#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317995.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_4317995
loop_
_publ_author_name
'Dongwhan Lee'
'Stephen J. Lippard'
_publ_section_title
;
 Modeling Dioxygen-Activating Centers in Non-Heme Diiron Enzymes:
 Carboxylate Shifts in Diiron(II) Complexes Supported by Sterically
 Hindered Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2704
_journal_page_last               2719
_journal_paper_doi               10.1021/ic020186y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C87 H56 Cl6 F8 Fe2 N4 O8'
_chemical_formula_weight         1761.76
_chemical_name_common            '[Fe2(m-O2CArF)4(1-MeIm)2]'
_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                93.6210(10)
_cell_angle_beta                 92.9080(10)
_cell_angle_gamma                99.5840(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7618(4)
_cell_length_b                   16.2466(4)
_cell_length_c                   16.9722(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3997.84(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25107
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.757630
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         17572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.313
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+2.8774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                11001
_reflns_number_total             17572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020186y_07.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317995
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.51507(3) -0.25275(3) 1.25052(3) 0.02869(14) Uani 1 1 d . . .
Fe2 Fe 1.31911(3) -0.28639(3) 1.23796(3) 0.02785(14) Uani 1 1 d . . .
F1D F 1.8022(2) -0.4092(3) 1.1531(2) 0.0908(11) Uani 1 1 d . . .
F1A F 1.8279(2) -0.3555(3) 1.4634(2) 0.0911(11) Uani 1 1 d . . .
F1C F 1.7833(3) 0.0177(3) 1.3814(3) 0.1090(14) Uani 1 1 d . . .
F1B F 1.0532(3) -0.1870(3) 1.4103(3) 0.1255(17) Uani 1 1 d . . .
F21B F 1.7640(3) -0.0578(3) 1.0223(3) 0.1172(16) Uani 1 1 d . . .
F21C F 1.0700(2) -0.5320(2) 1.4123(2) 0.0890(11) Uani 1 1 d . . .
F21D F 1.0231(3) -0.1894(4) 1.0394(3) 0.1315(19) Uani 1 1 d . . .
F21A F 1.0823(3) -0.5208(3) 1.0258(3) 0.1098(15) Uani 1 1 d . . .
O1A O 1.50938(18) -0.38657(16) 1.25070(15) 0.0351(6) Uani 1 1 d . . .
O1D O 1.48402(17) -0.26295(16) 1.13168(15) 0.0329(6) Uani 1 1 d . . .
O1C O 1.48674(17) -0.25172(16) 1.36688(15) 0.0331(6) Uani 1 1 d . . .
O1B O 1.34053(17) -0.16675(15) 1.20689(15) 0.0329(6) Uani 1 1 d . . .
O2D O 1.33647(18) -0.32579(16) 1.11707(15) 0.0342(6) Uani 1 1 d . . .
O2A O 1.36002(17) -0.39222(16) 1.27232(15) 0.0334(6) Uani 1 1 d . . .
O2C O 1.33685(17) -0.24107(16) 1.36085(15) 0.0338(6) Uani 1 1 d . . .
O2B O 1.48768(18) -0.12326(16) 1.25019(15) 0.0341(6) Uani 1 1 d . . .
N1Q N 1.1777(2) -0.3218(2) 1.2320(2) 0.0403(8) Uani 1 1 d . . .
N1P N 1.6561(2) -0.2135(2) 1.2560(2) 0.0392(8) Uani 1 1 d . . .
N2Q N 1.0359(2) -0.3596(3) 1.2659(3) 0.0589(11) Uani 1 1 d . . .
N2P N 1.7904(3) -0.1359(3) 1.2460(3) 0.0729(14) Uani 1 1 d . . .
C1P C 1.7245(3) -0.2579(3) 1.2761(3) 0.0602(13) Uani 1 1 d . . .
H1PA H 1.7150 -0.3126 1.2910 0.072 Uiso 1 1 calc R . .
C1Q C 1.1216(3) -0.3434(3) 1.1655(3) 0.0551(12) Uani 1 1 d . . .
H1QA H 1.1404 -0.3422 1.1141 0.066 Uiso 1 1 calc R . .
C2Q C 1.0336(3) -0.3672(4) 1.1856(3) 0.0620(14) Uani 1 1 d . . .
H2QA H 0.9821 -0.3851 1.1512 0.074 Uiso 1 1 calc R . .
C2D C 1.7288(3) -0.3888(4) 1.1097(3) 0.0602(13) Uani 1 1 d . . .
C2B C 1.1182(4) -0.1388(4) 1.3715(5) 0.083(2) Uani 1 1 d . . .
