#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339327.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_4339327
loop_
_publ_author_name
'Reisner, Erwin'
'Telser, Joshua'
'Lippard, Stephen J.'
_publ_section_title
;
 A planar carboxylate-rich tetraironII complex and its conversion to
 linear triironII and paddlewheel diironII complexes.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10754
_journal_page_last               10770
_journal_paper_doi               10.1021/ic701663j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C86 H66 Fe3 N4 O12, C H2 Cl2'
_chemical_formula_sum            'C87 H68 Cl2 Fe3 N4 O12'
_chemical_formula_weight         1599.90
_chemical_name_common            '[Fe3(O2Cbiph)6(MeCN)4]CH2Cl2'
_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                92.783(3)
_cell_angle_beta                 102.073(3)
_cell_angle_gamma                117.536(3)
_cell_formula_units_Z            2
_cell_length_a                   13.496(2)
_cell_length_b                   13.766(3)
_cell_length_c                   23.334(4)
_cell_measurement_reflns_used    3311
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.17
_cell_volume                     3705.9(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51894
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         13049
_refine_ls_number_restraints     947
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+2.8787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                9817
_reflns_number_total             13049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701663j-file003.cif
_cod_data_source_block           6b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3705.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339327
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 0.05105(5) 0.76342(4) -0.04579(3) 0.01129(14) Uani 1 1 d U
Fe2 Fe 0.0000 0.5000 0.0000 0.00991(18) Uani 1 2 d SU
Fe3 Fe -0.16823(5) 0.74480(5) -0.45240(3) 0.01342(14) Uani 1 1 d U
Fe4 Fe 0.0000 1.0000 -0.5000 0.01142(19) Uani 1 2 d SU
N1 N 0.0938(3) 0.9340(3) -0.02877(15) 0.0170(8) Uani 1 1 d U
N2 N 0.1019(3) 0.8060(3) -0.12887(16) 0.0198(8) Uani 1 1 d U
N3 N -0.2960(3) 0.5779(3) -0.46965(16) 0.0217(8) Uani 1 1 d U
N4 N -0.1882(3) 0.7505(3) -0.35798(17) 0.0211(8) Uani 1 1 d U
O1 O -0.0335(2) 0.5797(2) -0.07349(12) 0.0140(6) Uani 1 1 d U
O2 O -0.1196(2) 0.6754(2) -0.10601(12) 0.0149(6) Uani 1 1 d U
O3 O 0.1772(2) 0.6275(2) 0.02948(12) 0.0172(6) Uani 1 1 d U
O4 O 0.2062(2) 0.7851(2) -0.00642(12) 0.0164(6) Uani 1 1 d U
O5 O -0.0533(2) 0.5800(2) 0.05665(12) 0.0161(6) Uani 1 1 d U
O6 O -0.0220(2) 0.7408(2) 0.02517(12) 0.0144(6) Uani 1 1 d U
O7 O -0.0070(2) 0.9083(2) -0.42750(12) 0.0140(6) Uani 1 1 d U
O8 O -0.0100(2) 0.7544(2) -0.40544(12) 0.0163(6) Uani 1 1 d U
O9 O -0.0447(2) 0.8675(2) -0.56226(13) 0.0225(7) Uani 1 1 d U
O10 O -0.1437(2) 0.7028(2) -0.53458(12) 0.0182(6) Uani 1 1 d U
O11 O -0.1802(2) 0.9637(2) -0.51326(12) 0.0194(7) Uani 1 1 d U
O12 O -0.2733(2) 0.8055(2) -0.47882(12) 0.0184(6) Uani 1 1 d U
