#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:40:41 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042046.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_7042046
loop_
_publ_author_name
'Kitos, Alexandros A.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
'Perlepes, Spyros P.'
'Escuer, Albert'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Binding of ligands containing carbonyl and phenol groups to iron(iii):
 new Fe6, Fe10 and Fe12 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3240
_journal_page_last               3251
_journal_paper_doi               10.1039/c6dt04830g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C81 H108 Fe12 O38, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C81 H112 Cl2 Fe12 O48'
_chemical_formula_weight         2594.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2016-12-07 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                60.820(5)
_cell_angle_beta                 71.422(4)
_cell_angle_gamma                72.941(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5327(5)
_cell_length_b                   17.2702(9)
_cell_length_c                   17.4391(9)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8620
_cell_measurement_theta_min      3.5000
_cell_volume                     2834.3(3)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002); DIAMOND (Brandenburg, 2014); 
X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24309
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1082P)²+8.3726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7495
_reflns_number_total             11121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04830g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042046--7042050.cif.'
_cod_database_code               7042046
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.68104(9) 0.63531(6) 0.56348(5) 0.0322(2) Uani 1 1 d . . .
Fe2 Fe 0.67224(8) 0.72588(6) 0.35426(5) 0.0303(2) Uani 1 1 d . . .
Fe3 Fe 0.44628(9) 0.57067(6) 0.70579(5) 0.0332(2) Uani 1 1 d . . .
Fe4 Fe 0.44333(8) 0.65690(5) 0.50485(5) 0.0275(2) Uani 1 1 d . . .
Fe5 Fe 0.41680(8) 0.76115(5) 0.30685(5) 0.0295(2) Uani 1 1 d . . .
Fe6 Fe 0.51198(8) 0.44851(5) 0.60760(5) 0.0265(2) Uani 1 1 d . . .
C1A C 0.3092(7) 0.5399(5) 0.8901(4) 0.0436(16) Uani 1 1 d . . .
C1B C 0.8803(6) 0.5731(5) 0.6612(4) 0.0377(14) Uani 1 1 d . . .
C1C C 0.8791(6) 0.7561(4) 0.1949(4) 0.0357(14) Uani 1 1 d . . .
C1D C 0.2790(6) 0.9210(4) 0.1776(4) 0.0352(14) Uani 1 1 d . . .
C2A C 0.4018(7) 0.4711(5) 0.9346(4) 0.0452(17) Uani 1 1 d . . .
C2B C 0.9019(7) 0.6593(5) 0.6363(4) 0.0428(16) Uani 1 1 d . . .
C2C C 0.9214(6) 0.8210(5) 0.2021(4) 0.0387(15) Uani 1 1 d . . .
C2D C 0.3497(6) 0.9107(4) 0.0999(4) 0.0386(15) Uani 1 1 d . . .
C3A C 0.3712(8) 0.4217(6) 1.0301(5) 0.064(2) Uani 1 1 d . . .
H3A H 0.4303 0.3769 1.0605 0.076 Uiso 1 1 calc R U .
C3B C 0.9830(7) 0.6679(5) 0.6777(4) 0.0469(17) Uani 1 1 d . . .
H3B H 0.9946 0.7248 0.6637 0.056 Uiso 1 1 calc R U .
C3C C 1.0251(7) 0.8600(6) 0.1360(5) 0.0549(19) Uani 1 1 d . . .
H3C H 1.0525 0.9035 0.1395 0.066 Uiso 1 1 calc R U .
C3D C 0.3170(8) 0.9755(5) 0.0162(5) 0.055(2) Uani 1 1 d . . .
H3D H 0.3601 0.9682 -0.0355 0.065 Uiso 1 1 calc R U .
C4A C 0.2534(9) 0.4406(8) 1.0772(5) 0.084(3) Uani 1 1 d . . .
H4A H 0.2337 0.4073 1.1392 0.101 Uiso 1 1 calc R U .
C4B C 1.0441(7) 0.5934(5) 0.7377(5) 0.0488(18) Uani 1 1 d . . .