C2A C 1.7449(4) -0.3988(4) 1.4329(3) 0.0614(13) Uani 1 1 d . . .
C2C C 1.7125(4) -0.0286(4) 1.4164(4) 0.0688(15) Uani 1 1 d . . .
C2P C 1.8070(4) -0.2101(4) 1.2710(4) 0.0806(19) Uani 1 1 d . . .
H2PA H 1.8642 -0.2248 1.2823 0.097 Uiso 1 1 calc R . .
C3P C 1.6996(3) -0.1405(3) 1.2386(3) 0.0532(12) Uani 1 1 d . . .
H3PA H 1.6705 -0.0971 1.2230 0.064 Uiso 1 1 calc R . .
C3Q C 1.1252(3) -0.3316(3) 1.2917(3) 0.0521(11) Uani 1 1 d . . .
H3QA H 1.1460 -0.3209 1.3446 0.063 Uiso 1 1 calc R . .
C3A C 1.7435(4) -0.4707(4) 1.3869(3) 0.0622(14) Uani 1 1 d . . .
H3AA H 1.7979 -0.4900 1.3765 0.075 Uiso 1 1 calc R . .
C3D C 1.7452(3) -0.3263(3) 1.0598(4) 0.0624(14) Uani 1 1 d . . .
H3DA H 1.8044 -0.2972 1.0556 0.075 Uiso 1 1 calc R . .
C3C C 1.7314(4) -0.0814(5) 1.4714(4) 0.0843(19) Uani 1 1 d . . .
H3CA H 1.7917 -0.0870 1.4854 0.101 Uiso 1 1 calc R . .
C3B C 1.0961(4) -0.1229(5) 1.2949(6) 0.103(3) Uani 1 1 d . . .
H3BA H 1.0383 -0.1447 1.2708 0.124 Uiso 1 1 calc R . .
C4D C 1.6703(3) -0.3070(3) 1.0152(3) 0.0501(11) Uani 1 1 d . . .
H4DA H 1.6797 -0.2647 0.9806 0.060 Uiso 1 1 calc R . .
C4A C 1.6592(3) -0.5144(3) 1.3559(3) 0.0505(11) Uani 1 1 d . . .
H4AA H 1.6577 -0.5632 1.3236 0.061 Uiso 1 1 calc R . .
C4B C 1.1614(4) -0.0739(5) 1.2541(4) 0.086(2) Uani 1 1 d . . .
H4BA H 1.1455 -0.0598 1.2036 0.104 Uiso 1 1 calc R . .
C4Q C 0.9590(4) -0.3830(5) 1.3153(4) 0.088(2) Uani 1 1 d . . .
H4QA H 0.9036 -0.4009 1.2822 0.133 Uiso 1 1 calc R . .
H4QB H 0.9519 -0.3356 1.3497 0.133 Uiso 1 1 calc R . .
H4QC H 0.9709 -0.4279 1.3463 0.133 Uiso 1 1 calc R . .
C4P C 1.8606(5) -0.0634(5) 1.2299(6) 0.119(3) Uani 1 1 d . . .
H4PA H 1.8305 -0.0190 1.2129 0.178 Uiso 1 1 calc R . .
H4PB H 1.8981 -0.0799 1.1892 0.178 Uiso 1 1 calc R . .
H4PC H 1.8986 -0.0443 1.2773 0.178 Uiso 1 1 calc R . .
C4C C 1.6586(4) -0.1265(4) 1.5057(3) 0.0651(14) Uani 1 1 d . . .
H4CA H 1.6706 -0.1626 1.5439 0.078 Uiso 1 1 calc R . .
C5A C 1.5769(3) -0.4873(3) 1.3716(2) 0.0394(9) Uani 1 1 d . . .
C5D C 1.5820(3) -0.3506(2) 1.0219(2) 0.0373(9) Uani 1 1 d . . .
C5B C 1.2492(3) -0.0457(3) 1.2867(3) 0.0436(10) Uani 1 1 d . . .
C5C C 1.5684(3) -0.1202(3) 1.4857(2) 0.0412(9) Uani 1 1 d . . .
C6C C 1.5529(4) -0.0657(3) 1.4291(3) 0.0518(11) Uani 1 1 d . . .
H6CA H 1.4928 -0.0602 1.4142 0.062 Uiso 1 1 calc R . .
C6D C 1.5699(3) -0.4154(3) 1.0728(3) 0.0433(10) Uani 1 1 d . . .
H6DA H 1.5114 -0.4460 1.0768 0.052 Uiso 1 1 calc R . .
C6B C 1.2688(4) -0.0659(3) 1.3620(3) 0.0562(12) Uani 1 1 d . . .
