#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/65/4116570.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_4116570
loop_
_publ_author_name
'Dongwhan Lee'
'J. Du Bois'
'Doros Petasis'
'Michael P. Hendrich'
'Carsten Krebs'
'Boi Hanh Huynh'
'Stephen J. Lippard'
_publ_section_title
;
 Formation of Fe(III)Fe(IV) Species from the Reaction between a Diiron(II)
 Complex and Dioxygen: Relevance to Ribonucleotide Reductase Intermediate
 X
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9893
_journal_page_last               9894
_journal_paper_doi               10.1021/ja9923686
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C109.5 H96 Cl6.6 Fe2 N2 O10'
_chemical_formula_weight         1945.55
_chemical_name_common
'[Fe2(m-OH)2(m-O2CArTol)2(O2CArTol)2(4-tBuC5H4N2)]'
_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                91.9500(10)
_cell_angle_beta                 93.9610(10)
_cell_angle_gamma                110.9620(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7583(8)
_cell_length_b                   14.9097(8)
_cell_length_c                   24.8019(14)
_cell_measurement_temperature    188(2)
_cell_volume                     5074.0(5)
_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      188(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32216
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.792219
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            greenish_yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         22510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.412
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1018P)²+2.5022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                14050
_reflns_number_total             22510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9923686_2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C109.50 H96 Cl6.60 Fe2 N2 O10'
_cod_database_code               4116570
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 1.53580(3) 0.48599(3) 0.949868(17) 0.02464(12) Uani 1 1 d . . .
Fe2 Fe 0.51207(3) -0.03742(3) 0.448867(17) 0.02579(12) Uani 1 1 d . . .
N1P N 1.6555(2) 0.56749(19) 0.90662(11) 0.0301(6) Uani 1 1 d . . .
N1Q N 0.4389(2) -0.16335(19) 0.39728(11) 0.0303(6) Uani 1 1 d . . .
O1A O 1.50001(16) 0.39056(15) 0.88791(9) 0.0295(5) Uani 1 1 d . . .
O1B O 1.62191(16) 0.43357(16) 0.99811(9) 0.0295(5) Uani 1 1 d . . .
O1 O 1.4335(2) 0.4106(2) 0.99333(11) 0.0290(6) Uani 1 1 d . . .
O2B O 1.56110(16) 0.44973(16) 1.07805(9) 0.0288(5) Uani 1 1 d . . .
O2A O 1.35366(19) 0.28710(19) 0.90469(10) 0.0477(7) Uani 1 1 d . . .
O1D O 0.60737(16) -0.00374(16) 0.39434(9) 0.0316(5) Uani 1 1 d . . .
O1C O 0.42620(17) 0.03538(16) 0.42046(9) 0.0325(5) Uani 1 1 d . . .
O2C O 0.59019(17) -0.09977(16) 0.49800(9) 0.0318(5) Uani 1 1 d . . .
O2 O 0.4209(2) -0.07947(17) 0.50456(10) 0.0312(5) Uani 1 1 d . . .
O2D O 0.7331(2) 0.1212(2) 0.43308(11) 0.0631(9) Uani 1 1 d . . .
C1P C 1.6467(3) 0.6302(3) 0.87178(16) 0.0439(9) Uani 1 1 d . . .
H1PA H 1.5857 0.6380 0.8664 0.053 Uiso 1 1 calc R . .
C1T C 1.8730(4) 0.8003(5) 0.7809(3) 0.108(3) Uani 1 1 d . . .
H1TA H 1.8244 0.7586 0.7532 0.161 Uiso 1 1 calc R . .
H1TB H 1.9312 0.8390 0.7639 0.161 Uiso 1 1 calc R . .
H1TC H 1.8459 0.8430 0.7993 0.161 Uiso 1 1 calc R . .
C1B C 1.2150(4) 0.0773(4) 1.0723(3) 0.0895(19) Uani 1 1 d . . .
H1BA H 1.1923 0.0534 1.1071 0.134 Uiso 1 1 calc R . .
H1BB H 1.1987 0.0230 1.0454 0.134 Uiso 1 1 calc R . .
H1BC H 1.1834 0.1217 1.0602 0.134 Uiso 1 1 calc R . .
C1A C 1.1253(4) 0.5003(5) 0.7634(2) 0.0840(17) Uani 1 1 d . . .
H1AA H 1.1615 0.5652 0.7798 0.126 Uiso 1 1 calc R . .
H1AB H 1.0660 0.4708 0.7817 0.126 Uiso 1 1 calc R . .
H1AC H 1.1078 0.5042 0.7249 0.126 Uiso 1 1 calc R . .
C2P C 1.7222(3) 0.6845(3) 0.84300(16) 0.0462(10) Uani 1 1 d . . .
H2PA H 1.7115 0.7274 0.8181 0.055 Uiso 1 1 calc R . .
C2B C 1.3252(3) 0.1299(3) 1.0789(2) 0.0578(12) Uani 1 1 d . . .
C2A C 1.1883(4) 0.4397(4) 0.76897(18) 0.0610(12) Uani 1 1 d . . .
C2T C 1.9466(4) 0.6751(4) 0.7934(2) 0.0810(17) Uani 1 1 d . . .
H2TA H 1.8997 0.6326 0.7652 0.121 Uiso 1 1 calc R . .
H2TB H 1.9647 0.6362 0.8202 0.121 Uiso 1 1 calc R . .
H2TC H 2.0048 0.7155 0.7771 0.121 Uiso 1 1 calc R . .
C3P C 1.8122(3) 0.6775(3) 0.84987(14) 0.0402(9) Uani 1 1 d . . .
C3B C 1.3779(3) 0.1399(3) 1.1286(2) 0.0598(12) Uani 1 1 d . . .
H3BA H 1.3449 0.1117 1.1588 0.072 Uiso 1 1 calc R . .
C3T C 1.9777(3) 0.8048(4) 0.8652(2) 0.0651(13) Uani 1 1 d . . .
H3TA H 1.9516 0.8483 0.8835 0.098 Uiso 1 1 calc R . .
H3TB H 2.0360 0.8426 0.8479 0.098 Uiso 1 1 calc R . .
H3TC H 1.9948 0.7649 0.8916 0.098 Uiso 1 1 calc R . .
C3A C 1.1536(4) 0.3433(4) 0.7493(2) 0.0703(14) Uani 1 1 d . . .
H3AA H 1.0890 0.3153 0.7327 0.084 Uiso 1 1 calc R . .
C4B C 1.4783(3) 0.1903(3) 1.13527(17) 0.0479(10) Uani 1 1 d . . .
H4BA H 1.5129 0.1962 1.1698 0.057 Uiso 1 1 calc R . .
C4T C 1.9001(3) 0.7395(3) 0.82153(16) 0.0523(11) Uani 1 1 d . . .
C4A C 1.2111(3) 0.2882(3) 0.75372(19) 0.0593(12) Uani 1 1 d . . .
H4AA H 1.1849 0.2226 0.7406 0.071 Uiso 1 1 calc R . .
C4P C 1.8210(3) 0.6128(4) 0.88663(19) 0.0603(13) Uani 1 1 d . . .
H4PA H 1.8819 0.6051 0.8936 0.072 Uiso 1 1 calc R . .
