#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311268.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_4311268
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            'C62 H128 Cl12 Fe6 N6 O12'
_chemical_formula_weight         1910.20
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.070(10)
_cell_angle_beta                 97.160(10)
_cell_angle_gamma                91.210(10)
_cell_formula_units_Z            1
_cell_length_a                   11.306(2)
_cell_length_b                   13.1280(10)
_cell_length_c                   15.5020(10)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.80
_cell_measurement_theta_min      2.80
_cell_volume                     2139.3(5)
_computing_cell_refinement
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_collection
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_reduction
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile data from ω-scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10530
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.3800
_exptl_absorpt_correction_T_min  0.2878
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 North A C T, Phillips D C, Mathews F S (1968), Acta Cryst. A24, 351-359
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.9632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                7352
_reflns_number_total             9118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_02.cif
_cod_data_source_block           rs9904
_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_cell_volume        2139.3(4)
_cod_database_code               4311268
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 0.64873(3) 0.93770(3) 0.83481(3) 0.02017(10) Uani 1 1 d . . .
Fe2 Fe 0.47450(3) 0.75598(3) 0.85405(3) 0.02092(10) Uani 1 1 d . . .
Fe3 Fe 0.33079(3) 0.81472(3) 1.02779(3) 0.02081(10) Uani 1 1 d . . .
Cl1 Cl 0.80234(6) 0.83587(5) 0.77024(5) 0.02956(15) Uani 1 1 d . . .
Cl2 Cl 0.35776(7) 0.62088(6) 0.73443(5) 0.03249(16) Uani 1 1 d . . .
Cl3 Cl 0.29737(7) 0.71527(6) 1.12133(5) 0.03304(17) Uani 1 1 d . . .
N1 N 0.5992(2) 0.97955(18) 0.70529(16) 0.0246(5) Uani 1 1 d . . .
N2 N 0.6209(2) 0.64045(18) 0.85988(17) 0.0250(5) Uani 1 1 d . . .
N3 N 0.1428(2) 0.75633(19) 0.94759(18) 0.0296(5) Uani 1 1 d . . .
O11 O 0.55389(16) 1.06902(14) 0.88367(13) 0.0219(4) Uani 1 1 d . . .
O12 O 0.50843(17) 0.83221(15) 0.76851(13) 0.0243(4) Uani 1 1 d . . .
O21 O 0.44915(17) 0.71595(15) 0.96589(13) 0.0242(4) Uani 1 1 d . . .
O22 O 0.61527(16) 0.86127(14) 0.92046(13) 0.0212(4) Uani 1 1 d . . .
O31 O 0.23637(16) 0.94498(15) 1.07986(14) 0.0249(4) Uani 1 1 d . . .
O32 O 0.34486(16) 0.84357(15) 0.91028(13) 0.0228(4) Uani 1 1 d . . .
C10 C 0.5123(3) 1.0656(2) 0.7265(2) 0.0282(6) Uani 1 1 d . . .
C11 C 0.4618(3) 1.0774(3) 0.8163(2) 0.0269(6) Uani 1 1 d . . .
C12 C 0.5448(3) 0.8752(2) 0.6361(2) 0.0285(6) Uani 1 1 d . . .
C13 C 0.4554(3) 0.8255(3) 0.6783(2) 0.0294(6) Uani 1 1 d . . .
C14 C 0.7064(3) 1.0173(3) 0.6754(2) 0.0281(6) Uani 1 1 d . . .
C15 C 0.6862(3) 1.0480(3) 0.5881(2) 0.0331(7) Uani 1 1 d . . .
C16 C 0.8053(3) 1.0886(3) 0.5711(2) 0.0368(7) Uani 1 1 d . . .
C17 C 0.7986(3) 1.1201(3) 0.4849(2) 0.0369(7) Uani 1 1 d . . .
C18 C 0.9202(3) 1.1597(4) 0.4710(3) 0.0469(9) Uani 1 1 d . . .
C19 C 0.9159(4) 1.1894(4) 0.3844(3) 0.0587(11) Uani 1 1 d . . .
C20 C 0.5687(3) 0.5689(2) 0.9036(2) 0.0310(6) Uani 1 1 d . . .
C21 C 0.5161(3) 0.6364(2) 0.9886(2) 0.0301(6) Uani 1 1 d . . .
C22 C 0.7280(3) 0.7079(2) 0.9191(2) 0.0273(6) Uani 1 1 d . . .
C23 C 0.6976(3) 0.8224(2) 0.9757(2) 0.0257(6) Uani 1 1 d . . .