H4B H 1.0990 0.5993 0.7629 0.059 Uiso 1 1 calc R U .
C4C C 1.0846(7) 0.8354(6) 0.0682(5) 0.059(2) Uani 1 1 d . . .
H4C H 1.1531 0.8606 0.0269 0.070 Uiso 1 1 calc R U .
C4D C 0.2264(9) 1.0463(5) 0.0095(5) 0.063(2) Uani 1 1 d . . .
H4D H 0.2055 1.0858 -0.0458 0.075 Uiso 1 1 calc R U .
C5A C 0.1634(9) 0.5089(8) 1.0333(5) 0.085(3) Uani 1 1 d . . .
H5A H 0.0844 0.5204 1.0658 0.102 Uiso 1 1 calc R U .
C5B C 1.0232(7) 0.5089(5) 0.7606(5) 0.0485(17) Uani 1 1 d . . .
H5B H 1.0643 0.4585 0.8019 0.058 Uiso 1 1 calc R U .
C5C C 1.0419(7) 0.7724(5) 0.0613(5) 0.0490(17) Uani 1 1 d . . .
H5C H 1.0816 0.7560 0.0146 0.059 Uiso 1 1 calc R U .
C5D C 0.1627(8) 1.0611(5) 0.0857(5) 0.057(2) Uani 1 1 d . . .
H5D H 0.1035 1.1124 0.0802 0.068 Uiso 1 1 calc R U .
C6A C 0.1926(8) 0.5585(6) 0.9422(5) 0.063(2) Uani 1 1 d . . .
H6A H 0.1339 0.6058 0.9139 0.075 Uiso 1 1 calc R U .
C6B C 0.9444(6) 0.4973(5) 0.7245(4) 0.0406(15) Uani 1 1 d . . .
H6B H 0.9325 0.4397 0.7413 0.049 Uiso 1 1 calc R U .
C6C C 0.9426(6) 0.7342(5) 0.1220(4) 0.0423(15) Uani 1 1 d . . .
H6C H 0.9156 0.6924 0.1154 0.051 Uiso 1 1 calc R U .
C6D C 0.1882(6) 0.9993(4) 0.1685(5) 0.0426(16) Uani 1 1 d . . .
H6D H 0.1455 1.0090 0.2191 0.051 Uiso 1 1 calc R U .
C7A C 0.5234(7) 0.4477(4) 0.8861(4) 0.0402(15) Uani 1 1 d . . .
C7B C 0.8411(8) 0.7396(5) 0.5721(5) 0.0529(19) Uani 1 1 d . . .
C7C C 0.8580(7) 0.8531(5) 0.2714(4) 0.0448(16) Uani 1 1 d . . .
C7D C 0.4524(7) 0.8376(4) 0.1034(4) 0.0389(15) Uani 1 1 d . . .
C8A C 0.6231(8) 0.3831(6) 0.9341(5) 0.061(2) Uani 1 1 d . . .
H8A1 H 0.5988 0.3248 0.9697 0.091 Uiso 1 1 calc R U .
H8A2 H 0.6363 0.4035 0.9725 0.091 Uiso 1 1 calc R U .
H8A3 H 0.6985 0.3793 0.8911 0.091 Uiso 1 1 calc R U .
C8B C 0.8702(11) 0.8306(6) 0.5432(7) 0.085(3) Uani 1 1 d . . .
H8B1 H 0.8213 0.8759 0.5007 0.128 Uiso 1 1 calc R U .
H8B2 H 0.9567 0.8315 0.5158 0.128 Uiso 1 1 calc R U .
H8B3 H 0.8512 0.8424 0.5947 0.128 Uiso 1 1 calc R U .
C8C C 0.9049(9) 0.9217(7) 0.2778(6) 0.076(3) Uani 1 1 d . . .
H8C1 H 0.8557 0.9312 0.3294 0.115 Uiso 1 1 calc R U .
H8C2 H 0.8990 0.9773 0.2245 0.115 Uiso 1 1 calc R U .
H8C3 H 0.9898 0.9005 0.2836 0.115 Uiso 1 1 calc R U .
