#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311289.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_4311289
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            'C70 H98 Cl18 Fe6 N6 O14'
_chemical_formula_weight         2220.74
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.833(3)
_cell_length_b                   16.866(3)
_cell_length_c                   16.068(3)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    173(2)
_cell_volume                     4366.9(15)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18049
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.707
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.343
_refine_ls_shift/su_mean         0.019
_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          0.2207
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                7731
_reflns_number_total             9951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_23.cif
_cod_data_source_block           sts02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4367.2(15)
_cod_database_code               4311289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19393(4) 0.46363(3) 0.54458(4) 0.02307(19) Uani 1 1 d . . .
Fe2 Fe 0.13042(4) 0.63971(3) 0.55801(4) 0.02482(19) Uani 1 1 d . . .
Fe3 Fe -0.06252(4) 0.67350(3) 0.52594(4) 0.02213(18) Uani 1 1 d . . .
Cl1 Cl 0.31913(7) 0.45885(7) 0.65439(8) 0.0327(3) Uani 1 1 d . . .
Cl3 Cl -0.12560(7) 0.75421(6) 0.60874(8) 0.0300(3) Uani 1 1 d . . .
Cl2 Cl 0.18104(8) 0.75757(7) 0.51935(10) 0.0415(3) Uani 1 1 d . . .
N10 N 0.2622(2) 0.4475(2) 0.4423(3) 0.0261(8) Uani 1 1 d . . .
C11 C 0.3038(3) 0.5249(3) 0.4435(4) 0.0322(11) Uani 1 1 d . . .
H11A H 0.3255 0.5288 0.3925 0.039 Uiso 1 1 calc R . .
H11B H 0.3513 0.5290 0.4967 0.039 Uiso 1 1 calc R . .
C12 C 0.2435(3) 0.5922(3) 0.4413(3) 0.0307(10) Uani 1 1 d . . .
H12A H 0.2742 0.6427 0.4568 0.037 Uiso 1 1 calc R . .
H12B H 0.2047 0.5976 0.3821 0.037 Uiso 1 1 calc R . .
O13 O 0.1989(2) 0.57564(17) 0.5012(2) 0.0277(7) Uani 1 1 d . . .
C13 C 0.1985(3) 0.4323(3) 0.3577(3) 0.0269(9) Uani 1 1 d . . .
H13A H 0.2003 0.3755 0.3425 0.032 Uiso 1 1 calc R . .
H13B H 0.2121 0.4639 0.3117 0.032 Uiso 1 1 calc R . .
C14 C 0.1107(3) 0.4532(3) 0.3601(3) 0.0257(9) Uani 1 1 d . . .
H14A H 0.1017 0.5111 0.3524 0.031 Uiso 1 1 calc R . .
H14B H 0.0694 0.4259 0.3121 0.031 Uiso 1 1 calc R . .
O15 O 0.10058(18) 0.42937(17) 0.4412(2) 0.0236(6) Uani 1 1 d . . .
C20 C 0.3234(3) 0.3807(3) 0.4659(3) 0.0315(10) Uani 1 1 d . . .
H20A H 0.2930 0.3318 0.4718 0.038 Uiso 1 1 calc R . .
H20B H 0.3628 0.3923 0.5236 0.038 Uiso 1 1 calc R . .
C21 C 0.3732(3) 0.3644(3) 0.4025(4) 0.0326(10) Uani 1 1 d . . .
C22 C 0.4461(3) 0.4042(3) 0.4090(4) 0.0443(13) Uani 1 1 d . . .
H22A H 0.4633 0.4449 0.4513 0.053 Uiso 1 1 calc R . .
C23 C 0.4956(4) 0.3864(4) 0.3553(5) 0.0564(17) Uani 1 1 d . . .
H23A H 0.5456 0.4146 0.3604 0.068 Uiso 1 1 calc R . .
C24 C 0.4696(4) 0.3258(4) 0.2935(5) 0.0572(17) Uani 1 1 d . . .
H24A H 0.5017 0.3132 0.2555 0.069 Uiso 1 1 calc R . .
C25 C 0.3979(4) 0.2848(4) 0.2879(5) 0.0578(18) Uani 1 1 d . . .
H25A H 0.3812 0.2431 0.2467 0.069 Uiso 1 1 calc R . .
C26 C 0.3500(3) 0.3036(3) 0.3418(4) 0.0433(13) Uani 1 1 d . . .
H26A H 0.3005 0.2747 0.3373 0.052 Uiso 1 1 calc R . .
