#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012996.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_7012996
loop_
_publ_author_name
'Li, Dong-feng'
'Liao, Zhan-ru'
'Wei, Yong-ge'
'Du, Fei'
'Wang, Ming'
'Chen, Wen-xue'
'Li, Wu-ke'
'Mao, Xi-an'
_publ_section_title
;
 Synthesis, characterization and catalytic ATP-hydrolysis of two
 tetrairon(iii) complexes bridged by succinate/terephthalate with
 tris(2-benzimidazolylmethyl) amineElectronic supplementary information
 (ESI) available: Fig. S1: 1H NMR spectrum of 2 in d6-DMSO at room
 temperature. See http://www.rsc.org/suppdata/dt/b3/b303369b/
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2164
_journal_paper_doi               10.1039/b303369b
_journal_year                    2003
_chemical_formula_moiety
;
[Fe4O2(NTB)4(SUC)](ClO4)4.(OH)2.(CH3CH2OH)2.(CH3CN)1.5.(H2O)6
;
_chemical_formula_sum            'C107 H118.5 Cl4 Fe4 N29.5 O32'
_chemical_formula_weight         2695.01
_chemical_name_common
(Fe4O2(NTB)4(SUC))(ClO4)4.(OH)2.(CH3CH2OH)2.(CH3CN)1.5.(H2O)6
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 95.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.007(5)
_cell_length_b                   16.885(3)
_cell_length_c                   35.909(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     15096(5)
_computing_cell_refinement
; 
Psi scan (Coppens,P., Leiserowitz,L. & Rabinovich,D. (1965) Acta Cryst. 18, 
1035-1035 
;
_computing_data_collection
; 
Psi scan (Coppens,P., Leiserowitz,L. & Rabinovich,D. (1965) Acta Cryst. 18, 
1035-1035 
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1990)'
_computing_publication_material  'SHELXL97 CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       'ω scan'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5580
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.235
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                4831
_reflns_number_total             9178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303369b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'PSI Scan' changed to 'psi-scan'
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      C2/c
_cod_original_formula_sum        'C107 H118.50 Cl4 Fe4 N29.5 O32'
_cod_database_code               7012996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.09239(2) 0.25280(4) 0.362236(15) 0.06066(18) Uani 1 1 d . . .
Fe2 Fe 0.00550(2) 0.11739(4) 0.376974(15) 0.06138(18) Uani 1 1 d . . .
O1 O 0.07082(10) 0.20946(17) 0.31178(7) 0.0672(9) Uani 1 1 d . . .
O2 O 0.00627(10) 0.12481(18) 0.31911(7) 0.0698(9) Uani 1 1 d . . .
O3 O 0.05111(10) 0.19380(17) 0.38952(7) 0.0632(8) Uani 1 1 d . . .
N1 N -0.02002(12) 0.0788(2) 0.42736(9) 0.0653(11) Uani 1 1 d . . .
N2 N -0.07567(14) 0.0134(2) 0.45937(10) 0.0854(13) Uani 1 1 d . . .
H2B H -0.1004 -0.0197 0.4638 0.103 Uiso 1 1 calc R . .
N3 N 0.05185(13) 0.0152(2) 0.37594(10) 0.0738(12) Uani 1 1 d . . .
N4 N 0.06221(17) -0.1054(2) 0.36008(12) 0.1007(15) Uani 1 1 d . . .
H4B H 0.0556 -0.1509 0.3499 0.121 Uiso 1 1 calc R . .
N5 N -0.07156(13) 0.1688(2) 0.36834(9) 0.0731(12) Uani 1 1 d . . .
N6 N -0.15689(15) 0.1678(3) 0.34598(11) 0.1024(16) Uani 1 1 d . . .
H6A H -0.1866 0.1516 0.3345 0.123 Uiso 1 1 calc R . .
N7 N -0.05498(14) 0.0159(2) 0.35710(10) 0.0818(12) Uani 1 1 d . . .
N8 N 0.21106(16) 0.4146(3) 0.33984(12) 0.1057(15) Uani 1 1 d . . .
H8C H 0.2338 0.4481 0.3501 0.127 Uiso 1 1 calc R . .
N9 N 0.14555(13) 0.3288(2) 0.33439(9) 0.0718(11) Uani 1 1 d . . .
N10 N 0.01258(17) 0.4474(3) 0.39671(13) 0.1105(17) Uani 1 1 d . . .
H10B H 0.0087 0.4780 0.4154 0.133 Uiso 1 1 calc R . .
N11 N 0.04284(13) 0.3524(2) 0.36416(10) 0.0708(11) Uani 1 1 d . . .
