#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006143.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_7006143
loop_
_publ_author_name
'Boudalis, Athanassios K.'
'Aston, Robyn E.'
'Smith, Sarah J.'
'Mirams, Ruth E.'
'Riley, Mark J.'
'Schenk, Gerhard'
'Blackman, Allan G.'
'Hanton, Lyall R.'
'Gahan, Lawrence R.'
_publ_section_title
;
 Synthesis and characterization of the tetranuclear iron(III) complex
 of a new asymmetric multidentate ligand. A structural model for purple
 acid phosphatases.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5132
_journal_page_last               5139
_journal_paper_doi               10.1039/b709293h
_journal_year                    2007
_chemical_formula_sum            'C52 H69 Cl Fe4 N6 O25'
_chemical_formula_weight         1436.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 111.076(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   22.667(5)
_cell_length_b                   11.552(5)
_cell_length_c                   24.952(5)
_cell_measurement_reflns_used    8495
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.43
_cell_volume                     6097(3)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.856
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         10796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0585
_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)+(0.0366P)²+45.6250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                8225
_reflns_number_total             10796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709293h.txt
_cod_data_source_block           lg01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.69260(4) 0.21974(6) 0.35342(3) 0.01845(19) Uani 1 1 d . . .
Fe3 Fe 0.85078(3) 0.45046(7) 0.29695(3) 0.01900(19) Uani 1 1 d . . .
Fe4 Fe 0.68554(3) 0.38817(7) 0.23431(3) 0.01830(19) Uani 1 1 d . . .
Fe2 Fe 0.85634(4) 0.29353(7) 0.42371(3) 0.02134(19) Uani 1 1 d . . .
Cl5 Cl 0.80280(8) 0.85750(14) 0.53731(7) 0.0379(4) Uani 1 1 d . . .
O12 O 0.83131(17) 0.3418(3) 0.22953(16) 0.0235(9) Uani 1 1 d . . .
O4 O 0.75021(18) 0.0822(3) 0.36078(16) 0.0245(9) Uani 1 1 d . . .
O3 O 0.62149(17) 0.1424(3) 0.29501(15) 0.0210(8) Uani 1 1 d . . .
O2 O 0.5596(2) 0.3854(4) 0.40143(18) 0.0335(10) Uani 1 1 d . . .
O13 O 0.72766(17) 0.3026(3) 0.18858(16) 0.0226(8) Uani 1 1 d . . .
O10 O 0.92831(19) 0.7399(3) 0.38470(17) 0.0288(9) Uani 1 1 d . . .
O6 O 0.76808(16) 0.2867(3) 0.42439(15) 0.0197(8) Uani 1 1 d . . .
O1 O 0.63422(17) 0.3460(3) 0.36514(16) 0.0231(8) Uani 1 1 d . . .
O7 O 0.9468(2) 0.3135(4) 0.4257(2) 0.0309(11) Uani 1 1 d . . .
O15 O 0.60830(18) 0.2807(4) 0.2040(2) 0.0231(9) Uani 1 1 d . . .
O9 O 0.87219(17) 0.5788(3) 0.35513(16) 0.0225(8) Uani 1 1 d . . .
O16 O 0.71369(16) 0.3079(3) 0.30151(15) 0.0202(8) Uani 1 1 d . . .
O5 O 0.85257(18) 0.1264(3) 0.40576(17) 0.0259(9) Uani 1 1 d . . .
N4 N 0.8773(2) 0.5862(4) 0.24888(19) 0.0185(10) Uani 1 1 d . . .
O11 O 0.93765(17) 0.3965(3) 0.32339(16) 0.0244(9) Uani 1 1 d . . .
O14 O 0.75786(16) 0.5057(3) 0.26143(16) 0.0212(8) Uani 1 1 d . . .
O21 O 0.93959(19) 0.7240(4) 0.49626(18) 0.0342(10) Uani 1 1 d . . .
N6 N 0.6420(2) 0.4997(4) 0.15878(18) 0.0196(10) Uani 1 1 d . . .
O8 O 0.82919(19) 0.3499(3) 0.34782(17) 0.0233(9) Uani 1 1 d . . .