C5A C 1.3067(3) 0.3268(3) 0.77693(14) 0.0414(9) Uani 1 1 d . . .
C5B C 1.5278(3) 0.2321(2) 1.09106(14) 0.0359(8) Uani 1 1 d . . .
C5P C 1.7420(3) 0.5591(3) 0.91332(18) 0.0531(11) Uani 1 1 d . . .
H5PA H 1.7501 0.5140 0.9376 0.064 Uiso 1 1 calc R . .
C6B C 1.4748(3) 0.2208(3) 1.04092(15) 0.0399(8) Uani 1 1 d . . .
H6BA H 1.5074 0.2476 1.0103 0.048 Uiso 1 1 calc R . .
C6A C 1.3415(3) 0.4226(3) 0.79668(14) 0.0416(9) Uani 1 1 d . . .
H6AA H 1.4063 0.4509 0.8130 0.050 Uiso 1 1 calc R . .
C7B C 1.3748(3) 0.1707(3) 1.03517(18) 0.0490(10) Uani 1 1 d . . .
H7BA H 1.3399 0.1644 1.0007 0.059 Uiso 1 1 calc R . .
C7A C 1.2828(3) 0.4771(3) 0.79287(16) 0.0511(10) Uani 1 1 d . . .
H7AA H 1.3081 0.5421 0.8071 0.061 Uiso 1 1 calc R . .
C8B C 1.6346(3) 0.2850(3) 1.09758(14) 0.0354(8) Uani 1 1 d . . .
C8A C 1.3675(3) 0.2649(2) 0.77869(14) 0.0383(8) Uani 1 1 d . . .
C9B C 1.6949(3) 0.2439(3) 1.12339(17) 0.0473(10) Uani 1 1 d . . .
H9BA H 1.6666 0.1840 1.1391 0.057 Uiso 1 1 calc R . .
C9A C 1.3655(3) 0.2099(3) 0.73123(15) 0.0462(10) Uani 1 1 d . . .
H9AA H 1.3294 0.2160 0.6992 0.055 Uiso 1 1 calc R . .
C10B C 1.7948(3) 0.2874(3) 1.12685(18) 0.0528(11) Uani 1 1 d . . .
H10A H 1.8346 0.2573 1.1444 0.063 Uiso 1 1 calc R . .
C10A C 1.4152(3) 0.1469(3) 0.73029(16) 0.0518(11) Uani 1 1 d . . .
H10B H 1.4145 0.1111 0.6977 0.062 Uiso 1 1 calc R . .
C11A C 1.4660(3) 0.1366(3) 0.77716(16) 0.0457(9) Uani 1 1 d . . .
H11A H 1.4982 0.0917 0.7768 0.055 Uiso 1 1 calc R . .
C11B C 1.8368(3) 0.3751(3) 1.10470(17) 0.0481(10) Uani 1 1 d . . .
H11B H 1.9058 0.4042 1.1064 0.058 Uiso 1 1 calc R . .
C12B C 1.7797(3) 0.4215(3) 1.07989(15) 0.0361(8) Uani 1 1 d . . .
C12A C 1.4709(3) 0.1914(2) 0.82547(14) 0.0373(8) Uani 1 1 d . . .
C13B C 1.6790(2) 0.3757(2) 1.07572(13) 0.0314(7) Uani 1 1 d . . .
C13A C 1.4225(2) 0.2569(2) 0.82548(13) 0.0325(7) Uani 1 1 d . . .
C14B C 1.6148(2) 0.4232(2) 1.04851(13) 0.0283(7) Uani 1 1 d . . .
C14A C 1.4235(2) 0.3141(2) 0.87719(13) 0.0304(7) Uani 1 1 d . . .
C15A C 1.5257(3) 0.1731(3) 0.87428(15) 0.0399(8) Uani 1 1 d . . .
C15B C 1.8285(3) 0.5205(3) 1.06090(15) 0.0389(8) Uani 1 1 d . . .
C16A C 1.5024(3) 0.0791(3) 0.88998(18) 0.0504(10) Uani 1 1 d . . .
H16A H 1.4490 0.0288 0.8713 0.061 Uiso 1 1 calc R . .
C16B C 1.9081(3) 0.5404(3) 1.0296(2) 0.0566(12) Uani 1 1 d . . .
H16B H 1.9284 0.4897 1.0181 0.068 Uiso 1 1 calc R . .
C17B C 1.9572(3) 0.6328(3) 1.0155(2) 0.0624(13) Uani 1 1 d . . .
H17A H 2.0112 0.6444 0.9944 0.075 Uiso 1 1 calc R . .
C17A C 1.5560(4) 0.0580(3) 0.93242(19) 0.0581(12) Uani 1 1 d . . .
H17B H 1.5380 -0.0065 0.9426 0.070 Uiso 1 1 calc R . .
C18A C 1.6346(4) 0.1282(3) 0.96012(17) 0.0548(11) Uani 1 1 d . . .
C18B C 1.9304(3) 0.7088(3) 1.03090(18) 0.0506(10) Uani 1 1 d . . .
C19B C 1.8491(3) 0.6881(3) 1.05993(16) 0.0458(9) Uani 1 1 d . . .
H19A H 1.8270 0.7384 1.0697 0.055 Uiso 1 1 calc R . .
C19A C 1.6575(3) 0.2226(3) 0.94501(17) 0.0531(11) Uani 1 1 d . . .
H19B H 1.7105 0.2727 0.9642 0.064 Uiso 1 1 calc R . .
C20B C 1.7994(3) 0.5962(3) 1.07512(15) 0.0399(8) Uani 1 1 d . . .
H20A H 1.7447 0.5848 1.0955 0.048 Uiso 1 1 calc R . .
C20A C 1.6045(3) 0.2446(3) 0.90252(16) 0.0445(9) Uani 1 1 d . . .
H20B H 1.6222 0.3092 0.8926 0.053 Uiso 1 1 calc R . .
C21B C 1.9873(4) 0.8117(3) 1.0175(2) 0.0669(13) Uani 1 1 d . . .
H21A H 2.0421 0.8127 0.9970 0.100 Uiso 1 1 calc R . .
H21B H 2.0120 0.8523 1.0511 0.100 Uiso 1 1 calc R . .
H21C H 1.9444 0.8363 0.9956 0.100 Uiso 1 1 calc R . .
C21A C 1.6951(4) 0.1049(4) 1.0059(2) 0.0779(16) Uani 1 1 d . . .
H21D H 1.6685 0.0357 1.0110 0.117 Uiso 1 1 calc R . .
H21E H 1.6930 0.1408 1.0394 0.117 Uiso 1 1 calc R . .
H21F H 1.7626 0.1233 0.9968 0.117 Uiso 1 1 calc R . .
C1Q C 0.3650(3) -0.1713(3) 0.36098(17) 0.0487(10) Uani 1 1 d . . .
H1QA H 0.3401 -0.1207 0.3602 0.058 Uiso 1 1 calc R . .
C1C C 0.9333(4) 0.3239(4) 0.6129(3) 0.0907(19) Uani 1 1 d . . .
H1CB H 0.9269 0.3465 0.5767 0.136 Uiso 1 1 calc R . .
H1CC H 1.0025 0.3436 0.6255 0.136 Uiso 1 1 calc R . .
