#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311288.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_4311288
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            'C103 H113 Cl45 Fe6 N6 O12'
_chemical_formula_weight         1778.67
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   32.4052(4)
_cell_length_b                   32.4052(4)
_cell_length_c                   11.8909(2)
_cell_measurement_reflns_used    11815
_cell_measurement_temperature    173(2)
_cell_volume                     10813.7(3)
_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 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24880
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5370
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         15649
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          4.760
_refine_ls_shift/su_mean         0.208
_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          0.1942
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                9064
_reflns_number_total             15649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_22.cif
_cod_data_source_block           aka14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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               4311288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.11223(2) 0.04574(2) 0.99300(6) 0.02586(19) Uani 1 1 d . . .
Cl1 Cl 0.17724(5) 0.05578(5) 0.88719(10) 0.0367(3) Uani 1 1 d . . .
Fe2 Fe 0.55397(2) 0.27786(2) 1.32181(6) 0.02391(19) Uani 1 1 d . . .
Cl2 Cl 0.48780(4) 0.26157(5) 1.43040(10) 0.0334(3) Uani 1 1 d . . .
Fe3 Fe 0.61156(2) 0.39046(2) 1.30652(5) 0.02357(19) Uani 1 1 d . . .
Cl3 Cl 0.59521(5) 0.44076(5) 1.19906(10) 0.0339(3) Uani 1 1 d . . .
C10 C 0.4613(2) 0.3519(2) 1.5696(5) 0.0495(16) Uani 1 1 d . . .
H10A H 0.4556 0.3222 1.5408 0.059 Uiso 1 1 calc R . .
N10 N 0.15945(14) 0.07803(15) 1.1439(3) 0.0295(10) Uani 1 1 d . . .
C11 C 0.17155(18) 0.04108(18) 1.1782(4) 0.0344(12) Uani 1 1 d . . .
H11A H 0.1869 0.0490 1.2531 0.041 Uiso 1 1 calc R . .
H11B H 0.1943 0.0403 1.1236 0.041 Uiso 1 1 calc R . .
O12 O 0.09951(11) -0.01229(11) 1.0835(3) 0.0287(8) Uani 1 1 d . . .
C12 C 0.12670(18) -0.00724(18) 1.1823(4) 0.0328(12) Uani 1 1 d . . .
H12A H 0.1350 -0.0328 1.1853 0.039 Uiso 1 1 calc R . .
H12B H 0.1079 -0.0097 1.2502 0.039 Uiso 1 1 calc R . .
C13 C 0.13187(18) 0.08641(19) 1.2317(4) 0.0331(12) Uani 1 1 d . . .
H13A H 0.1431 0.1209 1.2363 0.040 Uiso 1 1 calc R . .
H13B H 0.1375 0.0760 1.3056 0.040 Uiso 1 1 calc R . .
O14 O 0.07119(11) 0.06182(11) 1.0887(2) 0.0264(8) Uani 1 1 d . . .
C14 C 0.07826(17) 0.05923(18) 1.2060(4) 0.0293(11) Uani 1 1 d . . .
H14A H 0.0643 0.0255 1.2291 0.035 Uiso 1 1 calc R . .
H14B H 0.0622 0.0734 1.2488 0.035 Uiso 1 1 calc R . .
C15 C 0.20354(18) 0.12445(18) 1.1130(4) 0.0365(13) Uani 1 1 d . . .
H15A H 0.2096 0.1364 1.0382 0.044 Uiso 1 1 calc R . .
C21 C 0.23686(18) 0.15024(19) 1.2078(4) 0.0356(13) Uani 1 1 d . . .
C22 C 0.2358(2) 0.1898(2) 1.2585(5) 0.0464(15) Uani 1 1 d . . .
H22A H 0.2136 0.1986 1.2320 0.056 Uiso 1 1 calc R . .
C23 C 0.2654(2) 0.2148(2) 1.3426(5) 0.0485(15) Uani 1 1 d . . .
H23A H 0.2637 0.2407 1.3747 0.058 Uiso 1 1 calc R . .
C24 C 0.2995(2) 0.2029(2) 1.3844(5) 0.0423(14) Uani 1 1 d . . .
C25 C 0.3302(2) 0.2274(2) 1.4757(6) 0.0618(19) Uani 1 1 d . . .
H25A H 0.3285 0.2528 1.5116 0.074 Uiso 1 1 calc R . .
C26 C 0.3618(2) 0.2145(3) 1.5115(6) 0.0616(19) Uani 1 1 d . . .
H26A H 0.3827 0.2315 1.5718 0.074 Uiso 1 1 calc R . .
C27 C 0.3645(2) 0.1768(2) 1.4619(6) 0.0605(19) Uani 1 1 d . . .
H27A H 0.3865 0.1679 1.4894 0.073 Uiso 1 1 calc R . .
