#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:10:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178838 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/92/4109280.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_4109280
loop_
_publ_author_name
'Katharina Dürr'
'Brendan P. Macpherson'
'Ralf Warratz'
'Frank Hampel'
'Felix Tuczek'
'Matthias Helmreich'
'Norbert Jux'
'Ivana Ivanović-Burmazović'
_publ_section_title
;
 Iron(III) Complex of a Crown Ether-Porphyrin Conjugate and Reversible
 Binding of Superoxide to Its Iron(II) Form
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4217
_journal_page_last               4228
_journal_paper_doi               10.1021/ja064984p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C82 H102 Cl5 Fe2 N5 O7'
_chemical_formula_weight         1558.64
_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                91.1490(10)
_cell_angle_beta                 91.8000(10)
_cell_angle_gamma                98.3400(10)
_cell_formula_units_Z            2
_cell_length_a                   11.99240(10)
_cell_length_b                   13.5197(2)
_cell_length_c                   25.1994(4)
_cell_measurement_reflns_used    17871
_cell_measurement_temperature    173(2)
_cell_volume                     4039.22(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35428
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         18536
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.402
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1347P)²+3.0997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                12737
_reflns_number_total             18536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064984psi20060713_085427.cif
_cod_data_source_block           kd01
_cod_database_code               4109280
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 0.36342(4) 0.14487(3) 0.316136(17) 0.03765(14) Uani 1 1 d .
Cl1 Cl 0.28945(8) 0.16932(7) 0.23586(3) 0.0568(2) Uani 1 1 d .
N11 N 0.5206(2) 0.23019(18) 0.31438(10) 0.0395(5) Uani 1 1 d .
C12 C 0.5508(3) 0.3295(2) 0.33145(12) 0.0427(7) Uani 1 1 d .
C13 C 0.6614(3) 0.3658(2) 0.31364(14) 0.0479(8) Uani 1 1 d .
H13A H 0.7026 0.4304 0.3209 0.057 Uiso 1 1 calc R
C14 C 0.6963(3) 0.2914(3) 0.28472(14) 0.0475(7) Uani 1 1 d .
H14A H 0.7655 0.2945 0.2671 0.057 Uiso 1 1 calc R
C15 C 0.6089(3) 0.2067(2) 0.28568(12) 0.0426(7) Uani 1 1 d .
C16 C 0.6157(3) 0.1136(2) 0.26191(12) 0.0409(7) Uani 1 1 d .
C17 C 0.5385(3) 0.0275(2) 0.26936(12) 0.0412(7) Uani 1 1 d .
C18 C 0.5503(3) -0.0698(2) 0.24825(13) 0.0462(7) Uani 1 1 d .
H18A H 0.6112 -0.0865 0.2283 0.055 Uiso 1 1 calc R
C19 C 0.4584(3) -0.1332(2) 0.26206(14) 0.0468(7) Uani 1 1 d .
H19A H 0.4428 -0.2027 0.2538 0.056 Uiso 1 1 calc R
C20 C 0.3887(3) -0.0752(2) 0.29174(13) 0.0420(7) Uani 1 1 d .
N21 N 0.4405(2) 0.02323(18) 0.29702(10) 0.0396(5) Uani 1 1 d .
C22 C 0.2817(3) -0.1121(2) 0.30915(13) 0.0423(7) Uani 1 1 d .
C23 C 0.2119(3) -0.0547(2) 0.33539(13) 0.0422(7) Uani 1 1 d .
C24 C 0.1019(3) -0.0919(2) 0.35336(14) 0.0464(7) Uani 1 1 d .
H24A H 0.0644 -0.1586 0.3493 0.056 Uiso 1 1 calc R
C25 C 0.0615(3) -0.0154(2) 0.37701(14) 0.0450(7) Uani 1 1 d .
H25A H -0.0100 -0.0181 0.3925 0.054 Uiso 1 1 calc R
C26 C 0.1459(3) 0.0712(2) 0.37480(13) 0.0411(7) Uani 1 1 d .
N27 N 0.2384(2) 0.04608(18) 0.34879(10) 0.0401(6) Uani 1 1 d .
C28 C 0.1351(3) 0.1657(2) 0.39552(12) 0.0405(6) Uani 1 1 d .