H1CD H 0.9008 0.3519 0.6380 0.136 Uiso 1 1 calc R . .
C1D C 0.9020(8) -0.2169(8) 0.5067(3) 0.178(5) Uani 1 1 d . . .
H1DA H 0.9729 -0.1978 0.5128 0.267 Uiso 1 1 calc R . .
H1DB H 0.8738 -0.2843 0.4926 0.267 Uiso 1 1 calc R . .
H1DC H 0.8752 -0.2097 0.5409 0.267 Uiso 1 1 calc R . .
C2Q C 0.3230(3) -0.2500(3) 0.32445(18) 0.0546(11) Uani 1 1 d . . .
H2QA H 0.2710 -0.2520 0.2990 0.066 Uiso 1 1 calc R . .
C2U C 0.3128(4) -0.4139(3) 0.28409(18) 0.0658(14) Uani 1 1 d . . .
C2C C 0.8867(3) 0.2152(3) 0.6106(2) 0.0599(12) Uani 1 1 d . . .
C2D C 0.8776(6) -0.1535(7) 0.4658(3) 0.118(3) Uani 1 1 d . . .
C3Q C 0.3559(3) -0.3256(3) 0.32475(15) 0.0457(10) Uani 1 1 d . A .
C3C C 0.8868(3) 0.1642(4) 0.6563(2) 0.0643(13) Uani 1 1 d . . .
H3CA H 0.9179 0.1980 0.6897 0.077 Uiso 1 1 calc R . .
C3D C 0.9495(6) -0.0821(9) 0.4430(4) 0.155(4) Uani 1 1 d . . .
H3DA H 1.0156 -0.0723 0.4535 0.185 Uiso 1 1 calc R . .
C4Q C 0.4314(4) -0.3166(3) 0.36282(17) 0.0542(11) Uani 1 1 d . . .
H4QA H 0.4573 -0.3663 0.3647 0.065 Uiso 1 1 calc R A .
C4C C 0.8426(3) 0.0652(3) 0.65425(18) 0.0558(11) Uani 1 1 d . . .
H4CA H 0.8429 0.0324 0.6864 0.067 Uiso 1 1 calc R . .
C4D C 0.9296(4) -0.0245(7) 0.4056(3) 0.114(3) Uani 1 1 d . . .
H4DA H 0.9815 0.0249 0.3915 0.137 Uiso 1 1 calc R . .
C5C C 0.7975(3) 0.0126(3) 0.60617(17) 0.0452(9) Uani 1 1 d . . .
C5Q C 0.4700(3) -0.2366(3) 0.39830(16) 0.0468(10) Uani 1 1 d . A .
H5QA H 0.5210 -0.2337 0.4246 0.056 Uiso 1 1 calc R . .
C5D C 0.8327(3) -0.0385(4) 0.38808(18) 0.0610(12) Uani 1 1 d . . .
C6C C 0.7991(3) 0.0640(3) 0.55969(17) 0.0446(9) Uani 1 1 d . . .
H6CA H 0.7706 0.0304 0.5259 0.053 Uiso 1 1 calc R . .
C6D C 0.7597(3) -0.1093(3) 0.41162(18) 0.0561(11) Uani 1 1 d . . .
H6DA H 0.6935 -0.1194 0.4010 0.067 Uiso 1 1 calc R . .
C7C C 0.8420(3) 0.1633(3) 0.56277(19) 0.0523(10) Uani 1 1 d . . .
H7CA H 0.8406 0.1968 0.5310 0.063 Uiso 1 1 calc R . .
C7D C 0.7809(5) -0.1653(5) 0.4501(2) 0.0843(18) Uani 1 1 d . . .
H7DA H 0.7295 -0.2122 0.4660 0.101 Uiso 1 1 calc R . .
C8C C 0.7509(3) -0.0945(3) 0.60415(15) 0.0410(9) Uani 1 1 d . . .
C8D C 0.8130(3) 0.0178(3) 0.34379(16) 0.0498(10) Uani 1 1 d . . .
C9D C 0.8650(3) 0.0250(3) 0.29708(19) 0.0606(13) Uani 1 1 d . . .
H9DA H 0.9119 -0.0049 0.2953 0.073 Uiso 1 1 calc R . .
C9C C 0.8010(3) -0.1480(4) 0.62932(18) 0.0563(11) Uani 1 1 d . . .
H9CA H 0.8629 -0.1159 0.6486 0.068 Uiso 1 1 calc R . .
C10C C 0.7608(4) -0.2470(4) 0.6262(2) 0.0630(13) Uani 1 1 d . . .
H10C H 0.7957 -0.2827 0.6430 0.076 Uiso 1 1 calc R . .
C10D C 0.8479(3) 0.0750(3) 0.25438(18) 0.0639(14) Uani 1 1 d . . .
H10D H 0.8837 0.0800 0.2235 0.077 Uiso 1 1 calc R . .
C11C C 0.6704(4) -0.2953(3) 0.59896(18) 0.0578(12) Uani 1 1 d . . .
H11C H 0.6441 -0.3636 0.5971 0.069 Uiso 1 1 calc R . .
C11D C 0.7803(3) 0.1172(3) 0.25588(17) 0.0590(12) Uani 1 1 d . . .
H11D H 0.7692 0.1508 0.2258 0.071 Uiso 1 1 calc R . .
C12C C 0.6172(3) -0.2446(3) 0.57405(15) 0.0433(9) Uani 1 1 d . . .
C12D C 0.7268(3) 0.1124(3) 0.30084(15) 0.0462(10) Uani 1 1 d . . .
C13C C 0.6590(3) -0.1435(3) 0.57720(14) 0.0383(8) Uani 1 1 d . . .
C13D C 0.7446(3) 0.0623(3) 0.34467(15) 0.0407(9) Uani 1 1 d . . .
C14D C 0.6930(3) 0.0625(3) 0.39544(14) 0.0365(8) Uani 1 1 d . . .
C14C C 0.6029(2) -0.0882(2) 0.54938(13) 0.0307(7) Uani 1 1 d . . .
C15D C 0.6547(3) 0.1618(3) 0.29954(15) 0.0496(10) Uani 1 1 d . . .
C15C C 0.5188(3) -0.2982(3) 0.54704(16) 0.0443(9) Uani 1 1 d . . .
C16C C 0.5043(4) -0.3740(3) 0.50863(18) 0.0556(11) Uani 1 1 d . . .
H16C H 0.5581 -0.3908 0.4999 0.067 Uiso 1 1 calc R . .
C16D C 0.6853(4) 0.2585(3) 0.2902(2) 0.0708(14) Uani 1 1 d . . .
H16D H 0.7526 0.2932 0.2876 0.085 Uiso 1 1 calc R . .
C17C C 0.4128(4) -0.4247(3) 0.48318(18) 0.0600(12) Uani 1 1 d . . .
H17C H 0.4048 -0.4759 0.4572 0.072 Uiso 1 1 calc R . .
C17D C 0.6212(5) 0.3057(4) 0.2845(2) 0.0839(17) Uani 1 1 d . . .
H17D H 0.6450 0.3722 0.2779 0.101 Uiso 1 1 calc R . .
C18C C 0.3327(4) -0.4025(3) 0.49481(18) 0.0558(11) Uani 1 1 d . . .
