#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311277.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_4311277
loop_
_publ_author_name
'Rolf W. Saalfrank'
'Christian Deutscher'
'Stefan Sperner'
'Takayuki Nakajima'
'Ayuk M. Ako'
'Eveline Uller'
'Frank Hampel'
'Frank W. Heinemann'
_publ_contact_author             'Dr. Frank Hampel'
_publ_contact_author_email       hampel@organik.uni-erlangen.de
_publ_section_title
;
 Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns,
 Compartments, and 3D-Networks,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic049799w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C96 H150 Cl6 Fe6 N6 O30'
_chemical_formula_weight         2416.02
_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                87.4551(1)
_cell_angle_beta                 80.3979(14)
_cell_angle_gamma                75.6373(13)
_cell_formula_units_Z            1
_cell_length_a                   11.9911(2)
_cell_length_b                   15.0678(4)
_cell_length_c                   15.7072(4)
_cell_measurement_reflns_used    11921
_cell_measurement_temperature    173(2)
_cell_volume                     2710.74(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23421
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    'localized, free refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         12433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                9362
_reflns_number_total             12433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_11.cif
_cod_data_source_block           tn07
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311277
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 0.18154(2) 0.501039(18) 0.329064(17) 0.01967(7) Uani 1 1 d . . .
Fe2 Fe 0.17607(2) 0.628812(18) 0.485674(17) 0.01956(7) Uani 1 1 d . . .
Fe3 Fe -0.01059(2) 0.631785(18) 0.654358(17) 0.01934(7) Uani 1 1 d . . .
N10 N 0.14591(13) 0.76250(11) 0.40681(11) 0.0231(3) Uani 1 1 d . . .
N40 N 0.34715(13) 0.38704(11) 0.30164(10) 0.0226(3) Uani 1 1 d . . .
N70 N 0.12285(13) 0.59840(11) 0.74663(10) 0.0216(3) Uani 1 1 d . . .
O13 O 0.07987(10) 0.60372(9) 0.40093(8) 0.0204(3) Uani 1 1 d . . .
O16 O 0.04311(10) 0.71264(9) 0.56153(9) 0.0226(3) Uani 1 1 d . . .
O19 O 0.20108(13) 0.93374(10) 0.32482(10) 0.0362(4) Uani 1 1 d . . .
O22 O 0.31365(15) 1.07801(11) 0.36362(12) 0.0475(4) Uani 1 1 d . . .
O25 O 0.38899(13) 1.13110(11) 0.51333(11) 0.0403(4) Uani 1 1 d . . .
O43 O 0.13567(10) 0.39742(9) 0.39889(8) 0.0208(3) Uani 1 1 d . . .
O46 O 0.28188(10) 0.53124(9) 0.40919(9) 0.0227(3) Uani 1 1 d . . .
O49 O 0.47515(12) 0.26980(10) 0.09221(10) 0.0331(3) Uani 1 1 d . . .
O52 O 0.46383(14) 0.13279(12) -0.02798(11) 0.0457(4) Uani 1 1 d . . .
O55 O 0.38116(14) 0.00317(12) -0.17934(12) 0.0491(4) Uani 1 1 d . . .
O73 O 0.12640(10) 0.55113(9) 0.58121(8) 0.0207(3) Uani 1 1 d . . .
O76 O -0.05987(10) 0.53056(9) 0.72717(8) 0.0222(3) Uani 1 1 d . . .
O79 O 0.31095(12) 0.59393(11) 0.84243(10) 0.0333(3) Uani 1 1 d . . .
O82 O 0.32623(13) 0.41011(11) 0.91619(10) 0.0381(4) Uani 1 1 d . . .
O85 O 0.12708(14) 0.32614(12) 0.95505(11) 0.0425(4) Uani 1 1 d . . .
C11 C 0.06386(18) 0.75701(14) 0.34713(14) 0.0262(4) Uani 1 1 d . . .
C12 C 0.00012(16) 0.68177(14) 0.37405(14) 0.0244(4) Uani 1 1 d . . .
C13 C 0.25995(17) 0.77295(15) 0.35780(15) 0.0275(4) Uani 1 1 d . . .
C14 C 0.09489(18) 0.83429(14) 0.47379(14) 0.0281(4) Uani 1 1 d . . .
C15 C 0.00081(17) 0.80568(14) 0.53788(14) 0.0258(4) Uani 1 1 d . . .