C1 C 0.1325(3) 1.0284(4) -0.02032(18) 0.0166(9) Uani 1 1 d U
C2 C 0.1845(4) 1.1488(3) -0.0106(2) 0.0210(10) Uani 1 1 d U
H2A H 0.2457 1.1799 0.0268 0.032 Uiso 1 1 calc R
H2B H 0.1252 1.1699 -0.0083 0.032 Uiso 1 1 calc R
H2C H 0.2177 1.1776 -0.0436 0.032 Uiso 1 1 calc R
C3 C 0.1209(4) 0.8448(3) -0.16992(19) 0.0189(10) Uani 1 1 d U
C4 C 0.1445(4) 0.8956(4) -0.2219(2) 0.0347(12) Uani 1 1 d U
H4A H 0.1131 0.8374 -0.2567 0.052 Uiso 1 1 calc R
H4B H 0.2283 0.9410 -0.2157 0.052 Uiso 1 1 calc R
H4C H 0.1080 0.9428 -0.2284 0.052 Uiso 1 1 calc R
C5 C -0.3654(4) 0.4881(4) -0.48684(19) 0.0198(10) Uani 1 1 d U
C6 C -0.4518(4) 0.3729(3) -0.5076(2) 0.0324(12) Uani 1 1 d U
H6A H -0.4653 0.3552 -0.5506 0.049 Uiso 1 1 calc R
H6B H -0.5242 0.3599 -0.4985 0.049 Uiso 1 1 calc R
H6C H -0.4246 0.3253 -0.4877 0.049 Uiso 1 1 calc R
C7 C -0.1911(4) 0.7373(4) -0.3104(2) 0.0217(10) Uani 1 1 d U
C8 C -0.1966(4) 0.7174(4) -0.2504(2) 0.0347(12) Uani 1 1 d U
H8A H -0.2338 0.6372 -0.2500 0.052 Uiso 1 1 calc R
H8B H -0.2416 0.7482 -0.2366 0.052 Uiso 1 1 calc R
H8C H -0.1180 0.7532 -0.2240 0.052 Uiso 1 1 calc R
C21 C -0.1185(3) 0.5848(3) -0.10625(17) 0.0123(8) Uani 1 1 d U
C22 C -0.2106(3) 0.4855(3) -0.15025(17) 0.0135(9) Uani 1 1 d U
C23 C -0.1788(4) 0.4154(3) -0.17627(18) 0.0193(9) Uani 1 1 d U
H23A H -0.1036 0.4241 -0.1611 0.023 Uiso 1 1 calc R
C24 C -0.2551(4) 0.3331(3) -0.22397(19) 0.0236(10) Uani 1 1 d U
H24A H -0.2321 0.2861 -0.2418 0.028 Uiso 1 1 calc R
C25 C -0.3651(4) 0.3190(4) -0.24585(19) 0.0243(10) Uani 1 1 d U
H25A H -0.4165 0.2646 -0.2798 0.029 Uiso 1 1 calc R
C26 C -0.4003(4) 0.3841(3) -0.21843(18) 0.0199(10) Uani 1 1 d U
H26A H -0.4766 0.3727 -0.2331 0.024 Uiso 1 1 calc R
C27 C -0.3253(3) 0.4664(3) -0.16934(18) 0.0150(9) Uani 1 1 d U
C28 C -0.3713(3) 0.5251(3) -0.13649(18) 0.0154(9) Uani 1 1 d U
C29 C -0.4356(3) 0.5721(3) -0.1663(2) 0.0232(10) Uani 1 1 d U
H29A H -0.4478 0.5700 -0.2081 0.028 Uiso 1 1 calc R
C30 C -0.4813(4) 0.6216(3) -0.1347(2) 0.0280(11) Uani 1 1 d U
H30A H -0.5234 0.6549 -0.1548 0.034 Uiso 1 1 calc R
C31 C -0.4665(4) 0.6231(4) -0.0747(2) 0.0276(11) Uani 1 1 d U
H31A H -0.4998 0.6557 -0.0536 0.033 Uiso 1 1 calc R
C32 C -0.4029(4) 0.5772(3) -0.0449(2) 0.0239(10) Uani 1 1 d U
H32A H -0.3919 0.5788 -0.0033 0.029 Uiso 1 1 calc R
C33 C -0.3557(3) 0.5293(3) -0.07564(19) 0.0183(9) Uani 1 1 d U
H33A H -0.3117 0.4984 -0.0548 0.022 Uiso 1 1 calc R
C41 C 0.2391(3) 0.7216(3) 0.01901(17) 0.0129(9) Uani 1 1 d U
C42 C 0.3691(3) 0.7703(3) 0.03949(17) 0.0113(8) Uani 1 1 d U
C43 C 0.4186(4) 0.7755(3) 0.09858(18) 0.0179(9) Uani 1 1 d U
H43A H 0.3699 0.7422 0.1239 0.021 Uiso 1 1 calc R
C44 C 0.5371(4) 0.8278(4) 0.12159(19) 0.0220(10) Uani 1 1 d U
H44A H 0.5694 0.8300 0.1622 0.026 Uiso 1 1 calc R
C45 C 0.6082(4) 0.8768(4) 0.08521(19) 0.0229(10) Uani 1 1 d U
H45A H 0.6898 0.9151 0.1010 0.027 Uiso 1 1 calc R
C46 C 0.5607(4) 0.8703(3) 0.02543(19) 0.0193(9) Uani 1 1 d U
H46A H 0.6105 0.9032 0.0005 0.023 Uiso 1 1 calc R
C47 C 0.4405(3) 0.8158(3) 0.00119(18) 0.0140(9) Uani 1 1 d U
C48 C 0.3940(3) 0.8015(3) -0.06407(17) 0.0130(9) Uani 1 1 d U
