#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332363.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332363
loop_
_publ_author_name
'Zhao, Min'
'Song, Datong'
'Lippard, Stephen J.'
_publ_section_title
;
 Water Induces a Structural Conversion and Accelerates the Oxygenation of
 Carboxylate-Bridged Non-Heme Diiron Enzyme Synthetic Analogues
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6323
_journal_page_last               6330
_journal_paper_doi               10.1021/ic0602906
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C98.75 H83 Cl1.5 Fe2 N2 O11'
_chemical_formula_weight         1638.55
_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                109.585(2)
_cell_angle_beta                 90.022(2)
_cell_angle_gamma                93.587(2)
_cell_formula_units_Z            2
_cell_length_a                   16.152(2)
_cell_length_b                   16.874(2)
_cell_length_c                   17.106(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4382.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω 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  0.1340
_diffrn_reflns_av_sigmaI/netI    0.1410
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60777
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         15373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1030
_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)+(0.1164P)²+11.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                9009
_reflns_number_total             15373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602906sup2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4382.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C98.75 H83 Cl1.50 Fe2 N2 O11'
_cod_database_code               4332363
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 0.24981(6) 0.24965(6) 0.50097(6) 0.0235(3) Uani 1 1 d .
Fe2 Fe 0.24727(6) 0.18945(6) 0.32860(6) 0.0236(3) Uani 1 1 d .
O1 O 0.2880(3) 0.3180(3) 0.3425(3) 0.0270(11) Uani 1 1 d .
O2 O 0.2536(3) 0.3588(3) 0.4763(3) 0.0260(11) Uani 1 1 d .
O3 O 0.1324(3) 0.2303(3) 0.3528(3) 0.0255(11) Uani 1 1 d .
O4 O 0.1177(3) 0.2448(3) 0.4863(3) 0.0276(11) Uani 1 1 d .
O5 O 0.2056(3) 0.0732(3) 0.3441(3) 0.0276(11) Uani 1 1 d .
O6 O 0.2452(3) 0.1240(3) 0.4781(3) 0.0268(11) Uani 1 1 d .
O7 O 0.3633(3) 0.1660(3) 0.3535(3) 0.0287(11) Uani 1 1 d .
O8 O 0.3824(3) 0.2441(3) 0.4878(3) 0.0276(11) Uani 1 1 d .
O9 O 0.2289(7) 0.1432(7) -0.0946(5) 0.119(3) Uani 1 1 d .
O10 O 0.2006(7) 0.4216(8) 0.9323(5) 0.157(5) Uani 1 1 d .
N1 N 0.2434(4) 0.1503(4) 0.1996(4) 0.0347(15) Uani 1 1 d .
N2 N 0.2533(4) 0.2945(4) 0.6304(3) 0.0312(14) Uani 1 1 d .
C1 C 0.2761(4) 0.3736(4) 0.4114(4) 0.0257(16) Uani 1 1 d .
C2 C 0.0896(4) 0.2419(4) 0.4161(4) 0.0276(16) Uani 1 1 d .
C3 C 0.2194(4) 0.0642(4) 0.4133(5) 0.0293(17) Uani 1 1 d .
C4 C 0.4077(4) 0.1980(4) 0.4184(4) 0.0258(16) Uani 1 1 d .
C5 C 0.2878(4) 0.4656(4) 0.4191(4) 0.0283(16) Uani 1 1 d .
C6 C 0.3297(4) 0.5232(4) 0.4895(5) 0.0316(17) Uani 1 1 d .
C7 C 0.3404(5) 0.6085(5) 0.4956(5) 0.0381(19) Uani 1 1 d .
H7A H 0.3684 0.6469 0.5416 0.046 Uiso 1 1 calc R
C8 C 0.3104(5) 0.6357(5) 0.4353(6) 0.044(2) Uani 1 1 d .
H8A H 0.3178 0.6924 0.4406 0.053 Uiso 1 1 calc R
C9 C 0.2690(5) 0.5797(5) 0.3665(5) 0.0384(19) Uani 1 1 d .
H9A H 0.2490 0.5991 0.3256 0.046 Uiso 1 1 calc R
C10 C 0.2566(4) 0.4938(4) 0.3570(5) 0.0312(17) Uani 1 1 d .
C11 C 0.2055(5) 0.4392(4) 0.2835(5) 0.0347(18) Uani 1 1 d .
C12 C 0.2218(6) 0.4406(5) 0.2034(5) 0.048(2) Uani 1 1 d .
H12A H 0.2685 0.4716 0.1951 0.058 Uiso 1 1 calc R
C13 C 0.1704(6) 0.3974(6) 0.1373(5) 0.057(3) Uani 1 1 d .