C18 C 0.2581(2) 0.84637(15) 0.28938(15) 0.0326(5) Uani 1 1 d . . .
C20 C 0.2208(2) 1.00778(16) 0.26874(17) 0.0380(5) Uani 1 1 d . . .
C21 C 0.3271(2) 1.03862(17) 0.28127(17) 0.0394(5) Uani 1 1 d . . .
C23 C 0.3627(3) 1.01571(19) 0.4251(2) 0.0531(7) Uani 1 1 d . . .
C24 C 0.3288(2) 1.06065(18) 0.51086(19) 0.0465(6) Uani 1 1 d . . .
C26 C 0.36777(18) 1.17990(16) 0.58843(15) 0.0358(5) Uani 1 1 d . . .
C27 C 0.2820(2) 1.17350(18) 0.65765(18) 0.0440(6) Uani 1 1 d . . .
C28 C 0.2690(2) 1.2259(2) 0.73020(19) 0.0524(7) Uani 1 1 d . . .
C29 C 0.3400(3) 1.28376(19) 0.7353(2) 0.0529(7) Uani 1 1 d . . .
C30 C 0.4244(2) 1.29077(18) 0.6649(2) 0.0483(7) Uani 1 1 d . . .
C31 C 0.4388(2) 1.24014(17) 0.59159(18) 0.0409(6) Uani 1 1 d . . .
C41 C 0.33230(16) 0.30782(14) 0.35939(14) 0.0250(4) Uani 1 1 d . . .
C42 C 0.22910(16) 0.33558(15) 0.43200(13) 0.0242(4) Uani 1 1 d . . .
C43 C 0.43933(16) 0.42901(15) 0.32224(14) 0.0258(4) Uani 1 1 d . . .
C45 C 0.39866(16) 0.47836(15) 0.40788(14) 0.0250(4) Uani 1 1 d . . .
C47 C 0.36714(16) 0.36062(14) 0.20929(13) 0.0249(4) Uani 1 1 d . . .
C48 C 0.47067(18) 0.28071(15) 0.18226(14) 0.0298(5) Uani 1 1 d . . .
C50 C 0.5694(2) 0.19645(19) 0.05786(18) 0.0429(6) Uani 1 1 d . . .
C51 C 0.5576(2) 0.1757(2) -0.03188(18) 0.0443(6) Uani 1 1 d . . .
C53 C 0.4717(2) 0.0864(2) -0.10555(18) 0.0492(7) Uani 1 1 d . . .
C54 C 0.3577(2) 0.06176(19) -0.10691(18) 0.0431(6) Uani 1 1 d . . .
C56 C 0.2900(2) -0.01631(17) -0.21122(16) 0.0409(6) Uani 1 1 d . . .
C57 C 0.3235(3) -0.07993(19) -0.27858(18) 0.0484(6) Uani 1 1 d . . .
C58 C 0.2391(3) -0.1018(2) -0.3175(2) 0.0605(8) Uani 1 1 d . . .
C59 C 0.1224(3) -0.0595(3) -0.2917(2) 0.0684(10) Uani 1 1 d . . .
C60 C 0.0909(3) 0.0020(2) -0.2259(2) 0.0580(8) Uani 1 1 d . . .
C61 C 0.1734(2) 0.02387(19) -0.18345(17) 0.0435(6) Uani 1 1 d . . .
C71 C 0.22522(16) 0.52687(14) 0.70473(13) 0.0237(4) Uani 1 1 d . . .
C72 C 0.19667(17) 0.48311(14) 0.62796(13) 0.0236(4) Uani 1 1 d . . .
C74 C 0.05833(17) 0.56260(15) 0.82400(13) 0.0252(4) Uani 1 1 d . . .
C75 C -0.00339(17) 0.49442(14) 0.79822(13) 0.0238(4) Uani 1 1 d . . .
C76 C 0.15939(18) 0.68124(14) 0.76864(14) 0.0261(4) Uani 1 1 d . . .
C78 C 0.21592(19) 0.67274(16) 0.84908(15) 0.0315(5) Uani 1 1 d . . .
C80 C 0.3533(2) 0.56577(18) 0.92094(17) 0.0415(6) Uani 1 1 d . . .
C81 C 0.4078(2) 0.46479(18) 0.91625(18) 0.0417(6) Uani 1 1 d . . .