C18D C 0.5226(5) 0.2588(4) 0.28804(18) 0.0717(15) Uani 1 1 d . . .
C19D C 0.4912(4) 0.1622(4) 0.29860(17) 0.0631(13) Uani 1 1 d . . .
H19C H 0.4240 0.1281 0.3021 0.076 Uiso 1 1 calc R . .
C19C C 0.3469(3) -0.3271(3) 0.53297(17) 0.0517(10) Uani 1 1 d . . .
H19D H 0.2928 -0.3107 0.5416 0.062 Uiso 1 1 calc R . .
C20C C 0.4378(3) -0.2757(3) 0.55850(16) 0.0464(10) Uani 1 1 d . . .
H20C H 0.4454 -0.2242 0.5842 0.056 Uiso 1 1 calc R . .
C20D C 0.5569(3) 0.1142(3) 0.30410(16) 0.0523(11) Uani 1 1 d . . .
H20D H 0.5337 0.0478 0.3111 0.063 Uiso 1 1 calc R . .
C21C C 0.2328(4) -0.4585(4) 0.4668(2) 0.0834(17) Uani 1 1 d . . .
H21G H 0.2371 -0.5083 0.4414 0.125 Uiso 1 1 calc R . .
H21H H 0.2087 -0.4146 0.4469 0.125 Uiso 1 1 calc R . .
H21I H 0.1880 -0.4887 0.4939 0.125 Uiso 1 1 calc R . .
C21D C 0.4527(6) 0.3110(5) 0.2810(3) 0.106(2) Uani 1 1 d . . .
H21J H 0.4885 0.3782 0.2738 0.160 Uiso 1 1 calc R . .
H21K H 0.4194 0.3088 0.3140 0.160 Uiso 1 1 calc R . .
H21L H 0.4044 0.2801 0.2504 0.160 Uiso 1 1 calc R . .
C1X C 0.2453(16) -0.4056(8) 0.2413(6) 0.127(10) Uani 0.536(15) 1 d P A 1
H1XA H 0.1897 -0.3970 0.2571 0.190 Uiso 0.536(15) 1 calc PR A 1
H1XB H 0.2224 -0.4642 0.2172 0.190 Uiso 0.536(15) 1 calc PR A 1
H1XC H 0.2781 -0.3500 0.2206 0.190 Uiso 0.536(15) 1 calc PR A 1
C2X C 0.4061(11) -0.4247(11) 0.2549(7) 0.123(9) Uani 0.536(15) 1 d P A 1
H2XA H 0.4670 -0.3807 0.2739 0.185 Uiso 0.536(15) 1 calc PR A 1
H2XB H 0.4027 -0.4086 0.2170 0.185 Uiso 0.536(15) 1 calc PR A 1
H2XC H 0.4038 -0.4910 0.2565 0.185 Uiso 0.536(15) 1 calc PR A 1
C3X C 0.2778(16) -0.5025(12) 0.3139(8) 0.091(7) Uani 0.536(15) 1 d P A 1
H3XA H 0.2201 -0.5045 0.3319 0.136 Uiso 0.536(15) 1 calc PR A 1
H3XB H 0.3292 -0.5027 0.3410 0.136 Uiso 0.536(15) 1 calc PR A 1
H3XC H 0.2609 -0.5589 0.2884 0.136 Uiso 0.536(15) 1 calc PR A 1
C1Y C 0.1912(10) -0.4433(10) 0.2846(8) 0.107(7) Uani 0.464(15) 1 d P A 2
H1YA H 0.1778 -0.4041 0.3133 0.160 Uiso 0.464(15) 1 calc PR A 2
H1YB H 0.1608 -0.5115 0.2913 0.160 Uiso 0.464(15) 1 calc PR A 2
H1YC H 0.1644 -0.4312 0.2495 0.160 Uiso 0.464(15) 1 calc PR A 2
C2Y C 0.3331(13) -0.3784(10) 0.2291(5) 0.087(6) Uani 0.464(15) 1 d P A 2
H2YA H 0.2849 -0.3509 0.2164 0.130 Uiso 0.464(15) 1 calc PR A 2
H2YB H 0.3294 -0.4321 0.2040 0.130 Uiso 0.464(15) 1 calc PR A 2
H2YC H 0.3985 -0.3289 0.2307 0.130 Uiso 0.464(15) 1 calc PR A 2
C3Y C 0.332(3) -0.4940(15) 0.2999(11) 0.18(2) Uani 0.464(15) 1 d P A 2
H3YA H 0.2847 -0.5292 0.3245 0.269 Uiso 0.464(15) 1 calc PR A 2
H3YB H 0.3980 -0.4734 0.3184 0.269 Uiso 0.464(15) 1 calc PR A 2
H3YC H 0.3282 -0.5361 0.2678 0.269 Uiso 0.464(15) 1 calc PR A 2
C10S C 0.0862(5) -0.3005(5) 0.6004(3) 0.0959(19) Uiso 1 1 d . . .
Cl11 Cl 0.0415(4) -0.3779(5) 0.5429(3) 0.0777(18) Uiso 0.390(14) 1 d P . .
Cl12 Cl 0.0216(4) -0.3443(7) 0.6576(2) 0.094(2) Uiso 0.390(14) 1 d P . .
Cl13 Cl 0.0459(4) -0.3997(5) 0.5536(3) 0.088(2) Uiso 0.423(15) 1 d P . .
Cl14 Cl 0.0100(4) -0.3089(7) 0.6518(2) 0.083(2) Uiso 0.423(15) 1 d P . .
Cl15 Cl 0.0804(12) -0.4162(12) 0.5910(8) 0.159(7) Uiso 0.184(7) 1 d P . .
Cl16 Cl -0.0047(8) -0.2830(9) 0.6417(5) 0.089(4) Uiso 0.184(7) 1 d P . .
C20S C 0.1936(4) 0.0977(4) 0.8498(2) 0.0776(15) Uiso 1 1 d . . .
Cl21 Cl 0.0612(4) 0.0851(3) 0.8292(3) 0.0783(14) Uiso 0.443(11) 1 d P B 3
Cl22 Cl 0.1979(4) 0.0349(5) 0.9005(2) 0.0949(18) Uiso 0.443(11) 1 d P B 3
Cl23 Cl 0.0754(3) 0.0760(3) 0.8439(2) 0.0769(11) Uiso 0.557(11) 1 d P B 4
Cl24 Cl 0.2201(3) 0.0053(3) 0.89224(13) 0.0811(13) Uiso 0.557(11) 1 d P B 4
C30S C 0.2824(10) -0.5943(10) 0.6404(5) 0.070(4) Uiso 0.419(9) 1 d P . .
Cl31 Cl 0.3956(4) -0.5392(4) 0.6105(2) 0.0868(18) Uiso 0.419(9) 1 d P C .
Cl32 Cl 0.2021(3) -0.5174(4) 0.61905(19) 0.0778(14) Uiso 0.419(9) 1 d P C .