C29 C 0.2189(3) 0.2492(2) 0.39334(12) 0.0416(7) Uani 1 1 d .
C30 C 0.2121(3) 0.3438(2) 0.41850(14) 0.0482(8) Uani 1 1 d .
H30A H 0.1508 0.3608 0.4380 0.058 Uiso 1 1 calc R
C31 C 0.3094(3) 0.4045(2) 0.40939(13) 0.0473(7) Uani 1 1 d .
H31A H 0.3288 0.4722 0.4211 0.057 Uiso 1 1 calc R
C32 C 0.3780(3) 0.3477(2) 0.37874(12) 0.0415(7) Uani 1 1 d .
N33 N 0.3211(2) 0.25161(18) 0.36897(10) 0.0397(5) Uani 1 1 d .
C34 C 0.4846(3) 0.3849(2) 0.36121(12) 0.0419(7) Uani 1 1 d .
C41 C 0.7089(3) 0.1047(2) 0.22432(13) 0.0438(7) Uani 1 1 d .
C42 C 0.6885(3) 0.1078(3) 0.16959(14) 0.0538(9) Uani 1 1 d .
C42A C 0.5710(3) 0.1163(4) 0.14665(16) 0.0681(11) Uani 1 1 d .
H42A H 0.5483 0.0605 0.1207 0.082 Uiso 1 1 calc R
H42B H 0.5171 0.1086 0.1758 0.082 Uiso 1 1 calc R
C43 C 0.7746(3) 0.0959(3) 0.13501(16) 0.0638(10) Uani 1 1 d .
H43A H 0.7597 0.0964 0.0978 0.077 Uiso 1 1 calc R
C44 C 0.8806(3) 0.0835(3) 0.15365(17) 0.0622(10) Uani 1 1 d .
C44A C 0.9759(4) 0.0716(5) 0.1157(2) 0.0884(16) Uani 1 1 d .
C44D C 1.0596(6) 0.1688(6) 0.1185(3) 0.135(3) Uani 1 1 d .
H44A H 1.0222 0.2239 0.1054 0.203 Uiso 1 1 calc R
H44B H 1.1240 0.1614 0.0965 0.203 Uiso 1 1 calc R
H44C H 1.0862 0.1834 0.1554 0.203 Uiso 1 1 calc R
C44C C 1.0469(8) -0.0069(7) 0.1361(5) 0.178(5) Uani 1 1 d .
H44D H 0.9999 -0.0725 0.1360 0.266 Uiso 1 1 calc R
H44E H 1.0753 0.0117 0.1724 0.266 Uiso 1 1 calc R
H44F H 1.1105 -0.0097 0.1130 0.266 Uiso 1 1 calc R
C44B C 0.9334(7) 0.0458(14) 0.0611(4) 0.289(10) Uani 1 1 d .
H44G H 0.8885 0.0964 0.0487 0.433 Uiso 1 1 calc R
H44H H 0.8862 -0.0198 0.0604 0.433 Uiso 1 1 calc R
H44I H 0.9971 0.0437 0.0379 0.433 Uiso 1 1 calc R
C45 C 0.8989(3) 0.0812(3) 0.20758(17) 0.0590(9) Uani 1 1 d .
H45A H 0.9722 0.0738 0.2209 0.071 Uiso 1 1 calc R
C46 C 0.8151(3) 0.0893(2) 0.24370(15) 0.0491(8) Uani 1 1 d .
C46A C 0.8385(4) 0.0779(4) 0.30185(17) 0.0691(11) Uani 1 1 d .
H46A H 0.9172 0.0677 0.3077 0.104 Uiso 1 1 calc R
H46B H 0.7884 0.0201 0.3146 0.104 Uiso 1 1 calc R
H46C H 0.8253 0.1384 0.3213 0.104 Uiso 1 1 calc R
C51 C 0.2378(3) -0.2199(2) 0.29626(14) 0.0453(7) Uani 1 1 d .
C52 C 0.2874(3) -0.2963(2) 0.31812(15) 0.0528(8) Uani 1 1 d .
H52A H 0.3472 -0.2810 0.3440 0.063 Uiso 1 1 calc R
C53 C 0.2512(4) -0.3949(3) 0.30284(19) 0.0678(11) Uani 1 1 d .
