#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311282.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_4311282
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            'C60 H126 Cl6 Fe6 N6 O24'
_chemical_formula_weight         1859.44
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.101(3)
_cell_length_b                   16.264(3)
_cell_length_c                   15.114(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4174.6(14)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9558
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.190
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.205
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0975P)²+2.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1589
_refine_ls_wR_factor_obs         0.1227
_reflns_number_observed          8276
_reflns_number_total             9558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_16.cif
_cod_data_source_block           eu07
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4174.4(14)
_cod_database_code               4311282
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.44014(2) 0.14849(2) 0.11348(2) 0.02038(11) Uani 1 d . .
Cl1 Cl 0.38672(4) 0.19047(5) 0.24049(4) 0.0311(2) Uani 1 d . .
N1 N 0.42239(13) 0.27721(14) 0.05268(14) 0.0233(4) Uani 1 d . .
Fe2 Fe 0.61993(2) 0.13574(2) 0.08123(2) 0.02154(11) Uani 1 d . .
Cl2 Cl 0.65864(4) 0.27382(4) 0.07904(5) 0.0355(2) Uani 1 d . .
N2 N 0.70385(13) 0.11407(14) 0.2067(2) 0.0267(5) Uani 1 d . .
Fe3 Fe 0.68109(2) -0.01637(2) -0.02260(2) 0.02052(11) Uani 1 d . .
Cl3 Cl 0.80627(4) -0.03757(5) 0.05121(5) 0.0308(2) Uani 1 d . .
N3 N 0.73190(14) 0.01800(15) -0.1507(2) 0.0265(5) Uani 1 d . .
O11 O 0.34116(11) 0.13573(11) 0.02820(13) 0.0244(4) Uani 1 d . .
C11 C 0.3057(2) 0.2040(2) -0.0188(2) 0.0280(6) Uani 1 d . .
H11A H 0.2477(2) 0.2005(2) -0.0209(2) 0.034 Uiso 1 calc R .
H11B H 0.3193(2) 0.2041(2) -0.0807(2) 0.034 Uiso 1 calc R .
C12 C 0.3354(2) 0.2820(2) 0.0287(2) 0.0272(5) Uani 1 d . .
H12A H 0.3223(2) 0.3300(2) -0.0106(2) 0.033 Uiso 1 calc R .
H12B H 0.3094(2) 0.2894(2) 0.0833(2) 0.033 Uiso 1 calc R .
O13 O 0.51251(11) 0.14517(11) 0.01807(12) 0.0221(4) Uani 1 d . .
C13 C 0.4874(2) 0.1938(2) -0.0574(2) 0.0264(5) Uani 1 d . .
H13A H 0.4410(2) 0.1680(2) -0.0920(2) 0.032 Uiso 1 calc R .
H13B H 0.5300(2) 0.1976(2) -0.0962(2) 0.032 Uiso 1 calc R .
C14 C 0.4658(2) 0.2799(2) -0.0275(2) 0.0269(5) Uani 1 d . .
H14A H 0.5145(2) 0.3127(2) -0.0136(2) 0.032 Uiso 1 calc R .
H14B H 0.4327(2) 0.3076(2) -0.0768(2) 0.032 Uiso 1 calc R .
C15 C 0.4512(2) 0.3443(2) 0.1162(2) 0.0274(6) Uani 1 d . .
H15A H 0.5072(2) 0.3338(2) 0.1376(2) 0.033 Uiso 1 calc R .
H15B H 0.4214(2) 0.3414(2) 0.1685(2) 0.033 Uiso 1 calc R .
O16 O 0.36424(12) 0.45807(12) 0.07339(14) 0.0311(4) Uani 1 d . .
C16 C 0.4438(2) 0.4313(2) 0.0781(2) 0.0302(6) Uani 1 d . .
H16A H 0.4781(2) 0.4691(2) 0.1165(2) 0.036 Uiso 1 calc R .