H6BA H 1.3278 -0.0481 1.3852 0.067 Uiso 1 1 calc R . .
C6A C 1.5818(3) -0.4139(3) 1.4191(3) 0.0523(11) Uani 1 1 d . . .
H6AA H 1.5278 -0.3943 1.4304 0.063 Uiso 1 1 calc R . .
C7C C 1.6250(4) -0.0192(3) 1.3945(3) 0.0640(14) Uani 1 1 d . . .
H7CA H 1.6142 0.0179 1.3569 0.077 Uiso 1 1 calc R . .
C7D C 1.6437(3) -0.4348(3) 1.1174(3) 0.0548(12) Uani 1 1 d . . .
H7DA H 1.6357 -0.4777 1.1515 0.066 Uiso 1 1 calc R . .
C7B C 1.2027(5) -0.1125(4) 1.4053(4) 0.0742(17) Uani 1 1 d . . .
H7BA H 1.2174 -0.1250 1.4567 0.089 Uiso 1 1 calc R . .
C7A C 1.6660(4) -0.3690(4) 1.4503(3) 0.0659(14) Uani 1 1 d . . .
H7AA H 1.6687 -0.3199 1.4822 0.079 Uiso 1 1 calc R . .
C8A C 1.4882(3) -0.5405(3) 1.3415(2) 0.0385(9) Uani 1 1 d . . .
C8D C 1.5027(3) -0.3319(2) 0.9711(2) 0.0356(8) Uani 1 1 d . . .
C8C C 1.4905(3) -0.1682(2) 1.5267(2) 0.0380(9) Uani 1 1 d . . .
C8B C 1.3188(3) 0.0070(2) 1.2418(2) 0.0375(9) Uani 1 1 d . . .
C9D C 1.5087(3) -0.3405(3) 0.8891(2) 0.0445(10) Uani 1 1 d . . .
H9DA H 1.5619 -0.3545 0.8687 0.053 Uiso 1 1 calc R . .
C9A C 1.4709(3) -0.6218(3) 1.3663(3) 0.0464(10) Uani 1 1 d . . .
H9AA H 1.5137 -0.6389 1.4011 0.056 Uiso 1 1 calc R . .
C9C C 1.4921(3) -0.1531(3) 1.6089(2) 0.0477(11) Uani 1 1 d . . .
H9CA H 1.5410 -0.1166 1.6353 0.057 Uiso 1 1 calc R . .
C9B C 1.3063(3) 0.0888(3) 1.2295(3) 0.0473(10) Uani 1 1 d . . .
H9BA H 1.2552 0.1080 1.2489 0.057 Uiso 1 1 calc R . .
C10A C 1.3919(3) -0.6776(3) 1.3404(3) 0.0502(11) Uani 1 1 d . . .
H10A H 1.3819 -0.7313 1.3578 0.060 Uiso 1 1 calc R . .
C10C C 1.4210(4) -0.1924(3) 1.6517(2) 0.0507(11) Uani 1 1 d . . .
H10B H 1.4218 -0.1809 1.7061 0.061 Uiso 1 1 calc R . .
C10D C 1.4372(4) -0.3287(3) 0.8380(3) 0.0485(11) Uani 1 1 d . . .
H10C H 1.4425 -0.3346 0.7837 0.058 Uiso 1 1 calc R . .
C10B C 1.3679(3) 0.1419(3) 1.1894(3) 0.0502(11) Uani 1 1 d . . .
H10D H 1.3587 0.1963 1.1823 0.060 Uiso 1 1 calc R . .
C11D C 1.3575(3) -0.3080(3) 0.8672(2) 0.0465(10) Uani 1 1 d . . .
H11A H 1.3094 -0.3009 0.8322 0.056 Uiso 1 1 calc R . .
C11B C 1.4432(3) 0.1130(3) 1.1600(3) 0.0433(10) Uani 1 1 d . . .
H11B H 1.4841 0.1483 1.1321 0.052 Uiso 1 1 calc R . .
C11A C 1.3284(3) -0.6527(3) 1.2886(3) 0.0448(10) Uani 1 1 d . . .
H11C H 1.2758 -0.6903 1.2707 0.054 Uiso 1 1 calc R . .
C11C C 1.3501(3) -0.2482(3) 1.6133(2) 0.0463(10) Uani 1 1 d . . .
H11D H 1.3032 -0.2744 1.6422 0.056 Uiso 1 1 calc R . .
C12C C 1.3469(3) -0.2664(3) 1.5310(2) 0.0372(9) Uani 1 1 d . . .