H53A H 0.2858 -0.4463 0.3189 0.081 Uiso 1 1 calc R
C54 C 0.1661(4) -0.4205(3) 0.2648(2) 0.0723(13) Uani 1 1 d .
C55 C 0.1166(4) -0.3436(3) 0.24284(19) 0.0734(13) Uani 1 1 d .
H55A H 0.0577 -0.3590 0.2166 0.088 Uiso 1 1 calc R
C55C C 0.0686(6) -0.5397(4) 0.1937(3) 0.110(2) Uani 1 1 d .
H55B H -0.0036 -0.5147 0.1969 0.164 Uiso 1 1 calc R
H55C H 0.0550 -0.6102 0.1822 0.164 Uiso 1 1 calc R
H55D H 0.1138 -0.5007 0.1675 0.164 Uiso 1 1 calc R
C55A C 0.1315(7) -0.5298(3) 0.2470(3) 0.139(4) Uani 1 1 d .
C55B C 0.0649(16) -0.5832(6) 0.2866(4) 0.315(12) Uani 1 1 d .
H55E H -0.0057 -0.5554 0.2900 0.472 Uiso 1 1 calc R
H55F H 0.1070 -0.5765 0.3207 0.472 Uiso 1 1 calc R
H55G H 0.0479 -0.6540 0.2759 0.472 Uiso 1 1 calc R
C55D C 0.2419(14) -0.5769(8) 0.2420(7) 0.334(14) Uani 1 1 d .
H55H H 0.2231 -0.6469 0.2300 0.502 Uiso 1 1 calc R
H55I H 0.2819 -0.5735 0.2767 0.502 Uiso 1 1 calc R
H55J H 0.2902 -0.5399 0.2163 0.502 Uiso 1 1 calc R
C56 C 0.1512(3) -0.2447(3) 0.25843(16) 0.0567(9) Uani 1 1 d .
H56A H 0.1153 -0.1935 0.2431 0.068 Uiso 1 1 calc R
C61 C 0.0281(3) 0.1783(2) 0.42182(13) 0.0424(7) Uani 1 1 d .
C62 C -0.0047(3) 0.1265(3) 0.46730(14) 0.0476(7) Uani 1 1 d .
H62A H 0.0443 0.0858 0.4834 0.057 Uiso 1 1 calc R
C63 C -0.1080(3) 0.1335(3) 0.48943(14) 0.0492(8) Uani 1 1 d .
H63A H -0.1275 0.0981 0.5208 0.059 Uiso 1 1 calc R
C64 C -0.1836(3) 0.1908(3) 0.46700(14) 0.0496(8) Uani 1 1 d .
C64A C -0.3005(4) 0.1956(4) 0.48871(17) 0.0651(11) Uani 1 1 d .
C64D C -0.3899(4) 0.1565(7) 0.4448(3) 0.123(3) Uani 1 1 d .
H64A H -0.4655 0.1589 0.4580 0.184 Uiso 1 1 calc R
H64B H -0.3824 0.0874 0.4349 0.184 Uiso 1 1 calc R
H64C H -0.3785 0.1985 0.4136 0.184 Uiso 1 1 calc R
C64C C -0.3111(7) 0.3024(5) 0.5038(4) 0.153(4) Uani 1 1 d .
H64D H -0.2541 0.3270 0.5315 0.230 Uiso 1 1 calc R
H64E H -0.3865 0.3054 0.5172 0.230 Uiso 1 1 calc R
H64F H -0.2996 0.3442 0.4726 0.230 Uiso 1 1 calc R
C64B C -0.3251(4) 0.1289(6) 0.5356(2) 0.107(2) Uani 1 1 d .
H64G H -0.2709 0.1513 0.5649 0.160 Uiso 1 1 calc R
H64H H -0.3187 0.0598 0.5253 0.160 Uiso 1 1 calc R
H64I H -0.4017 0.1326 0.5472 0.160 Uiso 1 1 calc R
C65 C -0.1476(3) 0.2451(3) 0.42267(15) 0.0545(8) Uani 1 1 d .
H65A H -0.1955 0.2874 0.4071 0.065 Uiso 1 1 calc R
C66 C -0.0450(3) 0.2392(3) 0.40080(14) 0.0485(7) Uani 1 1 d .