C8D C 0.5300(8) 0.8304(5) 0.0195(4) 0.0528(19) Uani 1 1 d . . .
H8D1 H 0.5859 0.7740 0.0349 0.079 Uiso 1 1 calc R U .
H8D2 H 0.5767 0.8789 -0.0152 0.079 Uiso 1 1 calc R U .
H8D3 H 0.4772 0.8335 -0.0152 0.079 Uiso 1 1 calc R U .
C9 C 0.5726(8) 0.6872(5) 0.7231(5) 0.0512(19) Uani 1 1 d . . .
H9A H 0.4998 0.6818 0.7704 0.077 Uiso 1 1 calc R U .
H9B H 0.5820 0.7493 0.6887 0.077 Uiso 1 1 calc R U .
H9C H 0.6442 0.6530 0.7487 0.077 Uiso 1 1 calc R U .
C10 C 0.9065(6) 0.6184(5) 0.4234(5) 0.0465(17) Uani 1 1 d . . .
H10A H 0.9322 0.5957 0.3790 0.070 Uiso 1 1 calc R U .
H10B H 0.9362 0.5740 0.4766 0.070 Uiso 1 1 calc R U .
H10C H 0.9402 0.6722 0.4002 0.070 Uiso 1 1 calc R U .
C11 C 0.5233(7) 0.8223(5) 0.4758(5) 0.0507(18) Uani 1 1 d . . .
H11A H 0.4617 0.8558 0.4398 0.076 Uiso 1 1 calc R U .
H11B H 0.5916 0.8543 0.4518 0.076 Uiso 1 1 calc R U .
H11C H 0.4874 0.8146 0.5364 0.076 Uiso 1 1 calc R U .
C12 C 0.5633(8) 0.9125(4) 0.2265(5) 0.055(2) Uani 1 1 d . . .
H12A H 0.6310 0.9101 0.1780 0.083 Uiso 1 1 calc R U .
H12B H 0.5816 0.9427 0.2541 0.083 Uiso 1 1 calc R U .
H12C H 0.4891 0.9446 0.2038 0.083 Uiso 1 1 calc R U .
C13 C 0.2013(11) 0.7777(9) 0.4535(7) 0.110(4) Uani 1 1 d . . .
H13A H 0.1579 0.7627 0.4250 0.164 Uiso 1 1 calc R U .
H13B H 0.1847 0.8415 0.4340 0.164 Uiso 1 1 calc R U .
H13C H 0.1736 0.7480 0.5175 0.164 Uiso 1 1 calc R U .
C14 C 0.2583(6) 0.5441(4) 0.5478(4) 0.0401(15) Uani 1 1 d . . .
H14A H 0.2231 0.5649 0.5937 0.060 Uiso 1 1 calc R U .
H14B H 0.2442 0.4837 0.5711 0.060 Uiso 1 1 calc R U .
H14C H 0.2199 0.5826 0.4972 0.060 Uiso 1 1 calc R U .
C16 C 0.3338(6) 0.4048(5) 0.7917(4) 0.0427(16) Uani 1 1 d . . .
H16A H 0.3021 0.3686 0.7778 0.064 Uiso 1 1 calc R U .
H16B H 0.2661 0.4374 0.8191 0.064 Uiso 1 1 calc R U .
H16C H 0.3886 0.3668 0.8323 0.064 Uiso 1 1 calc R U .
C17 C 0.7325(6) 0.3484(4) 0.7049(5) 0.0416(16) Uani 1 1 d . . .
H17A H 0.7429 0.4089 0.6850 0.062 Uiso 1 1 calc R U .
H17B H 0.8085 0.3160 0.6840 0.062 Uiso 1 1 calc R U .
H17C H 0.7114 0.3194 0.7693 0.062 Uiso 1 1 calc R U .
O1A O 0.3267(4) 0.5885(3) 0.8029(3) 0.0411(11) Uani 1 1 d . . .
O1B O 0.8079(4) 0.5565(3) 0.6272(3) 0.0409(11) Uani 1 1 d . . .
O1C O 0.7870(4) 0.7148(3) 0.2519(3) 0.0371(10) Uani 1 1 d . . .