C24 C 0.6503(3) 0.5744(2) 0.7660(2) 0.0298(6) Uani 1 1 d . . .
C25 C 0.7524(3) 0.4999(3) 0.7669(3) 0.0392(8) Uani 1 1 d . . .
C26 C 0.7649(4) 0.4211(3) 0.6702(3) 0.0506(10) Uani 1 1 d . . .
C27 C 0.7867(5) 0.4735(4) 0.6006(3) 0.0631(12) Uani 1 1 d . . .
C28 C 0.8972(5) 0.5479(4) 0.6241(4) 0.0714(15) Uani 1 1 d . . .
C29 C 1.0113(5) 0.4918(5) 0.6275(4) 0.0741(14) Uani 1 1 d . . .
C30 C 0.0638(3) 0.8280(3) 1.0091(3) 0.0385(7) Uani 1 1 d . . .
C31 C 0.1131(3) 0.9441(3) 1.0483(3) 0.0349(7) Uani 1 1 d . . .
C32 C 0.1392(3) 0.7755(3) 0.8579(2) 0.0314(6) Uani 1 1 d . . .
C33 C 0.2367(3) 0.8607(2) 0.8622(2) 0.0292(6) Uani 1 1 d . . .
C34 C 0.0949(3) 0.6430(3) 0.9311(3) 0.0367(7) Uani 1 1 d . . .
C35 C 0.1696(3) 0.5521(3) 0.8825(3) 0.0379(7) Uani 1 1 d . . .
C36 C 0.1108(4) 0.4436(3) 0.8756(3) 0.0438(8) Uani 1 1 d . . .
C37 C 0.1646(4) 0.3451(3) 0.8140(3) 0.0501(9) Uani 1 1 d . . .
C38 C 0.0993(7) 0.2390(4) 0.8044(4) 0.0798(17) Uani 1 1 d . . .
C39 C 0.1375(6) 0.1395(4) 0.7332(5) 0.0901(19) Uani 1 1 d . . .
C1 C 0.3505(4) 0.3523(3) 0.5992(3) 0.0478(9) Uani 1 1 d . . .
Cl11 Cl 0.43925(11) 0.38914(9) 0.52821(8) 0.0641(3) Uani 1 1 d . . .
Cl12 Cl 0.23038(11) 0.26156(11) 0.53231(10) 0.0850(4) Uani 1 1 d . . .
Cl13 Cl 0.43738(12) 0.29707(12) 0.67160(12) 0.0847(4) Uani 1 1 d . . .
H10A H 0.449(5) 1.050(4) 0.672(3) 0.080 Uiso 1 1 d . . .
H10B H 0.552(4) 1.137(4) 0.736(3) 0.080 Uiso 1 1 d . . .
H11A H 0.431(4) 1.151(4) 0.839(3) 0.080 Uiso 1 1 d . . .
H11B H 0.401(5) 1.031(4) 0.808(3) 0.080 Uiso 1 1 d . . .
H12A H 0.502(4) 0.886(4) 0.580(3) 0.080 Uiso 1 1 d . . .
H12B H 0.614(5) 0.829(4) 0.621(3) 0.080 Uiso 1 1 d . . .
H13A H 0.378(5) 0.868(4) 0.681(3) 0.080 Uiso 1 1 d . . .
H13B H 0.436(4) 0.757(4) 0.643(3) 0.080 Uiso 1 1 d . . .
H14A H 0.746(4) 1.080(4) 0.724(4) 0.080 Uiso 1 1 d . . .
H14B H 0.759(5) 0.960(4) 0.661(3) 0.080 Uiso 1 1 d . . .
H15A H 0.648(5) 0.987(4) 0.537(3) 0.080 Uiso 1 1 d . . .
H15B H 0.626(5) 1.104(4) 0.596(3) 0.080 Uiso 1 1 d . . .
H16A H 0.839(4) 1.155(4) 0.624(3) 0.080 Uiso 1 1 d . . .
H16B H 0.857(5) 1.037(4) 0.564(3) 0.080 Uiso 1 1 d . . .
H17A H 0.767(5) 1.056(4) 0.433(4) 0.080 Uiso 1 1 d . . .
H17B H 0.747(5) 1.178(4) 0.492(3) 0.080 Uiso 1 1 d . . .
H18A H 0.969(5) 1.095(4) 0.461(3) 0.080 Uiso 1 1 d . . .
H18B H 0.959(4) 1.215(4) 0.529(4) 0.080 Uiso 1 1 d . . .
H19A H 0.889(5) 1.122(4) 0.327(4) 0.080 Uiso 1 1 d . . .