N30 N 0.2058(2) 0.6543(2) 0.7005(3) 0.0301(9) Uani 1 1 d . . .
C31 C 0.1981(3) 0.5797(3) 0.7461(3) 0.0318(10) Uani 1 1 d . . .
H31A H 0.1863 0.5926 0.8014 0.038 Uiso 1 1 calc R . .
H31B H 0.2516 0.5509 0.7602 0.038 Uiso 1 1 calc R . .
C32 C 0.1294(3) 0.5260(3) 0.6918(3) 0.0283(9) Uani 1 1 d . . .
H32A H 0.1389 0.4708 0.7133 0.034 Uiso 1 1 calc R . .
H32B H 0.0750 0.5436 0.6971 0.034 Uiso 1 1 calc R . .
O33 O 0.12895(19) 0.52914(17) 0.6034(2) 0.0249(6) Uani 1 1 d . . .
C33 C 0.1645(3) 0.7216(3) 0.7302(4) 0.0371(11) Uani 1 1 d . . .
H33A H 0.1768 0.7716 0.7041 0.045 Uiso 1 1 calc R . .
H33B H 0.1852 0.7265 0.7943 0.045 Uiso 1 1 calc R . .
C34 C 0.0718(3) 0.7067(3) 0.7026(3) 0.0310(10) Uani 1 1 d . . .
H34A H 0.0583 0.6645 0.7392 0.037 Uiso 1 1 calc R . .
H34B H 0.0421 0.7556 0.7103 0.037 Uiso 1 1 calc R . .
O35 O 0.04626(19) 0.68340(18) 0.6146(2) 0.0265(7) Uani 1 1 d . . .
C40 C 0.2957(3) 0.6741(3) 0.7095(4) 0.0383(12) Uani 1 1 d . . .
H40A H 0.3190 0.6320 0.6806 0.046 Uiso 1 1 calc R . .
H40B H 0.2975 0.7244 0.6783 0.046 Uiso 1 1 calc R . .
C41 C 0.3493(3) 0.6824(4) 0.8002(5) 0.0580(18) Uani 1 1 d . . .
C42 C 0.3952(4) 0.6180(5) 0.8465(5) 0.0646(19) Uani 1 1 d . . .
H42A H 0.3897 0.5675 0.8192 0.078 Uiso 1 1 calc R . .
C43 C 0.4476(6) 0.6252(8) 0.9295(6) 0.102(4) Uani 1 1 d . . .
H43A H 0.4777 0.5815 0.9603 0.123 Uiso 1 1 calc R . .
C44 C 0.4538(6) 0.7037(12) 0.9666(8) 0.149(7) Uani 1 1 d . . .
H44A H 0.4897 0.7116 1.0236 0.179 Uiso 1 1 calc R . .
C45 C 0.4121(7) 0.7641(12) 0.9253(11) 0.214(12) Uani 1 1 d . . .
H45A H 0.4181 0.8149 0.9519 0.257 Uiso 1 1 calc R . .
C46 C 0.3595(5) 0.7537(7) 0.8428(9) 0.141(6) Uani 1 1 d . . .
H46A H 0.3288 0.7980 0.8140 0.169 Uiso 1 1 calc R . .
N50 N -0.0685(2) 0.7718(2) 0.4283(2) 0.0254(8) Uani 1 1 d . . .
C51 C -0.0171(3) 0.7484(3) 0.3712(3) 0.0298(10) Uani 1 1 d . . .
H51A H 0.0351 0.7793 0.3872 0.036 Uiso 1 1 calc R . .
H51B H -0.0474 0.7609 0.3101 0.036 Uiso 1 1 calc R . .
C52 C 0.0033(3) 0.6596(3) 0.3795(3) 0.0294(10) Uani 1 1 d . . .
H52A H -0.0446 0.6288 0.3438 0.035 Uiso 1 1 calc R . .
H52B H 0.0515 0.6487 0.3577 0.035 Uiso 1 1 calc R . .
C53 C -0.1586(3) 0.7773(3) 0.3806(3) 0.0317(10) Uani 1 1 d . . .
H53A H -0.1665 0.8107 0.3281 0.038 Uiso 1 1 calc R . .
H53B H -0.1889 0.8022 0.4182 0.038 Uiso 1 1 calc R . .
O53 O 0.02163(19) 0.63576(17) 0.4678(2) 0.0259(7) Uani 1 1 d . . .
C54 C -0.1925(3) 0.6946(3) 0.3544(3) 0.0314(10) Uani 1 1 d . . .