H66A H -0.0238 0.2776 0.3706 0.058 Uiso 1 1 calc R
C71 C 0.5328(3) 0.4912(2) 0.37585(13) 0.0425(7) Uani 1 1 d .
C72 C 0.5622(3) 0.5198(2) 0.42786(13) 0.0473(7) Uani 1 1 d .
H72A H 0.5497 0.4722 0.4550 0.057 Uiso 1 1 calc R
C73 C 0.6101(3) 0.6178(2) 0.44107(13) 0.0466(7) Uani 1 1 d .
H73A H 0.6293 0.6359 0.4772 0.056 Uiso 1 1 calc R
C74 C 0.6302(3) 0.6892(2) 0.40270(13) 0.0420(7) Uani 1 1 d .
C74A C 0.6919(3) 0.7947(3) 0.41600(16) 0.0554(9) Uani 1 1 d .
C74D C 0.6835(4) 0.8236(3) 0.47479(17) 0.0675(11) Uani 1 1 d .
H74A H 0.7231 0.8915 0.4816 0.101 Uiso 1 1 calc R
H74B H 0.7180 0.7767 0.4969 0.101 Uiso 1 1 calc R
H74C H 0.6040 0.8211 0.4834 0.101 Uiso 1 1 calc R
C74C C 0.6393(7) 0.8719(3) 0.3840(2) 0.114(2) Uani 1 1 d .
H74D H 0.6428 0.8563 0.3460 0.171 Uiso 1 1 calc R
H74E H 0.6809 0.9386 0.3920 0.171 Uiso 1 1 calc R
H74F H 0.5604 0.8702 0.3935 0.171 Uiso 1 1 calc R
C74B C 0.8152(5) 0.7961(5) 0.4046(3) 0.140(3) Uani 1 1 d .
H74G H 0.8226 0.7784 0.3671 0.210 Uiso 1 1 calc R
H74H H 0.8466 0.7478 0.4270 0.210 Uiso 1 1 calc R
H74I H 0.8562 0.8633 0.4123 0.210 Uiso 1 1 calc R
C75 C 0.5997(3) 0.6598(2) 0.35034(14) 0.0474(7) Uani 1 1 d .
H75A H 0.6125 0.7073 0.3231 0.057 Uiso 1 1 calc R
C76 C 0.5513(3) 0.5629(2) 0.33717(14) 0.0478(7) Uani 1 1 d .
H76A H 0.5303 0.5452 0.3012 0.057 Uiso 1 1 calc R
N101 N 0.5618(3) 0.2136(4) 0.11950(15) 0.0780(11) Uani 1 1 d .
H50A H 0.6029 0.2150 0.0874 0.094 Uiso 1 1 d R
C102 C 0.6105(6) 0.3030(5) 0.1537(2) 0.0963(17) Uani 1 1 d .
H10A H 0.5579 0.3120 0.1824 0.116 Uiso 1 1 calc R
H10B H 0.6825 0.2900 0.1706 0.116 Uiso 1 1 calc R
C103 C 0.6309(8) 0.3945(6) 0.1242(3) 0.129(2) Uani 1 1 d .
H10C H 0.6622 0.4508 0.1485 0.154 Uiso 1 1 calc R
H10D H 0.5588 0.4096 0.1084 0.154 Uiso 1 1 calc R
O104 O 0.7103(5) 0.3842(4) 0.0819(2) 0.1210(15) Uani 1 1 d .
C105 C 0.8216(7) 0.3889(5) 0.0968(3) 0.112(2) Uani 1 1 d .
H10E H 0.8343 0.3255 0.1133 0.134 Uiso 1 1 calc R
H10F H 0.8431 0.4440 0.1232 0.134 Uiso 1 1 calc R
C106 C 0.8945(6) 0.4067(5) 0.0478(3) 0.115(2) Uani 1 1 d .
H10G H 0.8749 0.4648 0.0281 0.138 Uiso 1 1 calc R
H10H H 0.9755 0.4200 0.0587 0.138 Uiso 1 1 calc R
O107 O 0.8718(4) 0.3180(4) 0.0154(2) 0.1358(19) Uani 1 1 d .
C108 C 0.9177(8) 0.3330(10) -0.0334(4) 0.198(6) Uani 1 1 d .