C49 C 0.4427(4) 0.8867(4) -0.09574(19) 0.0192(9) Uani 1 1 d U
H49A H 0.5027 0.9576 -0.0750 0.023 Uiso 1 1 calc R
C50 C 0.4051(4) 0.8698(4) -0.15701(19) 0.0254(10) Uani 1 1 d U
H50A H 0.4399 0.9288 -0.1780 0.030 Uiso 1 1 calc R
C51 C 0.3176(4) 0.7680(4) -0.18771(19) 0.0254(11) Uani 1 1 d U
H51A H 0.2923 0.7562 -0.2298 0.031 Uiso 1 1 calc R
C52 C 0.2668(4) 0.6829(4) -0.15664(19) 0.0222(10) Uani 1 1 d U
H52A H 0.2057 0.6127 -0.1776 0.027 Uiso 1 1 calc R
C53 C 0.3040(3) 0.6992(3) -0.09581(19) 0.0183(9) Uani 1 1 d U
H53A H 0.2680 0.6401 -0.0751 0.022 Uiso 1 1 calc R
C61 C -0.0523(3) 0.6719(3) 0.05930(17) 0.0128(9) Uani 1 1 d U
C62 C -0.0987(3) 0.7020(3) 0.10762(17) 0.0134(9) Uani 1 1 d U
C63 C -0.2085(3) 0.6250(3) 0.11165(19) 0.0173(9) Uani 1 1 d U
H63A H -0.2465 0.5525 0.0889 0.021 Uiso 1 1 calc R
C64 C -0.2627(4) 0.6531(4) 0.14834(19) 0.0229(10) Uani 1 1 d U
H64A H -0.3391 0.6014 0.1493 0.028 Uiso 1 1 calc R
C65 C -0.2057(4) 0.7563(4) 0.1835(2) 0.0247(10) Uani 1 1 d U
H65A H -0.2418 0.7752 0.2096 0.030 Uiso 1 1 calc R
C66 C -0.0953(4) 0.8326(3) 0.18085(18) 0.0191(9) Uani 1 1 d U
H66A H -0.0560 0.9029 0.2060 0.023 Uiso 1 1 calc R
C67 C -0.0410(3) 0.8086(3) 0.14212(18) 0.0148(9) Uani 1 1 d U
C68 C 0.0739(3) 0.8962(3) 0.13778(17) 0.0154(9) Uani 1 1 d U
C69 C 0.0921(4) 1.0041(3) 0.13551(17) 0.0173(9) Uani 1 1 d U
H69A H 0.0316 1.0205 0.1372 0.021 Uiso 1 1 calc R
C70 C 0.1975(4) 1.0876(3) 0.13083(18) 0.0199(10) Uani 1 1 d U
H70A H 0.2082 1.1605 0.1288 0.024 Uiso 1 1 calc R
C71 C 0.2872(4) 1.0659(3) 0.12908(18) 0.0232(10) Uani 1 1 d U
H71A H 0.3594 1.1231 0.1258 0.028 Uiso 1 1 calc R
C72 C 0.2698(4) 0.9586(4) 0.13218(19) 0.0227(10) Uani 1 1 d U
H72A H 0.3309 0.9426 0.1314 0.027 Uiso 1 1 calc R
C73 C 0.1638(4) 0.8747(3) 0.13638(18) 0.0193(10) Uani 1 1 d U
H73A H 0.1531 0.8018 0.1383 0.023 Uiso 1 1 calc R
C81 C 0.0452(3) 0.8582(3) -0.40359(17) 0.0126(8) Uani 1 1 d U
C82 C 0.1697(3) 0.9222(3) -0.36834(17) 0.0151(9) Uani 1 1 d U
C83 C 0.2073(4) 1.0261(3) -0.33661(17) 0.0177(9) Uani 1 1 d U
H83A H 0.1587 1.0592 -0.3424 0.021 Uiso 1 1 calc R
C84 C 0.3162(3) 1.0823(3) -0.29625(17) 0.0168(9) Uani 1 1 d U
H84A H 0.3423 1.1536 -0.2745 0.020 Uiso 1 1 calc R
C85 C 0.3859(3) 1.0323(3) -0.28839(18) 0.0175(9) Uani 1 1 d U
H85A H 0.4585 1.0681 -0.2595 0.021 Uiso 1 1 calc R
C86 C 0.3508(3) 0.9314(3) -0.32208(18) 0.0169(9) Uani 1 1 d U
H86A H 0.4009 0.8998 -0.3171 0.020 Uiso 1 1 calc R
C87 C 0.2426(3) 0.8749(3) -0.36349(17) 0.0147(9) Uani 1 1 d U
C88 C 0.2112(3) 0.7715(3) -0.40355(18) 0.0159(9) Uani 1 1 d U
C89 C 0.2228(4) 0.6838(3) -0.3824(2) 0.0206(10) Uani 1 1 d U
H89A H 0.2516 0.6888 -0.3410 0.025 Uiso 1 1 calc R
C90 C 0.1926(4) 0.5887(4) -0.4211(2) 0.0243(10) Uani 1 1 d U
H90A H 0.2013 0.5293 -0.4062 0.029 Uiso 1 1 calc R
C91 C 0.1500(4) 0.5808(4) -0.4813(2) 0.0238(10) Uani 1 1 d U
H91A H 0.1283 0.5154 -0.5077 0.029 Uiso 1 1 calc R
C92 C 0.1388(4) 0.6680(3) -0.5033(2) 0.0220(10) Uani 1 1 d U
H92A H 0.1108 0.6629 -0.5448 0.026 Uiso 1 1 calc R
C93 C 0.1687(3) 0.7628(3) -0.46445(19) 0.0177(9) Uani 1 1 d U