N12 N 0.23498(15) 0.1808(3) 0.42060(13) 0.1104(17) Uani 1 1 d . . .
H12B H 0.2556 0.1860 0.4410 0.133 Uiso 1 1 calc R . .
N13 N 0.16477(13) 0.1951(2) 0.38032(9) 0.0729(12) Uani 1 1 d . . .
N14 N 0.12977(14) 0.3272(2) 0.41119(9) 0.0820(13) Uani 1 1 d . . .
C1 C -0.01609(16) 0.1064(3) 0.46406(11) 0.0664(13) Uani 1 1 d . . .
C2 C 0.01572(19) 0.1638(3) 0.48144(13) 0.0896(17) Uani 1 1 d . . .
H2A H 0.0397 0.1922 0.4683 0.107 Uiso 1 1 calc R . .
C3 C 0.0115(2) 0.1790(3) 0.51928(14) 0.106(2) Uani 1 1 d . . .
H3A H 0.0321 0.2188 0.5315 0.128 Uiso 1 1 calc R . .
C4 C -0.0230(2) 0.1350(4) 0.53841(14) 0.114(2) Uani 1 1 d . . .
H4A H -0.0243 0.1447 0.5638 0.137 Uiso 1 1 calc R . .
C5 C -0.0555(2) 0.0779(3) 0.52191(14) 0.0992(18) Uani 1 1 d . . .
H5A H -0.0798 0.0502 0.5351 0.119 Uiso 1 1 calc R . .
C6 C -0.05048(17) 0.0630(3) 0.48450(13) 0.0754(15) Uani 1 1 d . . .
C7 C -0.05588(17) 0.0237(3) 0.42611(12) 0.0757(15) Uani 1 1 d . . .
C8 C -0.07360(19) -0.0216(3) 0.39135(13) 0.0912(17) Uani 1 1 d . . .
H8A H -0.0596 -0.0751 0.3937 0.109 Uiso 1 1 calc R . .
H8B H -0.1125 -0.0248 0.3887 0.109 Uiso 1 1 calc R . .
C9 C 0.10002(18) -0.0104(3) 0.39298(12) 0.0754(15) Uani 1 1 d . . .
C10 C 0.13838(18) 0.0263(3) 0.41811(14) 0.0927(17) Uani 1 1 d . . .
H10A H 0.1341 0.0784 0.4257 0.111 Uiso 1 1 calc R . .
C11 C 0.18307(19) -0.0180(4) 0.43134(16) 0.105(2) Uani 1 1 d . . .
H11A H 0.2090 0.0058 0.4479 0.126 Uiso 1 1 calc R . .
C12 C 0.1904(2) -0.0925(4) 0.42147(19) 0.138(3) Uani 1 1 d . . .
H12A H 0.2202 -0.1205 0.4319 0.165 Uiso 1 1 calc R . .
C13 C 0.1528(2) -0.1294(4) 0.39492(19) 0.140(3) Uani 1 1 d . . .
H13B H 0.1581 -0.1805 0.3863 0.168 Uiso 1 1 calc R . .
C14 C 0.1083(2) -0.0865(3) 0.38273(13) 0.0899(17) Uani 1 1 d . . .
C15 C 0.03029(19) -0.0446(3) 0.35631(13) 0.0785(15) Uani 1 1 d . . .
C16 C -0.02331(19) -0.0387(3) 0.33680(14) 0.0895(17) Uani 1 1 d . . .
H16A H -0.0210 -0.0197 0.3115 0.107 Uiso 1 1 calc R . .
H16B H -0.0402 -0.0905 0.3354 0.107 Uiso 1 1 calc R . .
C17 C -0.09497(17) 0.2368(3) 0.37953(14) 0.0847(16) Uani 1 1 d . . .
C19 C -0.1085(2) 0.3554(4) 0.41043(18) 0.125(2) Uani 1 1 d . . .
H19A H -0.0965 0.3973 0.4258 0.150 Uiso 1 1 calc R . .
C18 C -0.0756(2) 0.2975(3) 0.40266(15) 0.0987(19) Uani 1 1 d . . .
H18A H -0.0399 0.2978 0.4127 0.118 Uiso 1 1 calc R . .
C20 C -0.1638(3) 0.3516(4) 0.39425(19) 0.143(3) Uani 1 1 d . . .
H20A H -0.1869 0.3913 0.4009 0.172 Uiso 1 1 calc R . .
C21 C -0.1849(2) 0.2953(4) 0.37029(19) 0.127(2) Uani 1 1 d . . .
H21A H -0.2198 0.2974 0.3589 0.152 Uiso 1 1 calc R . .