C31S C 0.3118(11) -0.5174(11) 0.6337(6) 0.120(5) Uiso 0.581(9) 1 d P C 8
Cl33 Cl 0.4104(11) -0.5469(11) 0.6387(7) 0.203(6) Uiso 0.290(4) 1 d P C 8
Cl34 Cl 0.2198(11) -0.6098(11) 0.5928(6) 0.214(6) Uiso 0.290(4) 1 d P C 8
Cl35 Cl 0.3602(7) -0.5958(9) 0.6086(4) 0.136(3) Uiso 0.290(4) 1 d P C 8
Cl36 Cl 0.1991(5) -0.5518(8) 0.6105(3) 0.0846(18) Uiso 0.290(4) 1 d P C 8
C40S C 1.2576(13) -0.1327(13) 1.1737(7) 0.090(5) Uiso 0.385(7) 1 d P D 9
Cl42 Cl 1.2990(6) -0.0557(5) 1.2289(3) 0.125(3) Uiso 0.385(7) 1 d P D 9
Cl44 Cl 1.1339(12) -0.2406(13) 1.1461(7) 0.258(7) Uiso 0.385(7) 1 d P D 9
C94S C 1.1666(18) -0.1142(19) 1.1793(10) 0.191(8) Uiso 0.615(7) 1 d P D 10
C95S C 1.2441(13) -0.0828(10) 1.2138(6) 0.099(3) Uiso 0.615(7) 1 d P D 10
C93S C 1.1402(18) -0.200(2) 1.1722(11) 0.185(9) Uiso 0.615(7) 1 d P D 10
C90S C 1.1111(8) -0.3982(8) 1.1253(5) 0.091(3) Uiso 0.615(7) 1 d P D 10
C92S C 1.0811(17) -0.2987(17) 1.2064(10) 0.207(9) Uiso 0.615(7) 1 d P D 10
C91S C 1.0795(17) -0.346(2) 1.1454(10) 0.204(9) Uiso 0.615(7) 1 d P D 10
H1 H 1.401(3) 0.392(4) 0.982(2) 0.040(18) Uiso 1 1 d . . .
H2 H 0.373(3) -0.094(3) 0.505(2) 0.054(16) Uiso 1 1 d . . .
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'
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
O1 Fe1 O1 86.58(12) . 2_867
O1 Fe1 O1A 95.52(11) . .
O1 Fe1 O1A 174.01(11) 2_867 .
O1 Fe1 O1B 83.67(11) . .
O1 Fe1 O1B 85.77(11) 2_867 .
O1A Fe1 O1B 100.02(9) . .
O1 Fe1 O2B 86.43(11) . 2_867
O1 Fe1 O2B 80.99(11) 2_867 2_867
O1A Fe1 O2B 93.53(9) . 2_867
O1B Fe1 O2B 163.90(8) . 2_867
O1 Fe1 N1P 175.82(13) . .
O1 Fe1 N1P 92.03(11) 2_867 .
O1A Fe1 N1P 86.25(10) . .
O1B Fe1 N1P 92.30(10) . .
O2B Fe1 N1P 97.25(10) 2_867 .
O1 Fe1 Fe1 43.40(8) . 2_867
O1 Fe1 Fe1 43.18(8) 2_867 2_867
O1A Fe1 Fe1 138.63(7) . 2_867
O1B Fe1 Fe1 82.74(6) . 2_867
O2B Fe1 Fe1 81.35(6) 2_867 2_867
N1P Fe1 Fe1 135.08(8) . 2_867
O2 Fe2 O2 87.17(11) 2_656 .
O2 Fe2 O1D 94.63(10) 2_656 .
O2 Fe2 O1D 175.32(11) . .
O2 Fe2 O1C 84.57(11) 2_656 .
O2 Fe2 O1C 86.01(10) . .
O1D Fe2 O1C 98.45(9) . .
O2 Fe2 O2C 85.39(10) 2_656 .
O2 Fe2 O2C 81.53(10) . .
O1D Fe2 O2C 94.30(9) . .
O1C Fe2 O2C 164.35(9) . .
O2 Fe2 N1Q 179.18(11) 2_656 .
O2 Fe2 N1Q 93.28(10) . .
O1D Fe2 N1Q 84.97(10) . .
O1C Fe2 N1Q 94.77(10) . .
O2C Fe2 N1Q 95.36(10) . .
O2 Fe2 Fe2 43.59(7) 2_656 2_656
O2 Fe2 Fe2 43.58(7) . 2_656
O1D Fe2 Fe2 138.05(7) . 2_656
O1C Fe2 Fe2 83.49(6) . 2_656
O2C Fe2 Fe2 80.95(6) . 2_656
N1Q Fe2 Fe2 136.86(7) . 2_656
C5P N1P C1P 116.7(3) . .
C5P N1P Fe1 122.2(2) . .
C1P N1P Fe1 121.1(2) . .
C5Q N1Q C1Q 117.0(3) . .
C5Q N1Q Fe2 119.8(2) . .
C1Q N1Q Fe2 123.1(2) . .
C14A O1A Fe1 130.1(2) . .
C14B O1B Fe1 124.0(2) . .
Fe1 O1 Fe1 93.42(12) . 2_867
C14B O2B Fe1 124.6(2) . 2_867
C14D O1D Fe2 131.1(2) . .
C14C O1C Fe2 123.4(2) 2_656 .
C14C O2C Fe2 125.0(2) . .
Fe2 O2 Fe2 92.83(11) 2_656 .
N1P C1P C2P 123.1(4) . .
C3P C2P C1P 121.0(4) . .
C7B C2B C3B 118.3(4) . .
C7B C2B C1B 120.4(5) . .
C3B C2B C1B 121.2(5) . .
C7A C2A C3A 117.0(4) . .
C7A C2A C1A 121.8(5) . .
C3A C2A C1A 121.2(5) . .
C2P C3P C4P 115.6(3) . .
C2P C3P C4T 123.5(4) . .
C4P C3P C4T 120.8(4) . .
C2B C3B C4B 121.6(4) . .
C4A C3A C2A 121.4(5) . .
C3B C4B C5B 119.8(4) . .
C1T C4T C3P 112.0(4) . .
C1T C4T C2T 109.8(5) . .
C3P C4T C2T 110.0(4) . .
C1T C4T C3T 109.8(4) . .
C3P C4T C3T 108.3(3) . .
C2T C4T C3T 106.7(4) . .
C3A C4A C5A 121.3(4) . .
C3P C4P C5P 120.6(4) . .
C6A C5A C4A 117.5(4) . .
C6A C5A C8A 123.3(4) . .
C4A C5A C8A 119.2(4) . .
C6B C5B C4B 118.4(4) . .
C6B C5B C8B 121.3(3) . .
C4B C5B C8B 120.3(3) . .
N1P C5P C4P 123.1(4) . .
C7B C6B C5B 120.8(4) . .
C7A C6A C5A 120.8(4) . .
C2B C7B C6B 121.0(4) . .
C2A C7A C6A 121.9(4) . .
C9B C8B C13B 117.8(3) . .
C9B C8B C5B 119.9(3) . .
C13B C8B C5B 122.2(3) . .
C9A C8A C13A 119.1(4) . .
C9A C8A C5A 117.4(3) . .
C13A C8A C5A 123.4(3) . .
C10B C9B C8B 121.7(4) . .
C10A C9A C8A 121.1(4) . .
C9B C10B C11B 119.7(4) . .
C11A C10A C9A 119.4(3) . .
C10A C11A C12A 121.3(4) . .
C10B C11B C12B 121.1(4) . .