H93A H 0.1601 0.8221 -0.4795 0.021 Uiso 1 1 calc R
C101 C -0.0974(3) 0.7630(3) -0.56981(18) 0.0137(9) Uani 1 1 d U
C102 C -0.0997(3) 0.7076(3) -0.62804(18) 0.0145(9) Uani 1 1 d U
C103 C 0.0056(4) 0.7422(3) -0.64162(19) 0.0206(10) Uani 1 1 d U
H10A H 0.0739 0.8006 -0.6154 0.025 Uiso 1 1 calc R
C104 C 0.0132(4) 0.6931(3) -0.6929(2) 0.0225(10) Uani 1 1 d U
H10B H 0.0860 0.7172 -0.7014 0.027 Uiso 1 1 calc R
C105 C -0.0867(4) 0.6087(4) -0.7313(2) 0.0266(11) Uani 1 1 d U
H10C H -0.0828 0.5749 -0.7666 0.032 Uiso 1 1 calc R
C106 C -0.1916(4) 0.5738(3) -0.71832(18) 0.0202(10) Uani 1 1 d U
H10D H -0.2593 0.5153 -0.7449 0.024 Uiso 1 1 calc R
C107 C -0.2013(4) 0.6217(3) -0.66733(18) 0.0170(9) Uani 1 1 d U
C108 C -0.3184(3) 0.5846(3) -0.65733(18) 0.0167(9) Uani 1 1 d U
C109 C -0.3513(4) 0.6601(3) -0.63927(18) 0.0185(9) Uani 1 1 d U
H10E H -0.2979 0.7374 -0.6319 0.022 Uiso 1 1 calc R
C110 C -0.4617(4) 0.6236(4) -0.63182(19) 0.0220(10) Uani 1 1 d U
H11A H -0.4832 0.6764 -0.6197 0.026 Uiso 1 1 calc R
C111 C -0.5410(4) 0.5111(4) -0.64177(19) 0.0235(10) Uani 1 1 d U
H11B H -0.6162 0.4865 -0.6363 0.028 Uiso 1 1 calc R
C112 C -0.5083(4) 0.4357(4) -0.65976(19) 0.0232(10) Uani 1 1 d U
H11C H -0.5617 0.3584 -0.6668 0.028 Uiso 1 1 calc R
C113 C -0.3984(4) 0.4714(3) -0.66758(19) 0.0218(10) Uani 1 1 d U
H11D H -0.3773 0.4185 -0.6800 0.026 Uiso 1 1 calc R
C121 C -0.2663(3) 0.8902(3) -0.50066(17) 0.0143(9) Uani 1 1 d U
C122 C -0.3778(3) 0.8951(3) -0.51373(18) 0.0130(9) Uani 1 1 d U
C123 C -0.4292(3) 0.8901(3) -0.57271(18) 0.0157(9) Uani 1 1 d U
H12A H -0.3863 0.8993 -0.6014 0.019 Uiso 1 1 calc R
C124 C -0.5416(4) 0.8717(3) -0.59038(18) 0.0181(9) Uani 1 1 d U
H12B H -0.5763 0.8671 -0.6310 0.022 Uiso 1 1 calc R
C125 C -0.6029(3) 0.8602(3) -0.54831(18) 0.0168(9) Uani 1 1 d U
H12C H -0.6813 0.8444 -0.5602 0.020 Uiso 1 1 calc R
C126 C -0.5504(3) 0.8717(3) -0.48894(18) 0.0152(9) Uani 1 1 d U
H12D H -0.5922 0.8676 -0.4602 0.018 Uiso 1 1 calc R
C127 C -0.4376(3) 0.8891(3) -0.47022(18) 0.0137(9) Uani 1 1 d U
C128 C -0.3833(3) 0.9046(3) -0.40587(18) 0.0147(9) Uani 1 1 d U
C129 C -0.4486(4) 0.8485(3) -0.36741(18) 0.0180(9) Uani 1 1 d U
H12E H -0.5283 0.7963 -0.3829 0.022 Uiso 1 1 calc R
C130 C -0.3986(4) 0.8680(4) -0.30695(19) 0.0230(10) Uani 1 1 d U
H13A H -0.4442 0.8293 -0.2813 0.028 Uiso 1 1 calc R
C131 C -0.2824(4) 0.9438(4) -0.2838(2) 0.0262(11) Uani 1 1 d U
H13B H -0.2483 0.9578 -0.2422 0.031 Uiso 1 1 calc R
C132 C -0.2168(4) 0.9984(3) -0.32106(19) 0.0226(10) Uani 1 1 d U
H13C H -0.1368 1.0495 -0.3052 0.027 Uiso 1 1 calc R
C133 C -0.2660(3) 0.9798(3) -0.38169(18) 0.0182(9) Uani 1 1 d U
H13D H -0.2196 1.0186 -0.4070 0.022 Uiso 1 1 calc R
C1S C 0.0574(4) 1.4651(4) 0.3501(2) 0.0359(12) Uani 1 1 d U
H1SA H 0.0101 1.4985 0.3592 0.043 Uiso 1 1 calc R
H1SB H 0.0522 1.4099 0.3766 0.043 Uiso 1 1 calc R
Cl1 Cl 0.20257(11) 1.56956(12) 0.36346(6) 0.0430(3) Uani 1 1 d U
Cl2 Cl 0.00198(14) 1.39782(12) 0.27488(6) 0.0544(4) Uani 1 1 d U
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'
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
O4 Fe1 O6 100.51(11) . .