C83 C 0.2525(2) 0.41026(18) 0.99676(16) 0.0375(5) Uani 1 1 d . . .
C84 C 0.2139(2) 0.32294(18) 1.00890(16) 0.0373(5) Uani 1 1 d . . .
C86 C 0.06357(18) 0.26113(16) 0.96863(14) 0.0350(5) Uani 1 1 d . . .
C87 C -0.0236(2) 0.26956(18) 0.91831(16) 0.0390(5) Uani 1 1 d . . .
C88 C -0.0948(2) 0.20909(19) 0.92911(18) 0.0453(6) Uani 1 1 d . . .
C89 C -0.0782(2) 0.13845(19) 0.98915(18) 0.0490(7) Uani 1 1 d . . .
C90 C 0.0086(2) 0.13037(19) 1.03791(19) 0.0507(7) Uani 1 1 d . . .
C91 C 0.0808(2) 0.19099(17) 1.02889(16) 0.0411(6) Uani 1 1 d . . .
Cl3 Cl -0.12004(4) 0.75325(3) 0.74176(3) 0.02687(11) Uani 1 1 d . . .
Cl1 Cl 0.24333(4) 0.58359(3) 0.20776(3) 0.02833(11) Uani 1 1 d . . .
Cl2 Cl 0.33006(4) 0.66523(3) 0.53742(3) 0.02755(11) Uani 1 1 d . . .
H42B H 0.2077(16) 0.2785(14) 0.4551(13) 0.019(5) Uiso 1 1 d . . .
H47B H 0.3761(15) 0.4175(14) 0.1756(13) 0.018(5) Uiso 1 1 d . . .
H43B H 0.4508(16) 0.4729(14) 0.2758(13) 0.020(5) Uiso 1 1 d . . .
H72B H 0.2741(17) 0.4519(14) 0.5900(13) 0.022(5) Uiso 1 1 d . . .
H14B H 0.0620(17) 0.8940(15) 0.4469(14) 0.026(5) Uiso 1 1 d . . .
H15B H -0.0695(18) 0.8133(14) 0.5086(14) 0.026(5) Uiso 1 1 d . . .
H72A H 0.1595(16) 0.4345(14) 0.6466(13) 0.018(5) Uiso 1 1 d . . .
H76B H 0.2133(16) 0.6935(13) 0.7195(13) 0.017(5) Uiso 1 1 d . . .
H45B H 0.4486(18) 0.5202(15) 0.4112(14) 0.027(5) Uiso 1 1 d . . .
H11B H 0.0102(19) 0.8140(16) 0.3455(14) 0.032(6) Uiso 1 1 d . . .
H75B H -0.0561(18) 0.4826(14) 0.8452(14) 0.025(5) Uiso 1 1 d . . .
H15A H -0.0194(16) 0.8456(15) 0.5881(14) 0.024(5) Uiso 1 1 d . . .
H80B H 0.2902(18) 0.5808(15) 0.9701(15) 0.026(6) Uiso 1 1 d . . .
H42A H 0.2512(16) 0.3626(14) 0.4787(14) 0.021(5) Uiso 1 1 d . . .
H48B H 0.4650(17) 0.2219(15) 0.2130(14) 0.024(5) Uiso 1 1 d . . .
H13B H 0.2964(18) 0.7172(16) 0.3285(15) 0.032(6) Uiso 1 1 d . . .
H12B H -0.0677(16) 0.7019(13) 0.4222(13) 0.013(5) Uiso 1 1 d . . .
H41B H 0.4067(17) 0.2801(14) 0.3815(13) 0.021(5) Uiso 1 1 d . . .
H74B H 0.0019(17) 0.6127(15) 0.8500(14) 0.023(5) Uiso 1 1 d . . .
H75A H 0.0517(16) 0.4330(14) 0.7832(12) 0.017(5) Uiso 1 1 d . . .
H41A H 0.321(2) 0.2626(17) 0.3243(16) 0.041(7) Uiso 1 1 d . . .
H12A H -0.0324(17) 0.6672(14) 0.3258(14) 0.024(5) Uiso 1 1 d . . .
H13A H 0.3066(17) 0.7818(14) 0.3990(14) 0.022(5) Uiso 1 1 d . . .
H43A H 0.510(2) 0.3821(17) 0.3228(16) 0.041(7) Uiso 1 1 d . . .
H71B H 0.2880(18) 0.5573(15) 0.6837(14) 0.030(6) Uiso 1 1 d . . .