O1D O 0.2923(4) 0.8630(3) 0.2594(3) 0.0393(10) Uani 1 1 d . . .
O2A O 0.5510(4) 0.4807(3) 0.8021(3) 0.0387(10) Uani 1 1 d . . .
O2B O 0.7621(5) 0.7392(3) 0.5381(3) 0.0461(12) Uani 1 1 d . . .
O2C O 0.7660(4) 0.8241(3) 0.3285(3) 0.0370(10) Uani 1 1 d . . .
O2D O 0.4847(4) 0.7794(3) 0.1748(3) 0.0387(10) Uani 1 1 d . . .
O3 O 0.5620(4) 0.5592(2) 0.5872(2) 0.0279(8) Uani 1 1 d . . .
O4 O 0.5449(4) 0.6545(2) 0.3834(2) 0.0267(8) Uani 1 1 d . . .
O5 O 0.5603(4) 0.6542(3) 0.6665(3) 0.0385(10) Uani 1 1 d . . .
O6 O 0.7735(4) 0.6384(3) 0.4448(3) 0.0333(9) Uani 1 1 d . . .
O7 O 0.5670(4) 0.7350(2) 0.4751(2) 0.0302(9) Uani 1 1 d . . .
O8 O 0.5458(4) 0.8242(3) 0.2909(3) 0.0344(10) Uani 1 1 d . . .
O9 O 0.3303(4) 0.7492(3) 0.4300(2) 0.0304(9) Uani 1 1 d . . .
O10 O 0.3924(4) 0.5455(3) 0.5196(2) 0.0282(8) Uani 1 1 d . . .
O12 O 0.3997(4) 0.4664(3) 0.7114(2) 0.0320(9) Uani 1 1 d . . .
O13 O 0.6359(4) 0.3497(3) 0.6697(3) 0.0320(9) Uani 1 1 d . . .
C15 C 0.2737(13) 0.7412(8) 0.6309(8) 0.033(3) Uani 0.5 1 d . . P
H15A H 0.2051 0.7244 0.6810 0.050 Uiso 0.5 1 calc R U P
H15B H 0.2432 0.7856 0.5780 0.050 Uiso 0.5 1 calc R U P
H15C H 0.3272 0.7655 0.6429 0.050 Uiso 0.5 1 calc R U P
O11 O 0.3438(4) 0.6611(3) 0.6166(3) 0.0334(9) Uani 1 1 d D . .
H11 H 0.299(14) 0.704(7) 0.629(11) 0.050 Uiso 0.5 1 d D U P
Cl Cl 0.3468(4) 0.8483(2) 0.82796(19) 0.1124(12) Uani 1 1 d . . .
O14 O 0.4681(11) 0.7974(7) 0.8567(6) 0.149(4) Uani 1 1 d . . .
O15 O 0.3782(11) 0.8974(6) 0.7339(5) 0.150(4) Uani 1 1 d . . .
O16 O 0.2959(11) 0.9091(7) 0.8683(6) 0.145(4) Uani 1 1 d . . .
O17 O 0.2712(13) 0.7897(9) 0.8509(9) 0.192(6) Uani 1 1 d . . .
O18W O -0.025(2) 1.0559(13) 0.3758(14) 0.150(7) Uani 0.5 1 d . U P
O19W O 0.684(2) 0.8648(16) 0.7542(16) 0.160(8) Uani 0.5 1 d . U 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'
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
O1B Fe1 O6 96.09(19) . .
O1B Fe1 O3 106.22(17) . .
O6 Fe1 O3 96.41(16) . .
O1B Fe1 O5 96.93(19) . .
O6 Fe1 O5 166.86(17) . .
O3 Fe1 O5 81.62(16) . .
O1B Fe1 O2B 86.74(18) . .
O6 Fe1 O2B 90.07(18) . .
O3 Fe1 O2B 164.72(19) . .
O5 Fe1 O2B 88.92(18) . .
O1B Fe1 O7 169.53(18) . .
O6 Fe1 O7 76.71(16) . .