H13A H 0.1823 0.4006 0.0852 0.068 Uiso 1 1 calc R
C14 C 0.1012(6) 0.3488(6) 0.1462(5) 0.053(2) Uani 1 1 d .
C15 C 0.0843(5) 0.3460(5) 0.2254(5) 0.047(2) Uani 1 1 d .
H15A H 0.0385 0.3134 0.2332 0.056 Uiso 1 1 calc R
C16 C 0.1356(5) 0.3915(5) 0.2924(5) 0.0383(19) Uani 1 1 d .
H16A H 0.1226 0.3900 0.3449 0.046 Uiso 1 1 calc R
C17 C 0.0476(7) 0.2977(7) 0.0720(6) 0.082(3) Uani 1 1 d .
H17A H 0.0684 0.3072 0.0232 0.122 Uiso 1 1 calc R
H17B H -0.0084 0.3143 0.0806 0.122 Uiso 1 1 calc R
H17C H 0.0486 0.2389 0.0652 0.122 Uiso 1 1 calc R
C18 C 0.3685(4) 0.4994(4) 0.5564(5) 0.0330(17) Uani 1 1 d .
C19 C 0.4284(5) 0.4406(5) 0.5403(5) 0.0388(19) Uani 1 1 d .
H19A H 0.4423 0.4121 0.4858 0.047 Uiso 1 1 calc R
C20 C 0.4678(5) 0.4239(5) 0.6046(6) 0.050(2) Uani 1 1 d .
H20A H 0.5078 0.3844 0.5917 0.060 Uiso 1 1 calc R
C21 C 0.4501(6) 0.4634(6) 0.6865(6) 0.055(2) Uani 1 1 d .
C22 C 0.3491(6) 0.5392(6) 0.6389(5) 0.055(2) Uani 1 1 d .
H22A H 0.3093 0.5789 0.6521 0.066 Uiso 1 1 calc R
C23 C 0.3886(7) 0.5200(6) 0.7017(6) 0.069(3) Uani 1 1 d .
H23A H 0.3733 0.5463 0.7562 0.082 Uiso 1 1 calc R
C24 C 0.4965(7) 0.4465(7) 0.7550(6) 0.083(4) Uani 1 1 d .
H24A H 0.5367 0.4060 0.7315 0.125 Uiso 1 1 calc R
H24B H 0.4581 0.4246 0.7868 0.125 Uiso 1 1 calc R
H24C H 0.5242 0.4980 0.7905 0.125 Uiso 1 1 calc R
C25 C -0.0008(4) 0.2566(4) 0.4072(4) 0.0263(16) Uani 1 1 d .
C26 C -0.0392(4) 0.3220(4) 0.4683(4) 0.0279(16) Uani 1 1 d .
C27 C -0.1217(5) 0.3344(5) 0.4565(5) 0.0366(18) Uani 1 1 d .
H27A H -0.1473 0.3772 0.4964 0.044 Uiso 1 1 calc R
C28 C -0.1672(5) 0.2838(5) 0.3860(5) 0.0377(19) Uani 1 1 d .
H28A H -0.2223 0.2931 0.3785 0.045 Uiso 1 1 calc R
C29 C -0.1292(5) 0.2208(5) 0.3285(5) 0.0376(19) Uani 1 1 d .
H29A H -0.1598 0.1871 0.2819 0.045 Uiso 1 1 calc R
C30 C -0.0472(4) 0.2043(5) 0.3361(4) 0.0293(16) Uani 1 1 d .
C31 C -0.0131(4) 0.1294(5) 0.2723(4) 0.0306(17) Uani 1 1 d .
C32 C -0.0170(5) 0.1226(5) 0.1902(5) 0.048(2) Uani 1 1 d .
H32A H -0.0379 0.1656 0.1749 0.057 Uiso 1 1 calc R
C33 C 0.0102(6) 0.0513(6) 0.1294(5) 0.060(3) Uani 1 1 d .
H33A H 0.0089 0.0477 0.0740 0.072 Uiso 1 1 calc R
C34 C 0.0394(5) -0.0147(5) 0.1512(5) 0.048(2) Uani 1 1 d .
C35 C 0.0430(5) -0.0059(5) 0.2337(5) 0.042(2) Uani 1 1 d .
H35A H 0.0637 -0.0484 0.2498 0.051 Uiso 1 1 calc R
C36 C 0.0170(5) 0.0640(5) 0.2926(5) 0.0348(18) Uani 1 1 d .
H36A H 0.0196 0.0677 0.3480 0.042 Uiso 1 1 calc R
C37 C 0.0641(7) -0.0946(6) 0.0849(6) 0.070(3) Uani 1 1 d .