H71A H 0.2543(18) 0.4813(16) 0.7472(15) 0.033(6) Uiso 1 1 d . . .
H45A H 0.4033(16) 0.4348(14) 0.4556(14) 0.022(5) Uiso 1 1 d . . .
H14A H 0.1569(17) 0.8367(13) 0.5041(13) 0.020(5) Uiso 1 1 d . . .
H48A H 0.5450(19) 0.2922(15) 0.1937(14) 0.033(6) Uiso 1 1 d . . .
H74A H 0.1125(17) 0.5319(14) 0.8643(14) 0.024(5) Uiso 1 1 d . . .
H11A H 0.1071(18) 0.7403(15) 0.2882(15) 0.027(6) Uiso 1 1 d . . .
H18B H 0.337(2) 0.8480(16) 0.2675(16) 0.041(7) Uiso 1 1 d . . .
H54B H 0.329(2) 0.0337(17) -0.0528(18) 0.046(7) Uiso 1 1 d . . .
H47A H 0.2969(19) 0.3466(15) 0.1981(15) 0.035(6) Uiso 1 1 d . . .
H20B H 0.1477(19) 1.0585(16) 0.2839(14) 0.030(6) Uiso 1 1 d . . .
H21B H 0.399(2) 0.9862(17) 0.2718(15) 0.041(7) Uiso 1 1 d . . .
H83B H 0.189(2) 0.4611(18) 0.9985(17) 0.047(7) Uiso 1 1 d . . .
H78B H 0.2396(18) 0.7273(15) 0.8546(14) 0.029(6) Uiso 1 1 d . . .
H80A H 0.408(2) 0.6005(17) 0.9313(16) 0.046(7) Uiso 1 1 d . . .
H78A H 0.1622(18) 0.6659(15) 0.9017(15) 0.028(6) Uiso 1 1 d . . .
H84B H 0.181(2) 0.3213(17) 1.0683(17) 0.042(7) Uiso 1 1 d . . .
H81B H 0.462(2) 0.4518(17) 0.8617(17) 0.042(7) Uiso 1 1 d . . .
H84A H 0.282(2) 0.2692(17) 0.9948(16) 0.041(7) Uiso 1 1 d . . .
H30 H 0.474(2) 1.331(2) 0.6653(18) 0.059(8) Uiso 1 1 d . . .
H20A H 0.2253(19) 0.9933(16) 0.2046(17) 0.040(7) Uiso 1 1 d . . .
H54A H 0.296(2) 0.1189(18) -0.1072(16) 0.041(7) Uiso 1 1 d . . .
H21A H 0.339(2) 1.0854(18) 0.2370(17) 0.046(7) Uiso 1 1 d . . .
H76A H 0.0911(19) 0.7312(16) 0.7804(14) 0.033(6) Uiso 1 1 d . . .
H81A H 0.447(2) 0.4465(19) 0.9637(19) 0.056(8) Uiso 1 1 d . . .
H91 H 0.1386(19) 0.1829(16) 1.0627(15) 0.034(6) Uiso 1 1 d . . .
H90 H 0.025(2) 0.087(2) 1.0734(18) 0.054(8) Uiso 1 1 d . . .
H51B H 0.634(2) 0.1318(19) -0.0594(18) 0.059(8) Uiso 1 1 d . . .
H23B H 0.329(2) 0.957(2) 0.428(2) 0.073(9) Uiso 1 1 d . . .
H89 H -0.131(2) 0.093(2) 0.9938(18) 0.062(8) Uiso 1 1 d . . .
H51A H 0.545(2) 0.232(2) -0.0705(18) 0.053(8) Uiso 1 1 d . . .
H29 H 0.339(2) 1.313(2) 0.786(2) 0.060(9) Uiso 1 1 d . . .
H88 H -0.155(2) 0.2172(19) 0.8934(19) 0.061(8) Uiso 1 1 d . . .
H23A H 0.446(3) 0.998(2) 0.4060(19) 0.063(9) Uiso 1 1 d . . .
H18A H 0.221(2) 0.8353(17) 0.2374(17) 0.043(7) Uiso 1 1 d . . .
H50B H 0.569(2) 0.1383(18) 0.0928(17) 0.045(7) Uiso 1 1 d . . .
H60 H 0.010(2) 0.0341(19) -0.2083(18) 0.058(8) Uiso 1 1 d . . .