H19B H 0.992(5) 1.206(4) 0.371(3) 0.080 Uiso 1 1 d . . .
H19C H 0.859(5) 1.250(4) 0.385(3) 0.080 Uiso 1 1 d . . .
H20A H 0.510(5) 0.524(4) 0.861(3) 0.080 Uiso 1 1 d . . .
H20B H 0.638(4) 0.526(4) 0.921(3) 0.080 Uiso 1 1 d . . .
H21A H 0.463(5) 0.591(4) 1.008(3) 0.080 Uiso 1 1 d . . .
H21B H 0.578(5) 0.672(4) 1.042(3) 0.080 Uiso 1 1 d . . .
H22A H 0.768(4) 0.670(4) 0.958(3) 0.080 Uiso 1 1 d . . .
H22B H 0.783(5) 0.713(4) 0.880(4) 0.080 Uiso 1 1 d . . .
H23A H 0.668(4) 0.823(4) 1.032(3) 0.080 Uiso 1 1 d . . .
H23B H 0.773(4) 0.871(4) 0.995(3) 0.080 Uiso 1 1 d . . .
H24A H 0.670(4) 0.626(4) 0.735(3) 0.080 Uiso 1 1 d . . .
H24B H 0.579(5) 0.529(4) 0.729(3) 0.080 Uiso 1 1 d . . .
H25A H 0.828(5) 0.540(4) 0.794(3) 0.080 Uiso 1 1 d . . .
H25B H 0.735(5) 0.461(4) 0.801(3) 0.080 Uiso 1 1 d . . .
H26A H 0.827(5) 0.376(4) 0.675(3) 0.080 Uiso 1 1 d . . .
H26B H 0.693(5) 0.377(4) 0.645(3) 0.080 Uiso 1 1 d . . .
H27A H 0.783(4) 0.415(4) 0.535(4) 0.080 Uiso 1 1 d . . .
H27B H 0.713(5) 0.505(4) 0.592(3) 0.080 Uiso 1 1 d . . .
H28A H 0.892(5) 0.604(4) 0.691(4) 0.080 Uiso 1 1 d . . .
H28B H 0.902(5) 0.584(4) 0.577(4) 0.080 Uiso 1 1 d . . .
H29A H 1.011(5) 0.462(4) 0.679(4) 0.080 Uiso 1 1 d . . .
H29B H 1.080(5) 0.546(4) 0.636(3) 0.080 Uiso 1 1 d . . .
H29C H 1.019(5) 0.427(4) 0.571(4) 0.080 Uiso 1 1 d . . .
H30A H 0.064(4) 0.804(4) 1.070(3) 0.080 Uiso 1 1 d . . .
H30B H -0.015(5) 0.818(4) 0.970(3) 0.080 Uiso 1 1 d . . .
H31A H 0.069(4) 0.980(4) 1.105(4) 0.080 Uiso 1 1 d . . .
H31B H 0.097(4) 0.975(4) 0.997(4) 0.080 Uiso 1 1 d . . .
H32A H 0.059(5) 0.798(4) 0.841(3) 0.080 Uiso 1 1 d . . .
H32B H 0.151(4) 0.704(4) 0.810(3) 0.080 Uiso 1 1 d . . .
H33A H 0.255(4) 0.854(4) 0.794(3) 0.080 Uiso 1 1 d . . .
H33B H 0.212(4) 0.938(4) 0.893(3) 0.080 Uiso 1 1 d . . .
H34A H 0.085(4) 0.637(4) 0.992(4) 0.080 Uiso 1 1 d . . .
H34B H 0.015(5) 0.631(4) 0.893(3) 0.080 Uiso 1 1 d . . .
H35A H 0.260(5) 0.565(4) 0.916(3) 0.080 Uiso 1 1 d . . .
H35B H 0.180(4) 0.549(4) 0.819(4) 0.080 Uiso 1 1 d . . .
H36A H 0.111(5) 0.442(4) 0.935(4) 0.080 Uiso 1 1 d . . .
H36B H 0.019(5) 0.440(4) 0.851(3) 0.080 Uiso 1 1 d . . .
H37A H 0.248(5) 0.351(4) 0.840(4) 0.080 Uiso 1 1 d . . .
H37B H 0.161(5) 0.345(4) 0.751(4) 0.080 Uiso 1 1 d . . .
H38A H 0.111(5) 0.233(4) 0.850(4) 0.080 Uiso 1 1 d . . .
H38B H 0.024(5) 0.206(4) 0.757(4) 0.080 Uiso 1 1 d . . .