C12B C 1.4595(3) 0.0320(2) 1.1711(2) 0.0348(8) Uani 1 1 d . . .
C12A C 1.3420(3) -0.5717(2) 1.2627(2) 0.0358(8) Uani 1 1 d . . .
C12D C 1.3483(3) -0.2978(2) 0.9486(2) 0.0391(9) Uani 1 1 d . . .
C13C C 1.4170(3) -0.2246(2) 1.4869(2) 0.0335(8) Uani 1 1 d . . .
C13A C 1.4218(3) -0.5143(2) 1.2903(2) 0.0333(8) Uani 1 1 d . . .
C13D C 1.4213(3) -0.3099(2) 1.0020(2) 0.0331(8) Uani 1 1 d . . .
C13B C 1.3967(3) -0.0220(2) 1.2127(2) 0.0317(8) Uani 1 1 d . . .
C14B C 1.4102(2) -0.1112(2) 1.2248(2) 0.0285(7) Uani 1 1 d . . .
C14D C 1.4127(3) -0.2990(2) 1.0905(2) 0.0293(8) Uani 1 1 d . . .
C14A C 1.4329(3) -0.4243(2) 1.2685(2) 0.0305(8) Uani 1 1 d . . .
C14C C 1.4126(3) -0.2404(2) 1.3979(2) 0.0315(8) Uani 1 1 d . . .
C15A C 1.2731(3) -0.5532(2) 1.2018(3) 0.0392(9) Uani 1 1 d . . .
C15C C 1.2725(3) -0.3344(3) 1.4959(2) 0.0401(9) Uani 1 1 d . . .
C15D C 1.2622(3) -0.2706(3) 0.9748(2) 0.0452(10) Uani 1 1 d . . .
C15B C 1.5409(3) 0.0062(2) 1.1338(2) 0.0375(9) Uani 1 1 d . . .
C16C C 1.1811(3) -0.3363(3) 1.5150(3) 0.0536(12) Uani 1 1 d . . .
H16A H 1.1661 -0.2924 1.5468 0.064 Uiso 1 1 calc R . .
C16B C 1.6259(3) 0.0583(3) 1.1422(3) 0.0552(12) Uani 1 1 d . . .
H16B H 1.6326 0.1079 1.1740 0.066 Uiso 1 1 calc R . .
C16A C 1.1789(3) -0.5737(3) 1.2123(3) 0.0540(12) Uani 1 1 d . . .
H16C H 1.1590 -0.5955 1.2591 0.065 Uiso 1 1 calc R . .
C16D C 1.1752(4) -0.3171(4) 0.9509(3) 0.0697(16) Uani 1 1 d . . .
H16D H 1.1713 -0.3674 0.9205 0.084 Uiso 1 1 calc R . .
C17C C 1.1126(4) -0.4021(4) 1.4876(3) 0.0639(14) Uani 1 1 d . . .
H17A H 1.0518 -0.4030 1.5001 0.077 Uiso 1 1 calc R . .
C17B C 1.7018(4) 0.0379(4) 1.1040(4) 0.0732(17) Uani 1 1 d . . .
H17B H 1.7583 0.0736 1.1089 0.088 Uiso 1 1 calc R . .
C17A C 1.1150(4) -0.5617(4) 1.1535(4) 0.0730(17) Uani 1 1 d . . .
H17C H 1.0523 -0.5739 1.1606 0.088 Uiso 1 1 calc R . .
C17D C 1.0949(4) -0.2897(6) 0.9716(4) 0.089(2) Uani 1 1 d . . .
H17D H 1.0376 -0.3208 0.9553 0.107 Uiso 1 1 calc R . .
C18B C 1.6897(4) -0.0371(4) 1.0589(4) 0.0748(18) Uani 1 1 d . . .
C18C C 1.1378(4) -0.4671(4) 1.4404(3) 0.0610(14) Uani 1 1 d . . .
C18A C 1.1462(4) -0.5313(3) 1.0840(4) 0.0701(16) Uani 1 1 d . . .
C18D C 1.1022(4) -0.2156(6) 1.0166(4) 0.089(2) Uani 1 1 d . . .
C19C C 1.2257(3) -0.4680(3) 1.4208(3) 0.0524(12) Uani 1 1 d . . .
H19A H 1.2402 -0.5121 1.3890 0.063 Uiso 1 1 calc R . .
C19A C 1.2372(3) -0.5099(3) 1.0717(3) 0.0523(12) Uani 1 1 d . . .
H19B H 1.2563 -0.4885 1.0247 0.063 Uiso 1 1 calc R . .
C19B C 1.6072(4) -0.0904(3) 1.0488(3) 0.0642(14) Uani 1 1 d . . .