O17 O 0.7924(2) 0.9567(4) 0.5672(2) 0.0452(12) Uani 1 1 d . A .
C36 C 0.8195(2) 0.6316(5) 0.2021(2) 0.0206(12) Uani 1 1 d . . .
H36A H 0.8322 0.6871 0.1792 0.025 Uiso 1 1 calc R . .
H36B H 0.7982 0.5681 0.1772 0.025 Uiso 1 1 calc R . .
N1 N 0.6568(2) 0.1355(4) 0.41520(19) 0.0221(10) Uani 1 1 d . . .
C37 C 0.7742(2) 0.6884(5) 0.2252(2) 0.0189(11) Uani 1 1 d . . .
N3 N 0.8955(2) 0.2536(4) 0.5128(2) 0.0220(10) Uani 1 1 d . . .
C17 C 0.7497(3) 0.3406(5) 0.4644(2) 0.0227(12) Uani 1 1 d . . .
N2 N 0.8660(2) 0.4638(4) 0.4618(2) 0.0238(10) Uani 1 1 d . . .
H2 H 0.8862 0.5078 0.4434 0.029 Uiso 1 1 calc R . .
C28 C 0.9810(3) 0.4893(5) 0.2593(2) 0.0216(12) Uani 1 1 d . . .
C42 C 0.7005(2) 0.6703(5) 0.2746(2) 0.0204(12) Uani 1 1 d . . .
C21 C 0.9283(3) 0.3282(5) 0.6077(2) 0.0231(12) Uani 1 1 d . . .
H21 H 0.9371 0.3917 0.6322 0.028 Uiso 1 1 calc R . .
C2 C 0.6038(3) -0.0249(5) 0.3458(2) 0.0217(12) Uani 1 1 d . . .
C41 C 0.6866(2) 0.7880(5) 0.2649(2) 0.0220(12) Uani 1 1 d . . .
H41 H 0.6574 0.8215 0.2786 0.026 Uiso 1 1 calc R . .
C39 C 0.7152(3) 0.8565(5) 0.2352(2) 0.0216(12) Uani 1 1 d . . .
C33 C 0.9867(3) 0.4195(5) 0.3066(2) 0.0223(12) Uani 1 1 d . . .
C13 C 0.6982(3) 0.4533(6) 0.5366(3) 0.0347(15) Uani 1 1 d . . .
C11 C 0.7139(3) 0.2782(5) 0.4901(2) 0.0237(12) Uani 1 1 d . . .
C46 C 0.6009(3) 0.5791(5) 0.1644(2) 0.0234(12) Uani 1 1 d . . .
N5 N 0.6278(2) 0.5066(4) 0.26245(19) 0.0205(10) Uani 1 1 d . . .
H5A H 0.6085 0.4635 0.2819 0.025 Uiso 1 1 calc R . .
C32 C 1.0463(3) 0.3743(5) 0.3392(3) 0.0246(13) Uani 1 1 d . . .
H32 H 1.0506 0.3263 0.3703 0.030 Uiso 1 1 calc R . .
C38 C 0.7585(2) 0.8048(5) 0.2157(2) 0.0206(12) Uani 1 1 d . . .
H38 H 0.7778 0.8492 0.1957 0.025 Uiso 1 1 calc R . .
C49 C 0.6443(3) 0.5999(5) 0.0764(3) 0.0322(14) Uani 1 1 d . . .
H49 H 0.6599 0.6053 0.0467 0.039 Uiso 1 1 calc R . .
C16 C 0.7644(3) 0.4567(5) 0.4787(2) 0.0228(12) Uani 1 1 d . . .
C47 C 0.5800(3) 0.6704(5) 0.1265(3) 0.0295(14) Uani 1 1 d . . .
H47 H 0.5519 0.7244 0.1314 0.035 Uiso 1 1 calc R . .
C34 C 0.9101(3) 0.6782(5) 0.2904(2) 0.0231(12) Uani 1 1 d . . .
H34A H 0.8937 0.7529 0.2739 0.028 Uiso 1 1 calc R . .
H34B H 0.9548 0.6765 0.2961 0.028 Uiso 1 1 calc R . .
C31 C 1.0988(3) 0.4007(5) 0.3254(3) 0.0305(14) Uani 1 1 d . . .