H39A H 0.082(4) 0.067(4) 0.729(3) 0.080 Uiso 1 1 d . . .
H39B H 0.113(5) 0.158(4) 0.661(4) 0.080 Uiso 1 1 d . . .
H39C H 0.239(5) 0.150(4) 0.760(3) 0.080 Uiso 1 1 d . . .
H1 H 0.316(4) 0.418(4) 0.639(3) 0.080 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
O31 Fe1 O22 99.40(8) 2_677 . ?
O31 Fe1 O12 167.61(8) 2_677 . ?
O22 Fe1 O12 74.36(8) . . ?
O31 Fe1 O11 73.65(8) 2_677 . ?
O22 Fe1 O11 99.17(7) . . ?
O12 Fe1 O11 96.50(8) . . ?
O31 Fe1 N1 106.96(8) 2_677 . ?
O22 Fe1 N1 151.62(8) . . ?
O12 Fe1 N1 77.74(8) . . ?
O11 Fe1 N1 78.79(8) . . ?
O31 Fe1 Cl1 91.68(6) 2_677 . ?
O22 Fe1 Cl1 98.58(6) . . ?
O12 Fe1 Cl1 99.77(6) . . ?
O11 Fe1 Cl1 158.57(6) . . ?
N1 Fe1 Cl1 91.11(6) . . ?
O12 Fe2 O32 98.86(8) . . ?
O12 Fe2 O22 74.34(8) . . ?
O32 Fe2 O22 99.35(8) . . ?
O12 Fe2 O21 165.53(8) . . ?
O32 Fe2 O21 73.54(7) . . ?
O22 Fe2 O21 94.45(8) . . ?
O12 Fe2 N2 109.06(8) . . ?
O32 Fe2 N2 150.09(8) . . ?
O22 Fe2 N2 78.72(8) . . ?
O21 Fe2 N2 76.84(8) . . ?
O12 Fe2 Cl2 91.00(6) . . ?
O32 Fe2 Cl2 98.49(6) . . ?
O22 Fe2 Cl2 158.43(6) . . ?
O21 Fe2 Cl2 102.18(6) . . ?
N2 Fe2 Cl2 91.68(7) . . ?
O21 Fe3 O11 97.56(8) . 2_677 ?
O21 Fe3 O32 73.95(7) . . ?
O11 Fe3 O32 99.90(8) 2_677 . ?
O21 Fe3 O31 163.86(8) . . ?
O11 Fe3 O31 73.50(8) 2_677 . ?
O32 Fe3 O31 94.03(8) . . ?
O21 Fe3 N3 109.85(9) . . ?
O11 Fe3 N3 150.81(8) 2_677 . ?
O32 Fe3 N3 78.98(8) . . ?
O31 Fe3 N3 77.47(8) . . ?
O21 Fe3 Cl3 93.11(6) . . ?
O11 Fe3 Cl3 99.54(6) 2_677 . ?
O32 Fe3 Cl3 157.88(6) . . ?
O31 Fe3 Cl3 101.53(6) . . ?
N3 Fe3 Cl3 89.08(7) . . ?
C12 N1 C14 111.2(2) . . ?
C12 N1 C10 112.5(2) . . ?
C14 N1 C10 110.8(2) . . ?
C12 N1 Fe1 103.17(16) . . ?
C14 N1 Fe1 111.21(17) . . ?
C10 N1 Fe1 107.74(16) . . ?
C20 N2 C22 112.2(2) . . ?
C20 N2 C24 110.4(2) . . ?
C22 N2 C24 110.7(2) . . ?
C20 N2 Fe2 103.18(16) . . ?
C22 N2 Fe2 107.11(16) . . ?
C24 N2 Fe2 113.07(18) . . ?
C30 N3 C32 111.9(3) . . ?
C30 N3 C34 104.8(2) . . ?
C32 N3 C34 110.4(2) . . ?
C30 N3 Fe3 103.29(19) . . ?
C32 N3 Fe3 106.99(17) . . ?
C34 N3 Fe3 119.3(2) . . ?
C11 O11 Fe3 128.53(17) . 2_677 ?
C11 O11 Fe1 112.70(16) . . ?
Fe3 O11 Fe1 106.08(8) 2_677 . ?
C13 O12 Fe2 133.92(17) . . ?
C13 O12 Fe1 120.34(16) . . ?
Fe2 O12 Fe1 105.74(9) . . ?
C21 O21 Fe3 133.23(17) . . ?
C21 O21 Fe2 120.99(16) . . ?
Fe3 O21 Fe2 105.64(8) . . ?
C23 O22 Fe1 128.18(17) . . ?