C22 C -0.14960(19) 0.2342(4) 0.36422(14) 0.0928(18) Uani 1 1 d . . .
C23 C -0.10936(17) 0.1291(3) 0.34845(13) 0.0800(16) Uani 1 1 d . . .
C24 C -0.09948(18) 0.0535(3) 0.33285(14) 0.0889(18) Uani 1 1 d . . .
H24A H -0.0894 0.0594 0.3076 0.107 Uiso 1 1 calc R . .
H24B H -0.1315 0.0209 0.3321 0.107 Uiso 1 1 calc R . .
C25 C 0.16639(17) 0.3377(3) 0.30033(13) 0.0804(15) Uani 1 1 d . . .
C26 C 0.1518(2) 0.3017(3) 0.26595(13) 0.0962(18) Uani 1 1 d . . .
H26A H 0.1240 0.2649 0.2635 0.115 Uiso 1 1 calc R . .
C27 C 0.1788(3) 0.3211(4) 0.23591(16) 0.125(2) Uani 1 1 d . . .
H27A H 0.1691 0.2991 0.2125 0.150 Uiso 1 1 calc R . .
C28 C 0.2216(3) 0.3751(5) 0.24119(19) 0.154(3) Uani 1 1 d . . .
H28A H 0.2403 0.3877 0.2208 0.185 Uiso 1 1 calc R . .
C29 C 0.2369(2) 0.4098(4) 0.27450(18) 0.139(2) Uani 1 1 d . . .
H29A H 0.2664 0.4435 0.2774 0.167 Uiso 1 1 calc R . .
C30 C 0.2069(2) 0.3933(3) 0.30412(15) 0.0971(18) Uani 1 1 d . . .
C31 C 0.17395(18) 0.3751(3) 0.35738(13) 0.0811(16) Uani 1 1 d . . .
C32 C 0.16660(19) 0.3852(3) 0.39682(13) 0.0909(17) Uani 1 1 d . . .
H32A H 0.1529 0.4380 0.4006 0.109 Uiso 1 1 calc R . .
H32B H 0.2013 0.3810 0.4112 0.109 Uiso 1 1 calc R . .
C33 C 0.00344(18) 0.3918(3) 0.34156(14) 0.0840(16) Uani 1 1 d . . .
C34 C -0.0178(2) 0.3786(3) 0.30431(15) 0.1000(19) Uani 1 1 d . . .
H34A H -0.0048 0.3380 0.2902 0.120 Uiso 1 1 calc R . .
C35 C -0.0578(2) 0.4272(4) 0.2897(2) 0.138(3) Uani 1 1 d . . .
H35A H -0.0727 0.4206 0.2651 0.165 Uiso 1 1 calc R . .
C36 C -0.0758(3) 0.4851(5) 0.3112(2) 0.152(3) Uani 1 1 d . . .
H36A H -0.1043 0.5156 0.3008 0.182 Uiso 1 1 calc R . .
C37 C -0.0557(2) 0.5031(4) 0.3473(2) 0.142(3) Uani 1 1 d . . .
H37A H -0.0681 0.5457 0.3605 0.171 Uiso 1 1 calc R . .
C38 C -0.0162(2) 0.4531(3) 0.36202(18) 0.105(2) Uani 1 1 d . . .
C39 C 0.04651(19) 0.3885(3) 0.39687(14) 0.0806(16) Uani 1 1 d . . .
C40 C 0.0842(2) 0.3631(3) 0.42778(13) 0.0962(18) Uani 1 1 d . . .
H40A H 0.0675 0.3248 0.4432 0.115 Uiso 1 1 calc R . .
H40B H 0.0961 0.4080 0.4433 0.115 Uiso 1 1 calc R . .
C41 C 0.19983(17) 0.1426(3) 0.36495(13) 0.0813(16) Uani 1 1 d . . .
C42 C 0.1954(2) 0.1019(3) 0.33258(16) 0.106(2) Uani 1 1 d . . .
H42A H 0.1656 0.1077 0.3153 0.127 Uiso 1 1 calc R . .
C43 C 0.2365(2) 0.0518(4) 0.3261(2) 0.138(3) Uani 1 1 d . . .
H43A H 0.2351 0.0229 0.3040 0.165 Uiso 1 1 calc R . .
C44 C 0.2815(3) 0.0439(4) 0.3533(2) 0.156(3) Uani 1 1 d . . .
H44A H 0.3084 0.0081 0.3487 0.187 Uiso 1 1 calc R . .
C45 C 0.2867(2) 0.0846(4) 0.3842(2) 0.142(3) Uani 1 1 d U . .