O3 Fe1 O7 82.39(15) . .
O5 Fe1 O7 90.14(17) . .
O2B Fe1 O7 85.68(16) . .
O1C Fe2 O4 104.31(17) . .
O1C Fe2 O6 97.08(18) . .
O4 Fe2 O6 100.19(16) . .
O1C Fe2 O8 98.30(18) . .
O4 Fe2 O8 80.54(16) . .
O6 Fe2 O8 163.91(17) . .
O1C Fe2 O2C 86.12(17) . .
O4 Fe2 O2C 165.31(18) . .
O6 Fe2 O2C 88.54(17) . .
O8 Fe2 O2C 87.82(17) . .
O1C Fe2 O7 171.95(17) . .
O4 Fe2 O7 81.52(15) . .
O6 Fe2 O7 76.22(16) . .
O8 Fe2 O7 88.06(16) . .
O2C Fe2 O7 89.22(16) . .
O1A Fe3 O5 103.84(19) . .
O1A Fe3 O12 101.83(18) . .
O5 Fe3 O12 153.28(19) . .
O1A Fe3 O11 92.42(18) . .
O5 Fe3 O11 92.08(18) . .
O12 Fe3 O11 94.12(17) . .
O1A Fe3 O2A 85.37(18) . .
O5 Fe3 O2A 86.53(18) . .
O12 Fe3 O2A 88.29(17) . .
O11 Fe3 O2A 177.02(16) . .
O1A Fe3 O3 172.64(17) . .
O5 Fe3 O3 78.63(16) . .
O12 Fe3 O3 76.82(15) . .
O11 Fe3 O3 80.51(16) . .
O2A Fe3 O3 101.76(16) . .
O9 Fe4 O11 95.48(17) . .
O9 Fe4 O7 97.59(16) . .
O11 Fe4 O7 99.27(17) . .
O9 Fe4 O10 98.87(16) . .
O11 Fe4 O10 98.76(17) . .
O7 Fe4 O10 154.21(17) . .
O9 Fe4 O3 178.67(15) . .
O11 Fe4 O3 83.24(16) . .
O7 Fe4 O3 82.27(15) . .
O10 Fe4 O3 81.71(15) . .
O9 Fe4 O4 82.77(15) . .
O11 Fe4 O4 178.17(17) . .
O7 Fe4 O4 81.51(15) . .
O10 Fe4 O4 81.03(15) . .
O3 Fe4 O4 98.51(15) . .
O1D Fe5 O8 99.52(18) . .
O1D Fe5 O13 108.97(18) . 2_666
O8 Fe5 O13 150.50(18) . 2_666
O1D Fe5 O9 88.94(17) . .
O8 Fe5 O9 96.47(17) . .
O13 Fe5 O9 91.66(17) 2_666 .
O1D Fe5 O2D 84.93(18) . .
O8 Fe5 O2D 88.44(17) . .
O13 Fe5 O2D 86.63(17) 2_666 .
O9 Fe5 O2D 172.72(17) . .
O1D Fe5 O4 167.85(17) . .
O8 Fe5 O4 77.02(15) . .
O13 Fe5 O4 76.57(15) 2_666 .
O9 Fe5 O4 79.98(15) . .
O2D Fe5 O4 106.45(16) . .
O12 Fe6 O13 98.99(17) . .
O12 Fe6 O3 80.58(16) . .
O13 Fe6 O3 104.28(16) . .
O12 Fe6 O4 101.65(16) . 2_666
O13 Fe6 O4 80.80(16) . 2_666
O3 Fe6 O4 174.15(14) . 2_666
O12 Fe6 O10 167.59(16) . 2_666
O13 Fe6 O10 93.33(16) . 2_666
O3 Fe6 O10 94.94(15) . 2_666
O4 Fe6 O10 81.77(15) 2_666 2_666
O12 Fe6 O10 92.06(16) . .
O13 Fe6 O10 168.14(15) . .
O3 Fe6 O10 81.65(15) . .
O4 Fe6 O10 92.83(15) 2_666 .
O10 Fe6 O10 75.78(17) 2_666 .