C23 O22 Fe2 113.63(16) . . ?
Fe1 O22 Fe2 105.56(9) . . ?
C31 O31 Fe1 131.58(18) . 2_677 ?
C31 O31 Fe3 121.44(18) . . ?
Fe1 O31 Fe3 106.73(9) 2_677 . ?
C33 O32 Fe2 126.31(18) . . ?
C33 O32 Fe3 115.71(17) . . ?
Fe2 O32 Fe3 106.37(8) . . ?
N1 C10 C11 111.8(2) . . ?
O11 C11 C10 109.7(2) . . ?
N1 C12 C13 109.7(2) . . ?
O12 C13 C12 108.4(2) . . ?
N1 C14 C15 116.9(3) . . ?
C16 C15 C14 109.0(3) . . ?
C17 C16 C15 114.5(3) . . ?
C16 C17 C18 112.4(3) . . ?
C19 C18 C17 113.2(3) . . ?
N2 C20 C21 110.2(2) . . ?
O21 C21 C20 108.2(2) . . ?
N2 C22 C23 112.1(2) . . ?
O22 C23 C22 109.6(2) . . ?
N2 C24 C25 114.9(3) . . ?
C26 C25 C24 112.7(3) . . ?
C27 C26 C25 115.2(3) . . ?
C28 C27 C26 116.3(4) . . ?
C27 C28 C29 113.9(4) . . ?
N3 C30 C31 112.0(3) . . ?
O31 C31 C30 107.8(3) . . ?
N3 C32 C33 112.0(2) . . ?
O32 C33 C32 109.7(2) . . ?
N3 C34 C35 116.5(3) . . ?
C34 C35 C36 109.4(3) . . ?
C37 C36 C35 114.5(3) . . ?
C36 C37 C38 112.9(4) . . ?
C39 C38 C37 115.1(5) . . ?
Cl13 C1 Cl12 111.3(2) . . ?
Cl13 C1 Cl11 110.2(2) . . ?
Cl12 C1 Cl11 110.8(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 O31 1.974(2) 2_677 ?
Fe1 O22 1.9840(18) . ?
Fe1 O12 2.004(2) . ?
Fe1 O11 2.0198(18) . ?
Fe1 N1 2.266(2) . ?
Fe1 Cl1 2.3276(8) . ?
Fe2 O12 1.9820(18) . ?
Fe2 O32 1.9829(19) . ?
Fe2 O22 2.0063(19) . ?
Fe2 O21 2.0267(19) . ?
Fe2 N2 2.283(2) . ?
Fe2 Cl2 2.3151(9) . ?
Fe3 O21 1.9830(19) . ?
Fe3 O11 1.9863(19) 2_677 ?
Fe3 O32 2.0077(19) . ?
Fe3 O31 2.0149(18) . ?
Fe3 N3 2.295(3) . ?
Fe3 Cl3 2.3161(8) . ?
N1 C12 1.482(4) . ?
N1 C14 1.484(3) . ?
N1 C10 1.489(4) . ?
N2 C20 1.484(3) . ?
N2 C22 1.487(4) . ?
N2 C24 1.499(4) . ?
N3 C30 1.491(4) . ?
N3 C32 1.492(4) . ?
N3 C34 1.498(4) . ?
O11 C11 1.414(3) . ?
O11 Fe3 1.9863(19) 2_677 ?
O12 C13 1.424(3) . ?
O21 C21 1.417(3) . ?
O22 C23 1.408(3) . ?
O31 C31 1.417(3) . ?
O31 Fe1 1.9743(19) 2_677 ?
O32 C33 1.415(3) . ?
C10 C11 1.530(4) . ?
C12 C13 1.518(4) . ?
C14 C15 1.531(4) . ?
C15 C16 1.524(4) . ?
C16 C17 1.522(4) . ?
C17 C18 1.525(5) . ?
C18 C19 1.516(5) . ?
C20 C21 1.514(4) . ?
C22 C23 1.529(4) . ?
C24 C25 1.530(4) . ?
C25 C26 1.527(5) . ?
C26 C27 1.505(6) . ?
C27 C28 1.496(7) . ?
C28 C29 1.504(8) . ?
C30 C31 1.500(4) . ?
C32 C33 1.532(4) . ?
C34 C35 1.513(5) . ?
C35 C36 1.522(4) . ?
C36 C37 1.511(5) . ?
C37 C38 1.515(6) . ?
C38 C39 1.505(8) . ?
C1 Cl13 1.750(4) . ?
C1 Cl12 1.753(4) . ?
C1 Cl11 1.753(4) . ?