H16B H 0.4610(2) 0.4320(2) 0.0178(2) 0.036 Uiso 1 calc R .
C17 C 0.3455(2) 0.5187(2) 0.0068(2) 0.0407(7) Uani 1 d . .
H17A H 0.3597(2) 0.4986(2) -0.0511(2) 0.049 Uiso 1 calc R .
H17B H 0.3758(2) 0.5695(2) 0.0227(2) 0.049 Uiso 1 calc R .
O18 O 0.2149(2) 0.4679(2) -0.0339(2) 0.0725(10) Uani 1 d . .
C18 C 0.2589(2) 0.5367(2) -0.0008(3) 0.0487(9) Uani 1 d . .
H18A H 0.2441(2) 0.5517(2) 0.0584(3) 0.058 Uiso 1 calc R .
H18B H 0.2468(2) 0.5841(2) -0.0413(3) 0.058 Uiso 1 calc R .
C19 C 0.1656(4) 0.4334(3) 0.0169(5) 0.100(2) Uani 1 d . .
H19A H 0.1265(4) 0.4750(3) 0.0306(5) 0.120 Uiso 1 calc R .
H19B H 0.1956(4) 0.4163(3) 0.0739(5) 0.120 Uiso 1 calc R .
C20 C 0.1233(3) 0.3612(4) -0.0246(5) 0.097(2) Uani 1 d . .
H20A H 0.0879(3) 0.3391(4) 0.0161(5) 0.145 Uiso 1 calc R .
H20B H 0.1615(3) 0.3189(4) -0.0366(5) 0.145 Uiso 1 calc R .
H20C H 0.0926(3) 0.3778(4) -0.0806(5) 0.145 Uiso 1 calc R .
O21 O 0.62662(11) 0.01236(11) 0.08235(11) 0.0214(4) Uani 1 d . .
C21 C 0.6378(2) -0.0211(2) 0.1695(2) 0.0237(5) Uani 1 d . .
H21A H 0.6500(2) -0.0805(2) 0.1665(2) 0.028 Uiso 1 calc R .
H21B H 0.5889(2) -0.0150(2) 0.1981(2) 0.028 Uiso 1 calc R .
C22 C 0.7054(2) 0.0235(2) 0.2247(2) 0.0264(5) Uani 1 d . .
H22A H 0.7018(2) 0.0140(2) 0.2888(2) 0.032 Uiso 1 calc R .
H22B H 0.7561(2) 0.0005(2) 0.2107(2) 0.032 Uiso 1 calc R .
O23 O 0.54833(11) 0.14412(11) 0.17790(12) 0.0234(4) Uani 1 d . .
C23 C 0.5801(2) 0.1425(2) 0.2690(2) 0.0271(6) Uani 1 d . .
H23A H 0.5720(2) 0.0875(2) 0.2947(2) 0.033 Uiso 1 calc R .
H23B H 0.5532(2) 0.1837(2) 0.3030(2) 0.033 Uiso 1 calc R .
C24 C 0.6676(2) 0.1617(2) 0.2754(2) 0.0291(6) Uani 1 d . .
H24A H 0.6753(2) 0.2213(2) 0.2661(2) 0.035 Uiso 1 calc R .
H24B H 0.6934(2) 0.1471(2) 0.3355(2) 0.035 Uiso 1 calc R .
C25 C 0.7839(2) 0.1455(2) 0.1942(2) 0.0372(7) Uani 1 d . .
H25A H 0.7923(2) 0.1770(2) 0.1432(2) 0.045 Uiso 1 calc R .
O26 O 0.84368(14) 0.1685(2) 0.3444(2) 0.0532(7) Uani 1 d . .
C26 C 0.8512(2) 0.1255(3) 0.2651(3) 0.0510(10) Uani 1 d . .
H26A H 0.8519(2) 0.0657(3) 0.2771(3) 0.061 Uiso 1 calc R .
H26B H 0.9017(2) 0.1405(3) 0.2433(3) 0.061 Uiso 1 calc R .