H19C H 1.6013 -0.1404 1.0176 0.077 Uiso 1 1 calc R . .
C19D C 1.1845(5) -0.1683(4) 1.0411(4) 0.0752(17) Uani 1 1 d . . .
H19D H 1.1872 -0.1181 1.0713 0.090 Uiso 1 1 calc R . .
C20C C 1.2935(3) -0.4015(3) 1.4492(2) 0.0422(9) Uani 1 1 d . . .
H20A H 1.3541 -0.4018 1.4368 0.051 Uiso 1 1 calc R . .
C20A C 1.2998(3) -0.5209(2) 1.1308(2) 0.0410(9) Uani 1 1 d . . .
H20B H 1.3622 -0.5063 1.1233 0.049 Uiso 1 1 calc R . .
C20D C 1.2646(4) -0.1959(3) 1.0204(3) 0.0544(12) Uani 1 1 d . . .
H20C H 1.3213 -0.1639 1.0374 0.065 Uiso 1 1 calc R . .
C20B C 1.5326(3) -0.0681(3) 1.0862(2) 0.0457(10) Uani 1 1 d . . .
H20D H 1.4759 -0.1034 1.0795 0.055 Uiso 1 1 calc R . .
C1T C 0.947(2) -0.740(2) 1.2740(19) 0.189(12) Uiso 0.50 1 d P A 3
Cl1T Cl 0.8839(3) -0.6347(2) 1.2669(2) 0.0801(9) Uiso 0.50 1 d P A 3
Cl2T Cl 0.8297(4) -0.8183(4) 1.2597(4) 0.1151(17) Uiso 0.50 1 d P A 3
C2T C 0.9158(9) -0.7456(8) 1.2349(8) 0.067(3) Uiso 0.50 1 d P B 4
Cl3T Cl 0.9221(6) -0.6587(5) 1.2784(5) 0.178(3) Uiso 0.50 1 d P B 4
Cl4T Cl 0.8563(4) -0.8179(4) 1.2879(4) 0.128(2) Uiso 0.50 1 d P B 4
C1S C 2.1036(4) 0.1157(4) 1.0876(4) 0.0749(16) Uani 1 1 d . . .
Cl1S Cl 2.13591(12) 0.22020(11) 1.12441(12) 0.0884(5) Uani 1 1 d . C .
Cl2S Cl 2.0039(10) 0.0620(10) 1.1182(12) 0.167(5) Uani 0.50 1 d P C 1
Cl2T Cl 2.0017(6) 0.0735(7) 1.1302(9) 0.128(4) Uani 0.50 1 d P C 2
Cl1X Cl 1.1302(4) -0.7900(4) 1.3729(4) 0.271(2) Uiso 1 1 d . . .
Cl2X Cl 1.0202(6) -0.9253(6) 1.4251(6) 0.394(5) Uiso 1 1 d . . .
C3X C 1.0549(12) -0.7959(11) 1.4347(10) 0.108(5) Uiso 0.50 1 d P D 5
C3Y C 1.0760(8) -0.9148(7) 1.3610(7) 0.067(3) Uiso 0.50 1 d P D 6
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'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
O1D Fe1 O1C 155.55(11) . . ?
O1D Fe1 N1P 101.54(12) . . ?
O1C Fe1 N1P 102.67(12) . . ?
O1D Fe1 O1A 90.80(10) . . ?
O1C Fe1 O1A 88.27(10) . . ?
N1P Fe1 O1A 100.14(12) . . ?
O1D Fe1 O2B 87.15(10) . . ?
O1C Fe1 O2B 88.48(10) . . ?
N1P Fe1 O2B 92.44(12) . . ?
O1A Fe1 O2B 167.41(10) . . ?
O2A Fe2 O1B 154.08(11) . . ?
O2A Fe2 N1Q 100.94(12) . . ?
O1B Fe2 N1Q 104.98(12) . . ?
O2A Fe2 O2D 89.31(10) . . ?
O1B Fe2 O2D 88.16(10) . . ?
N1Q Fe2 O2D 95.84(12) . . ?
O2A Fe2 O2C 86.88(10) . . ?
O1B Fe2 O2C 89.57(10) . . ?
N1Q Fe2 O2C 97.70(12) . . ?
O2D Fe2 O2C 166.40(10) . . ?
C14A O1A Fe1 112.9(2) . . ?
C14D O1D Fe1 131.5(2) . . ?
C14C O1C Fe1 128.4(2) . . ?
C14B O1B Fe2 127.5(2) . . ?
C14D O2D Fe2 116.3(2) . . ?