C28 C 0.3355(2) 0.1529(2) 1.3744(6) 0.0527(16) Uani 1 1 d . . .
H28A H 0.3377 0.1277 1.3398 0.063 Uiso 1 1 calc R . .
C29 C 0.30151(19) 0.1651(2) 1.3335(5) 0.0410(14) Uani 1 1 d . . .
C30 C 0.26933(18) 0.1393(2) 1.2441(5) 0.0393(14) Uani 1 1 d . . .
H30A H 0.2710 0.1138 1.2096 0.047 Uiso 1 1 calc R . .
N40 N 0.50700(14) 0.24195(14) 1.1715(3) 0.0298(10) Uani 1 1 d . . .
C41 C 0.49074(18) 0.27580(18) 1.1393(4) 0.0327(12) Uani 1 1 d . . .
H41A H 0.4673 0.2742 1.1952 0.039 Uiso 1 1 calc R . .
H41B H 0.4748 0.2667 1.0651 0.039 Uiso 1 1 calc R . .
O42 O 0.56088(11) 0.33372(11) 1.2317(3) 0.0271(8) Uani 1 1 d . . .
C42 C 0.53225(18) 0.32597(18) 1.1337(4) 0.0299(12) Uani 1 1 d . . .
H42A H 0.5512 0.3302 1.0649 0.036 Uiso 1 1 calc R . .
H42B H 0.5207 0.3490 1.1315 0.036 Uiso 1 1 calc R . .
C43 C 0.53696(19) 0.23777(19) 1.0823(4) 0.0351(13) Uani 1 1 d . . .
H43A H 0.5298 0.2474 1.0092 0.042 Uiso 1 1 calc R . .
H43B H 0.5290 0.2041 1.0761 0.042 Uiso 1 1 calc R . .
O44 O 0.59871(11) 0.26772(11) 1.2243(2) 0.0239(7) Uani 1 1 d . . .
C44 C 0.58982(18) 0.26873(18) 1.1074(4) 0.0285(11) Uani 1 1 d . . .
H44A H 0.6080 0.2570 1.0640 0.034 Uiso 1 1 calc R . .
H44B H 0.6007 0.3019 1.0839 0.034 Uiso 1 1 calc R . .
C45 C 0.46621(18) 0.19431(18) 1.2024(4) 0.0357(13) Uani 1 1 d . . .
H45A H 0.4500 0.1984 1.2685 0.043 Uiso 1 1 calc R . .
H45B H 0.4792 0.1737 1.2260 0.043 Uiso 1 1 calc R . .
C51 C 0.4296(2) 0.1687(2) 1.1131(4) 0.0464(16) Uani 1 1 d . . .
C52 C 0.4315(3) 0.1346(2) 1.0471(5) 0.069(2) Uani 1 1 d . . .
H52A H 0.4561 0.1269 1.0553 0.083 Uiso 1 1 calc R . .
C53 C 0.3917(4) 0.1098(2) 0.9603(6) 0.086(3) Uani 1 1 d . . .
C54 C 0.3932(3) 0.0780(3) 0.8939(8) 0.097(3) Uani 1 1 d . . .
H54A H 0.4174 0.0697 0.8973 0.117 Uiso 1 1 calc R . .
C55 C 0.3535(5) 0.0570(4) 0.8146(7) 0.147(6) Uani 1 1 d . . .
H55A H 0.3514 0.0334 0.7636 0.176 Uiso 1 1 calc R . .
C56 C 0.3155(4) 0.0713(6) 0.8104(11) 0.176(9) Uani 1 1 d . . .
H56A H 0.2905 0.0565 0.7569 0.211 Uiso 1 1 calc R . .
C57 C 0.3160(5) 0.1010(5) 0.8727(8) 0.199(10) Uani 1 1 d . . .
H57A H 0.2925 0.1102 0.8692 0.238 Uiso 1 1 calc R . .
C58 C 0.3570(3) 0.1228(3) 0.9580(7) 0.076(2) Uani 1 1 d . . .
C59 C 0.3544(3) 0.1536(3) 1.0218(8) 0.094(3) Uani 1 1 d . . .
H59A H 0.3289 0.1601 1.0164 0.113 Uiso 1 1 calc R . .
C60 C 0.3917(2) 0.1771(3) 1.0998(6) 0.064(2) Uani 1 1 d . . .
H60A H 0.3910 0.2005 1.1468 0.077 Uiso 1 1 calc R . .
N70 N 0.57540(14) 0.40020(14) 1.4575(3) 0.0269(9) Uani 1 1 d . . .
C71 C 0.57275(18) 0.36635(18) 1.5457(4) 0.0289(11) Uani 1 1 d . . .
H71A H 0.5393 0.3404 1.5533 0.035 Uiso 1 1 calc R . .
H71B H 0.5826 0.3833 1.6187 0.035 Uiso 1 1 calc R . .