H31 H 1.1381 0.3709 0.3475 0.037 Uiso 1 1 calc R . .
C27 C 0.9186(2) 0.5371(5) 0.2197(2) 0.0215(12) Uani 1 1 d . . .
H27A H 0.9270 0.5972 0.1962 0.026 Uiso 1 1 calc R . .
H27B H 0.8957 0.4758 0.1942 0.026 Uiso 1 1 calc R . .
O23 O 0.5298(3) 0.2263(5) 0.0956(2) 0.0560(14) Uani 1 1 d . . .
C6 C 0.5524(3) -0.0045(5) 0.2431(3) 0.0235(12) Uani 1 1 d . . .
H6 H 0.5444 0.0386 0.2098 0.028 Uiso 1 1 calc R . .
C18 C 0.8045(3) 0.5219(5) 0.4520(3) 0.0273(13) Uani 1 1 d . . .
H18A H 0.7815 0.5290 0.4110 0.033 Uiso 1 1 calc R . .
H18B H 0.8123 0.5993 0.4681 0.033 Uiso 1 1 calc R . .
C44 C 0.6665(3) 0.5946(5) 0.3032(2) 0.0216(12) Uani 1 1 d . . .
H44A H 0.6970 0.5564 0.3361 0.026 Uiso 1 1 calc R . .
H44B H 0.6394 0.6420 0.3167 0.026 Uiso 1 1 calc R . .
C35 C 0.9031(3) 0.6673(5) 0.3477(2) 0.0217(12) Uani 1 1 d . . .
C50 C 0.6635(3) 0.5125(5) 0.1157(2) 0.0253(13) Uani 1 1 d . . .
H50 H 0.6929 0.4594 0.1124 0.030 Uiso 1 1 calc R . .
C20 C 0.9098(2) 0.3441(5) 0.5495(2) 0.0209(12) Uani 1 1 d . . .
C15 C 0.7389(3) 0.5118(5) 0.5148(3) 0.0309(14) Uani 1 1 d . . .
H15 H 0.7489 0.5889 0.5247 0.037 Uiso 1 1 calc R . .
C7 C 0.5936(2) 0.0395(5) 0.2955(2) 0.0214(12) Uani 1 1 d . . .
O24 O 0.5114(3) 0.1166(5) -0.0096(2) 0.0571(15) Uani 1 1 d . . .
C12 C 0.6877(3) 0.3368(6) 0.5245(3) 0.0314(14) Uani 1 1 d . . .
H12 H 0.6622 0.2963 0.5401 0.038 Uiso 1 1 calc R . .
C10 C 0.7013(3) 0.1526(5) 0.4751(2) 0.0252(13) Uani 1 1 d . . .
H10A H 0.7409 0.1141 0.4800 0.030 Uiso 1 1 calc R . .
H10B H 0.6837 0.1172 0.5013 0.030 Uiso 1 1 calc R . .
C1 C 0.6488(3) 0.0082(5) 0.4047(2) 0.0263(13) Uani 1 1 d . . .
H1A H 0.6339 -0.0255 0.4331 0.032 Uiso 1 1 calc R . .
H1B H 0.6899 -0.0254 0.4104 0.032 Uiso 1 1 calc R . .
C3 C 0.5731(3) -0.1312(5) 0.3416(3) 0.0254(13) Uani 1 1 d . . .
H3 H 0.5793 -0.1736 0.3749 0.031 Uiso 1 1 calc R . .
C5 C 0.5233(3) -0.1112(5) 0.2401(3) 0.0294(14) Uani 1 1 d . . .
H5 H 0.4968 -0.1396 0.2048 0.035 Uiso 1 1 calc R . .
C48 C 0.6014(3) 0.6805(6) 0.0815(3) 0.0351(15) Uani 1 1 d . . .
H48 H 0.5872 0.7403 0.0550 0.042 Uiso 1 1 calc R . .
C45 C 0.5772(2) 0.5573(5) 0.2125(2) 0.0228(12) Uani 1 1 d . . .
H45A H 0.5630 0.6295 0.2237 0.027 Uiso 1 1 calc R . .