O4 Fe1 N1 96.44(12) . .
O6 Fe1 N1 87.27(11) . .
O4 Fe1 O2 154.69(11) . .
O6 Fe1 O2 89.72(10) . .
N1 Fe1 O2 107.21(11) . .
O4 Fe1 N2 91.48(12) . .
O6 Fe1 N2 165.93(12) . .
N1 Fe1 N2 84.06(13) . .
O2 Fe1 N2 82.32(11) . .
O4 Fe1 O1 96.61(10) . .
O6 Fe1 O1 90.24(10) . .
N1 Fe1 O1 166.94(11) . .
O2 Fe1 O1 59.94(10) . .
N2 Fe1 O1 95.72(11) . .
O5 Fe2 O5 180.00(11) . 2_565
O5 Fe2 O3 87.22(10) . 2_565
O5 Fe2 O3 92.78(10) 2_565 2_565
O5 Fe2 O3 92.78(10) . .
O5 Fe2 O3 87.22(10) 2_565 .
O3 Fe2 O3 180.0 2_565 .
O5 Fe2 O1 93.15(10) . .
O5 Fe2 O1 86.85(10) 2_565 .
O3 Fe2 O1 88.17(10) 2_565 .
O3 Fe2 O1 91.83(10) . .
O5 Fe2 O1 86.85(10) . 2_565
O5 Fe2 O1 93.15(10) 2_565 2_565
O3 Fe2 O1 91.83(10) 2_565 2_565
O3 Fe2 O1 88.17(10) . 2_565
O1 Fe2 O1 180.00(13) . 2_565
O12 Fe3 N3 96.40(13) . .
O12 Fe3 O10 100.31(11) . .
N3 Fe3 O10 83.10(12) . .
O12 Fe3 O8 154.35(11) . .
N3 Fe3 O8 107.75(12) . .
O10 Fe3 O8 91.22(11) . .
O12 Fe3 O7 95.65(11) . .
N3 Fe3 O7 167.95(12) . .
O10 Fe3 O7 94.88(10) . .
O8 Fe3 O7 60.33(10) . .
O12 Fe3 N4 92.87(12) . .
N3 Fe3 N4 87.67(13) . .
O10 Fe3 N4 164.65(12) . .
O8 Fe3 N4 79.92(12) . .
O7 Fe3 N4 91.60(11) . .
O9 Fe4 O9 180.00(19) 2_574 .
O9 Fe4 O7 86.28(10) 2_574 .
O9 Fe4 O7 93.72(11) . .
O9 Fe4 O7 93.72(11) 2_574 2_574
O9 Fe4 O7 86.28(11) . 2_574
O7 Fe4 O7 180.000(1) . 2_574
O9 Fe4 O11 87.41(11) 2_574 .
O9 Fe4 O11 92.59(11) . .
O7 Fe4 O11 92.76(10) . .
O7 Fe4 O11 87.24(10) 2_574 .
O9 Fe4 O11 92.59(11) 2_574 2_574
O9 Fe4 O11 87.41(11) . 2_574
O7 Fe4 O11 87.24(10) . 2_574
O7 Fe4 O11 92.76(10) 2_574 2_574
O11 Fe4 O11 180.000(1) . 2_574
C1 N1 Fe1 169.9(3) . .
C3 N2 Fe1 165.1(3) . .
C5 N3 Fe3 170.7(3) . .
C7 N4 Fe3 166.0(4) . .
C21 O1 Fe2 138.7(2) . .
C21 O1 Fe1 87.8(2) . .
Fe2 O1 Fe1 111.25(11) . .
C21 O2 Fe1 91.7(2) . .
C41 O3 Fe2 137.7(3) . .
C41 O4 Fe1 132.1(3) . .
C61 O5 Fe2 132.6(2) . .
C61 O6 Fe1 138.3(3) . .
C81 O7 Fe4 136.6(2) . .
C81 O7 Fe3 87.7(2) . .
Fe4 O7 Fe3 109.57(11) . .
C81 O8 Fe3 92.3(2) . .
C101 O9 Fe4 139.6(3) . .
C101 O10 Fe3 130.4(3) . .
C121 O11 Fe4 134.2(3) . .
C121 O12 Fe3 136.2(3) . .
N1 C1 C2 178.2(5) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C3 C4 179.0(5) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C6 178.5(5) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 C8 178.5(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C21 O1 120.4(4) . .
O2 C21 C22 119.7(3) . .
O1 C21 C22 119.6(3) . .
C23 C22 C27 119.5(4) . .
C23 C22 C21 118.1(4) . .
C27 C22 C21 122.2(4) . .
C24 C23 C22 120.7(4) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C25 120.0(4) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0(4) . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 121.0(4) . .
C25 C26 H26A 119.5 . .
C27 C26 H26A 119.5 . .
C26 C27 C22 118.4(4) . .
C26 C27 C28 119.0(4) . .
C22 C27 C28 122.4(4) . .
C33 C28 C29 118.5(4) . .
C33 C28 C27 120.0(4) . .
C29 C28 C27 121.4(4) . .