O72 O 0.60188(11) 0.33526(11) 1.4025(2) 0.0225(7) Uani 1 1 d . . .
C72 C 0.60395(17) 0.34491(18) 1.5199(4) 0.0264(11) Uani 1 1 d . . .
H72A H 0.6373 0.3674 1.5422 0.032 Uiso 1 1 calc R . .
H72B H 0.5927 0.3150 1.5630 0.032 Uiso 1 1 calc R . .
C73 C 0.60802(17) 0.45010(17) 1.4909(4) 0.0293(11) Uani 1 1 d . . .
H73A H 0.5987 0.4562 1.5656 0.035 Uiso 1 1 calc R . .
H73B H 0.6058 0.4719 1.4360 0.035 Uiso 1 1 calc R . .
C74 C 0.65872(18) 0.45952(19) 1.4954(4) 0.0308(12) Uani 1 1 d . . .
H74A H 0.6814 0.4942 1.4982 0.037 Uiso 1 1 calc R . .
H74B H 0.6634 0.4447 1.5634 0.037 Uiso 1 1 calc R . .
O74 O 0.66664(11) 0.43949(11) 1.3969(3) 0.0263(8) Uani 1 1 d . . .
C75 C 0.52697(18) 0.39199(19) 1.4262(4) 0.0341(12) Uani 1 1 d . . .
H75A H 0.5088 0.3602 1.3907 0.041 Uiso 1 1 calc R . .
H75B H 0.5310 0.4159 1.3690 0.041 Uiso 1 1 calc R . .
C81 C 0.49762(18) 0.3945(2) 1.5216(4) 0.0371(13) Uani 1 1 d . . .
C82 C 0.5040(2) 0.4372(2) 1.5610(4) 0.0402(14) Uani 1 1 d . . .
H82A H 0.5278 0.4660 1.5278 0.048 Uiso 1 1 calc R . .
C83 C 0.4764(2) 0.4394(2) 1.6490(5) 0.0469(16) Uani 1 1 d . . .
C84 C 0.4821(3) 0.4833(3) 1.6877(5) 0.0609(19) Uani 1 1 d . . .
H84A H 0.5050 0.5122 1.6533 0.073 Uiso 1 1 calc R . .
C85 C 0.4545(3) 0.4842(3) 1.7750(6) 0.080(2) Uani 1 1 d . . .
H85A H 0.4591 0.5137 1.8021 0.096 Uiso 1 1 calc R . .
C86 C 0.4201(3) 0.4419(4) 1.8229(6) 0.082(3) Uani 1 1 d . . .
H86A H 0.4011 0.4432 1.8821 0.098 Uiso 1 1 calc R . .
C87 C 0.4125(3) 0.3985(3) 1.7885(6) 0.074(2) Uani 1 1 d . . .
H87A H 0.3888 0.3701 1.8233 0.088 Uiso 1 1 calc R . .
C88 C 0.4411(2) 0.3965(3) 1.6984(5) 0.0516(17) Uani 1 1 d . . .
C89 C 0.4338(2) 0.3525(3) 1.6572(5) 0.0569(18) Uani 1 1 d . . .
H89A H 0.4101 0.3234 1.6898 0.068 Uiso 1 1 calc R . .
C100 C 0.6667 0.3333 -0.2238(15) 0.086(4) Uani 1 3 d S . .
H10B H 0.6667 0.3333 -0.3045 0.103 Uiso 1 3 d SR . .
Cl10 Cl 0.72602(5) 0.36219(6) -0.18361(13) 0.0541(4) Uani 1 1 d . . .
C200 C 0.9521(3) 0.3522(3) -0.5277(8) 0.092(3) Uani 1 1 d . . .
H20A H 0.9761 0.3776 -0.5722 0.110 Uiso 1 1 d R . .
Cl20 Cl 0.97380(17) 0.3150(2) -0.4877(3) 0.217(2) Uani 1 1 d . . .
Cl21 Cl 0.94134(11) 0.37771(10) -0.4092(3) 0.1209(10) Uani 1 1 d . . .
Cl22 Cl 0.90236(9) 0.32187(10) -0.6097(2) 0.1121(9) Uani 1 1 d . . .
C300 C 0.5617(2) 0.1320(2) 0.9130(5) 0.0538(17) Uani 1 1 d . . .
H30B H 0.5674 0.1447 0.9880 0.065 Uiso 1 1 d R . .
Cl30 Cl 0.52703(9) 0.07091(7) 0.92136(19) 0.0984(8) Uani 1 1 d . . .
Cl31 Cl 0.61724(7) 0.14924(7) 0.85048(15) 0.0720(5) Uani 1 1 d . . .
Cl32 Cl 0.53276(7) 0.15670(8) 0.83797(17) 0.0786(6) Uani 1 1 d . . .
C400 C 0.4635(2) 0.2350(2) 0.7174(5) 0.0571(18) Uani 1 1 d . . .