H54A H -0.2540 0.6954 0.3372 0.038 Uiso 1 1 calc R . .
H54B H -0.1746 0.6756 0.3044 0.038 Uiso 1 1 calc R . .
O55 O -0.16182(19) 0.64356(17) 0.4265(2) 0.0259(6) Uani 1 1 d . . .
C60 C -0.0369(3) 0.8476(3) 0.4757(3) 0.0306(10) Uani 1 1 d . . .
H60A H 0.0204 0.8384 0.5130 0.037 Uiso 1 1 calc R . .
H60B H -0.0714 0.8600 0.5146 0.037 Uiso 1 1 calc R . .
C61 C -0.0365(3) 0.9197(3) 0.4192(3) 0.0340(11) Uani 1 1 d . . .
C62 C 0.0370(4) 0.9437(3) 0.4026(4) 0.0450(14) Uani 1 1 d . . .
H62A H 0.0852 0.9116 0.4216 0.054 Uiso 1 1 calc R . .
C63 C 0.0400(6) 1.0128(4) 0.3596(4) 0.061(2) Uani 1 1 d . . .
H63A H 0.0906 1.0291 0.3499 0.074 Uiso 1 1 calc R . .
C64 C -0.0301(7) 1.0590(4) 0.3300(4) 0.071(3) Uani 1 1 d . . .
H64A H -0.0280 1.1061 0.2984 0.085 Uiso 1 1 calc R . .
C65 C -0.1010(6) 1.0377(3) 0.3455(4) 0.065(2) Uani 1 1 d . . .
H65A H -0.1487 1.0704 0.3260 0.078 Uiso 1 1 calc R . .
C66 C -0.1053(4) 0.9675(3) 0.3902(4) 0.0450(14) Uani 1 1 d . . .
H66A H -0.1560 0.9526 0.4008 0.054 Uiso 1 1 calc R . .
Cl12 Cl 0.34199(17) 1.1520(2) 0.5400(2) 0.1107(10) Uani 1 1 d . . .
Cl11 Cl 0.3202(3) 1.09484(16) 0.3651(2) 0.1287(13) Uani 1 1 d . . .
Cl10 Cl 0.2638(3) 0.9986(3) 0.4829(2) 0.1462(15) Uani 1 1 d . . .
C100 C 0.2763(6) 1.0958(6) 0.4556(6) 0.095(3) Uani 1 1 d . . .
H10A H 0.2229 1.1209 0.4374 0.114 Uiso 1 1 d R . .
Cl22 Cl 0.3388(4) 0.9931(6) 0.7156(3) 0.245(4) Uani 1 1 d . . .
Cl21 Cl 0.4771(5) 0.9241(6) 0.6996(10) 0.383(8) Uani 1 1 d . . .
Cl20 Cl 0.3307(8) 0.8758(6) 0.6222(11) 0.451(9) Uani 1 1 d . . .
C200 C 0.3976(14) 0.9481(11) 0.683(2) 0.288(19) Uani 1 1 d . . .
H20C H 0.3973 0.9826 0.6351 0.346 Uiso 1 1 d R . .
O100 O 0.4728(4) 0.8863(5) 0.8291(5) 0.096(2) Uani 1 1 d . . .
H10B H 0.4617 0.8360 0.8408 0.116 Uiso 1 1 d R . .
H10C H 0.5103 0.9148 0.8692 0.116 Uiso 1 1 d 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'
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
O33 Fe1 O55 99.88(12) . 3_566 ?
O33 Fe1 O15 98.46(13) . . ?
O55 Fe1 O15 74.38(13) 3_566 . ?
O33 Fe1 O13 74.16(12) . . ?
O55 Fe1 O13 166.99(14) 3_566 . ?
O15 Fe1 O13 94.81(13) . . ?
O33 Fe1 N10 151.16(13) . . ?
O55 Fe1 N10 106.83(13) 3_566 . ?
O15 Fe1 N10 78.86(13) . . ?
O13 Fe1 N10 77.45(12) . . ?
O33 Fe1 Cl1 99.31(10) . . ?
O55 Fe1 Cl1 92.25(10) 3_566 . ?
O15 Fe1 Cl1 159.35(9) . . ?
O13 Fe1 Cl1 100.08(10) . . ?
N10 Fe1 Cl1 90.44(11) . . ?
O53 Fe2 O13 100.51(13) . . ?
O53 Fe2 O33 97.40(13) . . ?
O13 Fe2 O33 74.39(12) . . ?