O1A C1A C6A 117.5(6) . .
O1A C1A C2A 123.7(6) . .
C6A C1A C2A 118.8(6) . .
O1B C1B C2B 124.8(6) . .
O1B C1B C6B 116.8(6) . .
C2B C1B C6B 118.4(6) . .
O1C C1C C2C 124.1(6) . .
O1C C1C C6C 118.5(6) . .
C2C C1C C6C 117.4(6) . .
O1D C1D C2D 124.2(6) . .
O1D C1D C6D 116.7(6) . .
C2D C1D C6D 119.1(6) . .
C1A C2A C3A 118.6(7) . .
C1A C2A C7A 122.3(6) . .
C3A C2A C7A 119.1(7) . .
C1B C2B C3B 119.2(6) . .
C1B C2B C7B 121.8(6) . .
C3B C2B C7B 118.9(6) . .
C1C C2C C3C 118.4(6) . .
C1C C2C C7C 122.2(6) . .
C3C C2C C7C 119.3(6) . .
C1D C2D C3D 117.6(6) . .
C1D C2D C7D 122.0(5) . .
C3D C2D C7D 120.4(6) . .
C4A C3A C2A 119.9(8) . .
C4A C3A H3A 120.0 . .
C2A C3A H3A 120.0 . .
C4B C3B C2B 120.8(7) . .
C4B C3B H3B 119.6 . .
C2B C3B H3B 119.6 . .
C4C C3C C2C 122.0(7) . .
C4C C3C H3C 119.0 . .
C2C C3C H3C 119.0 . .
C4D C3D C2D 122.3(7) . .
C4D C3D H3D 118.8 . .
C2D C3D H3D 118.8 . .
C3A C4A C5A 121.2(8) . .
C3A C4A H4A 119.4 . .
C5A C4A H4A 119.4 . .
C3B C4B C5B 119.3(6) . .
C3B C4B H4B 120.4 . .
C5B C4B H4B 120.4 . .
C3C C4C C5C 119.2(7) . .
C3C C4C H4C 120.4 . .
C5C C4C H4C 120.4 . .
C3D C4D C5D 120.2(7) . .
C3D C4D H4D 119.9 . .
C5D C4D H4D 119.9 . .
C6A C5A C4A 119.4(8) . .
C6A C5A H5A 120.3 . .
C4A C5A H5A 120.3 . .
C6B C5B C4B 122.1(7) . .
C6B C5B H5B 118.9 . .
C4B C5B H5B 118.9 . .
C6C C5C C4C 120.9(7) . .
C6C C5C H5C 119.5 . .
C4C C5C H5C 119.5 . .
C6D C5D C4D 119.7(7) . .
C6D C5D H5D 120.1 . .
C4D C5D H5D 120.1 . .
C5A C6A C1A 121.9(8) . .
C5A C6A H6A 119.1 . .
C1A C6A H6A 119.1 . .
C5B C6B C1B 120.2(7) . .
C5B C6B H6B 119.9 . .
C1B C6B H6B 119.9 . .
C5C C6C C1C 122.0(7) . .
C5C C6C H6C 119.0 . .
C1C C6C H6C 119.0 . .
C5D C6D C1D 120.6(7) . .
C5D C6D H6D 119.7 . .
C1D C6D H6D 119.7 . .
O2A C7A C2A 122.2(6) . .
O2A C7A C8A 116.5(6) . .
C2A C7A C8A 121.3(6) . .
O2B C7B C2B 123.4(6) . .
O2B C7B C8B 115.7(7) . .
C2B C7B C8B 120.9(6) . .
O2C C7C C2C 122.3(6) . .
O2C C7C C8C 116.5(6) . .
C2C C7C C8C 121.2(6) . .
O2D C7D C2D 122.8(6) . .
O2D C7D C8D 116.1(6) . .
C2D C7D C8D 121.1(6) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C7C C8C H8C1 109.5 . .
C7C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C7C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C7D C8D H8D1 109.5 . .
C7D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C7D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O6 C10 H10A 109.5 . .
O6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7 C11 H11A 109.5 . .