H10I H 0.9066 0.4005 -0.0451 0.237 Uiso 1 1 calc R
H10J H 1.0000 0.3320 -0.0296 0.237 Uiso 1 1 calc R
C109 C 0.8752(6) 0.2659(8) -0.0717(3) 0.131(3) Uani 1 1 d .
H10K H 0.9048 0.2923 -0.1056 0.157 Uiso 1 1 calc R
H10L H 0.9090 0.2045 -0.0651 0.157 Uiso 1 1 calc R
O110 O 0.7663(4) 0.2375(4) -0.08003(17) 0.1282(18) Uani 1 1 d .
C111 C 0.7152(8) 0.1737(9) -0.1147(3) 0.151(4) Uani 1 1 d .
H11A H 0.7440 0.1099 -0.1080 0.181 Uiso 1 1 calc R
H11B H 0.7432 0.1961 -0.1496 0.181 Uiso 1 1 calc R
C112 C 0.6037(9) 0.1504(9) -0.1212(2) 0.177(5) Uani 1 1 d .
H11C H 0.5876 0.0946 -0.1477 0.212 Uiso 1 1 calc R
H11D H 0.5737 0.2087 -0.1363 0.212 Uiso 1 1 calc R
O113 O 0.5441(4) 0.1223(4) -0.07430(16) 0.1181(16) Uani 1 1 d .
C114 C 0.4336(8) 0.1457(6) -0.0772(3) 0.131(3) Uani 1 1 d .
H11E H 0.3922 0.1116 -0.1086 0.157 Uiso 1 1 calc R
H11F H 0.4355 0.2187 -0.0807 0.157 Uiso 1 1 calc R
C115 C 0.3774(6) 0.1130(6) -0.0292(3) 0.117(2) Uani 1 1 d .
H11G H 0.2971 0.1221 -0.0322 0.140 Uiso 1 1 calc R
H11H H 0.3811 0.0411 -0.0242 0.140 Uiso 1 1 calc R
O116 O 0.4313(3) 0.1701(3) 0.01503(16) 0.0988(12) Uani 1 1 d .
C117 C 0.3865(5) 0.1433(6) 0.0636(3) 0.116(2) Uani 1 1 d .
H11I H 0.4029 0.0759 0.0729 0.139 Uiso 1 1 calc R
H11J H 0.3037 0.1417 0.0618 0.139 Uiso 1 1 calc R
C118 C 0.4392(5) 0.2194(6) 0.1049(2) 0.107(2) Uani 1 1 d .
H11K H 0.3950 0.2108 0.1375 0.129 Uiso 1 1 calc R
H11L H 0.4337 0.2871 0.0917 0.129 Uiso 1 1 calc R
C201 C 0.2624(13) 0.3993(12) 0.0934(11) 0.282(13) Uani 1 1 d D
H20A H 0.2217 0.3610 0.1196 0.339 Uiso 1 1 calc R
C202 C 0.3394(13) 0.4866(12) 0.1069(12) 0.344(19) Uani 1 1 d D
H20B H 0.3467 0.5066 0.1434 0.413 Uiso 1 1 calc R
C203 C 0.4034(17) 0.5443(11) 0.0730(14) 0.327(16) Uani 1 1 d D
H20C H 0.4549 0.6016 0.0842 0.392 Uiso 1 1 calc R
C204 C 0.3878(19) 0.513(2) 0.0216(11) 0.38(2) Uani 1 1 d D
H20D H 0.4269 0.5559 -0.0032 0.451 Uiso 1 1 calc R
C205 C 0.324(2) 0.4293(17) 0.0003(10) 0.325(14) Uani 1 1 d D
H20E H 0.3263 0.4087 -0.0359 0.390 Uiso 1 1 calc R
C206 C 0.2499(13) 0.3728(12) 0.0397(10) 0.228(9) Uani 1 1 d D
H20F H 0.1942 0.3189 0.0279 0.273 Uiso 1 1 calc R
Fe2 Fe 0.76193(7) 0.68538(5) 0.19778(4) 0.0891(3) Uani 1 1 d .
Cl21 Cl 0.8306(3) 0.6852(2) 0.11903(11) 0.1892(14) Uani 1 1 d .
Cl22 Cl 0.8061(2) 0.55782(14) 0.23944(12) 0.1541(10) Uani 1 1 d .
Cl23 Cl 0.83084(16) 0.82180(12) 0.24054(9) 0.1237(6) Uani 1 1 d .