H37A H 0.0825 -0.1331 0.1108 0.105 Uiso 1 1 calc R
H37B H 0.1082 -0.0809 0.0531 0.105 Uiso 1 1 calc R
H37C H 0.0172 -0.1205 0.0489 0.105 Uiso 1 1 calc R
C38 C 0.0038(4) 0.3825(4) 0.5439(4) 0.0286(16) Uani 1 1 d .
C39 C -0.0286(5) 0.3949(5) 0.6216(5) 0.0376(19) Uani 1 1 d .
H39A H -0.0756 0.3625 0.6270 0.045 Uiso 1 1 calc R
C40 C 0.0077(5) 0.4543(5) 0.6907(5) 0.043(2) Uani 1 1 d .
H40A H -0.0157 0.4614 0.7421 0.052 Uiso 1 1 calc R
C41 C 0.0782(5) 0.5045(5) 0.6869(5) 0.046(2) Uani 1 1 d .
C42 C 0.1098(5) 0.4906(5) 0.6083(5) 0.044(2) Uani 1 1 d .
H42A H 0.1572 0.5222 0.6025 0.053 Uiso 1 1 calc R
C43 C 0.0735(5) 0.4318(5) 0.5393(5) 0.0350(18) Uani 1 1 d .
H43A H 0.0965 0.4249 0.4877 0.042 Uiso 1 1 calc R
C44 C 0.1190(6) 0.5694(6) 0.7626(6) 0.068(3) Uani 1 1 d .
H44A H 0.0884 0.5701 0.8109 0.102 Uiso 1 1 calc R
H44B H 0.1197 0.6240 0.7565 0.102 Uiso 1 1 calc R
H44C H 0.1748 0.5556 0.7686 0.102 Uiso 1 1 calc R
C45 C 0.2056(4) -0.0221(4) 0.4211(4) 0.0268(16) Uani 1 1 d .
C46 C 0.1669(4) -0.0310(5) 0.4925(5) 0.0321(17) Uani 1 1 d .
C47 C 0.1544(5) -0.1115(5) 0.4970(5) 0.0381(19) Uani 1 1 d .
H47A H 0.1289 -0.1184 0.5432 0.046 Uiso 1 1 calc R
C48 C 0.1789(5) -0.1813(5) 0.4348(5) 0.042(2) Uani 1 1 d .
H48A H 0.1699 -0.2345 0.4395 0.050 Uiso 1 1 calc R
C49 C 0.2166(5) -0.1725(5) 0.3662(5) 0.0373(19) Uani 1 1 d .
H49A H 0.2330 -0.2201 0.3245 0.045 Uiso 1 1 calc R
C50 C 0.2308(4) -0.0932(5) 0.3579(5) 0.0345(18) Uani 1 1 d .
C51 C 0.2784(5) -0.0882(5) 0.2848(5) 0.0347(18) Uani 1 1 d .
C52 C 0.2551(6) -0.1407(5) 0.2055(5) 0.052(2) Uani 1 1 d .
H52A H 0.2072 -0.1762 0.1979 0.062 Uiso 1 1 calc R
C53 C 0.3015(6) -0.1414(6) 0.1377(6) 0.058(3) Uani 1 1 d .
H53A H 0.2840 -0.1771 0.0852 0.070 Uiso 1 1 calc R
C54 C 0.3722(6) -0.0913(7) 0.1460(5) 0.060(3) Uani 1 1 d .
C55 C 0.3972(5) -0.0372(5) 0.2264(5) 0.049(2) Uani 1 1 d .
H55A H 0.4451 -0.0017 0.2339 0.059 Uiso 1 1 calc R
C56 C 0.3505(5) -0.0375(5) 0.2930(5) 0.0350(18) Uani 1 1 d .
H56A H 0.3679 -0.0022 0.3457 0.042 Uiso 1 1 calc R
C57 C 0.4255(7) -0.0923(8) 0.0721(6) 0.084(4) Uani 1 1 d .
H57A H 0.4004 -0.1318 0.0223 0.126 Uiso 1 1 calc R
H57B H 0.4799 -0.1086 0.0801 0.126 Uiso 1 1 calc R
H57C H 0.4298 -0.0370 0.0675 0.126 Uiso 1 1 calc R
C58 C 0.1343(4) 0.0396(5) 0.5605(4) 0.0312(17) Uani 1 1 d .
C59 C 0.1592(5) 0.0542(5) 0.6429(5) 0.042(2) Uani 1 1 d .
H59A H 0.1990 0.0218 0.6542 0.050 Uiso 1 1 calc R
C60 C 0.1254(6) 0.1160(6) 0.7075(5) 0.056(2) Uani 1 1 d .