C27 C 0.9097(3) 0.1531(3) 0.4090(4) 0.074(2) Uani 1 d . .
H27A H 0.9588(3) 0.1658(3) 0.3831(4) 0.089 Uiso 1 calc R .
H27B H 0.9108(3) 0.0942(3) 0.4255(4) 0.089 Uiso 1 calc R .
O28 O 0.9415(2) 0.2775(3) 0.4671(3) 0.0595(10) Uani 0.686(5) d PD .
O28' O 0.8953(5) 0.2973(6) 0.5011(6) 0.0595(10) Uani 0.314(5) d PD .
C28 C 0.9060(3) 0.2032(4) 0.4892(4) 0.085(2) Uani 1 d D .
H28A H 0.9329(3) 0.1783(4) 0.5418(4) 0.102 Uiso 1 d R .
H28B H 0.8521(3) 0.2132(4) 0.4979(4) 0.102 Uiso 1 d R .
C29 C 0.9570(5) 0.3270(6) 0.5371(6) 0.147(4) Uani 1 d D .
H29A H 0.9921(5) 0.2979(6) 0.5805(6) 0.177 Uiso 1 d R .
H29B H 0.9082(5) 0.3326(6) 0.5620(6) 0.177 Uiso 1 d R .
C30 C 0.9864(4) 0.4031(5) 0.5320(6) 0.078(2) Uani 0.698(10) d PD .
H30A H 0.9917(4) 0.4276(5) 0.5901(6) 0.117 Uiso 1 d R .
H30B H 1.0370(4) 0.4004(5) 0.5107(6) 0.117 Uiso 1 d R .
H30C H 0.9514(4) 0.4358(5) 0.4919(6) 0.117 Uiso 1 d R .
C30' C 1.0206(9) 0.3491(13) 0.5801(14) 0.078(2) Uani 0.302(10) d PD .
O41 O 0.67770(11) 0.10743(12) -0.02029(12) 0.0252(4) Uani 1 d . .
C41 C 0.7096(2) 0.1546(2) -0.0869(2) 0.0292(6) Uani 1 d . .
H41A H 0.7369(2) 0.2037(2) -0.0598(2) 0.035 Uiso 1 calc R .
H41B H 0.6670(2) 0.1730(2) -0.1326(2) 0.035 Uiso 1 calc R .
C42 C 0.7675(2) 0.1003(2) -0.1292(2) 0.0308(6) Uani 1 d . .
H42A H 0.7814(2) 0.1266(2) -0.1844(2) 0.037 Uiso 1 calc R .
H42B H 0.8164(2) 0.0939(2) -0.0877(2) 0.037 Uiso 1 calc R .
C43 C 0.5858(2) 0.0234(2) -0.1888(2) 0.0282(6) Uani 1 d . .
H43A H 0.5736(2) 0.0801(2) -0.1709(2) 0.034 Uiso 1 calc R .
H43B H 0.5443(2) 0.0059(2) -0.2363(2) 0.034 Uiso 1 calc R .
O43 O 0.58640(11) -0.02968(11) -0.11484(12) 0.0227(4) Uani 1 d . .
C44 C 0.6662(2) 0.0219(2) -0.2242(2) 0.0315(6) Uani 1 d . .
H44A H 0.6689(2) -0.0265(2) -0.2635(2) 0.038 Uiso 1 calc R .
H44B H 0.6720(2) 0.0719(2) -0.2602(2) 0.038 Uiso 1 calc R .
C45 C 0.7923(2) -0.0436(2) -0.1705(2) 0.0343(6) Uani 1 d . .
H45A H 0.8003(2) -0.0934(2) -0.1378(2) 0.041 Uiso 1 calc R .
O46 O 0.90111(13) 0.0328(2) -0.2119(2) 0.0432(6) Uani 1 d . .
C46 C 0.8402(2) -0.0222(2) -0.2457(2) 0.0388(7) Uani 1 d . .