O7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O8 C12 H12A 109.5 . .
O8 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O9 C13 H13A 109.5 . .
O9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O10 C14 H14A 109.5 . .
O10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O12 C16 H16A 109.5 . .
O12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O13 C17 H17A 109.5 . .
O13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C1A O1A Fe3 132.1(4) . .
C1B O1B Fe1 129.9(4) . .
C1C O1C Fe2 133.1(4) . .
C1D O1D Fe5 133.2(4) . .
C7A O2A Fe3 131.3(5) . .
C7B O2B Fe1 130.3(5) . .
C7C O2C Fe2 132.1(4) . .
C7D O2D Fe5 132.1(4) . .
Fe1 O3 Fe6 155.4(2) . .
Fe1 O3 Fe4 98.69(16) . .
Fe6 O3 Fe4 100.07(17) . .
Fe1 O3 Fe3 96.72(15) . .
Fe6 O3 Fe3 97.85(16) . .
Fe4 O3 Fe3 93.59(16) . .
Fe2 O4 Fe6 153.5(2) . 2_666
Fe2 O4 Fe4 99.91(15) . .
Fe6 O4 Fe4 99.75(16) 2_666 .
Fe2 O4 Fe5 98.22(15) . .
Fe6 O4 Fe5 98.00(16) 2_666 .
Fe4 O4 Fe5 93.78(16) . .
C9 O5 Fe3 122.6(4) . .
C9 O5 Fe1 130.7(4) . .
Fe3 O5 Fe1 102.43(18) . .
C10 O6 Fe1 121.9(4) . .
C10 O6 Fe2 123.3(4) . .
Fe1 O6 Fe2 108.1(2) . .
C11 O7 Fe4 119.8(4) . .
C11 O7 Fe1 119.9(4) . .
Fe4 O7 Fe1 96.56(16) . .
C11 O7 Fe2 119.6(4) . .
Fe4 O7 Fe2 96.97(15) . .
Fe1 O7 Fe2 98.86(17) . .
C12 O8 Fe5 126.5(4) . .
C12 O8 Fe2 126.8(4) . .
Fe5 O8 Fe2 103.99(18) . .
C13 O9 Fe4 129.7(5) . .
C13 O9 Fe5 123.0(5) . .
Fe4 O9 Fe5 103.38(19) . .
C14 O10 Fe4 115.1(3) . .
C14 O10 Fe6 119.8(3) . 2_666
Fe4 O10 Fe6 97.23(16) . 2_666
C14 O10 Fe6 119.5(3) . .
Fe4 O10 Fe6 96.51(16) . .
Fe6 O10 Fe6 104.22(17) 2_666 .
C16 O12 Fe6 129.6(4) . .
C16 O12 Fe3 122.1(3) . .
Fe6 O12 Fe3 104.54(19) . .
C17 O13 Fe6 131.8(4) . .
C17 O13 Fe5 123.3(4) . 2_666
Fe6 O13 Fe5 104.32(18) . 2_666
O11 C15 H15A 109.5 . .
O11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
H15A C15 H11 102.3 . .
H15B C15 H11 113.3 . .
H15C C15 H11 112.5 . .
C15 O11 Fe4 127.8(5) . .
C15 O11 Fe3 116.8(5) . .
Fe4 O11 Fe3 102.6(2) . .
Fe4 O11 H11 133(10) . .
Fe3 O11 H11 115(10) . .
O17 Cl O15 110.7(8) . .
O17 Cl O16 113.6(8) . .
O15 Cl O16 109.5(6) . .
O17 Cl O14 110.0(8) . .
O15 Cl O14 105.5(7) . .
O16 Cl O14 107.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1B 1.903(4) .
Fe1 O6 1.985(4) .
Fe1 O3 1.987(4) .
Fe1 O5 1.996(4) .
Fe1 O2B 2.058(4) .
Fe1 O7 2.108(4) .
Fe2 O1C 1.912(4) .
Fe2 O4 1.977(4) .
Fe2 O6 1.989(4) .
Fe2 O8 1.994(4) .