H60A H 0.1438 0.1247 0.7615 0.067 Uiso 1 1 calc R
C61 C 0.0656(5) 0.1650(5) 0.6946(5) 0.046(2) Uani 1 1 d .
C62 C 0.0414(5) 0.1505(5) 0.6133(5) 0.045(2) Uani 1 1 d .
H62A H 0.0015 0.1830 0.6023 0.054 Uiso 1 1 calc R
C63 C 0.0742(4) 0.0897(5) 0.5483(5) 0.0324(17) Uani 1 1 d .
H63A H 0.0557 0.0819 0.4945 0.039 Uiso 1 1 calc R
C64 C 0.0262(7) 0.2287(6) 0.7663(6) 0.077(3) Uani 1 1 d .
H64A H -0.0144 0.2563 0.7455 0.115 Uiso 1 1 calc R
H64B H 0.0682 0.2698 0.7980 0.115 Uiso 1 1 calc R
H64C H -0.0001 0.2007 0.8010 0.115 Uiso 1 1 calc R
C65 C 0.4979(4) 0.1782(4) 0.4106(4) 0.0274(16) Uani 1 1 d .
C66 C 0.5411(4) 0.1799(4) 0.3401(5) 0.0313(17) Uani 1 1 d .
C67 C 0.6236(5) 0.1587(5) 0.3322(5) 0.0403(19) Uani 1 1 d .
H67A H 0.6521 0.1589 0.2850 0.048 Uiso 1 1 calc R
C68 C 0.6631(5) 0.1379(5) 0.3920(5) 0.0390(19) Uani 1 1 d .
H68A H 0.7182 0.1242 0.3857 0.047 Uiso 1 1 calc R
C69 C 0.6215(5) 0.1369(5) 0.4620(5) 0.0395(19) Uani 1 1 d .
H69A H 0.6490 0.1228 0.5028 0.047 Uiso 1 1 calc R
C70 C 0.5390(4) 0.1569(4) 0.4727(4) 0.0296(16) Uani 1 1 d .
C71 C 0.4981(4) 0.1478(4) 0.5486(4) 0.0298(17) Uani 1 1 d .
C72 C 0.5345(5) 0.1896(5) 0.6262(5) 0.042(2) Uani 1 1 d .
H72A H 0.5812 0.2264 0.6316 0.050 Uiso 1 1 calc R
C73 C 0.5007(5) 0.1764(6) 0.6955(5) 0.050(2) Uani 1 1 d .
H73A H 0.5264 0.2039 0.7470 0.060 Uiso 1 1 calc R
C74 C 0.4307(6) 0.1240(6) 0.6915(6) 0.048(2) Uani 1 1 d .
C75 C 0.3950(5) 0.0838(5) 0.6137(5) 0.046(2) Uani 1 1 d .
H75A H 0.3477 0.0478 0.6086 0.055 Uiso 1 1 calc R
C76 C 0.4273(5) 0.0955(5) 0.5434(5) 0.0359(18) Uani 1 1 d .
H76A H 0.4013 0.0679 0.4920 0.043 Uiso 1 1 calc R
C77 C 0.3936(6) 0.1088(7) 0.7675(6) 0.075(3) Uani 1 1 d .
H77A H 0.3455 0.0701 0.7509 0.113 Uiso 1 1 calc R
H77B H 0.3780 0.1612 0.8063 0.113 Uiso 1 1 calc R
H77C H 0.4340 0.0854 0.7932 0.113 Uiso 1 1 calc R
C78 C 0.5056(4) 0.2080(5) 0.2742(5) 0.0352(18) Uani 1 1 d .
C79 C 0.5043(5) 0.1552(6) 0.1913(5) 0.053(2) Uani 1 1 d .
H79A H 0.5231 0.1013 0.1775 0.063 Uiso 1 1 calc R
C80 C 0.4752(6) 0.1830(8) 0.1302(6) 0.067(3) Uani 1 1 d .
H80A H 0.4723 0.1465 0.0756 0.080 Uiso 1 1 calc R
C81 C 0.4498(6) 0.2650(8) 0.1480(7) 0.070(3) Uani 1 1 d .
C82 C 0.4496(6) 0.3160(7) 0.2298(7) 0.065(3) Uani 1 1 d .
H82A H 0.4304 0.3697 0.2433 0.078 Uiso 1 1 calc R
C83 C 0.4775(5) 0.2888(6) 0.2925(6) 0.048(2) Uani 1 1 d .
H83A H 0.4776 0.3246 0.3473 0.057 Uiso 1 1 calc R
C84 C 0.4206(7) 0.2979(10) 0.0802(8) 0.113(5) Uani 1 1 d .