H40A H 0.4617 0.2465 0.6442 0.068 Uiso 1 1 d R . .
Cl40 Cl 0.44226(7) 0.17381(7) 0.70804(16) 0.0760(6) Uani 1 1 d . . .
Cl41 Cl 0.42781(8) 0.24619(9) 0.81020(17) 0.0873(7) Uani 1 1 d . . .
Cl42 Cl 0.52274(6) 0.26565(7) 0.76198(14) 0.0680(5) Uani 1 1 d . . .
C500 C 0.0744(3) -0.1259(2) 1.4051(6) 0.080(3) Uani 1 1 d D . .
H50A H 0.0673 -0.1214 1.3291 0.096 Uiso 1 1 d R . .
Cl50 Cl 0.12057(16) -0.06769(15) 1.4586(3) 0.0844(14) Uani 0.524(3) 1 d PD . .
Cl51 Cl 0.02401(15) -0.14278(16) 1.4838(3) 0.0859(14) Uani 0.524(3) 1 d P . .
Cl52 Cl 0.09484(19) -0.16356(18) 1.4018(5) 0.110(2) Uani 0.524(3) 1 d PD . .
Cl53 Cl 0.05202(17) -0.09196(17) 1.4480(3) 0.0764(15) Uani 0.476(3) 1 d PD . .
Cl54 Cl 0.13360(17) -0.0998(3) 1.3873(5) 0.122(3) Uani 0.476(3) 1 d PD . .
Cl55 Cl 0.05300(18) -0.17769(15) 1.4927(4) 0.0856(16) Uani 0.476(3) 1 d PD . .
C600 C 0.6054(4) 0.6660(4) 1.8732(10) 0.136(4) Uani 1 1 d . . .
H60B H 0.6361 0.6695 1.8876 0.163 Uiso 1 1 d R . .
Cl60 Cl 0.56162(18) 0.60540(16) 1.8560(5) 0.223(2) Uani 1 1 d . . .
Cl61 Cl 0.60449(17) 0.69153(17) 1.7466(4) 0.217(2) Uani 1 1 d . . .
Cl62 Cl 0.58583(19) 0.6850(2) 1.9831(3) 0.213(2) Uani 1 1 d . . .
C700 C 0.2583(5) -0.0219(4) 1.1571(9) 0.39(3) Uani 1 1 d D . .
H70A H 0.2741 -0.0403 1.1605 0.474 Uiso 1 1 d R . .
Cl70 Cl 0.2162(10) -0.0576(11) 1.075(3) 0.70(3) Uani 0.50 1 d PD . .
Cl71 Cl 0.2396(4) -0.0732(3) 1.1972(8) 0.152(4) Uani 0.50 1 d PD . .
Cl72 Cl 0.2249(7) -0.0337(11) 1.2687(16) 0.81(3) Uani 0.50 1 d PD . .
Cl73 Cl 0.2647(4) 0.0037(3) 1.2794(9) 0.284(9) Uani 0.50 1 d PD . .
Cl74 Cl 0.3029(3) 0.0294(2) 1.1493(9) 0.175(3) Uani 0.50 1 d PD . .
Cl75 Cl 0.2488(4) -0.0095(4) 1.0337(6) 0.186(4) Uani 0.50 1 d PD . .
C800 C 0.0000 0.0000 1.5429(14) 0.040(5) Uani 0.50 3 d SP . .
H80A H 0.0000 0.0000 1.6236 0.048 Uiso 0.50 3 d SPR . .
Cl80 Cl 0.02085(15) -0.03761(14) 1.5014(3) 0.0662(9) Uani 0.50 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'
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
O14 Fe1 O12 101.81(13) 5_557 6_557 ?
O14 Fe1 O14 99.08(18) 5_557 . ?
O12 Fe1 O14 74.54(13) 6_557 . ?
O14 Fe1 O12 74.22(13) 5_557 . ?
O12 Fe1 O12 168.25(16) 6_557 . ?
O14 Fe1 O12 94.96(13) . . ?
O14 Fe1 N10 151.39(14) 5_557 . ?
O12 Fe1 N10 105.11(14) 6_557 . ?
O14 Fe1 N10 79.16(14) . . ?
O12 Fe1 N10 77.47(14) . . ?
O14 Fe1 Cl1 98.18(10) 5_557 . ?
O12 Fe1 Cl1 91.89(10) 6_557 . ?
O14 Fe1 Cl1 159.89(10) . . ?
O12 Fe1 Cl1 99.59(10) . . ?
N10 Fe1 Cl1 90.49(11) . . ?
O72 Fe2 O74 101.75(13) . 2_655 ?
O72 Fe2 O44 98.20(13) . . ?
O74 Fe2 O44 74.79(13) 2_655 . ?
O72 Fe2 O42 74.36(12) . . ?
O74 Fe2 O42 167.97(13) 2_655 . ?