C13B C12B C11B 118.5(3) . .
C13B C12B C15B 122.4(3) . .
C11B C12B C15B 119.0(3) . .
C13A C12A C11A 118.7(3) . .
C13A C12A C15A 124.1(3) . .
C11A C12A C15A 117.1(3) . .
C12B C13B C8B 121.1(3) . .
C12B C13B C14B 120.0(3) . .
C8B C13B C14B 118.9(3) . .
C12A C13A C8A 120.3(3) . .
C12A C13A C14A 119.9(3) . .
C8A C13A C14A 119.6(3) . .
O2B C14B O1B 127.0(3) . .
O2B C14B C13B 117.2(3) . .
O1B C14B C13B 115.8(3) . .
O2A C14A O1A 125.3(3) . .
O2A C14A C13A 119.8(3) . .
O1A C14A C13A 114.9(3) . .
C20A C15A C16A 117.7(4) . .
C20A C15A C12A 122.9(3) . .
C16A C15A C12A 119.2(3) . .
C20B C15B C16B 117.5(4) . .
C20B C15B C12B 121.7(3) . .
C16B C15B C12B 120.7(3) . .
C17A C16A C15A 121.0(4) . .
C17B C16B C15B 120.7(4) . .
C16B C17B C18B 122.0(4) . .
C18A C17A C16A 121.5(4) . .
C17A C18A C19A 117.7(4) . .
C17A C18A C21A 121.7(5) . .
C19A C18A C21A 120.6(5) . .
C17B C18B C19B 117.1(4) . .
C17B C18B C21B 122.1(4) . .
C19B C18B C21B 120.8(4) . .
C20B C19B C18B 121.8(4) . .
C20A C19A C18A 121.3(4) . .
C19B C20B C15B 120.8(3) . .
C19A C20A C15A 120.7(4) . .
N1Q C1Q C2Q 122.8(4) . .
C3Q C2Q C1Q 120.4(4) . .
C3Y C2U C1X 129.9(12) . .
C3Y C2U C3X 35(2) . .
C1X C2U C3X 115.5(12) . .
C3Y C2U C2Y 120.5(14) . .
C1X C2U C2Y 51.4(9) . .
C3X C2U C2Y 143.0(9) . .
C3Y C2U C3Q 114.1(10) . .
C1X C2U C3Q 114.9(6) . .
C3X C2U C3Q 109.5(8) . .
C2Y C2U C3Q 106.9(5) . .
C3Y C2U C2X 68.0(15) . .
C1X C2U C2X 106.9(11) . .
C3X C2U C2X 102.8(11) . .
C2Y C2U C2X 60.3(8) . .
C3Q C2U C2X 106.0(5) . .
C3Y C2U C1Y 106.3(17) . .
C1X C2U C1Y 52.1(10) . .
C3X C2U C1Y 74.0(12) . .
C2Y C2U C1Y 103.5(10) . .
C3Q C2U C1Y 103.7(5) . .
C2X C2U C1Y 149.2(7) . .
C7C C2C C3C 117.6(4) . .
C7C C2C C1C 121.0(5) . .
C3C C2C C1C 121.4(5) . .
C3D C2D C7D 117.4(6) . .
C3D C2D C1D 121.5(8) . .
C7D C2D C1D 121.1(8) . .
C4Q C3Q C2Q 115.9(4) . .
C4Q C3Q C2U 121.7(4) . .
C2Q C3Q C2U 122.4(4) . .
C4C C3C C2C 121.2(4) . .
C4D C3D C2D 122.8(7) . .
C3Q C4Q C5Q 121.1(4) . .
C3C C4C C5C 121.4(4) . .
C3D C4D C5D 120.1(7) . .
C4C C5C C6C 117.4(4) . .
C4C C5C C8C 121.1(4) . .
C6C C5C C8C 121.6(4) . .
N1Q C5Q C4Q 122.8(4) . .
C6D C5D C4D 117.5(5) . .
C6D C5D C8D 123.2(4) . .
C4D C5D C8D 119.2(5) . .
C7C C6C C5C 120.4(4) . .
C7D C6D C5D 121.6(5) . .
C2C C7C C6C 122.0(4) . .
C6D C7D C2D 120.5(6) . .
C13C C8C C9C 118.7(4) . .
C13C C8C C5C 121.9(3) . .
C9C C8C C5C 119.3(4) . .
C13D C8D C9D 118.0(4) . .
C13D C8D C5D 123.8(3) . .
C9D C8D C5D 118.1(4) . .
C10D C9D C8D 120.3(4) . .
C10C C9C C8C 120.2(4) . .
C9C C10C C11C 121.0(4) . .
C11D C10D C9D 120.7(4) . .
C10C C11C C12C 120.7(4) . .
C10D C11D C12D 121.4(4) . .
C11C C12C C13C 118.0(4) . .
C11C C12C C15C 119.5(4) . .
C13C C12C C15C 122.5(3) . .
C13D C12D C11D 118.1(4) . .
C13D C12D C15D 123.8(3) . .
C11D C12D C15D 118.1(4) . .
C8C C13C C12C 121.4(3) . .
C8C C13C C14C 120.2(3) . .
C12C C13C C14C 118.3(3) . .
C8D C13D C12D 121.4(3) . .
C8D C13D C14D 119.5(4) . .
C12D C13D C14D 118.9(3) . .
O2D C14D O1D 125.7(3) . .
O2D C14D C13D 120.0(3) . .
O1D C14D C13D 114.3(3) . .
O1C C14C O2C 127.0(3) 2_656 .
O1C C14C C13C 116.9(3) 2_656 .
O2C C14C C13C 116.1(3) . .
C20D C15D C16D 117.6(5) . .
C20D C15D C12D 123.0(4) . .
C16D C15D C12D 119.3(4) . .
C16C C15C C20C 117.6(4) . .
C16C C15C C12C 120.4(4) . .
C20C C15C C12C 122.1(3) . .
C17C C16C C15C 120.9(4) . .
C17D C16D C15D 121.8(5) . .
C18C C17C C16C 121.3(4) . .
C16D C17D C18D 121.4(5) . .
C17C C18C C19C 117.9(4) . .
C17C C18C C21C 121.0(4) . .
C19C C18C C21C 121.1(5) . .
C17D C18D C19D 117.4(5) . .
C17D C18D C21D 121.0(6) . .
C19D C18D C21D 121.6(6) . .
C18D C19D C20D 120.9(5) . .
C20C C19C C18C 121.4(4) . .
C19C C20C C15C 120.9(4) . .
C15D C20D C19D 120.9(4) . .
Cl15 C10S Cl14 102.1(8) . .
Cl15 C10S Cl11 51.9(7) . .
Cl14 C10S Cl11 118.4(5) . .
Cl15 C10S Cl13 37.3(7) . .
Cl14 C10S Cl13 113.9(5) . .
Cl11 C10S Cl13 14.7(3) . .
Cl15 C10S Cl12 83.6(7) . .
Cl14 C10S Cl12 20.6(3) . .
Cl11 C10S Cl12 112.8(5) . .
Cl13 C10S Cl12 103.6(4) . .
Cl15 C10S Cl16 115.6(8) . .
Cl14 C10S Cl16 18.0(5) . .
Cl11 C10S Cl16 116.2(5) . .