H84A H 0.4069 0.3554 0.1048 0.169 Uiso 1 1 calc R
H84B H 0.3725 0.2641 0.0519 0.169 Uiso 1 1 calc R
H84C H 0.4641 0.2947 0.0412 0.169 Uiso 1 1 calc R
C85 C 0.1903(5) 0.3342(5) 0.6739(4) 0.0387(19) Uani 1 1 d .
H85A H 0.1437 0.3407 0.6452 0.046 Uiso 1 1 calc R
C86 C 0.1912(5) 0.3652(5) 0.7579(5) 0.048(2) Uani 1 1 d .
H86A H 0.1469 0.3942 0.7855 0.058 Uiso 1 1 calc R
C87 C 0.2575(6) 0.3541(6) 0.8026(5) 0.054(2) Uani 1 1 d .
C88 C 0.3209(6) 0.3114(6) 0.7578(5) 0.053(2) Uani 1 1 d .
H88A H 0.3662 0.3006 0.7855 0.063 Uiso 1 1 calc R
C89 C 0.3186(5) 0.2843(5) 0.6728(5) 0.043(2) Uani 1 1 d .
H89A H 0.3637 0.2582 0.6439 0.051 Uiso 1 1 calc R
C90 C 0.2382(6) 0.2066(6) 0.1606(5) 0.050(2) Uani 1 1 d .
H90A H 0.2377 0.2632 0.1929 0.060 Uiso 1 1 calc R
C91 C 0.2335(6) 0.1864(7) 0.0763(5) 0.061(3) Uani 1 1 d .
H91A H 0.2301 0.2288 0.0533 0.073 Uiso 1 1 calc R
C92 C 0.2339(6) 0.1061(7) 0.0269(6) 0.059(3) Uani 1 1 d .
C93 C 0.2412(6) 0.0451(6) 0.0645(6) 0.064(3) Uani 1 1 d .
H93A H 0.2442 -0.0113 0.0323 0.077 Uiso 1 1 calc R
C94 C 0.2441(5) 0.0696(5) 0.1514(5) 0.046(2) Uani 1 1 d .
H94A H 0.2466 0.0284 0.1762 0.055 Uiso 1 1 calc R
C95 C 0.2303(7) 0.0837(9) -0.0666(6) 0.084(4) Uani 1 1 d .
C96 C 0.2328(10) -0.0032(9) -0.1205(7) 0.137(7) Uani 1 1 d .
H96A H 0.2297 -0.0059 -0.1774 0.206 Uiso 1 1 calc R
H96B H 0.1866 -0.0362 -0.1093 0.206 Uiso 1 1 calc R
H96C H 0.2837 -0.0251 -0.1105 0.206 Uiso 1 1 calc R
C97 C 0.2575(8) 0.3850(8) 0.8957(6) 0.085(4) Uani 1 1 d .
C98 C 0.3268(9) 0.3695(10) 0.9415(6) 0.137(7) Uani 1 1 d .
H98A H 0.3182 0.3942 0.9999 0.206 Uiso 1 1 calc R
H98B H 0.3772 0.3942 0.9272 0.206 Uiso 1 1 calc R
H98C H 0.3308 0.3098 0.9275 0.206 Uiso 1 1 calc R
C1S C -0.3118(12) 0.2816(11) 0.1489(12) 0.066(6) Uani 0.50 1 d P
H1SA H -0.2928 0.3228 0.2015 0.079 Uiso 0.50 1 calc PR
H1SB H -0.3646 0.2559 0.1583 0.079 Uiso 0.50 1 calc PR
Cl1 Cl -0.3283(4) 0.3326(3) 0.0829(3) 0.0726(15) Uani 0.50 1 d P
Cl2 Cl -0.2457(5) 0.2086(4) 0.1215(4) 0.110(3) Uani 0.50 1 d P
O1S O -0.3211(9) 0.3683(9) -0.1519(9) 0.083(4) Uiso 0.50 1 d P
O2S O -0.4277(15) 0.3976(15) -0.0607(15) 0.163(9) Uiso 0.50 1 d P
Cl3 Cl -0.1473(10) 0.3696(10) -0.1524(9) 0.112(5) Uiso 0.25 1 d P
Cl4A Cl 0.0001(16) 0.4574(16) -0.0584(15) 0.110(7) Uiso 0.15 1 d P
Cl4B Cl -0.1251(18) 0.3438(18) -0.0519(17) 0.076(7) Uiso 0.10 1 d P
C2S C -0.087(2) 0.413(2) -0.071(2) 0.057(10) Uiso 0.25 1 d P
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_3
O6 Fe1 O2 158.16(18) .
O6 Fe1 N2 100.8(2) .
O2 Fe1 N2 101.0(2) .
O6 Fe1 O4 90.56(18) .