O44 Fe2 O42 94.31(13) . . ?
O72 Fe2 N40 151.63(14) . . ?
O74 Fe2 N40 104.74(14) 2_655 . ?
O44 Fe2 N40 79.30(14) . . ?
O42 Fe2 N40 77.64(13) . . ?
O72 Fe2 Cl2 98.37(9) . . ?
O74 Fe2 Cl2 91.75(10) 2_655 . ?
O44 Fe2 Cl2 160.47(10) . . ?
O42 Fe2 Cl2 100.05(10) . . ?
N40 Fe2 Cl2 90.86(11) . . ?
O42 Fe3 O44 102.45(13) . 3_665 ?
O42 Fe3 O74 168.78(13) . . ?
O44 Fe3 O74 74.80(13) 3_665 . ?
O42 Fe3 O72 74.82(13) . . ?
O44 Fe3 O72 98.81(13) 3_665 . ?
O74 Fe3 O72 94.70(13) . . ?
O42 Fe3 N70 104.02(14) . . ?
O44 Fe3 N70 151.82(14) 3_665 . ?
O74 Fe3 N70 77.36(13) . . ?
O72 Fe3 N70 79.12(13) . . ?
O42 Fe3 Cl3 91.74(10) . . ?
O44 Fe3 Cl3 97.37(10) 3_665 . ?
O74 Fe3 Cl3 99.38(10) . . ?
O72 Fe3 Cl3 160.85(10) . . ?
N70 Fe3 Cl3 91.32(11) . . ?
C89 C10 C81 121.4(6) . . ?
C11 N10 C13 112.3(4) . . ?
C11 N10 C15 111.6(4) . . ?
C13 N10 C15 110.2(4) . . ?
C11 N10 Fe1 103.6(3) . . ?
C13 N10 Fe1 108.3(3) . . ?
C15 N10 Fe1 110.7(3) . . ?
N10 C11 C12 109.7(4) . . ?
C12 O12 Fe1 134.5(3) . 5_557 ?
C12 O12 Fe1 120.3(3) . . ?
Fe1 O12 Fe1 105.17(14) 5_557 . ?
O12 C12 C11 108.1(4) . . ?
N10 C13 C14 111.5(4) . . ?
C14 O14 Fe1 127.8(3) . 6_557 ?
C14 O14 Fe1 113.2(3) . . ?
Fe1 O14 Fe1 105.78(14) 6_557 . ?
O14 C14 C13 109.3(4) . . ?
C21 C15 N10 115.6(4) . . ?
C30 C21 C22 118.3(5) . . ?
C30 C21 C15 122.6(5) . . ?
C22 C21 C15 119.0(5) . . ?
C23 C22 C21 121.6(6) . . ?
C22 C23 C24 120.9(6) . . ?
C29 C24 C25 119.9(6) . . ?
C29 C24 C23 117.8(5) . . ?
C25 C24 C23 122.3(6) . . ?
C26 C25 C24 119.6(7) . . ?
C25 C26 C27 121.7(6) . . ?
C28 C27 C26 119.6(6) . . ?
C27 C28 C29 120.9(6) . . ?
C24 C29 C28 118.4(5) . . ?
C24 C29 C30 119.7(5) . . ?
C28 C29 C30 121.9(6) . . ?
C21 C30 C29 121.7(6) . . ?
C45 N40 C41 111.7(4) . . ?
C45 N40 C43 111.2(4) . . ?
C41 N40 C43 111.8(4) . . ?
C45 N40 Fe2 111.0(3) . . ?
C41 N40 Fe2 102.7(3) . . ?
C43 N40 Fe2 108.0(3) . . ?
N40 C41 C42 110.7(4) . . ?
C42 O42 Fe3 134.3(3) . . ?
C42 O42 Fe2 120.2(3) . . ?
Fe3 O42 Fe2 105.40(14) . . ?
O42 C42 C41 107.7(4) . . ?
N40 C43 C44 111.8(4) . . ?
C44 O44 Fe3 128.1(3) . 2_655 ?
C44 O44 Fe2 112.9(3) . . ?
Fe3 O44 Fe2 105.01(14) 2_655 . ?
O44 C44 C43 110.5(4) . . ?
N40 C45 C51 116.5(4) . . ?
C52 C51 C60 119.2(6) . . ?
C52 C51 C45 120.5(6) . . ?
C60 C51 C45 120.2(6) . . ?
C51 C52 C53 116.1(8) . . ?
C54 C53 C58 125.4(10) . . ?
C54 C53 C52 117.7(10) . . ?
C58 C53 C52 116.9(7) . . ?
C53 C54 C55 112.6(11) . . ?
C54 C55 C56 122.5(11) . . ?
C57 C56 C55 122.1(13) . . ?
C56 C57 C58 116.1(19) . . ?
C59 C58 C53 126.9(9) . . ?