Cl13 C10S Cl16 116.7(5) . .
Cl12 C10S Cl16 38.3(6) . .
Cl15 Cl11 C10S 62.9(7) . .
Cl14 Cl12 Cl16 7.0(10) . .
Cl14 Cl12 C10S 76.2(9) . .
Cl16 Cl12 C10S 73.2(6) . .
Cl14 Cl12 Cl15 118.4(10) . .
Cl16 Cl12 Cl15 113.1(7) . .
C10S Cl12 Cl15 46.9(5) . .
Cl15 Cl13 C10S 69.2(9) . .
Cl16 Cl14 Cl12 165(2) . .
Cl16 Cl14 C10S 90.1(14) . .
Cl12 Cl14 C10S 83.2(9) . .
Cl13 Cl15 Cl11 8.7(5) . .
Cl13 Cl15 C10S 73.4(10) . .
Cl11 Cl15 C10S 65.2(7) . .
Cl13 Cl15 Cl12 102.0(11) . .
Cl11 Cl15 Cl12 97.6(8) . .
C10S Cl15 Cl12 49.6(5) . .
Cl14 Cl16 Cl12 7.8(11) . .
Cl14 Cl16 C10S 71.9(14) . .
Cl12 Cl16 C10S 68.5(6) . .
Cl22 C20S Cl23 98.8(4) . .
Cl22 C20S Cl24 20.1(2) . .
Cl23 C20S Cl24 110.0(4) . .
Cl22 C20S Cl21 110.4(4) . .
Cl23 C20S Cl21 11.78(19) . .
Cl24 C20S Cl21 120.3(4) . .
C31S C30S Cl34 89.4(14) . .
C31S C30S Cl35 82.6(13) . .
Cl34 C30S Cl35 90.0(11) . .
C31S C30S Cl36 65.9(11) . .
Cl34 C30S Cl36 40.0(7) . .
Cl35 C30S Cl36 116.5(9) . .
C31S C30S Cl33 66.2(11) . .
Cl34 C30S Cl33 121.2(12) . .
Cl35 C30S Cl33 37.1(7) . .
Cl36 C30S Cl33 127.6(11) . .
C31S C30S Cl31 57.7(10) . .
Cl34 C30S Cl31 97.5(10) . .
Cl35 C30S Cl31 26.3(5) . .
Cl36 C30S Cl31 107.7(8) . .
Cl33 C30S Cl31 24.0(6) . .
C31S C30S Cl32 55.5(10) . .
Cl34 C30S Cl32 53.8(8) . .
Cl35 C30S Cl32 120.3(9) . .
Cl36 C30S Cl32 14.4(3) . .
Cl33 C30S Cl32 120.9(10) . .
Cl31 C30S Cl32 105.2(7) . .
Cl33 Cl31 Cl35 86.2(14) . .
Cl33 Cl31 C31S 86.8(14) . .
Cl35 Cl31 C31S 87.0(10) . .
Cl33 Cl31 C30S 75.5(14) . .
Cl35 Cl31 C30S 51.6(8) . .
C31S Cl31 C30S 37.2(6) . .
Cl33 Cl31 Cl34 110.2(14) . .
Cl35 Cl31 Cl34 51.1(8) . .
C31S Cl31 Cl34 46.8(7) . .
C30S Cl31 Cl34 35.1(5) . .
Cl36 Cl32 Cl34 13.2(11) . .
Cl36 Cl32 C31S 78.1(12) . .
Cl34 Cl32 C31S 66.1(7) . .
Cl36 Cl32 C30S 52.6(11) . .
Cl34 Cl32 C30S 44.6(6) . .
C31S Cl32 C30S 33.5(6) . .
C30S C31S Cl31 85.0(12) . .
C30S C31S Cl36 75.8(12) . .
Cl31 C31S Cl36 129.3(11) . .
C30S C31S Cl32 90.9(13) . .
Cl31 C31S Cl32 143.9(11) . .
Cl36 C31S Cl32 18.9(4) . .
C30S C31S Cl33 76.8(12) . .
Cl31 C31S Cl33 26.5(6) . .
Cl36 C31S Cl33 145.1(13) . .
Cl32 C31S Cl33 164.0(13) . .
C30S C31S Cl35 57.6(11) . .
Cl31 C31S Cl35 28.7(4) . .
Cl36 C31S Cl35 108.7(11) . .
Cl32 C31S Cl35 127.2(11) . .
Cl33 C31S Cl35 37.0(7) . .
C30S C31S Cl34 52.5(10) . .
Cl31 C31S Cl34 94.3(10) . .
Cl36 C31S Cl34 37.6(6) . .
Cl32 C31S Cl34 56.4(7) . .
Cl33 C31S Cl34 107.6(11) . .
Cl35 C31S Cl34 71.0(9) . .
Cl31 Cl33 Cl35 49.7(11) . .
Cl31 Cl33 C31S 66.7(13) . .
Cl35 Cl33 C31S 73.1(11) . .
Cl31 Cl33 C30S 80.5(15) . .
Cl35 Cl33 C30S 54.7(10) . .
C31S Cl33 C30S 37.0(7) . .
Cl36 Cl34 C30S 85.0(13) . .
Cl36 Cl34 Cl32 6.3(5) . .
C30S Cl34 Cl32 81.6(10) . .
Cl36 Cl34 C31S 63.2(10) . .
C30S Cl34 C31S 38.1(7) . .
Cl32 Cl34 C31S 57.4(7) . .
Cl36 Cl34 Cl35 115.8(12) . .
C30S Cl34 Cl35 45.7(7) . .
Cl32 Cl34 Cl35 109.9(8) . .
C31S Cl34 Cl35 52.7(7) . .
Cl36 Cl34 Cl31 100.2(10) . .
C30S Cl34 Cl31 47.4(7) . .
Cl32 Cl34 Cl31 94.0(7) . .
C31S Cl34 Cl31 38.9(6) . .
Cl35 Cl34 Cl31 18.4(3) . .
Cl31 Cl35 Cl33 44.1(10) . .
Cl31 Cl35 C30S 102.2(11) . .
Cl33 Cl35 C30S 88.3(12) . .
Cl31 Cl35 C31S 64.3(9) . .
Cl33 Cl35 C31S 69.8(11) . .
C30S Cl35 C31S 39.8(7) . .
Cl31 Cl35 Cl34 110.6(10) . .
Cl33 Cl35 Cl34 125.3(12) . .
C30S Cl35 Cl34 44.2(7) . .
C31S Cl35 Cl34 56.3(7) . .
Cl32 Cl36 Cl34 160.5(16) . .
Cl32 Cl36 C31S 83.0(12) . .
Cl34 Cl36 C31S 79.2(11) . .
Cl32 Cl36 C30S 113.1(13) . .
Cl34 Cl36 C30S 55.0(9) . .
C31S Cl36 C30S 38.3(6) . .
Cl42 C40S Cl44 137.5(12) . .
C93S C94S C95S 110(2) . .
C94S C95S C93S 33.5(12) . .
C94S C93S C92S 137(3) . .
C94S C93S C95S 36.9(15) . .
C92S C93S C95S 119.2(18) . .
C91S C92S C93S 77.3(18) . .
C90S C91S C92S 137(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.949(3) .