H45B H 0.5414 0.5047 0.1996 0.027 Uiso 1 1 calc R . .
C30 C 1.0932(3) 0.4704(5) 0.2793(3) 0.0315(14) Uani 1 1 d . . .
H30 H 1.1286 0.4881 0.2703 0.038 Uiso 1 1 calc R . .
C9 C 0.5972(3) 0.3183(5) 0.3915(2) 0.0240(13) Uani 1 1 d . . .
C24 C 0.9005(3) 0.1473(5) 0.5347(2) 0.0257(13) Uani 1 1 d . . .
H24 H 0.8904 0.0849 0.5094 0.031 Uiso 1 1 calc R . .
C4 C 0.5337(3) -0.1752(5) 0.2894(3) 0.0291(14) Uani 1 1 d . . .
H4 H 0.5145 -0.2470 0.2875 0.035 Uiso 1 1 calc R . .
C25 C 0.8082(3) 0.0573(5) 0.3803(2) 0.0263(13) Uani 1 1 d . . .
C52 C 0.7989(3) 0.2066(6) 0.1543(3) 0.0333(15) Uani 1 1 d . . .
H52A H 0.7973 0.2469 0.1202 0.050 Uiso 1 1 calc R . .
H52B H 0.7677 0.1462 0.1443 0.050 Uiso 1 1 calc R . .
H52C H 0.8401 0.1735 0.1726 0.050 Uiso 1 1 calc R . .
C23 C 0.9197(3) 0.1246(5) 0.5920(2) 0.0275(13) Uani 1 1 d . . .
H23 H 0.9232 0.0488 0.6053 0.033 Uiso 1 1 calc R . .
O22 O 0.4195(3) 0.1157(5) 0.0945(3) 0.0749(19) Uani 1 1 d . . .
O25 O 0.4910(4) 0.4510(7) 0.0469(4) 0.110(3) Uani 1 1 d . . .
C51 C 0.7855(3) 0.2898(5) 0.1946(2) 0.0216(12) Uani 1 1 d . . .
C29 C 1.0348(3) 0.5140(5) 0.2465(3) 0.0262(13) Uani 1 1 d . . .
H29 H 1.0312 0.5609 0.2152 0.031 Uiso 1 1 calc R . .
C40 C 0.6997(3) 0.9838(5) 0.2248(3) 0.0282(13) Uani 1 1 d . . .
H40A H 0.7293 1.0199 0.2106 0.042 Uiso 1 1 calc R . .
H40B H 0.7021 1.0200 0.2602 0.042 Uiso 1 1 calc R . .
H40C H 0.6577 0.9924 0.1971 0.042 Uiso 1 1 calc R . .
C8 C 0.5961(3) 0.1924(5) 0.4077(3) 0.0266(13) Uani 1 1 d . . .
H8A H 0.5878 0.1870 0.4432 0.032 Uiso 1 1 calc R . .
H8B H 0.5622 0.1528 0.3779 0.032 Uiso 1 1 calc R . .
C43 C 0.7447(3) 0.6215(5) 0.2544(2) 0.0212(12) Uani 1 1 d . . .
C26 C 0.8270(3) -0.0654(6) 0.3726(3) 0.048(2) Uani 1 1 d . . .
H26A H 0.7980 -0.1185 0.3797 0.072 Uiso 1 1 calc R . .
H26B H 0.8690 -0.0801 0.3992 0.072 Uiso 1 1 calc R . .
H26C H 0.8259 -0.0754 0.3341 0.072 Uiso 1 1 calc R . .
C22 C 0.9338(3) 0.2169(5) 0.6299(3) 0.0302(14) Uani 1 1 d . . .
H22 H 0.9466 0.2046 0.6693 0.036 Uiso 1 1 calc R . .
C19 C 0.9079(3) 0.4616(5) 0.5228(2) 0.0268(13) Uani 1 1 d . . .
H19A H 0.8931 0.5181 0.5439 0.032 Uiso 1 1 calc R . .
H19B H 0.9503 0.4834 0.5259 0.032 Uiso 1 1 calc R . .
C14 C 0.6662(3) 0.5179(7) 0.5716(3) 0.0455(18) Uani 1 1 d . . .