O53 Fe2 O35 73.90(13) . . ?
O13 Fe2 O35 167.69(13) . . ?
O33 Fe2 O35 95.21(12) . . ?
O53 Fe2 N30 149.75(13) . . ?
O13 Fe2 N30 106.91(14) . . ?
O33 Fe2 N30 78.30(13) . . ?
O35 Fe2 N30 76.68(13) . . ?
O53 Fe2 Cl2 99.59(10) . . ?
O13 Fe2 Cl2 92.07(9) . . ?
O33 Fe2 Cl2 159.97(10) . . ?
O35 Fe2 Cl2 99.62(10) . . ?
N30 Fe2 Cl2 92.04(11) . . ?
O15 Fe3 O35 100.74(13) 3_566 . ?
O15 Fe3 O53 99.94(12) 3_566 . ?
O35 Fe3 O53 74.42(13) . . ?
O15 Fe3 O55 74.50(13) 3_566 . ?
O35 Fe3 O55 167.66(12) . . ?
O53 Fe3 O55 94.97(13) . . ?
O15 Fe3 N50 151.16(14) 3_566 . ?
O35 Fe3 N50 106.52(14) . . ?
O53 Fe3 N50 78.84(13) . . ?
O55 Fe3 N50 76.90(13) . . ?
O15 Fe3 Cl3 97.03(9) 3_566 . ?
O35 Fe3 Cl3 91.07(9) . . ?
O53 Fe3 Cl3 159.41(10) . . ?
O55 Fe3 Cl3 100.74(10) . . ?
N50 Fe3 Cl3 91.78(10) . . ?
C11 N10 C13 112.2(4) . . ?
C11 N10 C20 111.8(4) . . ?
C13 N10 C20 111.2(4) . . ?
C11 N10 Fe1 102.8(3) . . ?
C13 N10 Fe1 107.4(2) . . ?
C20 N10 Fe1 111.1(3) . . ?
N10 C11 C12 110.4(4) . . ?
O13 C12 C11 108.7(4) . . ?
C12 O13 Fe2 134.5(3) . . ?
C12 O13 Fe1 120.3(3) . . ?
Fe2 O13 Fe1 105.20(13) . . ?
N10 C13 C14 112.5(4) . . ?
O15 C14 C13 109.3(4) . . ?
C14 O15 Fe3 129.0(3) . 3_566 ?
C14 O15 Fe1 113.8(2) . . ?
Fe3 O15 Fe1 105.55(14) 3_566 . ?
N10 C20 C21 116.0(4) . . ?
C22 C21 C26 118.4(5) . . ?
C22 C21 C20 120.9(5) . . ?
C26 C21 C20 120.5(4) . . ?
C21 C22 C23 121.9(5) . . ?
C22 C23 C24 118.3(5) . . ?
C25 C24 C23 120.2(5) . . ?
C24 C25 C26 120.3(6) . . ?
C25 C26 C21 120.9(5) . . ?
C31 N30 C33 112.1(4) . . ?
C31 N30 C40 111.6(4) . . ?
C33 N30 C40 110.4(4) . . ?
C31 N30 Fe2 107.6(3) . . ?
C33 N30 Fe2 103.2(3) . . ?
C40 N30 Fe2 111.7(3) . . ?
N30 C31 C32 112.4(4) . . ?
O33 C32 C31 109.5(4) . . ?
C32 O33 Fe1 127.9(3) . . ?
C32 O33 Fe2 113.7(3) . . ?
Fe1 O33 Fe2 106.19(14) . . ?
N30 C33 C34 108.5(4) . . ?
O35 C34 C33 109.2(4) . . ?
C34 O35 Fe3 134.2(3) . . ?
C34 O35 Fe2 120.1(3) . . ?
Fe3 O35 Fe2 105.50(14) . . ?
C41 C40 N30 115.0(5) . . ?
C46 C41 C42 116.2(8) . . ?
C46 C41 C40 121.8(8) . . ?
C42 C41 C40 122.0(6) . . ?
C43 C42 C41 122.8(9) . . ?
C42 C43 C44 115.6(12) . . ?
C45 C44 C43 122.8(10) . . ?
C44 C45 C46 119.4(12) . . ?
C41 C46 C45 123.1(13) . . ?
C51 N50 C53 112.7(4) . . ?
C51 N50 C60 110.8(3) . . ?
C53 N50 C60 111.4(3) . . ?
C51 N50 Fe3 108.5(3) . . ?
C53 N50 Fe3 103.7(3) . . ?