H45A H 0.3173 0.0800 0.4009 0.171 Uiso 1 1 calc R . .
C46 C 0.24432(19) 0.1361(4) 0.39162(17) 0.104(2) Uani 1 1 d . . .
C47 C 0.18692(19) 0.2169(3) 0.41218(13) 0.0859(17) Uani 1 1 d . . .
C48 C 0.16057(19) 0.2696(3) 0.43577(13) 0.0964(18) Uani 1 1 d . . .
H48A H 0.1868 0.2969 0.4528 0.116 Uiso 1 1 calc R . .
H48B H 0.1366 0.2402 0.4504 0.116 Uiso 1 1 calc R . .
C49 C 0.03510(15) 0.1625(3) 0.29967(11) 0.0582(12) Uani 1 1 d . . .
C50 C 0.02627(15) 0.1549(4) 0.25797(11) 0.0874(18) Uani 1 1 d . . .
H50A H 0.0450 0.1982 0.2470 0.105 Uiso 1 1 calc R . .
H50B H 0.0430 0.1061 0.2508 0.105 Uiso 1 1 calc R . .
Cl1 Cl -0.11466(7) -0.05702(16) 0.23711(5) 0.1920(11) Uani 1 1 d DU . .
O4 O -0.1450(2) -0.0965(4) 0.20870(14) 0.239(3) Uani 1 1 d DU A .
O5 O -0.1437(3) 0.0083(5) 0.2490(2) 0.192(4) Uani 0.50 1 d PDU A 1
O6 O -0.1085(4) -0.1073(5) 0.26813(19) 0.202(4) Uani 0.50 1 d PDU A 1
O7 O -0.0631(2) -0.0361(7) 0.2295(3) 0.211(4) Uani 0.50 1 d PDU A 1
O5A O -0.0655(3) -0.0959(7) 0.2459(4) 0.290(6) Uani 0.50 1 d PDU A 2
O6A O -0.1379(4) -0.0451(10) 0.2693(2) 0.263(6) Uani 0.50 1 d PDU A 2
O7A O -0.0977(5) 0.0094(5) 0.2179(3) 0.289(6) Uani 0.50 1 d PDU A 2
Cl2 Cl -0.18400(6) -0.14104(12) 0.47083(5) 0.1529(7) Uani 1 1 d DU . .
O8 O -0.1492(2) -0.1112(4) 0.49822(15) 0.230(3) Uani 1 1 d DU B .
O9 O -0.1716(5) -0.2204(4) 0.4695(4) 0.230(5) Uani 0.50 1 d PDU B 1
O10 O -0.1783(5) -0.1058(6) 0.4376(2) 0.222(5) Uani 0.50 1 d PDU B 1
O11 O -0.2340(2) -0.1333(8) 0.4832(3) 0.221(5) Uani 0.50 1 d PDU B 1
O9A O -0.2220(3) -0.1062(7) 0.4470(3) 0.261(6) Uani 0.50 1 d PDU B 2
O10A O -0.1424(3) -0.1537(9) 0.4482(3) 0.239(5) Uani 0.50 1 d PDU B 2
O11A O -0.2074(3) -0.2071(4) 0.4830(3) 0.201(4) Uani 0.50 1 d PDU B 2
O12 O -0.2560(2) 0.1308(5) 0.31104(18) 0.198(3) Uani 0.75 1 d PDU . .
C51 C -0.2568(4) 0.1346(9) 0.2726(3) 0.258(6) Uani 0.75 1 d PDU . .
H51A H -0.2348 0.0920 0.2642 0.309 Uiso 0.75 1 calc PR . .
H51B H -0.2406 0.1842 0.2659 0.309 Uiso 0.75 1 calc PR . .
C52 C -0.3114(5) 0.1289(13) 0.2523(5) 0.352(9) Uani 0.75 1 d PDU . .
H52A H -0.3089 0.1358 0.2260 0.527 Uiso 0.75 1 calc PR . .
H52B H -0.3340 0.1694 0.2611 0.527 Uiso 0.75 1 calc PR . .
H52C H -0.3264 0.0778 0.2567 0.527 Uiso 0.75 1 calc PR . .
N15 N -0.0866(8) 0.5472(14) 0.1892(5) 0.199(9) Uani 0.25 1 d PDU . .
C53 C -0.1015(13) 0.575(2) 0.1595(7) 0.218(10) Uani 0.25 1 d PDU . .
C54 C -0.1355(14) 0.601(2) 0.1257(7) 0.239(14) Uani 0.25 1 d PDU . .