H27 H 0.233(2) 1.131(2) 0.6563(19) 0.067(9) Uiso 1 1 d . . .
H58 H 0.271(2) -0.144(2) -0.362(2) 0.064(9) Uiso 1 1 d . . .
H24B H 0.346(2) 1.0166(18) 0.5566(17) 0.045(7) Uiso 1 1 d . . .
H57 H 0.402(2) -0.1049(18) -0.2963(17) 0.046(7) Uiso 1 1 d . . .
H28 H 0.206(2) 1.2222(19) 0.7835(19) 0.063(8) Uiso 1 1 d . . .
H53B H 0.483(2) 0.136(2) -0.1620(19) 0.062(8) Uiso 1 1 d . . .
H87 H -0.038(2) 0.3213(18) 0.8801(17) 0.047(7) Uiso 1 1 d . . .
H83A H 0.295(2) 0.4163(17) 1.0396(17) 0.045(7) Uiso 1 1 d . . .
H31 H 0.496(2) 1.2427(16) 0.5416(16) 0.038(6) Uiso 1 1 d . . .
H24A H 0.238(3) 1.0858(19) 0.5285(18) 0.063(8) Uiso 1 1 d . . .
H50A H 0.647(3) 0.216(2) 0.053(2) 0.078(10) Uiso 1 1 d . . .
H53A H 0.541(3) 0.027(2) -0.105(2) 0.072(9) Uiso 1 1 d . . .
H61 H 0.147(2) 0.069(2) -0.1405(19) 0.061(9) Uiso 1 1 d . . .
H59 H 0.068(3) -0.079(2) -0.323(2) 0.080(10) 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
O13 Fe1 O76 98.05(5) . 2_566 ?
O13 Fe1 O43 98.35(5) . . ?
O76 Fe1 O43 74.57(5) 2_566 . ?
O13 Fe1 O46 74.56(5) . . ?
O76 Fe1 O46 167.98(5) 2_566 . ?
O43 Fe1 O46 96.83(5) . . ?
O13 Fe1 N40 151.10(5) . . ?
O76 Fe1 N40 108.36(6) 2_566 . ?
O43 Fe1 N40 78.20(5) . . ?
O46 Fe1 N40 77.37(5) . . ?
O13 Fe1 Cl1 99.46(4) . . ?
O76 Fe1 Cl1 92.24(4) 2_566 . ?
O43 Fe1 Cl1 159.15(4) . . ?
O46 Fe1 Cl1 98.28(4) . . ?
N40 Fe1 Cl1 91.19(4) . . ?
O73 Fe2 O46 98.65(5) . . ?
O73 Fe2 O13 98.60(5) . . ?
O46 Fe2 O13 74.70(5) . . ?
O73 Fe2 O16 74.78(5) . . ?
O46 Fe2 O16 167.73(5) . . ?
O13 Fe2 O16 95.77(5) . . ?
O73 Fe2 N10 151.17(5) . . ?
O46 Fe2 N10 107.64(6) . . ?
O13 Fe2 N10 77.70(5) . . ?
O16 Fe2 N10 77.16(5) . . ?
O73 Fe2 Cl2 99.61(4) . . ?
O46 Fe2 Cl2 92.75(4) . . ?
O13 Fe2 Cl2 159.25(4) . . ?
O16 Fe2 Cl2 98.53(4) . . ?
N10 Fe2 Cl2 90.90(4) . . ?
O43 Fe3 O16 98.01(5) 2_566 . ?
O43 Fe3 O73 98.27(5) 2_566 . ?
O16 Fe3 O73 74.70(5) . . ?
O43 Fe3 O76 74.52(5) 2_566 . ?
O16 Fe3 O76 167.48(6) . . ?
O73 Fe3 O76 96.16(5) . . ?
O43 Fe3 N70 151.40(5) 2_566 . ?
O16 Fe3 N70 108.17(5) . . ?
O73 Fe3 N70 78.32(5) . . ?
O76 Fe3 N70 77.62(5) . . ?
O43 Fe3 Cl3 99.74(4) 2_566 . ?
O16 Fe3 Cl3 93.72(4) . . ?
O73 Fe3 Cl3 159.79(4) . . ?
O76 Fe3 Cl3 97.42(4) . . ?
N70 Fe3 Cl3 90.05(4) . . ?
C11 N10 C14 112.66(16) . . ?
C11 N10 C13 110.97(16) . . ?