C14A O2A Fe2 135.9(2) . . ?
C14C O2C Fe2 119.1(2) . . ?
C14B O2B Fe1 118.9(2) . . ?
C3Q N1Q C1Q 106.4(4) . . ?
C3Q N1Q Fe2 126.8(3) . . ?
C1Q N1Q Fe2 126.7(3) . . ?
C3P N1P C1P 104.9(4) . . ?
C3P N1P Fe1 126.8(3) . . ?
C1P N1P Fe1 128.3(3) . . ?
C2Q N2Q C3Q 106.7(4) . . ?
C2Q N2Q C4Q 126.8(5) . . ?
C3Q N2Q C4Q 126.4(5) . . ?
C3P N2P C2P 107.2(4) . . ?
C3P N2P C4P 126.4(5) . . ?
C2P N2P C4P 126.4(5) . . ?
C2P C1P N1P 109.5(5) . . ?
N1Q C1Q C2Q 109.6(5) . . ?
C1Q C2Q N2Q 106.5(4) . . ?
C3D C2D C7D 123.8(5) . . ?
C3D C2D F1D 118.6(5) . . ?
C7D C2D F1D 117.6(5) . . ?
C7B C2B F1B 120.6(8) . . ?
C7B C2B C3B 121.4(6) . . ?
F1B C2B C3B 117.9(7) . . ?
C3A C2A F1A 118.6(5) . . ?
C3A C2A C7A 122.3(5) . . ?
F1A C2A C7A 119.1(5) . . ?
C7C C2C C3C 122.5(5) . . ?
C7C C2C F1C 118.0(5) . . ?
C3C C2C F1C 119.5(6) . . ?
C1P C2P N2P 106.5(5) . . ?
N1P C3P N2P 111.9(4) . . ?
N1Q C3Q N2Q 110.9(5) . . ?
C2A C3A C4A 118.5(5) . . ?
C2D C3D C4D 118.0(5) . . ?
C2C C3C C4C 117.9(6) . . ?
C2B C3B C4B 118.9(6) . . ?
C5D C4D C3D 120.7(5) . . ?
C3A C4A C5A 121.8(5) . . ?
C5B C4B C3B 121.5(7) . . ?
C3C C4C C5C 122.3(5) . . ?
C6A C5A C4A 117.6(4) . . ?
C6A C5A C8A 123.1(4) . . ?
C4A C5A C8A 119.2(4) . . ?
C4D C5D C6D 118.6(4) . . ?
C4D C5D C8D 120.2(4) . . ?
C6D C5D C8D 121.0(4) . . ?
C6B C5B C4B 117.3(5) . . ?
C6B C5B C8B 122.0(4) . . ?
C4B C5B C8B 120.7(5) . . ?
C4C C5C C6C 117.5(4) . . ?
C4C C5C C8C 120.9(4) . . ?
C6C C5C C8C 121.6(4) . . ?
C7C C6C C5C 121.1(5) . . ?
C7D C6D C5D 121.1(4) . . ?
C5B C6B C7B 122.1(5) . . ?
C5A C6A C7A 121.2(5) . . ?
C2C C7C C6C 118.7(5) . . ?
C2D C7D C6D 117.8(5) . . ?
C2B C7B C6B 118.8(6) . . ?
C2A C7A C6A 118.6(5) . . ?
C9A C8A C13A 118.7(4) . . ?
C9A C8A C5A 116.7(4) . . ?
C13A C8A C5A 124.5(4) . . ?
C9D C8D C13D 119.1(4) . . ?
C9D C8D C5D 117.3(4) . . ?
C13D C8D C5D 123.5(3) . . ?
C9C C8C C13C 119.6(4) . . ?
C9C C8C C5C 116.5(4) . . ?
C13C C8C C5C 123.8(3) . . ?
C9B C8B C13B 119.1(4) . . ?
C9B C8B C5B 118.1(4) . . ?
C13B C8B C5B 122.8(3) . . ?
C10D C9D C8D 121.1(4) . . ?
C10A C9A C8A 121.8(4) . . ?
C8C C9C C10C 120.6(4) . . ?
C10B C9B C8B 121.8(4) . . ?
C11A C10A C9A 119.4(4) . . ?
C11C C10C C9C 119.8(4) . . ?
C9D C10D C11D 120.3(4) . . ?
C11B C10B C9B 119.0(4) . . ?
C10D C11D C12D 120.9(4) . . ?
C10B C11B C12B 121.6(4) . . ?
C10A C11A C12A 121.0(4) . . ?
C10C C11C C12C 121.3(4) . . ?
C11C C12C C13C 119.1(4) . . ?