Fe1 O1 1.957(3) 2_867
Fe1 O1A 1.966(2) .
Fe1 O1B 2.055(2) .
Fe1 O2B 2.082(2) 2_867
Fe1 N1P 2.136(3) .
Fe1 Fe1 2.8433(8) 2_867
Fe2 O2 1.955(2) 2_656
Fe2 O2 1.955(2) .
Fe2 O1D 1.965(2) .
Fe2 O1C 2.048(2) .
Fe2 O2C 2.081(2) .
Fe2 N1Q 2.127(3) .
Fe2 Fe2 2.8323(8) 2_656
N1P C5P 1.327(5) .
N1P C1P 1.328(5) .
N1Q C5Q 1.327(5) .
N1Q C1Q 1.334(5) .
O1A C14A 1.289(4) .
O1B C14B 1.272(4) .
O1 Fe1 1.957(3) 2_867
O2B C14B 1.267(4) .
O2B Fe1 2.081(2) 2_867
O2A C14A 1.228(4) .
O1D C14D 1.294(4) .
O1C C14C 1.269(4) 2_656
O2C C14C 1.272(4) .
O2 Fe2 1.955(2) 2_656
O2D C14D 1.218(4) .
C1P C2P 1.382(5) .
C1T C4T 1.504(7) .
C1B C2B 1.526(6) .
C1A C2A 1.513(7) .
C2P C3P 1.368(5) .
C2B C7B 1.384(6) .
C2B C3B 1.385(7) .
C2A C7A 1.384(7) .
C2A C3A 1.398(7) .
C2T C4T 1.539(7) .
C3P C4P 1.383(6) .
C3P C4T 1.531(5) .
C3B C4B 1.396(6) .
C3T C4T 1.546(6) .
C3A C4A 1.378(7) .
C4B C5B 1.399(5) .
C4A C5A 1.393(6) .
C4P C5P 1.383(5) .
C5A C6A 1.391(5) .
C5A C8A 1.499(5) .
C5B C6B 1.394(5) .
C5B C8B 1.483(5) .
C6B C7B 1.390(6) .
C6A C7A 1.386(6) .
C8B C9B 1.384(5) .
C8B C13B 1.420(5) .
C8A C9A 1.404(5) .
C8A C13A 1.403(5) .
C9B C10B 1.377(6) .
C9A C10A 1.384(6) .
C10B C11B 1.382(6) .
C10A C11A 1.382(6) .
C11A C12A 1.410(5) .
C11B C12B 1.394(5) .
C12B C13B 1.391(5) .
C12B C15B 1.501(5) .
C12A C13A 1.402(5) .
C12A C15A 1.496(5) .
C13B C14B 1.509(5) .
C13A C14A 1.512(4) .
C15A C20A 1.388(5) .
C15A C16A 1.394(5) .
C15B C20B 1.387(5) .
C15B C16B 1.400(5) .
C16A C17A 1.385(6) .
C16B C17B 1.379(6) .
C17B C18B 1.379(6) .
C17A C18A 1.373(7) .
C18A C19A 1.395(6) .
C18A C21A 1.522(6) .
C18B C19B 1.386(6) .
C18B C21B 1.524(6) .
C19B C20B 1.383(5) .
C19A C20A 1.388(6) .
C1Q C2Q 1.383(5) .
C1C C2C 1.514(7) .
C1D C2D 1.520(9) .
C2Q C3Q 1.377(6) .
C2U C3Y 1.39(3) .
C2U C1X 1.444(13) .
C2U C3X 1.479(17) .
C2U C2Y 1.492(13) .
C2U C3Q 1.542(5) .
C2U C2X 1.652(13) .
C2U C1Y 1.690(15) .
C2C C7C 1.380(6) .
C2C C3C 1.386(7) .
C2D C3D 1.377(12) .
C2D C7D 1.399(9) .
C3Q C4Q 1.375(6) .
C3C C4C 1.382(7) .
C3D C4D 1.371(10) .
C4Q C5Q 1.376(5) .
C4C C5C 1.390(6) .
C4D C5D 1.404(7) .
C5C C6C 1.403(6) .
C5C C8C 1.493(6) .
C5D C6D 1.390(6) .
C5D C8D 1.480(6) .
C6C C7C 1.384(6) .
C6D C7D 1.381(7) .
C8C C13C 1.397(5) .
C8C C9C 1.402(5) .
C8D C13D 1.393(6) .
C8D C9D 1.420(5) .
C9D C10D 1.376(7) .
C9C C10C 1.378(7) .
C10C C11C 1.381(7) .
C10D C11D 1.359(7) .
C11C C12C 1.399(6) .
C11D C12D 1.400(5) .
C12C C13C 1.407(5) .
C12C C15C 1.482(6) .
C12D C13D 1.402(6) .
C12D C15D 1.493(6) .
C13C C14C 1.513(5) .
C13D C14D 1.516(4) .
C14C O1C 1.269(4) 2_656
C15D C20D 1.376(6) .
C15D C16D 1.382(6) .
C15C C16C 1.398(6) .
C15C C20C 1.397(6) .
C16C C17C 1.384(7) .
C16D C17D 1.370(8) .
C17C C18C 1.382(7) .
C17D C18D 1.381(8) .
C18C C19C 1.391(6) .
C18C C21C 1.514(7) .
C18D C19D 1.387(7) .
C18D C21D 1.505(8) .
C19D C20D 1.399(6) .
C19C C20C 1.379(6) .
C10S Cl15 1.702(17) .
C10S Cl14 1.737(8) .
C10S Cl11 1.736(9) .
C10S Cl13 1.745(9) .
C10S Cl12 1.777(9) .
C10S Cl16 1.828(13) .
Cl11 Cl15 1.50(2) .
Cl12 Cl14 0.629(7) .
Cl12 Cl16 1.183(18) .
Cl12 Cl15 2.319(18) .
Cl13 Cl15 1.104(19) .
Cl14 Cl16 0.564(15) .
C20S Cl22 1.605(7) .
C20S Cl23 1.651(7) .
C20S Cl24 1.894(7) .
C20S Cl21 1.925(8) .
C30S C31S 1.095(17) .
C30S Cl34 1.407(17) .
C30S Cl35 1.444(15) .
C30S Cl36 1.711(16) .
C30S Cl33 1.77(2) .
C30S Cl31 1.802(14) .
C30S Cl32 1.982(14) .
Cl31 Cl33 0.744(17) .
Cl31 Cl35 0.816(10) .
Cl31 C31S 1.530(15) .
Cl31 Cl34 2.427(15) .
Cl32 Cl36 0.534(9) .
Cl32 Cl34 1.616(16) .
Cl32 C31S 1.635(15) .
C31S Cl36 1.611(16) .
C31S Cl33 1.663(19) .
C31S Cl35 1.696(18) .
C31S Cl34 1.77(2) .
Cl33 Cl35 1.067(18) .
Cl34 Cl36 1.103(14) .
Cl34 Cl35 2.017(17) .
C40S Cl42 1.685(19) .
C40S Cl44 2.01(2) .
C94S C93S 1.20(3) .
C94S C95S 1.31(2) .
C95S C93S 2.05(4) .
C93S C92S 1.71(3) .
C90S C91S 1.16(2) .
C92S C91S 1.64(3) .