H54A H -0.1184 0.5874 0.1038 0.359 Uiso 0.25 1 calc PR . .
H54B H -0.1401 0.6579 0.1265 0.359 Uiso 0.25 1 calc PR . .
H54C H -0.1699 0.5761 0.1250 0.359 Uiso 0.25 1 calc PR . .
O13 O -0.2415(6) 0.1030(19) 0.4384(7) 0.268(11) Uani 0.25 1 d PDU . .
H13A H -0.2356 0.0674 0.4239 0.402 Uiso 0.25 1 calc PR . .
C55 C -0.1927(8) 0.1267(10) 0.4586(7) 0.246(10) Uani 0.25 1 d PDU . .
H55A H -0.1659 0.1337 0.4410 0.295 Uiso 0.25 1 calc PR . .
H55B H -0.1805 0.0843 0.4755 0.295 Uiso 0.25 1 calc PR . .
C56 C -0.1963(16) 0.2021(14) 0.4809(9) 0.283(14) Uani 0.25 1 d PDU . .
H56A H -0.1610 0.2167 0.4916 0.425 Uiso 0.25 1 calc PR . .
H56B H -0.2193 0.1937 0.5005 0.425 Uiso 0.25 1 calc PR . .
H56C H -0.2107 0.2437 0.4647 0.425 Uiso 0.25 1 calc PR . .
N16 N -0.1623(5) 0.6181(13) 0.4707(4) 0.244(8) Uani 0.50 1 d PDU C 2
C57 C -0.1130(4) 0.6093(11) 0.4616(3) 0.147(5) Uani 0.50 1 d PDU C 2
C58 C -0.0608(5) 0.5813(10) 0.4634(4) 0.192(6) Uani 0.50 1 d PDU C 2
H58A H -0.0409 0.6111 0.4466 0.288 Uiso 0.50 1 calc PR C 2
H58B H -0.0611 0.5264 0.4564 0.288 Uiso 0.50 1 calc PR C 2
H58C H -0.0443 0.5869 0.4885 0.288 Uiso 0.50 1 calc PR C 2
OW1 O 0.28432(18) 0.5044(4) 0.38721(17) 0.197(3) Uani 1 1 d . . .
OW2 O 0.0220(6) -0.2459(8) 0.3290(4) 0.238(5) Uani 0.50 1 d PU . .
OW3 O 0.1732(6) -0.2500(8) 0.3219(5) 0.252(7) Uani 0.50 1 d P . .
OW4 O 0.0000 -0.1948(15) 0.2500 0.311(13) Uani 0.50 2 d SP . .
OW5 O -0.1660(4) 0.5279(7) 0.4919(2) 0.178(4) Uani 0.50 1 d P D 1
O5WA O -0.1709(7) 0.5054(13) 0.5260(5) 0.309(9) Uiso 0.50 1 d P E 2
OW6 O -0.1656(7) -0.2194(9) 0.3467(4) 0.259(7) Uani 0.50 1 d P F 3
OW7 O -0.0806(12) -0.2353(18) 0.3715(9) 0.243(8) Uani 0.25 1 d PU G 3
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
_geom_angle_publ_flag
O3 Fe1 O1 99.97(12) . . ?
O3 Fe1 N11 93.20(13) . . ?
O1 Fe1 N11 102.44(13) . . ?
O3 Fe1 N13 95.55(13) . . ?
O1 Fe1 N13 105.31(13) . . ?
N11 Fe1 N13 148.90(14) . . ?
O3 Fe1 N9 174.43(12) . . ?
O1 Fe1 N9 85.58(12) . . ?
N11 Fe1 N9 85.95(14) . . ?
N13 Fe1 N9 82.49(13) . . ?
O3 Fe1 N14 95.74(12) . . ?
O1 Fe1 N14 164.17(13) . . ?
N11 Fe1 N14 74.58(14) . . ?
N13 Fe1 N14 74.88(14) . . ?
N9 Fe1 N14 78.72(13) . . ?
O3 Fe2 N1 104.60(12) . . ?
O3 Fe2 N3 105.35(13) . . ?
N1 Fe2 N3 88.43(14) . . ?
O3 Fe2 O2 98.38(12) . . ?
N1 Fe2 O2 156.80(12) . . ?
N3 Fe2 O2 88.57(13) . . ?
O3 Fe2 N5 107.35(14) . . ?
N1 Fe2 N5 84.62(13) . . ?
N3 Fe2 N5 147.27(14) . . ?
O2 Fe2 N5 85.53(12) . . ?
O3 Fe2 N7 177.24(13) . . ?
N1 Fe2 N7 78.16(13) . . ?