C30 C29 C28 119.8(4) . .
C30 C29 H29A 120.1 . .
C28 C29 H29A 120.1 . .
C31 C30 C29 120.7(4) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C30 C31 C32 119.9(4) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 120.0(4) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C28 121.1(4) . .
C32 C33 H33A 119.4 . .
C28 C33 H33A 119.4 . .
O3 C41 O4 127.6(4) . .
O3 C41 C42 118.2(3) . .
O4 C41 C42 114.2(3) . .
C43 C42 C47 119.5(4) . .
C43 C42 C41 118.4(3) . .
C47 C42 C41 121.9(3) . .
C44 C43 C42 121.6(4) . .
C44 C43 H43A 119.2 . .
C42 C43 H43A 119.2 . .
C45 C44 C43 119.5(4) . .
C45 C44 H44A 120.3 . .
C43 C44 H44A 120.3 . .
C44 C45 C46 120.1(4) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C47 121.1(4) . .
C45 C46 H46A 119.5 . .
C47 C46 H46A 119.5 . .
C46 C47 C42 118.1(4) . .
C46 C47 C48 119.0(3) . .
C42 C47 C48 122.7(4) . .
C49 C48 C53 118.0(4) . .
C49 C48 C47 121.4(4) . .
C53 C48 C47 120.5(4) . .
C50 C49 C48 121.0(4) . .
C50 C49 H49A 119.5 . .
C48 C49 H49A 119.5 . .
C51 C50 C49 120.3(4) . .
C51 C50 H50A 119.8 . .
C49 C50 H50A 119.8 . .
C50 C51 C52 119.4(4) . .
C50 C51 H51A 120.3 . .
C52 C51 H51A 120.3 . .
C53 C52 C51 120.6(4) . .
C53 C52 H52A 119.7 . .
C51 C52 H52A 119.7 . .
C52 C53 C48 120.7(4) . .
C52 C53 H53A 119.6 . .
C48 C53 H53A 119.6 . .
O6 C61 O5 127.5(4) . .
O6 C61 C62 115.0(3) . .
O5 C61 C62 117.4(3) . .
C63 C62 C67 119.9(4) . .
C63 C62 C61 117.8(4) . .
C67 C62 C61 121.8(3) . .
C64 C63 C62 120.7(4) . .
C64 C63 H63A 119.6 . .
C62 C63 H63A 119.6 . .
C65 C64 C63 119.8(4) . .
C65 C64 H64A 120.1 . .
C63 C64 H64A 120.1 . .
C64 C65 C66 120.0(4) . .
C64 C65 H65A 120.0 . .
C66 C65 H65A 120.0 . .
C65 C66 C67 121.5(4) . .
C65 C66 H66A 119.3 . .
C67 C66 H66A 119.3 . .
C66 C67 C62 118.1(4) . .
C66 C67 C68 119.4(4) . .
C62 C67 C68 122.5(4) . .
C73 C68 C69 118.6(4) . .
C73 C68 C67 122.3(4) . .
C69 C68 C67 119.1(4) . .
C70 C69 C68 120.7(4) . .
C70 C69 H69A 119.6 . .
C68 C69 H69A 119.6 . .
C71 C70 C69 120.6(4) . .
C71 C70 H70A 119.7 . .
C69 C70 H70A 119.7 . .
C70 C71 C72 118.8(4) . .
C70 C71 H71A 120.6 . .
C72 C71 H71A 120.6 . .
C73 C72 C71 120.6(4) . .
C73 C72 H72A 119.7 . .
C71 C72 H72A 119.7 . .
C68 C73 C72 120.7(4) . .
C68 C73 H73A 119.7 . .
C72 C73 H73A 119.7 . .
O8 C81 O7 119.8(4) . .
O8 C81 C82 119.4(3) . .
O7 C81 C82 120.7(3) . .
C83 C82 C87 120.9(4) . .
C83 C82 C81 117.7(4) . .
C87 C82 C81 121.2(4) . .
C82 C83 C84 120.3(4) . .
C82 C83 H83A 119.8 . .
C84 C83 H83A 119.8 . .
C85 C84 C83 118.9(4) . .
C85 C84 H84A 120.5 . .
C83 C84 H84A 120.5 . .
C86 C85 C84 120.7(4) . .
C86 C85 H85A 119.6 . .
C84 C85 H85A 119.6 . .
C85 C86 C87 120.9(4) . .
C85 C86 H86A 119.5 . .
C87 C86 H86A 119.5 . .
C82 C87 C86 118.0(4) . .
C82 C87 C88 121.9(4) . .
C86 C87 C88 119.9(4) . .
C89 C88 C93 118.8(4) . .
C89 C88 C87 122.5(4) . .
C93 C88 C87 118.7(4) . .
C88 C89 C90 120.8(4) . .
C88 C89 H89A 119.6 . .
C90 C89 H89A 119.6 . .
C91 C90 C89 119.8(4) . .
C91 C90 H90A 120.1 . .
C89 C90 H90A 120.1 . .
C90 C91 C92 120.2(4) . .
C90 C91 H91A 119.9 . .
C92 C91 H91A 119.9 . .
C91 C92 C93 119.8(4) . .