C59 C58 C57 111.8(11) . . ?
C53 C58 C57 121.2(11) . . ?
C58 C59 C60 115.9(10) . . ?
C59 C60 C51 124.8(8) . . ?
C73 N70 C75 111.9(4) . . ?
C73 N70 C71 111.3(4) . . ?
C75 N70 C71 112.0(4) . . ?
C73 N70 Fe3 103.3(3) . . ?
C75 N70 Fe3 110.4(3) . . ?
C71 N70 Fe3 107.5(3) . . ?
N70 C71 C72 112.9(4) . . ?
C72 O72 Fe2 127.7(3) . . ?
C72 O72 Fe3 113.1(3) . . ?
Fe2 O72 Fe3 105.19(14) . . ?
O72 C72 C71 109.3(4) . . ?
N70 C73 C74 109.9(4) . . ?
O74 C74 C73 107.7(4) . . ?
C74 O74 Fe2 134.3(3) . 3_665 ?
C74 O74 Fe3 120.6(3) . . ?
Fe2 O74 Fe3 105.01(14) 3_665 . ?
N70 C75 C81 115.8(4) . . ?
C82 C81 C10 118.6(5) . . ?
C82 C81 C75 122.0(5) . . ?
C10 C81 C75 119.4(5) . . ?
C81 C82 C83 121.9(6) . . ?
C84 C83 C88 119.2(6) . . ?
C84 C83 C82 121.9(6) . . ?
C88 C83 C82 118.9(6) . . ?
C85 C84 C83 120.3(7) . . ?
C84 C85 C86 119.9(7) . . ?
C85 C86 C87 122.6(7) . . ?
C86 C87 C88 118.8(8) . . ?
C83 C88 C89 119.6(5) . . ?
C83 C88 C87 119.2(7) . . ?
C89 C88 C87 121.1(7) . . ?
C10 C89 C88 119.6(6) . . ?
Cl10 C100 Cl10 112.7(5) . 3_665 ?
Cl10 C100 Cl10 112.7(5) . 2_655 ?
Cl10 C100 Cl10 112.7(5) 3_665 2_655 ?
Cl22 C200 Cl20 110.4(5) . . ?
Cl22 C200 Cl21 112.0(5) . . ?
Cl20 C200 Cl21 110.6(5) . . ?
Cl30 C300 Cl32 111.3(4) . . ?
Cl30 C300 Cl31 111.4(3) . . ?
Cl32 C300 Cl31 109.7(3) . . ?
Cl42 C400 Cl40 111.2(4) . . ?
Cl42 C400 Cl41 110.0(4) . . ?
Cl40 C400 Cl41 110.3(4) . . ?
Cl52 C500 Cl53 163.3(5) . . ?
Cl52 C500 Cl54 65.8(4) . . ?
Cl53 C500 Cl54 118.1(5) . . ?
Cl52 C500 Cl51 116.5(5) . . ?
Cl53 C500 Cl51 52.2(3) . . ?
Cl54 C500 Cl51 153.4(5) . . ?
Cl52 C500 Cl55 55.5(3) . . ?
Cl53 C500 Cl55 110.3(4) . . ?
Cl54 C500 Cl55 110.7(4) . . ?
Cl51 C500 Cl55 61.6(3) . . ?
Cl52 C500 Cl50 110.1(4) . . ?
Cl53 C500 Cl50 67.5(3) . . ?
Cl54 C500 Cl50 52.3(3) . . ?
Cl51 C500 Cl50 107.2(4) . . ?
Cl55 C500 Cl50 119.6(4) . . ?
Cl54 Cl50 C500 58.6(3) . . ?
Cl54 Cl50 Cl53 109.3(3) . . ?
C500 Cl50 Cl53 52.2(2) . . ?
Cl53 Cl51 C500 62.3(3) . . ?
Cl53 Cl51 Cl55 119.4(4) . . ?
C500 Cl51 Cl55 61.3(3) . . ?
Cl55 Cl52 C500 66.6(3) . . ?
Cl55 Cl52 Cl54 113.1(3) . . ?
C500 Cl52 Cl54 57.7(3) . . ?
Cl51 Cl53 C500 65.5(3) . . ?
Cl51 Cl53 Cl50 111.6(3) . . ?
C500 Cl53 Cl50 60.3(3) . . ?
Cl50 Cl54 C500 69.1(3) . . ?
Cl50 Cl54 Cl52 116.5(4) . . ?
C500 Cl54 Cl52 56.5(3) . . ?
Cl52 Cl55 Cl51 114.3(3) . . ?
Cl52 Cl55 C500 57.9(3) . . ?
Cl51 Cl55 C500 57.1(3) . . ?
Cl62 C600 Cl61 113.6(6) . . ?
Cl62 C600 Cl60 104.7(7) . . ?
Cl61 C600 Cl60 103.6(7) . . ?