N3 Fe2 N7 74.56(14) . . ?
O2 Fe2 N7 78.86(12) . . ?
N5 Fe2 N7 72.72(14) . . ?
C49 O1 Fe1 132.9(3) . . ?
C49 O2 Fe2 131.2(3) . . ?
Fe2 O3 Fe1 131.55(15) . . ?
C7 N1 C1 105.2(3) . . ?
C7 N1 Fe2 117.7(3) . . ?
C1 N1 Fe2 135.9(3) . . ?
C6 N2 C7 109.0(4) . . ?
C15 N3 C9 107.2(4) . . ?
C15 N3 Fe2 116.4(3) . . ?
C9 N3 Fe2 136.3(3) . . ?
C15 N4 C14 110.4(4) . . ?
C23 N5 C17 106.4(4) . . ?
C23 N5 Fe2 118.0(3) . . ?
C17 N5 Fe2 135.5(3) . . ?
C22 N6 C23 107.6(4) . . ?
C16 N7 C24 112.9(4) . . ?
C16 N7 C8 111.7(4) . . ?
C24 N7 C8 112.8(4) . . ?
C16 N7 Fe2 104.4(3) . . ?
C24 N7 Fe2 106.9(3) . . ?
C8 N7 Fe2 107.4(3) . . ?
C30 N8 C31 108.8(4) . . ?
C31 N9 C25 105.6(4) . . ?
C31 N9 Fe1 112.8(3) . . ?
C25 N9 Fe1 140.7(3) . . ?
C39 N10 C38 109.9(5) . . ?
C39 N11 C33 106.6(4) . . ?
C39 N11 Fe1 114.1(3) . . ?
C33 N11 Fe1 139.1(3) . . ?
C46 N12 C47 107.4(4) . . ?
C47 N13 C41 107.5(4) . . ?
C47 N13 Fe1 115.5(3) . . ?
C41 N13 Fe1 136.5(3) . . ?
C40 N14 C32 113.8(4) . . ?
C40 N14 C48 114.2(4) . . ?
C32 N14 C48 109.8(4) . . ?
C40 N14 Fe1 105.2(3) . . ?
C32 N14 Fe1 108.7(3) . . ?
C48 N14 Fe1 104.5(3) . . ?
C2 C1 C6 119.7(4) . . ?
C2 C1 N1 131.0(4) . . ?
C6 C1 N1 109.3(4) . . ?
C1 C2 C3 118.8(5) . . ?
C4 C3 C2 119.7(5) . . ?
C5 C4 C3 123.0(5) . . ?
C4 C5 C6 116.5(5) . . ?
N2 C6 C5 133.2(4) . . ?
N2 C6 C1 104.4(4) . . ?
C5 C6 C1 122.2(5) . . ?
N1 C7 N2 112.0(4) . . ?
N1 C7 C8 123.3(4) . . ?
N2 C7 C8 124.7(4) . . ?
N7 C8 C7 112.3(4) . . ?
C14 C9 N3 109.2(4) . . ?
C14 C9 C10 118.8(4) . . ?
N3 C9 C10 132.0(5) . . ?
C11 C10 C9 117.6(5) . . ?
C12 C11 C10 123.1(5) . . ?
C11 C12 C13 119.8(6) . . ?
C14 C13 C12 116.8(6) . . ?
C9 C14 C13 123.8(5) . . ?
C9 C14 N4 103.7(4) . . ?
C13 C14 N4 132.4(6) . . ?
N4 C15 N3 109.4(4) . . ?
N4 C15 C16 129.2(5) . . ?
N3 C15 C16 121.2(4) . . ?
N7 C16 C15 108.8(4) . . ?
N5 C17 C18 131.7(4) . . ?
N5 C17 C22 106.4(4) . . ?
C18 C17 C22 121.8(5) . . ?
C18 C19 C20 118.1(6) . . ?
C19 C18 C17 119.0(5) . . ?
C21 C20 C19 125.8(6) . . ?
C20 C21 C22 113.9(5) . . ?
N6 C22 C21 131.1(5) . . ?
N6 C22 C17 107.8(5) . . ?
C21 C22 C17 121.1(5) . . ?
N5 C23 N6 111.8(5) . . ?
N5 C23 C24 121.9(4) . . ?
N6 C23 C24 126.3(4) . . ?
C23 C24 N7 107.4(4) . . ?
C30 C25 N9 108.7(4) . . ?
C30 C25 C26 120.9(5) . . ?
N9 C25 C26 130.4(4) . . ?
C27 C26 C25 119.2(5) . . ?
C26 C27 C28 118.4(6) . . ?