O2 Fe1 O4 87.20(18) .
N2 Fe1 O4 96.6(2) .
O6 Fe1 O8 86.83(18) .
O2 Fe1 O8 90.86(17) .
N2 Fe1 O8 95.4(2) .
O4 Fe1 O8 167.99(18) .
O6 Fe1 Fe2 79.00(13) .
O2 Fe1 Fe2 79.16(13) .
N2 Fe1 Fe2 179.27(18) .
O4 Fe1 Fe2 84.14(13) .
O8 Fe1 Fe2 83.85(13) .
O7 Fe2 O3 157.36(19) .
O7 Fe2 N1 102.6(2) .
O3 Fe2 N1 100.0(2) .
O7 Fe2 O5 87.89(18) .
O3 Fe2 O5 89.74(18) .
N1 Fe2 O5 98.7(2) .
O7 Fe2 O1 90.55(18) .
O3 Fe2 O1 86.84(17) .
N1 Fe2 O1 93.9(2) .
O5 Fe2 O1 167.27(18) .
O7 Fe2 Fe1 79.11(14) .
O3 Fe2 Fe1 78.25(13) .
N1 Fe2 Fe1 177.10(18) .
O5 Fe2 Fe1 83.61(13) .
O1 Fe2 Fe1 83.68(13) .
C1 O1 Fe2 117.2(4) .
C1 O2 Fe1 129.5(4) .
C2 O3 Fe2 130.7(4) .
C2 O4 Fe1 116.9(4) .
C3 O5 Fe2 118.2(4) .
C3 O6 Fe1 129.2(4) .
C4 O7 Fe2 129.8(5) .
C4 O8 Fe1 116.8(4) .
C94 N1 C90 116.4(7) .
C94 N1 Fe2 123.3(5) .
C90 N1 Fe2 120.3(5) .
C89 N2 C85 117.6(6) .
C89 N2 Fe1 120.9(5) .
C85 N2 Fe1 121.5(5) .
O1 C1 O2 125.0(6) .
O1 C1 C5 119.1(6) .
O2 C1 C5 115.9(6) .
O3 C2 O4 124.4(6) .
O3 C2 C25 116.4(6) .
O4 C2 C25 119.1(6) .
O5 C3 O6 123.9(6) .
O5 C3 C45 119.2(6) .
O6 C3 C45 116.9(6) .
O7 C4 O8 125.2(6) .
O7 C4 C65 115.8(6) .
O8 C4 C65 119.0(6) .
C10 C5 C6 120.0(6) .
C10 C5 C1 120.5(6) .
C6 C5 C1 119.5(6) .
C7 C6 C5 118.9(7) .
C7 C6 C18 116.8(7) .
C5 C6 C18 124.3(6) .
C8 C7 C6 121.0(7) .
C7 C8 C9 120.4(7) .
C8 C9 C10 121.0(7) .
C9 C10 C5 118.7(7) .
C9 C10 C11 117.1(6) .
C5 C10 C11 124.1(6) .
C16 C11 C12 116.9(7) .
C16 C11 C10 121.6(7) .
C12 C11 C10 121.2(7) .
C13 C12 C11 121.5(8) .
C12 C13 C14 121.4(8) .
C13 C14 C15 118.0(8) .
C13 C14 C17 121.0(9) .
C15 C14 C17 120.9(9) .
C16 C15 C14 120.2(8) .
C11 C16 C15 122.0(7) .
C22 C18 C19 117.3(7) .
C22 C18 C6 120.5(7) .
C19 C18 C6 122.1(7) .
C20 C19 C18 120.9(8) .
C21 C20 C19 122.6(8) .
C20 C21 C23 116.1(8) .
C20 C21 C24 121.2(9) .
C23 C21 C24 122.7(9) .
C23 C22 C18 120.4(8) .
C21 C23 C22 122.7(9) .
C26 C25 C30 119.9(6) .
C26 C25 C2 120.9(6) .
C30 C25 C2 119.1(6) .
C27 C26 C25 118.9(7) .
C27 C26 C38 116.3(6) .
C25 C26 C38 124.7(6) .
C26 C27 C28 121.3(7) .
C29 C28 C27 118.7(7) .
C28 C29 C30 123.2(7) .
C29 C30 C25 117.9(7) .
C29 C30 C31 119.0(6) .
C25 C30 C31 123.0(6) .
C32 C31 C36 118.4(7) .
C32 C31 C30 119.1(7) .
C36 C31 C30 122.3(6) .
C31 C32 C33 120.1(8) .
C34 C33 C32 120.5(8) .
C35 C34 C33 118.0(8) .
C35 C34 C37 121.3(8) .
C33 C34 C37 120.7(8) .