Cl71 C700 Cl74 145.5(12) . . ?
Cl71 C700 Cl75 122.6(9) . . ?
Cl74 C700 Cl75 82.5(8) . . ?
Cl71 C700 Cl72 68.7(12) . . ?
Cl74 C700 Cl72 116.6(15) . . ?
Cl75 C700 Cl72 128.2(12) . . ?
Cl71 C700 Cl70 71.1(14) . . ?
Cl74 C700 Cl70 136.7(18) . . ?
Cl75 C700 Cl70 54.4(15) . . ?
Cl72 C700 Cl70 95.7(19) . . ?
Cl71 C700 Cl73 98.8(8) . . ?
Cl74 C700 Cl73 72.5(7) . . ?
Cl75 C700 Cl73 133.1(11) . . ?
Cl72 C700 Cl73 45.3(11) . . ?
Cl70 C700 Cl73 138.8(16) . . ?
Cl75 Cl70 C700 62.4(10) . . ?
Cl75 Cl70 Cl71 112.6(10) . . ?
C700 Cl70 Cl71 52.6(7) . . ?
Cl72 Cl71 C700 58.3(7) . . ?
Cl72 Cl71 Cl70 83.3(10) . . ?
C700 Cl71 Cl70 56.3(9) . . ?
Cl73 Cl72 Cl71 102.9(11) . . ?
Cl73 Cl72 C700 67.4(7) . . ?
Cl71 Cl72 C700 53.0(8) . . ?
Cl72 Cl73 C700 67.3(10) . . ?
Cl72 Cl73 Cl74 118.0(12) . . ?
C700 Cl73 Cl74 52.1(6) . . ?
C700 Cl74 Cl73 55.4(5) . . ?
C700 Cl74 Cl75 49.3(5) . . ?
Cl73 Cl74 Cl75 96.1(5) . . ?
Cl70 Cl75 C700 63.2(8) . . ?
Cl70 Cl75 Cl74 111.4(9) . . ?
C700 Cl75 Cl74 48.2(5) . . ?
C800 C800 Cl80 73.5(6) 4_558 3 ?
C800 C800 Cl80 73.5(5) 4_558 . ?
Cl80 C800 Cl80 112.2(5) 3 . ?
C800 C800 Cl80 73.5(5) 4_558 2 ?
Cl80 C800 Cl80 112.2(5) 3 2 ?
Cl80 C800 Cl80 112.2(5) . 2 ?
C800 C800 Cl80 72.4(5) 4_558 5_558 ?
Cl80 C800 Cl80 57.12(18) 3 5_558 ?
Cl80 C800 Cl80 57.12(18) . 5_558 ?
Cl80 C800 Cl80 145.9(11) 2 5_558 ?
C800 C800 Cl80 72.4(5) 4_558 6_558 ?
Cl80 C800 Cl80 145.9(11) 3 6_558 ?
Cl80 C800 Cl80 57.12(18) . 6_558 ?
Cl80 C800 Cl80 57.12(18) 2 6_558 ?
Cl80 C800 Cl80 111.3(5) 5_558 6_558 ?
C800 C800 Cl80 72.4(5) 4_558 4_558 ?
Cl80 C800 Cl80 57.12(18) 3 4_558 ?
Cl80 C800 Cl80 145.9(11) . 4_558 ?
Cl80 C800 Cl80 57.12(18) 2 4_558 ?
Cl80 C800 Cl80 111.3(5) 5_558 4_558 ?
Cl80 C800 Cl80 111.3(5) 6_558 4_558 ?
Cl80 Cl80 Cl80 119.960(18) 5_558 6_558 ?
Cl80 Cl80 C800 61.74(11) 5_558 . ?
Cl80 Cl80 C800 61.74(12) 6_558 . ?
Cl80 Cl80 C800 61.15(10) 5_558 4_558 ?
Cl80 Cl80 C800 61.15(11) 6_558 4_558 ?
C800 Cl80 C800 34.1(11) . 4_558 ?
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 O14 1.971(3) 5_557 ?
Fe1 O12 1.972(3) 6_557 ?
Fe1 O14 2.007(3) . ?
Fe1 O12 2.022(3) . ?
Fe1 N10 2.249(4) . ?
Fe1 Cl1 2.3327(14) . ?
Fe2 O72 1.975(3) . ?
Fe2 O74 1.972(3) 2_655 ?
Fe2 O44 2.007(3) . ?
Fe2 O42 2.017(3) . ?
Fe2 N40 2.257(4) . ?
Fe2 Cl2 2.3264(14) . ?
Fe3 O42 1.962(3) . ?
Fe3 O44 1.972(3) 3_665 ?
Fe3 O74 2.007(3) . ?
Fe3 O72 2.009(3) . ?
Fe3 N70 2.251(4) . ?
Fe3 Cl3 2.3310(13) . ?
C10 C89 1.377(8) . ?