H14A H 0.6258 0.5457 0.5466 0.068 Uiso 1 1 calc R . .
H14B H 0.6921 0.5822 0.5907 0.068 Uiso 1 1 calc R . .
H14C H 0.6606 0.4667 0.5997 0.068 Uiso 1 1 calc R . .
O18 O 0.8302(6) 0.7622(8) 0.5724(4) 0.061(4) Uani 0.64(2) 1 d P A 1
O19 O 0.7402(5) 0.8153(8) 0.4965(5) 0.054(3) Uani 0.64(2) 1 d P A 1
O20 O 0.8365(8) 0.8919(9) 0.5015(7) 0.099(8) Uani 0.64(2) 1 d P A 1
O18' O 0.7846(15) 0.7684(17) 0.5686(10) 0.077(8) Uani 0.36(2) 1 d P A 2
O19' O 0.7729(16) 0.854(3) 0.4838(7) 0.103(13) Uani 0.36(2) 1 d P A 2
O20' O 0.8726(7) 0.8525(15) 0.5566(11) 0.065(9) Uani 0.36(2) 1 d P A 2
H105 H 0.791(3) 0.336(5) 0.333(2) 0.014(15) Uiso 1 1 d . . .
H104 H 0.587(3) 0.255(5) 0.168(3) 0.015(15) Uiso 1 1 d . . .
H103 H 0.610(3) 0.237(6) 0.230(3) 0.04(2) Uiso 1 1 d . . .
H102 H 0.944(3) 0.337(6) 0.386(3) 0.043(19) Uiso 1 1 d . . .
H101 H 0.975(4) 0.302(7) 0.449(3) 0.05(3) 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'
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
_geom_angle_publ_flag
O16 Fe1 O3 94.67(16) . . ?
O16 Fe1 O4 100.15(16) . . ?
O3 Fe1 O4 92.36(16) . . ?
O16 Fe1 O1 92.89(16) . . ?
O3 Fe1 O1 91.71(15) . . ?
O4 Fe1 O1 165.97(15) . . ?
O16 Fe1 O6 92.88(15) . . ?
O3 Fe1 O6 172.30(15) . . ?
O4 Fe1 O6 84.82(15) . . ?
O1 Fe1 O6 89.41(15) . . ?
O16 Fe1 N1 171.14(17) . . ?
O3 Fe1 N1 84.71(16) . . ?
O4 Fe1 N1 88.71(16) . . ?
O1 Fe1 N1 78.30(16) . . ?
O6 Fe1 N1 88.06(16) . . ?
O8 Fe3 O11 92.87(17) . . ?
O8 Fe3 O9 91.22(16) . . ?
O11 Fe3 O9 92.25(16) . . ?
O8 Fe3 O12 98.30(17) . . ?
O11 Fe3 O12 88.55(16) . . ?
O9 Fe3 O12 170.39(16) . . ?
O8 Fe3 O14 90.42(16) . . ?
O11 Fe3 O14 174.95(16) . . ?
O9 Fe3 O14 91.51(15) . . ?
O12 Fe3 O14 87.19(15) . . ?
O8 Fe3 N4 171.08(17) . . ?
O11 Fe3 N4 88.33(16) . . ?
O9 Fe3 N4 79.90(16) . . ?
O12 Fe3 N4 90.55(16) . . ?
O14 Fe3 N4 89.01(15) . . ?
O16 Fe4 O13 101.15(16) . . ?
O16 Fe4 O14 93.40(16) . . ?
O13 Fe4 O14 91.53(15) . . ?
O16 Fe4 O15 90.08(17) . . ?
O13 Fe4 O15 90.57(16) . . ?
O14 Fe4 O15 175.52(16) . . ?
O16 Fe4 N5 94.31(17) . . ?
O13 Fe4 N5 164.49(16) . . ?
O14 Fe4 N5 88.82(16) . . ?
O15 Fe4 N5 88.09(17) . . ?
O16 Fe4 N6 171.06(16) . . ?
O13 Fe4 N6 87.72(16) . . ?
O14 Fe4 N6 87.39(16) . . ?
O15 Fe4 N6 88.74(17) . . ?
N5 Fe4 N6 76.80(16) . . ?