C60 N50 Fe3 109.4(3) . . ?
N50 C51 C52 111.2(3) . . ?
O53 C52 C51 109.9(4) . . ?
N50 C53 C54 109.2(4) . . ?
C52 O53 Fe2 127.6(3) . . ?
C52 O53 Fe3 113.3(3) . . ?
Fe2 O53 Fe3 106.03(15) . . ?
O55 C54 C53 108.2(4) . . ?
C54 O55 Fe1 133.4(3) . 3_566 ?
C54 O55 Fe3 121.3(3) . . ?
Fe1 O55 Fe3 105.23(14) 3_566 . ?
N50 C60 C61 116.0(4) . . ?
C66 C61 C62 118.1(5) . . ?
C66 C61 C60 121.4(5) . . ?
C62 C61 C60 120.2(5) . . ?
C63 C62 C61 120.6(7) . . ?
C62 C63 C64 120.3(7) . . ?
C65 C64 C63 120.3(6) . . ?
C64 C65 C66 120.4(7) . . ?
C61 C66 C65 120.3(7) . . ?
Cl10 C100 Cl12 114.3(6) . . ?
Cl10 C100 Cl11 107.6(4) . . ?
Cl12 C100 Cl11 108.3(6) . . ?
C200 Cl22 Cl20 44.5(9) . . ?
C200 Cl20 Cl22 35.8(6) . . ?
Cl21 C200 Cl22 145(3) . . ?
Cl21 C200 Cl20 110.1(12) . . ?
Cl22 C200 Cl20 99.7(12) . . ?
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 O33 1.977(3) . ?
Fe1 O55 1.981(3) 3_566 ?
Fe1 O15 2.013(3) . ?
Fe1 O13 2.024(3) . ?
Fe1 N10 2.278(4) . ?
Fe1 Cl1 2.3263(16) . ?
Fe2 O53 1.981(3) . ?
Fe2 O13 1.985(3) . ?
Fe2 O33 2.005(3) . ?
Fe2 O35 2.031(3) . ?
Fe2 N30 2.287(4) . ?
Fe2 Cl2 2.3170(13) . ?
Fe3 O15 1.974(3) 3_566 ?
Fe3 O35 1.976(3) . ?
Fe3 O53 2.012(3) . ?
Fe3 O55 2.014(3) . ?
Fe3 N50 2.264(4) . ?
Fe3 Cl3 2.3597(12) . ?
N10 C11 1.478(6) . ?
N10 C13 1.490(6) . ?
N10 C20 1.500(6) . ?
C11 C12 1.517(6) . ?
C12 O13 1.409(5) . ?
C13 C14 1.531(6) . ?
C14 O15 1.420(5) . ?
O15 Fe3 1.974(3) 3_566 ?
C20 C21 1.520(6) . ?
C21 C22 1.376(7) . ?
C21 C26 1.391(7) . ?
C22 C23 1.394(8) . ?
C23 C24 1.405(10) . ?
C24 C25 1.371(9) . ?
C25 C26 1.380(8) . ?
N30 C31 1.480(6) . ?
N30 C33 1.481(6) . ?
N30 C40 1.515(6) . ?
C31 C32 1.528(7) . ?
C32 O33 1.418(5) . ?
C33 C34 1.516(7) . ?
C34 O35 1.409(6) . ?
C40 C41 1.483(9) . ?
C41 C46 1.369(10) . ?
C41 C42 1.414(11) . ?
C42 C43 1.374(12) . ?
C43 C44 1.44(2) . ?
C44 C45 1.30(2) . ?
C45 C46 1.376(17) . ?
N50 C51 1.484(5) . ?
N50 C53 1.492(6) . ?
N50 C60 1.505(6) . ?
C51 C52 1.535(6) . ?
C52 O53 1.421(6) . ?
C53 C54 1.520(6) . ?
C54 O55 1.415(6) . ?
O55 Fe1 1.981(3) 3_566 ?
C60 C61 1.519(6) . ?
C61 C66 1.378(8) . ?
C61 C62 1.398(8) . ?
C62 C63 1.363(8) . ?
C63 C64 1.379(12) . ?
C64 C65 1.338(12) . ?
C65 C66 1.398(8) . ?
Cl12 C100 1.758(10) . ?
Cl11 C100 1.811(10) . ?
Cl10 C100 1.725(12) . ?
Cl22 C200 1.462(14) . ?
Cl22 Cl20 2.464(15) . ?
Cl21 C200 1.35(2) . ?
Cl20 C200 1.75(2) . ?
