102 C107 1.418(5) .
C103 C104 1.420(6) .
C103 C108 1.479(6) .
C104 C105 1.365(7) .
C104 H10C 0.9500 .
C105 C106 1.368(7) .
C105 H10E 0.9500 .
C106 C107 1.395(6) .
C106 H10D 0.9500 .
C107 C114 1.480(6) .
C108 C109 1.393(6) .
C108 C113 1.398(6) .
C109 C110 1.381(6) .
C109 H10B 0.9500 .
C110 C111 1.392(6) .
C110 H11E 0.9500 .
C111 C112 1.383(6) .
C111 C120 1.478(7) .
C112 C113 1.360(7) .
C112 H11F 0.9500 .
C113 H11D 0.9500 .
C114 C119 1.376(6) .
C114 C115 1.408(6) .
C115 C116 1.404(7) .
C115 H11C 0.9500 .
C116 C117 1.353(7) .
C116 H11G 0.9500 .
C117 C118 1.373(6) .
C117 C121 1.519(7) .
C118 C119 1.404(6) .
C118 H11A 0.9500 .
C119 H11B 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 1.505(5) .
C202 C203 1.400(5) .
C202 C207 1.402(5) .
C203 C204 1.397(5) .
C203 C208 1.493(5) .
C204 C205 1.371(6) .
C204 H20B 0.9500 .
C205 C206 1.385(5) .
C205 H20A 0.9500 .
C206 C207 1.398(5) .
C206 H20D 0.9500 .
C207 C214 1.488(5) .
C208 C209 1.374(6) .
C208 C213 1.388(6) .
C209 C210 1.392(5) .
C209 H20C 0.9500 .
C210 C211 1.367(7) .
C210 H21D 0.9500 .
C211 C212 1.376(8) .
C211 H21G 0.9500 .
C212 C213 1.396(7) .
C212 H21F 0.9500 .
C213 H21E 0.9500 .
C214 C215 1.385(5) .
C214 C219 1.396(5) .
C215 C216 1.384(5) .
C215 H21C 0.9500 .
C216 C217 1.393(6) .
C216 C220 1.499(6) .
C217 C218 1.385(6) .
C217 H21B 0.9500 .
C218 C219 1.388(5) .
C218 C221 1.498(6) .
C219 H21A 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 .
C1SA Cl1A 1.687(13) .
C1SA Cl2A 1.724(12) .
C1SA H1S1 0.9900 .
C1SA H1S2 0.9900 .
C1SB Cl2B 1.738(19) .
C1SB Cl1B 1.754(19) .
C1SB H1S3 0.9900 .
C1SB H1S4 0.9900 .
C2SB Cl3B 1.670(13) .
C2SB Cl4B 1.756(14) .
C2SB H2S1 0.9900 .
C2SB H2S2 0.9900 .
C2SA Cl3A 1.749(19) .
C2SA Cl4A 1.778(19) .
C2SA H2S3 0.9900 .
C2SA H2S4 0.9900 .