O8 Fe2 O5 97.95(17) . . ?
O8 Fe2 O6 93.21(16) . . ?
O5 Fe2 O6 90.07(15) . . ?
O8 Fe2 O7 87.01(19) . . ?
O5 Fe2 O7 94.40(18) . . ?
O6 Fe2 O7 175.45(18) . . ?
O8 Fe2 N3 171.15(18) . . ?
O5 Fe2 N3 89.58(17) . . ?
O6 Fe2 N3 91.42(16) . . ?
O7 Fe2 N3 87.79(19) . . ?
O8 Fe2 N2 94.11(18) . . ?
O5 Fe2 N2 167.93(17) . . ?
O6 Fe2 N2 88.64(16) . . ?
O7 Fe2 N2 86.81(18) . . ?
N3 Fe2 N2 78.45(17) . . ?
O19' Cl5 O18 125.9(14) . . ?
O19' Cl5 O20 63.2(16) . . ?
O18 Cl5 O20 113.2(8) . . ?
O19' Cl5 O17 116.6(11) . . ?
O18 Cl5 O17 114.9(5) . . ?
O20 Cl5 O17 109.2(4) . . ?
O19' Cl5 O18' 113.9(19) . . ?
O18 Cl5 O18' 41.3(10) . . ?
O20 Cl5 O18' 149.6(12) . . ?
O17 Cl5 O18' 99.0(9) . . ?
O19' Cl5 O20' 116.5(15) . . ?
O18 Cl5 O20' 65.6(9) . . ?
O20 Cl5 O20' 57.5(9) . . ?
O17 Cl5 O20' 102.6(7) . . ?
O18' Cl5 O20' 106.1(14) . . ?
O19' Cl5 O19 41.9(16) . . ?
O18 Cl5 O19 105.4(6) . . ?
O20 Cl5 O19 104.7(8) . . ?
O17 Cl5 O19 108.8(5) . . ?
O18' Cl5 O19 75.5(11) . . ?
O20' Cl5 O19 148.0(8) . . ?
C51 O12 Fe3 139.6(4) . . ?
C25 O4 Fe1 139.9(4) . . ?
C7 O3 Fe1 131.2(3) . . ?
C51 O13 Fe4 132.4(4) . . ?
C17 O6 Fe2 123.7(3) . . ?
C17 O6 Fe1 114.4(3) . . ?
Fe2 O6 Fe1 121.00(17) . . ?
C9 O1 Fe1 118.0(4) . . ?
C35 O9 Fe3 119.0(3) . . ?
Fe4 O16 Fe1 146.8(2) . . ?
C25 O5 Fe2 133.9(4) . . ?
C34 N4 C27 111.6(4) . . ?
C34 N4 C36 111.7(4) . . ?
C27 N4 C36 106.3(4) . . ?
C34 N4 Fe3 107.4(3) . . ?
C27 N4 Fe3 109.9(3) . . ?
C36 N4 Fe3 109.9(3) . . ?
C33 O11 Fe3 132.9(4) . . ?
C43 O14 Fe4 119.6(3) . . ?
C43 O14 Fe3 119.9(3) . . ?
Fe4 O14 Fe3 120.52(18) . . ?
C50 N6 C46 118.2(5) . . ?
C50 N6 Fe4 124.8(4) . . ?
C46 N6 Fe4 115.0(4) . . ?
Fe2 O8 Fe3 144.0(2) . . ?
C37 C36 N4 112.5(4) . . ?
C8 N1 C10 109.4(4) . . ?
C8 N1 C1 111.6(4) . . ?
C10 N1 C1 107.7(4) . . ?
C8 N1 Fe1 106.0(3) . . ?
C10 N1 Fe1 110.9(3) . . ?
C1 N1 Fe1 111.3(3) . . ?
C38 C37 C43 119.0(5) . . ?
C38 C37 C36 121.9(5) . . ?
C43 C37 C36 118.9(5) . . ?
C24 N3 C20 118.1(5) . . ?
C24 N3 Fe2 124.8(4) . . ?
C20 N3 Fe2 116.7(4) . . ?
O6 C17 C16 121.3(5) . . ?
O6 C17 C11 118.7(5) . . ?