C14 N10 C13 112.34(15) . . ?
C11 N10 Fe2 107.83(11) . . ?
C14 N10 Fe2 103.40(12) . . ?
C13 N10 Fe2 109.23(12) . . ?
C47 N40 C43 112.03(15) . . ?
C47 N40 C41 111.01(16) . . ?
C43 N40 C41 112.41(15) . . ?
C47 N40 Fe1 109.13(11) . . ?
C43 N40 Fe1 103.70(11) . . ?
C41 N40 Fe1 108.19(11) . . ?
C74 N70 C76 110.81(16) . . ?
C74 N70 C71 112.07(16) . . ?
C76 N70 C71 111.05(15) . . ?
C74 N70 Fe3 102.82(11) . . ?
C76 N70 Fe3 112.13(11) . . ?
C71 N70 Fe3 107.67(11) . . ?
C12 O13 Fe1 127.89(12) . . ?
C12 O13 Fe2 115.09(11) . . ?
Fe1 O13 Fe2 105.60(5) . . ?
C15 O16 Fe3 134.10(12) . . ?
C15 O16 Fe2 120.97(11) . . ?
Fe3 O16 Fe2 104.57(6) . . ?
C18 O19 C20 113.35(18) . . ?
C23 O22 C21 113.4(2) . . ?
C26 O25 C24 117.48(19) . . ?
C42 O43 Fe3 128.18(12) . 2_566 ?
C42 O43 Fe1 114.39(10) . . ?
Fe3 O43 Fe1 105.71(6) 2_566 . ?
C45 O46 Fe2 134.12(12) . . ?
C45 O46 Fe1 120.54(12) . . ?
Fe2 O46 Fe1 104.93(5) . . ?
C50 O49 C48 111.69(17) . . ?
C53 O52 C51 110.86(18) . . ?
C56 O55 C54 119.45(19) . . ?
C72 O73 Fe2 128.55(11) . . ?
C72 O73 Fe3 114.30(11) . . ?
Fe2 O73 Fe3 105.83(6) . . ?
C75 O76 Fe1 134.32(11) . 2_566 ?
C75 O76 Fe3 120.41(11) . . ?
Fe1 O76 Fe3 105.14(6) 2_566 . ?
C80 O79 C78 114.82(19) . . ?
C83 O82 C81 112.97(19) . . ?
C86 O85 C84 117.68(17) . . ?
N10 C11 C12 111.67(16) . . ?
O13 C12 C11 109.04(15) . . ?
N10 C13 C18 118.05(17) . . ?
N10 C14 C15 110.08(16) . . ?
O16 C15 C14 108.65(16) . . ?
O19 C18 C13 110.98(18) . . ?
O19 C20 C21 112.9(2) . . ?
O22 C21 C20 111.9(2) . . ?
O22 C23 C24 108.3(2) . . ?
O25 C24 C23 109.7(2) . . ?
O25 C26 C27 124.4(2) . . ?
O25 C26 C31 115.4(2) . . ?
C27 C26 C31 120.2(2) . . ?
C28 C27 C26 119.3(3) . . ?
C29 C28 C27 121.3(3) . . ?
C28 C29 C30 118.8(3) . . ?
C31 C30 C29 121.2(3) . . ?
C30 C31 C26 119.2(2) . . ?
N40 C41 C42 111.61(16) . . ?
O43 C42 C41 109.17(16) . . ?
N40 C43 C45 109.85(15) . . ?
O46 C45 C43 108.39(16) . . ?
N40 C47 C48 115.39(17) . . ?
O49 C48 C47 105.62(17) . . ?
O49 C50 C51 109.9(2) . . ?
O52 C51 C50 108.9(2) . . ?
O52 C53 C54 108.7(2) . . ?
O55 C54 C53 104.0(2) . . ?
O55 C56 C61 125.0(2) . . ?
O55 C56 C57 114.5(2) . . ?
C61 C56 C57 120.5(2) . . ?
C58 C57 C56 119.3(3) . . ?
C57 C58 C59 120.3(3) . . ?
C60 C59 C58 119.8(3) . . ?
C59 C60 C61 121.5(3) . . ?
C56 C61 C60 118.5(3) . . ?
N70 C71 C72 111.66(15) . . ?
O73 C72 C71 109.64(16) . . ?
N70 C74 C75 110.57(16) . . ?
O76 C75 C74 108.79(16) . . ?