Cl24 Cl 0.57651(15) 0.66690(13) 0.19335(7) 0.1075(5) Uani 1 1 d .
O100 O 0.6690(3) 0.1809(3) 0.02789(12) 0.0937(12) Uani 1 1 d .
H12A H 0.6951 0.1224 0.0226 0.112 Uiso 1 1 d R
H12B H 0.6780 0.2281 0.0031 0.112 Uiso 1 1 d R
O300 O 0.023(3) 0.4633(9) 0.5250(8) 0.52(2) Uani 1 1 d .
H30G H -0.0226 0.5031 0.5163 0.780 Uiso 1 1 d R
C301 C 0.020(3) 0.4627(13) 0.5765(10) 0.43(2) Uani 1 1 d .
H30E H -0.0362 0.5016 0.5882 0.516 Uiso 1 1 d R
H30F H 0.0909 0.5024 0.5858 0.516 Uiso 1 1 d R
C300 C 0.002(3) 0.3933(17) 0.6034(12) 0.43(2) Uani 1 1 d .
H30B H 0.0113 0.4203 0.6390 0.643 Uiso 1 1 d R
H30C H -0.0706 0.3525 0.5991 0.643 Uiso 1 1 d R
H30D H 0.0600 0.3533 0.5966 0.643 Uiso 1 1 d R
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_3
N21 Fe1 N27 87.27(10) .
N21 Fe1 N11 87.29(10) .
N27 Fe1 N11 155.05(10) .
N21 Fe1 N33 152.76(10) .
N27 Fe1 N33 86.87(10) .
N11 Fe1 N33 86.91(10) .
N21 Fe1 Cl1 98.31(8) .
N27 Fe1 Cl1 102.64(8) .
N11 Fe1 Cl1 102.24(8) .
N33 Fe1 Cl1 108.93(8) .
C15 N11 C12 106.0(2) .
C15 N11 Fe1 125.2(2) .
C12 N11 Fe1 127.5(2) .
C34 C12 N11 125.6(3) .
C34 C12 C13 125.2(3) .
N11 C12 C13 109.2(3) .
C14 C13 C12 107.6(3) .
C13 C14 C15 107.1(3) .
N11 C15 C16 125.6(3) .
N11 C15 C14 110.1(3) .
C16 C15 C14 124.3(3) .
C15 C16 C17 124.1(3) .
C15 C16 C41 118.8(3) .
C17 C16 C41 117.0(3) .
N21 C17 C16 125.7(3) .
N21 C17 C18 110.3(3) .
C16 C17 C18 124.0(3) .
C19 C18 C17 107.2(3) .
C18 C19 C20 107.1(3) .
N21 C20 C22 125.5(3) .
N21 C20 C19 109.9(3) .
C22 C20 C19 124.5(3) .
C17 N21 C20 105.5(3) .
C17 N21 Fe1 124.7(2) .
C20 N21 Fe1 126.2(2) .
C20 C22 C23 124.4(3) .
C20 C22 C51 117.1(3) .
C23 C22 C51 118.4(3) .
N27 C23 C22 125.6(3) .
N27 C23 C24 109.6(3) .
C22 C23 C24 124.8(3) .
C25 C24 C23 107.6(3) .
C24 C25 C26 107.8(3) .
N27 C26 C28 125.8(3) .
N27 C26 C25 109.3(3) .
C28 C26 C25 124.9(3) .
C23 N27 C26 105.7(2) .
C23 N27 Fe1 125.7(2) .
C26 N27 Fe1 126.0(2) .
C26 C28 C29 123.9(3) .
C26 C28 C61 117.9(3) .
C29 C28 C61 118.1(3) .
N33 C29 C28 125.7(3) .
N33 C29 C30 110.3(3) .
C28 C29 C30 124.0(3) .
C31 C30 C29 107.2(3) .
C30 C31 C32 107.4(3) .
N33 C32 C34 125.9(3) .
N33 C32 C31 109.6(3) .
C34 C32 C31 124.5(3) .
C29 N33 C32 105.5(2) .
C29 N33 Fe1 126.15(19) .
C32 N33 Fe1 127.2(2) .
C12 C34 C32 124.3(3) .
C12 C34 C71 117.5(3) .
C32 C34 C71 118.2(3) .