C16 C17 C11 120.0(5) . . ?
C19 N2 C18 113.2(5) . . ?
C19 N2 Fe2 111.3(3) . . ?
C18 N2 Fe2 113.4(3) . . ?
C29 C28 C33 119.2(5) . . ?
C29 C28 C27 117.8(5) . . ?
C33 C28 C27 123.0(5) . . ?
C43 C42 C41 118.5(5) . . ?
C43 C42 C44 119.6(5) . . ?
C41 C42 C44 121.7(5) . . ?
C20 C21 C22 119.8(5) . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 116.2(5) . . ?
C7 C2 C1 125.0(5) . . ?
C39 C41 C42 121.8(5) . . ?
C38 C39 C41 117.9(5) . . ?
C38 C39 C40 120.9(5) . . ?
C41 C39 C40 121.2(5) . . ?
O11 C33 C28 122.7(5) . . ?
O11 C33 C32 118.5(5) . . ?
C28 C33 C32 118.8(5) . . ?
C12 C13 C15 118.1(6) . . ?
C12 C13 C14 121.7(6) . . ?
C15 C13 C14 120.2(6) . . ?
C12 C11 C17 118.7(5) . . ?
C12 C11 C10 122.8(5) . . ?
C17 C11 C10 118.2(5) . . ?
N6 C46 C47 121.8(5) . . ?
N6 C46 C45 115.3(5) . . ?
C47 C46 C45 122.8(5) . . ?
C45 N5 C44 113.3(4) . . ?
C45 N5 Fe4 110.6(3) . . ?
C44 N5 Fe4 112.1(3) . . ?
C31 C32 C33 120.5(6) . . ?
C39 C38 C37 122.1(5) . . ?
C50 C49 C48 119.0(6) . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 C18 121.1(5) . . ?
C17 C16 C18 119.5(5) . . ?
C48 C47 C46 119.2(6) . . ?
N4 C34 C35 114.0(5) . . ?
C30 C31 C32 120.6(6) . . ?
N4 C27 C28 115.2(4) . . ?
C5 C6 C7 121.2(6) . . ?
N2 C18 C16 112.4(5) . . ?
N5 C44 C42 110.6(4) . . ?
O10 C35 O9 124.4(5) . . ?
O10 C35 C34 118.7(5) . . ?
O9 C35 C34 116.9(5) . . ?
N6 C50 C49 123.0(6) . . ?
N3 C20 C21 121.5(5) . . ?
N3 C20 C19 115.9(5) . . ?
C21 C20 C19 122.6(5) . . ?
C16 C15 C13 121.1(6) . . ?
O3 C7 C6 118.0(5) . . ?
O3 C7 C2 123.2(5) . . ?
C6 C7 C2 118.8(5) . . ?
C13 C12 C11 122.2(6) . . ?
N1 C10 C11 112.3(5) . . ?
N1 C1 C2 114.7(5) . . ?
C4 C3 C2 122.0(6) . . ?
C4 C5 C6 120.2(6) . . ?
C47 C48 C49 118.8(6) . . ?
N5 C45 C46 110.3(4) . . ?
C31 C30 C29 119.5(6) . . ?
O2 C9 O1 124.8(5) . . ?
O2 C9 C8 117.9(5) . . ?
O1 C9 C8 117.1(5) . . ?
N3 C24 C23 123.7(6) . . ?
C5 C4 C3 119.1(5) . . ?
O4 C25 O5 125.6(5) . . ?
O4 C25 C26 117.9(5) . . ?
O5 C25 C26 116.5(5) . . ?
C24 C23 C22 118.6(6) . . ?
O12 C51 O13 126.3(5) . . ?
O12 C51 C52 117.4(5) . . ?
O13 C51 C52 116.3(5) . . ?
C30 C29 C28 121.4(6) . . ?
N1 C8 C9 110.9(5) . . ?
O14 C43 C37 119.2(5) . . ?
O14 C43 C42 120.1(5) . . ?
C37 C43 C42 120.7(5) . . ?
C23 C22 C21 118.3(5) . . ?
N2 C19 C20 112.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O16 1.841(4) . ?
Fe1 O3 1.957(4) . ?
Fe1 O4 2.022(4) . ?