C11C C12C C15C 117.2(4) . . ?
C13C C12C C15C 123.5(3) . . ?
C11B C12B C13B 119.2(4) . . ?
C11B C12B C15B 117.0(4) . . ?
C13B C12B C15B 123.7(3) . . ?
C11A C12A C13A 119.5(4) . . ?
C11A C12A C15A 116.8(4) . . ?
C13A C12A C15A 123.5(3) . . ?
C11D C12D C13D 119.5(4) . . ?
C11D C12D C15D 117.3(4) . . ?
C13D C12D C15D 123.2(3) . . ?
C8C C13C C12C 119.5(3) . . ?
C8C C13C C14C 120.5(3) . . ?
C12C C13C C14C 120.0(3) . . ?
C8A C13A C12A 119.5(4) . . ?
C8A C13A C14A 120.6(3) . . ?
C12A C13A C14A 119.9(3) . . ?
C12D C13D C8D 119.1(3) . . ?
C12D C13D C14D 120.3(3) . . ?
C8D C13D C14D 120.7(3) . . ?
C8B C13B C12B 119.3(3) . . ?
C8B C13B C14B 119.5(3) . . ?
C12B C13B C14B 121.2(3) . . ?
O2B C14B O1B 126.2(3) . . ?
O2B C14B C13B 118.4(3) . . ?
O1B C14B C13B 115.3(3) . . ?
O2D C14D O1D 125.4(3) . . ?
O2D C14D C13D 118.0(3) . . ?
O1D C14D C13D 116.6(3) . . ?
O1A C14A O2A 125.0(3) . . ?
O1A C14A C13A 120.7(3) . . ?
O2A C14A C13A 114.3(3) . . ?
O2C C14C O1C 125.5(3) . . ?
O2C C14C C13C 117.5(3) . . ?
O1C C14C C13C 117.0(3) . . ?
C20A C15A C16A 118.0(4) . . ?
C20A C15A C12A 121.5(4) . . ?
C16A C15A C12A 120.3(4) . . ?
C20C C15C C16C 118.3(4) . . ?
C20C C15C C12C 120.7(4) . . ?
C16C C15C C12C 120.7(4) . . ?
C20D C15D C16D 117.3(5) . . ?
C20D C15D C12D 121.4(4) . . ?
C16D C15D C12D 121.2(5) . . ?
C16B C15B C20B 118.2(4) . . ?
C16B C15B C12B 120.5(4) . . ?
C20B C15B C12B 121.2(4) . . ?
C17C C16C C15C 121.3(5) . . ?
C15B C16B C17B 121.6(5) . . ?
C17A C16A C15A 120.2(5) . . ?
C17D C16D C15D 121.4(6) . . ?
C16C C17C C18C 117.7(5) . . ?
C18B C17B C16B 117.5(5) . . ?
C18A C17A C16A 118.7(5) . . ?
C18D C17D C16D 118.4(6) . . ?
F21B C18B C19B 119.3(6) . . ?
F21B C18B C17B 117.7(6) . . ?
C19B C18B C17B 123.0(5) . . ?
C19C C18C F21C 119.2(5) . . ?
C19C C18C C17C 122.9(5) . . ?
F21C C18C C17C 117.9(5) . . ?
C19A C18A F21A 119.1(6) . . ?
C19A C18A C17A 122.9(5) . . ?
F21A C18A C17A 118.0(5) . . ?
C19D C18D F21D 118.8(8) . . ?
C19D C18D C17D 122.5(6) . . ?
F21D C18D C17D 118.7(7) . . ?
C18C C19C C20C 118.5(5) . . ?
C18A C19A C20A 118.0(5) . . ?
C18B C19B C20B 118.4(5) . . ?
C18D C19D C20D 119.0(6) . . ?
C19C C20C C15C 121.3(4) . . ?
C19A C20A C15A 122.2(4) . . ?
C19D C20D C15D 121.5(5) . . ?
C19B C20B C15B 121.3(5) . . ?
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 O1D 2.036(2) . ?
Fe1 O1C 2.039(3) . ?
Fe1 N1P 2.068(3) . ?
Fe1 O1A 2.162(3) . ?
Fe1 O2B 2.208(3) . ?
Fe2 O2A 2.024(3) . ?
Fe2 O1B 2.024(3) . ?
Fe2 N1Q 2.066(3) . ?
Fe2 O2D 2.151(3) . ?
Fe2 O2C 2.156(3) . ?
F1D C2D 1.378(6) . ?
F1A C2A 1.366(6) . ?
F1C C2C 1.367(6) . ?
F1B C2B 1.358(7) . ?
F21B C18B 1.365(6) . ?