C46 C41 C42 119.4(3) .
C46 C41 C16 120.4(3) .
C42 C41 C16 120.2(3) .
C41 C42 C43 119.7(3) .
C41 C42 C42A 121.0(3) .
C43 C42 C42A 119.2(3) .
N101 C42A C42 114.5(4) .
C44 C43 C42 121.5(4) .
C45 C44 C43 117.8(3) .
C45 C44 C44A 120.6(4) .
C43 C44 C44A 121.6(4) .
C44B C44A C44D 111.9(8) .
C44B C44A C44 112.3(4) .
C44D C44A C44 107.9(4) .
C44B C44A C44C 110.4(8) .
C44D C44A C44C 103.3(6) .
C44 C44A C44C 110.6(5) .
C44 C45 C46 123.0(4) .
C45 C46 C41 118.5(3) .
C45 C46 C46A 120.1(3) .
C41 C46 C46A 121.3(3) .
C52 C51 C56 118.2(3) .
C52 C51 C22 121.6(3) .
C56 C51 C22 120.1(3) .
C51 C52 C53 120.8(3) .
C54 C53 C52 121.6(3) .
C53 C54 C55 117.5(3) .
C53 C54 C55A 120.3(4) .
C55 C54 C55A 122.2(4) .
C56 C55 C54 121.4(3) .
C55B C55A C55C 110.5(7) .
C55B C55A C54 110.2(8) .
C55C C55A C54 112.2(4) .
C55B C55A C55D 108.0(10) .
C55C C55A C55D 108.7(8) .
C54 C55A C55D 107.1(6) .
C55 C56 C51 120.6(3) .
C66 C61 C62 117.1(3) .
C66 C61 C28 121.3(3) .
C62 C61 C28 121.5(3) .
C63 C62 C61 121.1(3) .
C62 C63 C64 121.8(3) .
C63 C64 C65 116.3(3) .
C63 C64 C64A 123.1(3) .
C65 C64 C64A 120.6(3) .
C64B C64A C64C 110.2(5) .
C64B C64A C64 112.6(3) .
C64C C64A C64 109.6(4) .
C64B C64A C64D 106.4(5) .
C64C C64A C64D 109.7(6) .
C64 C64A C64D 108.3(3) .
C66 C65 C64 122.1(3) .
C65 C66 C61 121.5(3) .
C72 C71 C76 118.1(3) .
C72 C71 C34 121.0(3) .
C76 C71 C34 120.8(3) .
C71 C72 C73 120.9(3) .
C74 C73 C72 121.3(3) .
C73 C74 C75 117.4(3) .
C73 C74 C74A 121.8(3) .
C75 C74 C74A 120.6(3) .
C74B C74A C74C 112.0(5) .
C74B C74A C74 108.0(4) .
C74C C74A C74 110.3(3) .
C74B C74A C74D 108.1(4) .
C74C C74A C74D 106.6(4) .
C74 C74A C74D 112.0(3) .
C76 C75 C74 121.4(3) .
C75 C76 C71 120.9(3) .
C42A N101 C102 112.0(3) .
C42A N101 C118 109.8(4) .
C102 N101 C118 109.8(5) .
C103 C102 N101 112.9(5) .
C102 C103 O104 110.4(6) .
C105 O104 C103 117.2(6) .
O104 C105 C106 109.6(5) .
O107 C106 C105 106.6(5) .
C108 O107 C106 110.7(7) .
C109 C108 O107 115.2(7) .
O110 C109 C108 122.9(8) .
C111 O110 C109 129.0(7) .
O110 C111 C112 125.2(9) .
C111 C112 O113 115.6(7) .
C114 O113 C112 111.6(7) .
O113 C114 C115 108.6(6) .
O116 C115 C114 109.2(5) .
C117 O116 C115 114.3(5) .
O116 C117 C118 108.2(5) .
C117 C118 N101 114.7(5) .
C206 C201 C202 116(2) .
C203 C202 C201 126(3) .
C202 C203 C204 114.0(19) .
C203 C204 C205 129(2) .
C204 C205 C206 113(2) .
C201 C206 C205 120(2) .
Cl22 Fe2 Cl23 109.98(11) .
Cl22 Fe2 Cl21 108.66(12) .
Cl23 Fe2 Cl21 109.73(9) .