H46A H 0.8632(2) -0.0727(2) -0.2686(2) 0.047 Uiso 1 calc R .
H46B H 0.8061(2) 0.0040(2) -0.2953(2) 0.047 Uiso 1 calc R .
C47 C 0.9507(2) 0.0576(3) -0.2747(2) 0.0508(9) Uani 1 d . .
H47A H 0.9199(2) 0.0840(3) -0.3265(2) 0.061 Uiso 1 calc R .
H47B H 0.9792(2) 0.0098(3) -0.2958(2) 0.061 Uiso 1 calc R .
O48 O 1.0621(2) 0.1432(2) -0.2818(3) 0.0770(11) Uani 1 d . .
C48 C 1.0080(3) 0.1182(3) -0.2263(3) 0.0654(12) Uani 1 d . .
H48A H 0.9788(3) 0.1665(3) -0.2075(3) 0.079 Uiso 1 calc R .
H48B H 1.0356(3) 0.0920(3) -0.1723(3) 0.079 Uiso 1 calc R .
C49 C 1.1171(3) 0.2012(4) -0.2343(4) 0.087(2) Uani 1 d . .
H49A H 1.0898(3) 0.2538(4) -0.2258(4) 0.104 Uiso 1 calc R .
H49B H 1.1364(3) 0.1789(4) -0.1748(4) 0.104 Uiso 1 calc R .
C50 C 1.1809(4) 0.2152(5) -0.2826(6) 0.118(3) Uani 1 d . .
H50A H 1.2173(4) 0.2543(5) -0.2502(6) 0.178 Uiso 1 calc R .
H50B H 1.1617(4) 0.2379(5) -0.3412(6) 0.178 Uiso 1 calc R .
H50C H 1.2083(4) 0.1632(5) -0.2902(6) 0.178 Uiso 1 calc R .
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
O43 Fe1 O23 99.26(8) 3_655 . ?
O43 Fe1 O13 98.17(7) 3_655 . ?
O23 Fe1 O13 74.59(8) . . ?
O43 Fe1 O11 74.36(7) 3_655 . ?
O23 Fe1 O11 166.76(8) . . ?
O13 Fe1 O11 94.60(8) . . ?
O43 Fe1 N1 150.85(8) 3_655 . ?
O23 Fe1 N1 107.50(8) . . ?
O13 Fe1 N1 78.49(7) . . ?
O11 Fe1 N1 77.04(8) . . ?
O43 Fe1 Cl1 99.49(6) 3_655 . ?
O23 Fe1 Cl1 92.26(6) . . ?
O13 Fe1 Cl1 159.47(6) . . ?
O11 Fe1 Cl1 100.17(6) . . ?
N1 Fe1 Cl1 90.94(6) . . ?
C12 N1 C14 112.2(2) . . ?
C12 N1 C15 111.2(2) . . ?
C14 N1 C15 110.0(2) . . ?
C12 N1 Fe1 103.1(2) . . ?
C14 N1 Fe1 107.3(2) . . ?
C15 N1 Fe1 112.9(2) . . ?
O13 Fe2 O41 99.47(8) . . ?
O13 Fe2 O21 97.50(7) . . ?
O41 Fe2 O21 74.96(7) . . ?
O13 Fe2 O23 74.67(8) . . ?
O41 Fe2 O23 168.49(8) . . ?
O21 Fe2 O23 95.75(7) . . ?
O13 Fe2 N2 151.42(8) . . ?
O41 Fe2 N2 106.76(8) . . ?
O21 Fe2 N2 78.93(8) . . ?
O23 Fe2 N2 77.48(8) . . ?
O13 Fe2 Cl2 99.62(6) . . ?
O41 Fe2 Cl2 92.55(6) . . ?
O21 Fe2 Cl2 160.27(6) . . ?
O23 Fe2 Cl2 98.16(6) . . ?
N2 Fe2 Cl2 90.49(6) . . ?