C29 C28 C27 123.3(6) . . ?
C28 C29 C30 117.5(6) . . ?
N8 C30 C25 105.7(4) . . ?
N8 C30 C29 133.5(5) . . ?
C25 C30 C29 120.4(5) . . ?
N9 C31 N8 111.1(4) . . ?
N9 C31 C32 125.3(4) . . ?
N8 C31 C32 123.5(4) . . ?
C31 C32 N14 113.8(4) . . ?
C38 C33 N11 108.4(4) . . ?
C38 C33 C34 120.0(5) . . ?
N11 C33 C34 131.6(5) . . ?
C35 C34 C33 118.0(6) . . ?
C36 C35 C34 119.1(7) . . ?
C35 C36 C37 126.1(7) . . ?
C38 C37 C36 114.4(7) . . ?
C37 C38 N10 133.4(6) . . ?
C37 C38 C33 122.3(6) . . ?
N10 C38 C33 104.2(5) . . ?
N10 C39 N11 110.9(4) . . ?
N10 C39 C40 127.1(5) . . ?
N11 C39 C40 122.0(4) . . ?
C39 C40 N14 106.6(4) . . ?
C42 C41 N13 131.5(4) . . ?
C42 C41 C46 123.0(5) . . ?
N13 C41 C46 105.5(4) . . ?
C41 C42 C43 117.4(5) . . ?
C42 C43 C44 120.0(7) . . ?
C45 C44 C43 123.0(7) . . ?
C44 C45 C46 117.9(6) . . ?
N12 C46 C41 107.8(5) . . ?
N12 C46 C45 133.5(5) . . ?
C41 C46 C45 118.7(6) . . ?
N13 C47 N12 111.8(5) . . ?
N13 C47 C48 121.6(4) . . ?
N12 C47 C48 126.5(4) . . ?
C47 C48 N14 107.3(4) . . ?
O2 C49 O1 125.0(4) . . ?
O2 C49 C50 119.0(4) . . ?
O1 C49 C50 116.0(4) . . ?
C50 C50 C49 117.3(5) 2 . ?
O6A Cl1 O4 116.8(5) . . ?
O6A Cl1 O7 127.6(7) . . ?
O4 Cl1 O7 115.6(5) . . ?
O6A Cl1 O6 55.6(7) . . ?
O4 Cl1 O6 107.8(5) . . ?
O7 Cl1 O6 106.1(6) . . ?
O6A Cl1 O7A 118.2(9) . . ?
O4 Cl1 O7A 101.1(6) . . ?
O7 Cl1 O7A 51.1(6) . . ?
O6 Cl1 O7A 149.5(6) . . ?
O6A Cl1 O5A 108.3(7) . . ?
O4 Cl1 O5A 110.4(6) . . ?
O7 Cl1 O5A 49.7(7) . . ?
O6 Cl1 O5A 60.5(7) . . ?
O7A Cl1 O5A 100.8(7) . . ?
O6A Cl1 O5 49.5(7) . . ?
O4 Cl1 O5 109.7(4) . . ?
O7 Cl1 O5 112.1(6) . . ?
O6 Cl1 O5 104.8(5) . . ?
O7A Cl1 O5 73.2(6) . . ?
O5A Cl1 O5 139.8(7) . . ?
O8 Cl2 O11A 110.0(5) . . ?
O8 Cl2 O9A 131.8(6) . . ?
O11A Cl2 O9A 105.3(6) . . ?
O8 Cl2 O10 111.4(5) . . ?
O11A Cl2 O10 137.2(6) . . ?
O9A Cl2 O10 51.5(6) . . ?
O8 Cl2 O11 105.9(5) . . ?
O11A Cl2 O11 62.5(6) . . ?
O9A Cl2 O11 63.6(6) . . ?
O10 Cl2 O11 114.8(7) . . ?
O8 Cl2 O9 104.9(6) . . ?
O11A Cl2 O9 46.7(6) . . ?
O9A Cl2 O9 123.2(7) . . ?
O10 Cl2 O9 110.7(7) . . ?
O11 Cl2 O9 108.6(7) . . ?
O8 Cl2 O10A 90.9(5) . . ?
O11A Cl2 O10A 115.5(7) . . ?
O9A Cl2 O10A 102.5(6) . . ?
O10 Cl2 O10A 53.7(7) . . ?
O11 Cl2 O10A 162.8(6) . . ?
O9 Cl2 O10A 69.3(8) . . ?
O12 C51 C52 114.4(10) . . ?
N15 C53 C54 163(4) . . ?
O13 C55 C56 115(2) . . ?