Fe2 O2C 2.066(4) .
Fe2 O7 2.127(4) .
Fe3 O1A 1.906(4) .
Fe3 O5 1.963(4) .
Fe3 O12 1.974(4) .
Fe3 O11 1.994(4) .
Fe3 O2A 2.083(4) .
Fe3 O3 2.141(4) .
Fe4 O9 1.944(4) .
Fe4 O11 1.945(4) .
Fe4 O7 2.024(4) .
Fe4 O10 2.048(4) .
Fe4 O3 2.078(4) .
Fe4 O4 2.083(4) .
Fe5 O1D 1.922(4) .
Fe5 O8 1.967(4) .
Fe5 O13 1.991(4) 2_666
Fe5 O9 1.993(4) .
Fe5 O2D 2.075(4) .
Fe5 O4 2.149(4) .
Fe6 O12 1.967(4) .
Fe6 O13 1.969(4) .
Fe6 O3 1.992(4) .
Fe6 O4 1.992(4) 2_666
Fe6 O10 2.106(4) 2_666
Fe6 O10 2.133(4) .
C1A O1A 1.311(7) .
C1A C6A 1.411(10) .
C1A C2A 1.428(10) .
C1B O1B 1.323(7) .
C1B C2B 1.409(9) .
C1B C6B 1.422(9) .
C1C O1C 1.306(7) .
C1C C2C 1.416(9) .
C1C C6C 1.418(9) .
C1D O1D 1.311(7) .
C1D C2D 1.405(9) .
C1D C6D 1.421(9) .
C2A C3A 1.429(9) .
C2A C7A 1.446(10) .
C2B C3B 1.426(9) .
C2B C7B 1.443(10) .
C2C C3C 1.431(10) .
C2C C7C 1.469(9) .
C2D C3D 1.427(9) .
C2D C7D 1.448(10) .
C3A C4A 1.384(12) .
C3A H3A 0.9300 .
C3B C4B 1.369(10) .
C3B H3B 0.9300 .
C3C C4C 1.361(11) .
C3C H3C 0.9300 .
C3D C4D 1.338(11) .
C3D H3D 0.9300 .
C4A C5A 1.401(13) .
C4A H4A 0.9300 .
C4B C5B 1.388(10) .
C4B H4B 0.9300 .
C4C C5C 1.386(11) .
C4C H4C 0.9300 .
C4D C5D 1.403(11) .
C4D H4D 0.9300 .
C5A C6A 1.369(11) .
C5A H5A 0.9300 .
C5B C6B 1.362(9) .
C5B H5B 0.9300 .
C5C C6C 1.364(10) .
C5C H5C 0.9300 .
C5D C6D 1.377(9) .
C5D H5D 0.9300 .
C6A H6A 0.9300 .
C6B H6B 0.9300 .
C6C H6C 0.9300 .
C6D H6D 0.9300 .
C7A O2A 1.252(7) .
C7A C8A 1.489(10) .
C7B O2B 1.238(8) .
C7B C8B 1.505(10) .
C7C O2C 1.233(8) .
C7C C8C 1.499(10) .
C7D O2D 1.246(7) .
C7D C8D 1.495(9) .
C8A H8A1 0.9600 .
C8A H8A2 0.9600 .
C8A H8A3 0.9600 .
C8B H8B1 0.9600 .
C8B H8B2 0.9600 .
C8B H8B3 0.9600 .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C8D H8D1 0.9600 .
C8D H8D2 0.9600 .
C8D H8D3 0.9600 .
C9 O5 1.417(7) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O6 1.436(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O7 1.448(8) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O8 1.411(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O9 1.416(11) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O10 1.470(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C16 O12 1.419(7) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O13 1.424(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O4 Fe6 1.992(4) 2_666
O10 Fe6 2.105(4) 2_666
O13 Fe5 1.991(4) 2_666
C15 O11 1.476(12) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15 H11 0.63(4) .
O11 H11 0.850(10) .
Cl O17 1.358(10) .
Cl O15 1.409(8) .
Cl O16 1.427(8) .
Cl O14 1.509(10) .