C36 C35 C34 121.2(7) .
C35 C36 C31 121.8(7) .
C43 C38 C39 117.3(7) .
C43 C38 C26 122.0(6) .
C39 C38 C26 120.5(6) .
C40 C39 C38 120.8(7) .
C39 C40 C41 122.5(8) .
C42 C41 C40 115.7(8) .
C42 C41 C44 121.5(8) .
C40 C41 C44 122.8(8) .
C43 C42 C41 122.0(8) .
C42 C43 C38 121.8(7) .
C50 C45 C46 120.2(6) .
C50 C45 C3 120.0(6) .
C46 C45 C3 119.8(6) .
C47 C46 C45 118.1(7) .
C47 C46 C58 117.6(6) .
C45 C46 C58 124.2(6) .
C48 C47 C46 121.7(7) .
C49 C48 C47 120.1(7) .
C48 C49 C50 120.9(8) .
C49 C50 C45 118.9(7) .
C49 C50 C51 117.6(7) .
C45 C50 C51 123.3(6) .
C56 C51 C52 117.1(7) .
C56 C51 C50 122.3(7) .
C52 C51 C50 120.4(7) .
C53 C52 C51 121.4(9) .
C54 C53 C52 121.3(9) .
C53 C54 C55 118.3(8) .
C53 C54 C57 122.3(9) .
C55 C54 C57 119.4(10) .
C56 C55 C54 119.6(9) .
C55 C56 C51 122.3(8) .
C63 C58 C59 116.4(7) .
C63 C58 C46 123.3(6) .
C59 C58 C46 120.1(7) .
C60 C59 C58 120.9(8) .
C61 C60 C59 122.1(8) .
C60 C61 C62 116.7(8) .
C60 C61 C64 121.2(9) .
C62 C61 C64 122.1(9) .
C63 C62 C61 122.1(8) .
C62 C63 C58 121.7(7) .
C66 C65 C70 119.3(6) .
C66 C65 C4 119.7(6) .
C70 C65 C4 120.9(6) .
C67 C66 C65 119.3(7) .
C67 C66 C78 117.0(6) .
C65 C66 C78 123.6(6) .
C68 C67 C66 121.3(7) .
C67 C68 C69 120.0(7) .
C68 C69 C70 121.0(7) .
C69 C70 C65 119.1(7) .
C69 C70 C71 116.3(6) .
C65 C70 C71 124.4(6) .
C76 C71 C72 118.6(7) .
C76 C71 C70 122.0(7) .
C72 C71 C70 119.3(6) .
C73 C72 C71 119.5(8) .
C74 C73 C72 122.8(8) .
C73 C74 C75 116.6(8) .
C73 C74 C77 123.0(9) .
C75 C74 C77 120.3(9) .
C76 C75 C74 122.0(8) .
C75 C76 C71 120.5(8) .
C83 C78 C79 118.4(7) .
C83 C78 C66 121.4(7) .
C79 C78 C66 120.1(7) .
C80 C79 C78 119.9(9) .
C79 C80 C81 121.7(10) .
C82 C81 C80 118.0(9) .
C82 C81 C84 119.8(12) .
C80 C81 C84 122.2(11) .
C81 C82 C83 121.1(10) .
C82 C83 C78 120.7(9) .
N2 C85 C86 122.9(7) .
C85 C86 C87 120.3(8) .
C88 C87 C86 116.6(8) .
C88 C87 C97 122.7(9) .
C86 C87 C97 120.7(8) .
C89 C88 C87 120.9(8) .
N2 C89 C88 121.7(8) .
N1 C90 C91 124.3(8) .
C92 C91 C90 120.4(9) .
C91 C92 C93 117.6(9) .
C91 C92 C95 120.4(10) .
C93 C92 C95 121.9(11) .
C92 C93 C94 119.3(9) .
N1 C94 C93 121.9(8) .
O9 C95 C96 122.0(11) .
O9 C95 C92 117.3(11) .
C96 C95 C92 120.6(12) .
O10 C97 C98 119.9(10) .
O10 C97 C87 120.5(10) .
C98 C97 C87 119.6(10) .
Cl2 C1S Cl1 116.9(12) .
C2S Cl3 Cl4B 45.6(15) .
C2S Cl4A Cl4A 104(2) 2_565
C2S Cl4B Cl3 55.1(18) .
Cl4B C2S Cl4A 135(3) .
Cl4B C2S Cl3 79(2) .
Cl4A C2S Cl3 133(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O6 2.019(4) .
Fe1 O2 2.021(4) .
Fe1 N2 2.086(5) .
Fe1 O4 2.141(5) .
Fe1 O8 2.158(5) .
Fe1 Fe2 2.7775(14) .