C91 C92 H92A 120.1 . .
C93 C92 H92A 120.1 . .
C92 C93 C88 120.5(4) . .
C92 C93 H93A 119.8 . .
C88 C93 H93A 119.8 . .
O10 C101 O9 127.4(4) . .
O10 C101 C102 118.3(3) . .
O9 C101 C102 114.2(3) . .
C103 C102 C107 119.3(4) . .
C103 C102 C101 117.0(4) . .
C107 C102 C101 123.6(4) . .
C102 C103 C104 121.4(4) . .
C102 C103 H10A 119.3 . .
C104 C103 H10A 119.3 . .
C105 C104 C103 119.1(4) . .
C105 C104 H10B 120.4 . .
C103 C104 H10B 120.4 . .
C106 C105 C104 120.0(4) . .
C106 C105 H10C 120.0 . .
C104 C105 H10C 120.0 . .
C105 C106 C107 121.8(4) . .
C105 C106 H10D 119.1 . .
C107 C106 H10D 119.1 . .
C106 C107 C102 118.3(4) . .
C106 C107 C108 119.4(4) . .
C102 C107 C108 122.3(4) . .
C109 C108 C113 118.6(4) . .
C109 C108 C107 121.5(4) . .
C113 C108 C107 119.8(4) . .
C108 C109 C110 120.4(4) . .
C108 C109 H10E 119.8 . .
C110 C109 H10E 119.8 . .
C111 C110 C109 121.0(4) . .
C111 C110 H11A 119.5 . .
C109 C110 H11A 119.5 . .
C112 C111 C110 118.7(4) . .
C112 C111 H11B 120.7 . .
C110 C111 H11B 120.7 . .
C111 C112 C113 120.7(4) . .
C111 C112 H11C 119.6 . .
C113 C112 H11C 119.6 . .
C112 C113 C108 120.6(4) . .
C112 C113 H11D 119.7 . .
C108 C113 H11D 119.7 . .
O11 C121 O12 126.7(4) . .
O11 C121 C122 119.6(3) . .
O12 C121 C122 113.7(3) . .
C123 C122 C127 119.8(4) . .
C123 C122 C121 117.3(3) . .
C127 C122 C121 122.3(4) . .
C124 C123 C122 121.2(4) . .
C124 C123 H12A 119.4 . .
C122 C123 H12A 119.4 . .
C125 C124 C123 119.2(4) . .
C125 C124 H12B 120.4 . .
C123 C124 H12B 120.4 . .
C124 C125 C126 120.1(4) . .
C124 C125 H12C 120.0 . .
C126 C125 H12C 120.0 . .
C125 C126 C127 121.6(4) . .
C125 C126 H12D 119.2 . .
C127 C126 H12D 119.2 . .
C126 C127 C122 117.9(4) . .
C126 C127 C128 119.7(4) . .
C122 C127 C128 122.3(4) . .
C129 C128 C133 118.1(4) . .
C129 C128 C127 121.2(4) . .
C133 C128 C127 120.7(4) . .
C130 C129 C128 120.8(4) . .
C130 C129 H12E 119.6 . .
C128 C129 H12E 119.6 . .
C129 C130 C131 120.1(4) . .
C129 C130 H13A 119.9 . .
C131 C130 H13A 119.9 . .
C132 C131 C130 119.7(4) . .
C132 C131 H13B 120.1 . .
C130 C131 H13B 120.1 . .
C131 C132 C133 120.6(4) . .
C131 C132 H13C 119.7 . .
C133 C132 H13C 119.7 . .
C132 C133 C128 120.6(4) . .
C132 C133 H13D 119.7 . .
C128 C133 H13D 119.7 . .
Cl1 C1S Cl2 110.6(3) . .
Cl1 C1S H1SA 109.5 . .
Cl2 C1S H1SA 109.5 . .
Cl1 C1S H1SB 109.5 . .
Cl2 C1S H1SB 109.5 . .
H1SA C1S H1SB 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.977(3) .
Fe1 O6 2.064(3) .
Fe1 N1 2.137(3) .
Fe1 O2 2.156(3) .
Fe1 N2 2.206(4) .
Fe1 O1 2.231(3) .
Fe2 O5 2.113(3) .
Fe2 O5 2.113(3) 2_565
Fe2 O3 2.142(3) 2_565
Fe2 O3 2.142(3) .
Fe2 O1 2.160(3) .
Fe2 O1 2.160(3) 2_565
Fe3 O12 1.966(3) .
Fe3 N3 2.090(3) .
Fe3 O10 2.111(3) .
Fe3 O8 2.127(3) .
Fe3 O7 2.226(3) .
Fe3 N4 2.277(4) .
Fe4 O9 2.040(3) 2_574
Fe4 O9 2.040(3) .
Fe4 O7 2.151(3) .
Fe4 O7 2.151(3) 2_574
Fe4 O11 2.192(3) .
Fe4 O11 2.192(3) 2_574
N1 C1 1.142(5) .
N2 C3 1.138(5) .
N3 C5 1.136(5) .
N4 C7 1.139(5) .
O1 C21 1.273(4) .
O2 C21 1.253(4) .