N70 C76 C78 115.34(17) . . ?
O79 C78 C76 109.49(18) . . ?
O79 C80 C81 108.4(2) . . ?
O82 C81 C80 113.8(2) . . ?
O82 C83 C84 110.3(2) . . ?
O85 C84 C83 108.3(2) . . ?
O85 C86 C91 124.0(2) . . ?
O85 C86 C87 115.8(2) . . ?
C91 C86 C87 120.1(2) . . ?
C88 C87 C86 120.2(2) . . ?
C87 C88 C89 120.2(2) . . ?
C90 C89 C88 119.1(2) . . ?
C89 C90 C91 121.9(3) . . ?
C86 C91 C90 118.5(2) . . ?
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 O13 1.9785(13) . ?
Fe1 O76 1.9868(12) 2_566 ?
Fe1 O43 2.0039(13) . ?
Fe1 O46 2.0165(13) . ?
Fe1 N40 2.2733(16) . ?
Fe1 Cl1 2.3456(5) . ?
Fe2 O73 1.9669(13) . ?
Fe2 O46 1.9843(13) . ?
Fe2 O13 2.0047(12) . ?
Fe2 O16 2.0144(13) . ?
Fe2 N10 2.2998(16) . ?
Fe2 Cl2 2.3269(5) . ?
Fe3 O43 1.9803(12) 2_566 ?
Fe3 O16 1.9858(13) . ?
Fe3 O73 1.9998(13) . ?
Fe3 O76 2.0125(13) . ?
Fe3 N70 2.2855(15) . ?
Fe3 Cl3 2.3210(5) . ?
N10 C11 1.486(2) . ?
N10 C14 1.486(3) . ?
N10 C13 1.494(2) . ?
N40 C47 1.486(3) . ?
N40 C43 1.487(2) . ?
N40 C41 1.495(3) . ?
N70 C74 1.484(2) . ?
N70 C76 1.493(2) . ?
N70 C71 1.496(2) . ?
O13 C12 1.417(2) . ?
O16 C15 1.423(2) . ?
O19 C18 1.415(3) . ?
O19 C20 1.432(3) . ?
O22 C23 1.412(3) . ?
O22 C21 1.415(3) . ?
O25 C26 1.371(3) . ?
O25 C24 1.429(3) . ?
O43 C42 1.424(2) . ?
O43 Fe3 1.9803(12) 2_566 ?
O46 C45 1.426(2) . ?
O49 C50 1.421(3) . ?
O49 C48 1.422(3) . ?
O52 C53 1.410(3) . ?
O52 C51 1.421(3) . ?
O55 C56 1.374(3) . ?
O55 C54 1.418(3) . ?
O73 C72 1.418(2) . ?
O76 C75 1.420(2) . ?
O76 Fe1 1.9868(12) 2_566 ?
O79 C80 1.419(3) . ?
O79 C78 1.421(3) . ?
O82 C83 1.418(3) . ?
O82 C81 1.427(3) . ?
O85 C86 1.372(3) . ?
O85 C84 1.437(3) . ?
C11 C12 1.526(3) . ?
C13 C18 1.507(3) . ?
C14 C15 1.515(3) . ?
C20 C21 1.505(3) . ?
C23 C24 1.483(4) . ?
C26 C27 1.384(3) . ?
C26 C31 1.398(3) . ?
C27 C28 1.380(4) . ?
C28 C29 1.375(4) . ?
C29 C30 1.388(4) . ?
C30 C31 1.372(4) . ?
C41 C42 1.524(3) . ?
C43 C45 1.513(3) . ?
C47 C48 1.516(3) . ?
C50 C51 1.494(4) . ?
C53 C54 1.507(3) . ?
C56 C61 1.383(4) . ?
C56 C57 1.399(4) . ?
C57 C58 1.378(4) . ?
C58 C59 1.385(5) . ?
C59 C60 1.362(5) . ?
C60 C61 1.390(4) . ?
C71 C72 1.525(3) . ?
C74 C75 1.510(3) . ?
C76 C78 1.517(3) . ?
C80 C81 1.499(4) . ?
C83 C84 1.494(3) . ?
C86 C91 1.387(3) . ?
C86 C87 1.391(3) . ?
C87 C88 1.382(3) . ?
C88 C89 1.389(4) . ?
C89 C90 1.371(4) . ?
C90 C91 1.395(4) . ?