Fe2 O7 2.014(4) .
Fe2 O3 2.015(4) .
Fe2 N1 2.080(6) .
Fe2 O5 2.135(4) .
Fe2 O1 2.161(5) .
O1 C1 1.259(8) .
O2 C1 1.265(8) .
O3 C2 1.251(8) .
O4 C2 1.269(8) .
O5 C3 1.265(8) .
O6 C3 1.272(8) .
O7 C4 1.261(8) .
O8 C4 1.265(8) .
O9 C95 1.250(14) .
O10 C97 1.197(12) .
N1 C94 1.335(9) .
N1 C90 1.338(9) .
N2 C89 1.331(9) .
N2 C85 1.338(9) .
C1 C5 1.513(9) .
C2 C25 1.512(9) .
C3 C45 1.509(9) .
C4 C65 1.510(9) .
C5 C10 1.406(10) .
C5 C6 1.409(10) .
C6 C7 1.407(10) .
C6 C18 1.485(10) .
C7 C8 1.362(11) .
C8 C9 1.378(11) .
C9 C10 1.405(10) .
C10 C11 1.496(10) .
C11 C16 1.384(10) .
C11 C12 1.403(10) .
C12 C13 1.367(12) .
C13 C14 1.383(13) .
C14 C15 1.400(12) .
C14 C17 1.508(12) .
C15 C16 1.385(11) .
C18 C22 1.390(11) .
C18 C19 1.391(10) .
C19 C20 1.386(11) .
C20 C21 1.375(12) .
C21 C23 1.385(13) .
C21 C24 1.506(12) .
C22 C23 1.386(12) .
C25 C26 1.417(10) .
C25 C30 1.420(9) .
C26 C27 1.387(9) .
C26 C38 1.490(10) .
C27 C28 1.398(10) .
C28 C29 1.363(10) .
C29 C30 1.384(10) .
C30 C31 1.502(10) .
C31 C32 1.372(10) .
C31 C36 1.378(10) .
C32 C33 1.397(11) .
C33 C34 1.394(12) .
C34 C35 1.370(11) .
C34 C37 1.519(11) .
C35 C36 1.358(10) .
C38 C43 1.376(10) .
C38 C39 1.384(10) .
C39 C40 1.370(11) .
C40 C41 1.391(11) .
C41 C42 1.388(11) .
C41 C44 1.506(11) .
C42 C43 1.365(10) .
C45 C50 1.402(10) .
C45 C46 1.420(9) .
C46 C47 1.388(10) .
C46 C58 1.482(10) .
C47 C48 1.376(11) .
C48 C49 1.370(11) .
C49 C50 1.398(10) .
C50 C51 1.492(10) .
C51 C56 1.379(10) .
C51 C52 1.385(11) .
C52 C53 1.377(12) .
C53 C54 1.356(13) .
C54 C55 1.413(12) .
C54 C57 1.526(12) .
C55 C56 1.368(11) .
C58 C63 1.387(10) .
C58 C59 1.402(10) .
C59 C60 1.380(11) .
C60 C61 1.375(12) .
C61 C62 1.381(11) .
C61 C64 1.505(12) .
C62 C63 1.368(11) .
C65 C66 1.401(10) .
C65 C70 1.409(9) .
C66 C67 1.396(10) .
C66 C78 1.489(10) .
C67 C68 1.359(10) .
C68 C69 1.378(10) .
C69 C70 1.392(10) .
C70 C71 1.507(10) .
C71 C76 1.384(10) .
C71 C72 1.386(10) .
C72 C73 1.385(11) .
C73 C74 1.377(12) .
C74 C75 1.382(12) .
C74 C77 1.523(11) .
C75 C76 1.380(10) .
C78 C83 1.397(11) .
C78 C79 1.400(11) .
C79 C80 1.375(12) .
C80 C81 1.402(14) .
C81 C82 1.375(14) .
C81 C84 1.529(13) .
C82 C83 1.386(11) .
C85 C86 1.354(10) .
C86 C87 1.373(12) .
C87 C88 1.371(12) .
C87 C97 1.499(12) .
C88 C89 1.371(11) .
C90 C91 1.366(11) .
C91 C92 1.335(13) .
C92 C93 1.395(13) .
C92 C95 1.516(13) .
C93 C94 1.403(12) .
C95 C96 1.450(17) .
C97 C98 1.452(14) .
C1S Cl2 1.63(2) .
C1S Cl1 1.66(2) .
Cl3 C2S 1.63(4) .
Cl3 Cl4B 1.95(3) .
Cl4A C2S 1.54(4) .
Cl4A Cl4A 2.03(5) 2_565
Cl4B C2S 1.42(4) .