F21C C18C 1.369(6) . ?
F21D C18D 1.372(7) . ?
F21A C18A 1.370(6) . ?
O1A C14A 1.252(4) . ?
O1D C14D 1.268(4) . ?
O1C C14C 1.273(4) . ?
O1B C14B 1.260(4) . ?
O2D C14D 1.254(4) . ?
O2A C14A 1.275(4) . ?
O2C C14C 1.253(4) . ?
O2B C14B 1.252(4) . ?
N1Q C3Q 1.308(6) . ?
N1Q C1Q 1.357(6) . ?
N1P C3P 1.309(5) . ?
N1P C1P 1.378(6) . ?
N2Q C2Q 1.360(7) . ?
N2Q C3Q 1.361(6) . ?
N2Q C4Q 1.458(7) . ?
N2P C3P 1.329(6) . ?
N2P C2P 1.358(7) . ?
N2P C4P 1.483(7) . ?
C1P C2P 1.340(7) . ?
C1Q C2Q 1.358(7) . ?
C2D C3D 1.362(8) . ?
C2D C7D 1.368(7) . ?
C2B C7B 1.337(10) . ?
C2B C3B 1.375(11) . ?
C2A C3A 1.359(8) . ?
C2A C7A 1.372(8) . ?
C2C C7C 1.362(8) . ?
C2C C3C 1.355(8) . ?
C3A C4A 1.387(7) . ?
C3D C4D 1.397(7) . ?
C3C C4C 1.374(8) . ?
C3B C4B 1.388(9) . ?
C4D C5D 1.391(6) . ?
C4A C5A 1.392(6) . ?
C4B C5B 1.375(7) . ?
C4C C5C 1.380(7) . ?
C5A C6A 1.386(6) . ?
C5A C8A 1.490(6) . ?
C5D C6D 1.397(6) . ?
C5D C8D 1.501(6) . ?
C5B C6B 1.369(7) . ?
C5B C8B 1.497(6) . ?
C5C C6C 1.383(6) . ?
C5C C8C 1.505(6) . ?
C6C C7C 1.380(7) . ?
C6D C7D 1.387(6) . ?
C6B C7B 1.401(7) . ?
C6A C7A 1.394(7) . ?
C8A C9A 1.398(6) . ?
C8A C13A 1.412(5) . ?
C8D C9D 1.400(6) . ?
C8D C13D 1.424(6) . ?
C8C C9C 1.400(6) . ?
C8C C13C 1.411(6) . ?
C8B C9B 1.397(6) . ?
C8B C13B 1.413(5) . ?
C9D C10D 1.378(7) . ?
C9A C10A 1.386(7) . ?
C9C C10C 1.396(7) . ?
C9B C10B 1.382(7) . ?
C10A C11A 1.379(7) . ?
C10C C11C 1.372(7) . ?
C10D C11D 1.382(7) . ?
C10B C11B 1.380(6) . ?
C11D C12D 1.396(6) . ?
C11B C12B 1.400(5) . ?
C11A C12A 1.400(5) . ?
C11C C12C 1.406(6) . ?
C12C C13C 1.414(5) . ?
C12C C15C 1.492(6) . ?
C12B C13B 1.414(5) . ?
C12B C15B 1.494(6) . ?
C12A C13A 1.415(6) . ?
C12A C15A 1.493(6) . ?
C12D C13D 1.421(6) . ?
C12D C15D 1.493(6) . ?
C13C C14C 1.514(5) . ?
C13A C14A 1.515(5) . ?
C13D C14D 1.516(5) . ?
C13B C14B 1.521(5) . ?
C15A C20A 1.393(6) . ?
C15A C16A 1.399(6) . ?
C15C C20C 1.394(6) . ?
C15C C16C 1.400(6) . ?
C15D C20D 1.391(7) . ?
C15D C16D 1.404(7) . ?
C15B C16B 1.388(6) . ?
C15B C20B 1.393(6) . ?
C16C C17C 1.383(7) . ?
C16B C17B 1.397(7) . ?
C16A C17A 1.384(8) . ?
C16D C17D 1.388(9) . ?
C17C C18C 1.397(8) . ?
C17B C18B 1.379(9) . ?
C17A C18A 1.378(9) . ?
C17D C18D 1.369(10) . ?
C18B C19B 1.369(9) . ?
C18C C19C 1.359(7) . ?
C18A C19A 1.360(8) . ?
C18D C19D 1.356(10) . ?
C19C C20C 1.387(6) . ?
C19A C20A 1.369(6) . ?
C19B C20B 1.387(7) . ?
C19D C20D 1.386(7) . ?