Cl22 Fe2 Cl24 106.20(8) .
Cl23 Fe2 Cl24 111.03(7) .
Cl21 Fe2 Cl24 111.15(12) .
C301 O300 O300 136(2) 2_566
C300 C301 O300 128(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N21 2.056(3) .
Fe1 N27 2.062(3) .
Fe1 N11 2.064(2) .
Fe1 N33 2.071(3) .
Fe1 Cl1 2.2332(9) .
N11 C15 1.372(4) .
N11 C12 1.395(4) .
C12 C34 1.392(5) .
C12 C13 1.435(5) .
C13 C14 1.353(5) .
C14 C15 1.436(4) .
C15 C16 1.397(4) .
C16 C17 1.398(4) .
C16 C41 1.504(4) .
C17 N21 1.380(4) .
C17 C18 1.437(4) .
C18 C19 1.353(5) .
C19 C20 1.442(5) .
C20 N21 1.387(4) .
C20 C22 1.395(5) .
C22 C23 1.394(5) .
C22 C51 1.502(4) .
C23 N27 1.386(4) .
C23 C24 1.432(5) .
C24 C25 1.340(5) .
C25 C26 1.436(4) .
C26 N27 1.386(4) .
C26 C28 1.395(4) .
C28 C29 1.402(4) .
C28 C61 1.492(4) .
C29 N33 1.384(4) .
C29 C30 1.430(4) .
C30 C31 1.355(5) .
C31 C32 1.436(5) .
C32 N33 1.391(4) .
C32 C34 1.393(5) .
C34 C71 1.503(4) .
C41 C46 1.395(5) .
C41 C42 1.396(5) .
C42 C43 1.397(5) .
C42 C42A 1.527(5) .
C42A N101 1.511(6) .
C43 C44 1.375(6) .
C44 C45 1.372(6) .
C44 C44A 1.538(6) .
C44A C44B 1.467(10) .
C44A C44D 1.533(9) .
C44A C44C 1.539(11) .
C45 C46 1.391(5) .
C46 C46A 1.499(6) .
C51 C52 1.381(5) .
C51 C56 1.387(5) .
C52 C53 1.384(5) .
C53 C54 1.380(6) .
C54 C55 1.386(6) .
C54 C55A 1.529(6) .
C55 C56 1.386(5) .
C55C C55A 1.513(8) .
C55A C55B 1.438(16) .
C55A C55D 1.557(16) .
C61 C66 1.387(5) .
C61 C62 1.393(5) .
C62 C63 1.389(5) .
C63 C64 1.390(5) .
C64 C65 1.394(5) .
C64 C64A 1.530(5) .
C64A C64B 1.512(7) .
C64A C64C 1.511(8) .
C64A C64D 1.547(8) .
C65 C66 1.376(5) .
C71 C72 1.379(5) .
C71 C76 1.389(5) .
C72 C73 1.395(4) .
C73 C74 1.382(5) .
C74 C75 1.392(5) .
C74 C74A 1.534(4) .
C74A C74B 1.512(7) .
C74A C74C 1.526(7) .
C74A C74D 1.535(6) .
C75 C76 1.383(4) .
N101 C102 1.506(8) .
N101 C118 1.518(6) .
C102 C103 1.452(10) .
C103 O104 1.469(9) .
O104 C105 1.368(8) .
C105 C106 1.538(10) .
C106 O107 1.424(8) .
O107 C108 1.371(9) .
C108 C109 1.347(11) .
C109 O110 1.315(8) .
O110 C111 1.290(9) .
C111 C112 1.333(11) .
C112 O113 1.431(8) .
O113 C114 1.407(10) .
C114 C115 1.449(10) .
C115 O116 1.426(7) .
O116 C117 1.385(7) .
C117 C118 1.507(10) .
C201 C206 1.39(3) .
C201 C202 1.42(2) .
C202 C203 1.35(4) .
C203 C204 1.35(4) .
C204 C205 1.36(3) .
C205 C206 1.50(3) .
Fe2 Cl22 2.159(2) .
Fe2 Cl23 2.1606(17) .
Fe2 Cl21 2.172(2) .
Fe2 Cl24 2.200(2) .
O300 C301 1.30(3) .
O300 O300 1.75(5) 2_566
C301 C300 1.17(2) .