O3 C41 1.245(4) .
O4 C41 1.270(5) .
O5 C61 1.258(4) .
O6 C61 1.245(4) .
O7 C81 1.267(4) .
O8 C81 1.263(4) .
O9 C101 1.259(4) .
O10 C101 1.247(4) .
O11 C121 1.244(4) .
O12 C121 1.267(5) .
C1 C2 1.453(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.449(6) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.445(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.450(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C21 C22 1.492(5) .
C22 C23 1.385(6) .
C22 C27 1.410(5) .
C23 C24 1.379(6) .
C23 H23A 0.9500 .
C24 C25 1.381(6) .
C24 H24A 0.9500 .
C25 C26 1.378(6) .
C25 H25A 0.9500 .
C26 C27 1.396(6) .
C26 H26A 0.9500 .
C27 C28 1.494(6) .
C28 C33 1.386(6) .
C28 C29 1.402(6) .
C29 C30 1.387(6) .
C29 H29A 0.9500 .
C30 C31 1.368(6) .
C30 H30A 0.9500 .
C31 C32 1.384(6) .
C31 H31A 0.9500 .
C32 C33 1.374(6) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C41 C42 1.512(5) .
C42 C43 1.384(5) .
C42 C47 1.406(5) .
C43 C44 1.379(6) .
C43 H43A 0.9500 .
C44 C45 1.376(6) .
C44 H44A 0.9500 .
C45 C46 1.388(6) .
C45 H45A 0.9500 .
C46 C47 1.401(5) .
C46 H46A 0.9500 .
C47 C48 1.486(5) .
C48 C49 1.388(5) .
C48 C53 1.396(5) .
C49 C50 1.382(6) .
C49 H49A 0.9500 .
C50 C51 1.375(6) .
C50 H50A 0.9500 .
C51 C52 1.384(6) .
C51 H51A 0.9500 .
C52 C53 1.372(6) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61 C62 1.525(5) .
C62 C63 1.395(5) .
C62 C67 1.405(5) .
C63 C64 1.381(6) .
C63 H63A 0.9500 .
C64 C65 1.376(6) .
C64 H64A 0.9500 .
C65 C66 1.387(6) .
C65 H65A 0.9500 .
C66 C67 1.391(5) .
C66 H66A 0.9500 .
C67 C68 1.489(5) .
C68 C73 1.381(6) .
C68 C69 1.394(5) .
C69 C70 1.387(5) .
C69 H69A 0.9500 .
C70 C71 1.382(6) .
C70 H70A 0.9500 .
C71 C72 1.392(6) .
C71 H71A 0.9500 .
C72 C73 1.390(6) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C81 C82 1.503(5) .
C82 C83 1.385(6) .
C82 C87 1.399(5) .
C83 C84 1.394(6) .
C83 H83A 0.9500 .
C84 C85 1.389(6) .
C84 H84A 0.9500 .
C85 C86 1.379(6) .
C85 H85A 0.9500 .
C86 C87 1.399(6) .
C86 H86A 0.9500 .
C87 C88 1.493(6) .
C88 C89 1.387(6) .
C88 C93 1.393(6) .
C89 C90 1.390(6) .
C89 H89A 0.9500 .
C90 C91 1.378(6) .
C90 H90A 0.9500 .
C91 C92 1.387(6) .
C91 H91A 0.9500 .
C92 C93 1.390(6) .
C92 H92A 0.9500 .
C93 H93A 0.9500 .
C101 C102 1.513(5) .
C102 C103 1.386(5) .
C102 C107 1.411(6) .
C103 C104 1.391(6) .
C103 H10A 0.9500 .
C104 C105 1.384(6) .
C104 H10B 0.9500 .
C105 C106 1.375(6) .
C105 H10C 0.9500 .
C106 C107 1.392(6) .
C106 H10D 0.9500 .
C107 C108 1.495(6) .
C108 C109 1.384(6) .
C108 C113 1.396(5) .
C109 C110 1.388(6) .
C109 H10E 0.9500 .
C110 C111 1.388(6) .
C110 H11A 0.9500 .
C111 C112 1.381(6) .
C111 H11B 0.9500 .
C112 C113 1.386(6) .
C112 H11C 0.9500 .
C113 H11D 0.9500 .
C121 C122 1.506(5) .
C122 C123 1.388(5) .
C122 C127 1.406(5) .
C123 C124 1.381(6) .
C123 H12A 0.9500 .
C124 C125 1.381(6) .
C124 H12B 0.9500 .
C125 C126 1.383(5) .
C125 H12C 0.9500 .
C126 C127 1.392(5) .
C126 H12D 0.9500 .
C127 C128 1.484(5) .
C128 C129 1.395(5) .
C128 C133 1.396(5) .
C129 C130 1.384(6) .
C129 H12E 0.9500 .
C130 C131 1.386(6) .
C130 H13A 0.9500 .
C131 C132 1.369(6) .
C131 H13B 0.9500 .
C132 C133 1.387(6) .
C132 H13C 0.9500 .
C133 H13D 0.9500 .
C1S Cl1 1.761(5) .
C1S Cl2 1.776(5) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