C24 N2 C25 111.9(2) . . ?
C24 N2 C22 112.7(2) . . ?
C25 N2 C22 111.2(2) . . ?
C24 N2 Fe2 103.2(2) . . ?
C25 N2 Fe2 109.9(2) . . ?
C22 N2 Fe2 107.5(2) . . ?
O11 Fe3 O21 99.15(8) 3_655 . ?
O11 Fe3 O41 167.35(8) 3_655 . ?
O21 Fe3 O41 74.57(7) . . ?
O11 Fe3 O43 74.38(8) 3_655 . ?
O21 Fe3 O43 99.39(8) . . ?
O41 Fe3 O43 95.55(8) . . ?
O11 Fe3 N3 107.13(8) 3_655 . ?
O21 Fe3 N3 151.66(8) . . ?
O41 Fe3 N3 77.56(8) . . ?
O43 Fe3 N3 78.17(8) . . ?
O11 Fe3 Cl3 92.11(6) 3_655 . ?
O21 Fe3 Cl3 98.26(6) . . ?
O41 Fe3 Cl3 99.61(6) . . ?
O43 Fe3 Cl3 159.25(6) . . ?
N3 Fe3 Cl3 91.30(7) . . ?
C44 N3 C42 112.2(2) . . ?
C44 N3 C45 111.0(2) . . ?
C42 N3 C45 111.8(2) . . ?
C44 N3 Fe3 108.3(2) . . ?
C42 N3 Fe3 102.8(2) . . ?
C45 N3 Fe3 110.3(2) . . ?
C11 O11 Fe3 132.8(2) . 3_655 ?
C11 O11 Fe1 121.3(2) . . ?
Fe3 O11 Fe1 105.75(8) 3_655 . ?
O11 C11 C12 108.6(2) . . ?
N1 C12 C11 109.9(2) . . ?
C13 O13 Fe2 127.7(2) . . ?
C13 O13 Fe1 114.2(2) . . ?
Fe2 O13 Fe1 105.77(9) . . ?
O13 C13 C14 109.6(2) . . ?
N1 C14 C13 111.9(2) . . ?
N1 C15 C16 115.2(2) . . ?
C16 O16 C17 112.6(2) . . ?
O16 C16 C15 109.8(2) . . ?
O16 C17 C18 109.2(3) . . ?
C19 O18 C18 118.6(4) . . ?
O18 C18 C17 110.7(3) . . ?
O18 C19 C20 113.7(6) . . ?
C21 O21 Fe3 128.8(2) . . ?
C21 O21 Fe2 113.12(15) . . ?
Fe3 O21 Fe2 105.05(8) . . ?
O21 C21 C22 109.6(2) . . ?
N2 C22 C21 111.8(2) . . ?
C23 O23 Fe1 134.7(2) . . ?
C23 O23 Fe2 120.4(2) . . ?
Fe1 O23 Fe2 104.87(9) . . ?
O23 C23 C24 108.6(2) . . ?
N2 C24 C23 109.6(2) . . ?
N2 C25 C26 118.0(3) . . ?
C26 O26 C27 110.7(4) . . ?
O26 C26 C25 111.1(3) . . ?
O26 C27 C28 111.2(4) . . ?
O28' O28 C29 60.8(6) . . ?
O28' O28 C28 77.0(6) . . ?
C29 O28 C28 112.3(6) . . ?
O28 O28' C29 71.3(7) . . ?
O28 O28' C28 62.1(6) . . ?
C29 O28' C28 109.3(9) . . ?
O28 C28 C27 102.6(5) . . ?
O28 C28 O28' 40.9(4) . . ?
C27 C28 O28' 131.3(5) . . ?
O28' C29 C30' 172.6(16) . . ?
O28' C29 O28 47.9(5) . . ?
C30' C29 O28 131.8(11) . . ?
O28' C29 C30 130.1(11) . . ?
C30' C29 C30 57.1(11) . . ?