C10 C81 1.413(8) . ?
N10 C11 1.491(6) . ?
N10 C13 1.485(6) . ?
N10 C15 1.513(6) . ?
C11 C12 1.514(7) . ?
O12 C12 1.428(6) . ?
O12 Fe1 1.972(3) 5_557 ?
C13 C14 1.535(7) . ?
O14 C14 1.423(5) . ?
O14 Fe1 1.971(3) 6_557 ?
C15 C21 1.494(7) . ?
C21 C30 1.338(7) . ?
C21 C22 1.433(8) . ?
C22 C23 1.341(8) . ?
C23 C24 1.429(8) . ?
C24 C29 1.396(8) . ?
C24 C25 1.417(9) . ?
C25 C26 1.356(9) . ?
C26 C27 1.399(10) . ?
C27 C28 1.357(9) . ?
C28 C29 1.428(8) . ?
C29 C30 1.430(8) . ?
N40 C45 1.492(6) . ?
N40 C41 1.485(6) . ?
N40 C43 1.489(6) . ?
C41 C42 1.507(7) . ?
O42 C42 1.432(5) . ?
C43 C44 1.520(7) . ?
O44 C44 1.424(5) . ?
O44 Fe3 1.972(3) 2_655 ?
C45 C51 1.496(7) . ?
C51 C52 1.382(9) . ?
C51 C60 1.395(9) . ?
C52 C53 1.530(11) . ?
C53 C54 1.316(11) . ?
C53 C58 1.387(12) . ?
C54 C55 1.460(13) . ?
C55 C56 1.52(2) . ?
C56 C57 1.21(2) . ?
C57 C58 1.533(14) . ?
C58 C59 1.287(12) . ?
C59 C60 1.407(10) . ?
N70 C73 1.477(6) . ?
N70 C75 1.502(6) . ?
N70 C71 1.488(6) . ?
C71 C72 1.517(7) . ?
O72 C72 1.425(5) . ?
C73 C74 1.514(7) . ?
C74 O74 1.423(5) . ?
O74 Fe2 1.972(3) 3_665 ?
C75 C81 1.508(7) . ?
C81 C82 1.374(8) . ?
C82 C83 1.402(8) . ?
C83 C84 1.415(9) . ?
C83 C88 1.412(9) . ?
C84 C85 1.380(9) . ?
C85 C86 1.384(11) . ?
C86 C87 1.363(11) . ?
C87 C88 1.438(9) . ?
C88 C89 1.413(9) . ?
C100 Cl10 1.733(5) . ?
C100 Cl10 1.733(5) 3_665 ?
C100 Cl10 1.733(5) 2_655 ?
C200 Cl22 1.713(9) . ?
C200 Cl20 1.736(9) . ?
C200 Cl21 1.755(9) . ?
C300 Cl30 1.723(6) . ?
C300 Cl32 1.752(7) . ?
C300 Cl31 1.759(7) . ?
C400 Cl42 1.746(7) . ?
C400 Cl40 1.749(7) . ?
C400 Cl41 1.761(7) . ?
C500 Cl52 1.655(7) . ?
C500 Cl53 1.670(7) . ?
C500 Cl54 1.679(8) . ?
C500 Cl51 1.717(8) . ?
C500 Cl55 1.795(7) . ?
C500 Cl50 1.838(7) . ?
Cl50 Cl54 1.556(8) . ?
Cl50 Cl53 1.955(6) . ?
Cl51 Cl53 1.491(6) . ?
Cl51 Cl55 1.799(6) . ?
Cl52 Cl55 1.612(7) . ?
Cl52 Cl54 1.810(9) . ?
C600 Cl62 1.696(11) . ?
C600 Cl61 1.725(12) . ?
C600 Cl60 1.768(13) . ?
C700 Cl71 1.533(11) . ?
C700 Cl74 1.567(11) . ?
C700 Cl75 1.593(11) . ?
C700 Cl72 1.633(13) . ?
C700 Cl70 1.605(13) . ?
C700 Cl73 1.635(12) . ?
Cl70 Cl75 1.46(4) . ?
Cl70 Cl71 1.83(3) . ?
Cl71 Cl72 1.79(3) . ?
Cl72 Cl73 1.26(3) . ?
Cl73 Cl74 1.895(15) . ?
Cl74 Cl75 2.084(14) . ?
C800 C800 1.02(3) 4_558 ?
C800 Cl80 1.735(6) 3 ?
C800 Cl80 1.735(6) . ?
C800 Cl80 1.735(6) 2 ?
C800 Cl80 1.744(6) 5_558 ?
C800 Cl80 1.744(6) 6_558 ?
C800 Cl80 1.744(6) 4_558 ?
Cl80 Cl80 1.663(3) 5_558 ?
Cl80 Cl80 1.663(3) 6_558 ?
Cl80 C800 1.744(6) 4_558 ?