N16 C57 C58 158.4(16) . . ?
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 O3 1.791(3) . ?
Fe1 O1 1.982(3) . ?
Fe1 N11 2.094(4) . ?
Fe1 N13 2.104(3) . ?
Fe1 N9 2.159(4) . ?
Fe1 N14 2.288(4) . ?
Fe2 O3 1.753(3) . ?
Fe2 N1 2.078(3) . ?
Fe2 N3 2.081(4) . ?
Fe2 O2 2.083(3) . ?
Fe2 N5 2.110(3) . ?
Fe2 N7 2.353(4) . ?
O1 C49 1.242(5) . ?
O2 C49 1.227(5) . ?
N1 C7 1.290(5) . ?
N1 C1 1.393(5) . ?
N2 C6 1.345(6) . ?
N2 C7 1.346(5) . ?
N3 C15 1.318(6) . ?
N3 C9 1.369(5) . ?
N4 C15 1.299(6) . ?
N4 C14 1.384(6) . ?
N5 C23 1.315(5) . ?
N5 C17 1.366(6) . ?
N6 C22 1.302(7) . ?
N6 C23 1.353(6) . ?
N7 C16 1.455(6) . ?
N7 C24 1.489(6) . ?
N7 C8 1.495(6) . ?
N8 C30 1.327(7) . ?
N8 C31 1.346(6) . ?
N9 C31 1.298(6) . ?
N9 C25 1.382(6) . ?
N10 C39 1.306(6) . ?
N10 C38 1.382(7) . ?
N11 C39 1.319(6) . ?
N11 C33 1.386(6) . ?
N12 C46 1.324(7) . ?
N12 C47 1.356(6) . ?
N13 C47 1.278(5) . ?
N13 C41 1.396(6) . ?
N14 C40 1.465(6) . ?
N14 C32 1.471(6) . ?
N14 C48 1.481(6) . ?
C1 C2 1.366(6) . ?
C1 C6 1.391(6) . ?
C2 C3 1.396(7) . ?
C3 C4 1.371(8) . ?
C4 C5 1.361(8) . ?
C5 C6 1.384(7) . ?
C7 C8 1.496(6) . ?
C9 C14 1.357(7) . ?
C9 C10 1.399(6) . ?
C10 C11 1.391(7) . ?
C11 C12 1.324(9) . ?
C12 C13 1.421(9) . ?
C13 C14 1.364(8) . ?
C15 C16 1.457(6) . ?
C17 C18 1.378(7) . ?
C17 C22 1.425(6) . ?
C19 C18 1.325(8) . ?
C19 C20 1.451(8) . ?
C20 C21 1.355(9) . ?
C21 C22 1.388(8) . ?
C23 C24 1.425(7) . ?
C25 C30 1.379(7) . ?
C25 C26 1.393(7) . ?
C26 C27 1.364(7) . ?
C27 C28 1.405(9) . ?
C28 C29 1.354(9) . ?
C29 C30 1.386(8) . ?
C31 C32 1.455(6) . ?
C33 C38 1.385(7) . ?
C33 C34 1.410(7) . ?
C34 C35 1.362(8) . ?
C35 C36 1.349(10) . ?
C36 C37 1.377(10) . ?
C37 C38 1.370(8) . ?
C39 C40 1.453(7) . ?
C41 C42 1.346(7) . ?
C41 C46 1.403(7) . ?
C42 C43 1.367(8) . ?
C43 C44 1.425(9) . ?
C44 C45 1.301(10) . ?
C45 C46 1.416(8) . ?
C47 C48 1.430(7) . ?
C49 C50 1.499(5) . ?
C50 C50 1.383(7) 2 ?
Cl1 O6A 1.357(7) . ?
Cl1 O4 1.384(5) . ?
Cl1 O7 1.390(6) . ?
Cl1 O6 1.398(7) . ?
Cl1 O7A 1.402(8) . ?
Cl1 O5A 1.403(7) . ?
Cl1 O5 1.409(7) . ?
Cl2 O8 1.349(5) . ?
Cl2 O11A 1.351(6) . ?
Cl2 O9A 1.352(7) . ?
Cl2 O10 1.352(7) . ?
Cl2 O11 1.371(7) . ?
Cl2 O9 1.377(6) . ?
Cl2 O10A 1.394(7) . ?
O12 C51 1.381(11) . ?
C51 C52 1.490(13) . ?
N15 C53 1.19(2) . ?
C53 C54 1.48(3) . ?
O13 C55 1.417(17) . ?
C55 C56 1.511(19) . ?
N16 C57 1.313(16) . ?
C57 C58 1.384(16) . ?