O28 C29 C30 123.6(9) . . ?
C30' C30 C29 57.8(8) . . ?
C30 C30' C29 65.1(11) . . ?
C41 O41 Fe2 133.8(2) . . ?
C41 O41 Fe3 120.8(2) . . ?
Fe2 O41 Fe3 105.34(8) . . ?
O41 C41 C42 107.9(2) . . ?
N3 C42 C41 110.0(2) . . ?
O43 C43 C44 110.0(2) . . ?
C43 O43 Fe1 128.6(2) . 3_655 ?
C43 O43 Fe3 114.3(2) . . ?
Fe1 O43 Fe3 105.24(8) 3_655 . ?
N3 C44 C43 111.7(2) . . ?
N3 C45 C46 116.3(3) . . ?
C47 O46 C46 114.4(3) . . ?
O46 C46 C45 108.2(3) . . ?
O46 C47 C48 105.5(3) . . ?
C48 O48 C49 109.3(4) . . ?
O48 C48 C47 109.9(4) . . ?
C50 C49 O48 110.1(6) . . ?
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 O43 1.986(2) 3_655 ?
Fe1 O23 1.988(2) . ?
Fe1 O13 2.008(2) . ?
Fe1 O11 2.014(2) . ?
Fe1 N1 2.292(2) . ?
Fe1 Cl1 2.3232(9) . ?
N1 C12 1.491(3) . ?
N1 C14 1.494(3) . ?
N1 C15 1.498(3) . ?
Fe2 O13 1.974(2) . ?
Fe2 O41 1.974(2) . ?
Fe2 O21 2.010(2) . ?
Fe2 O23 2.018(2) . ?
Fe2 N2 2.268(2) . ?
Fe2 Cl2 2.3426(9) . ?
N2 C24 1.488(4) . ?
N2 C25 1.494(4) . ?
N2 C22 1.498(4) . ?
Fe3 O11 1.978(2) 3_655 ?
Fe3 O21 1.987(2) . ?
Fe3 O41 2.015(2) . ?
Fe3 O43 2.021(2) . ?
Fe3 N3 2.283(2) . ?
Fe3 Cl3 2.3205(10) . ?
N3 C44 1.486(4) . ?
N3 C42 1.491(4) . ?
N3 C45 1.494(4) . ?
O11 C11 1.415(3) . ?
O11 Fe3 1.978(2) 3_655 ?
C11 C12 1.516(4) . ?
O13 C13 1.413(3) . ?
C13 C14 1.530(4) . ?
C15 C16 1.528(4) . ?
O16 C16 1.422(3) . ?
O16 C17 1.419(4) . ?
C17 C18 1.500(5) . ?
O18 C19 1.329(6) . ?
O18 C18 1.408(5) . ?
C19 C20 1.479(8) . ?
O21 C21 1.417(3) . ?
C21 C22 1.528(4) . ?
O23 C23 1.420(3) . ?
C23 C24 1.521(4) . ?
C25 C26 1.512(5) . ?
O26 C26 1.406(5) . ?
O26 C27 1.426(4) . ?
C27 C28 1.468(9) . ?
O28 O28' 1.043(10) . ?
O28 C29 1.332(7) . ?
O28 C28 1.409(7) . ?
O28' C29 1.228(10) . ?
O28' C28 1.554(11) . ?
C29 C30' 1.25(2) . ?
C29 C30 1.342(11) . ?
C30 C30' 1.24(2) . ?
O41 C41 1.424(3) . ?
C41 C42 1.522(4) . ?
C43 O43 1.411(3) . ?
C43 C44 1.533(4) . ?
O43 Fe1 1.986(2) 3_655 ?
C45 C46 1.518(4) . ?
O46 C47 1.403(4) . ?
O46 C46 1.422(4) . ?
C47 C48 1.516(6) . ?
O48 C48 1.382(5) . ?
O48 C49 1.460(6) . ?
C49 C50 1.400(9) . ?