Fe1 O1 2.060(4) . ?
Fe1 O6 2.117(4) . ?
Fe1 N1 2.209(5) . ?
Fe3 O8 1.909(4) . ?
Fe3 O11 1.941(4) . ?
Fe3 O9 2.008(4) . ?
Fe3 O12 2.017(4) . ?
Fe3 O14 2.070(4) . ?
Fe3 N4 2.186(4) . ?
Fe4 O16 1.819(4) . ?
Fe4 O13 1.994(4) . ?
Fe4 O14 2.047(4) . ?
Fe4 O15 2.056(4) . ?
Fe4 N5 2.177(4) . ?
Fe4 N6 2.202(4) . ?
Fe2 O8 1.884(4) . ?
Fe2 O5 1.977(4) . ?
Fe2 O6 2.008(4) . ?
Fe2 O7 2.045(4) . ?
Fe2 N3 2.126(5) . ?
Fe2 N2 2.161(5) . ?
Cl5 O19' 1.261(18) . ?
Cl5 O18 1.405(8) . ?
Cl5 O20 1.425(8) . ?
Cl5 O17 1.432(5) . ?
Cl5 O18' 1.438(18) . ?
Cl5 O20' 1.480(14) . ?
Cl5 O19 1.499(9) . ?
O12 C51 1.243(7) . ?
O4 C25 1.260(7) . ?
O3 C7 1.348(7) . ?
O2 C9 1.241(7) . ?
O13 C51 1.274(6) . ?
O10 C35 1.225(7) . ?
O6 C17 1.363(7) . ?
O1 C9 1.280(7) . ?
O9 C35 1.291(7) . ?
O5 C25 1.262(7) . ?
N4 C34 1.484(7) . ?
N4 C27 1.489(7) . ?
N4 C36 1.502(7) . ?
O11 C33 1.347(6) . ?
O14 C43 1.369(6) . ?
N6 C50 1.339(7) . ?
N6 C46 1.349(7) . ?
C36 C37 1.497(7) . ?
N1 C8 1.476(7) . ?
N1 C10 1.485(7) . ?
N1 C1 1.493(7) . ?
C37 C38 1.389(8) . ?
C37 C43 1.389(8) . ?
N3 C24 1.333(7) . ?
N3 C20 1.350(7) . ?
C17 C16 1.397(8) . ?
C17 C11 1.402(8) . ?
N2 C19 1.477(7) . ?
N2 C18 1.486(7) . ?
C28 C29 1.397(8) . ?
C28 C33 1.398(8) . ?
C28 C27 1.507(8) . ?
C42 C43 1.393(8) . ?
C42 C41 1.397(8) . ?
C42 C44 1.504(7) . ?
C21 C20 1.371(8) . ?
C21 C22 1.388(8) . ?
C2 C3 1.396(8) . ?
C2 C7 1.405(8) . ?
C2 C1 1.507(8) . ?
C41 C39 1.394(8) . ?
C39 C38 1.378(8) . ?
C39 C40 1.513(8) . ?
C33 C32 1.402(8) . ?
C13 C12 1.381(9) . ?
C13 C15 1.401(9) . ?
C13 C14 1.516(9) . ?
C11 C12 1.384(8) . ?
C11 C10 1.500(8) . ?
C46 C47 1.382(8) . ?
C46 C45 1.502(8) . ?
N5 C45 1.478(7) . ?
N5 C44 1.481(7) . ?
C32 C31 1.388(8) . ?
C49 C50 1.364(8) . ?
C49 C48 1.386(9) . ?
C16 C15 1.387(8) . ?
C16 C18 1.508(8) . ?
C47 C48 1.379(9) . ?
C34 C35 1.501(8) . ?
C31 C30 1.371(9) . ?
C6 C5 1.387(8) . ?
C6 C7 1.400(8) . ?
C20 C19 1.506(8) . ?
C3 C4 1.385(8) . ?
C5 C4 1.380(9) . ?
C30 C29 1.377(8) . ?
C9 C8 1.512(8) . ?
C24 C23 1.361(8) . ?
C25 C26 1.511(8) . ?
C52 C51 1.498(8) . ?
C23 C22 1.385(8) . ?
