#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:40:41 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042047.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_7042047
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         'C64 H92 Fe10 O32, 2(N O3), 3(C H4 O)'
_chemical_formula_sum            'C67 H104 Fe10 N2 O41'
_chemical_formula_weight         2152.02
_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                96.034(7)
_cell_angle_beta                 108.589(8)
_cell_angle_gamma                108.143(8)
_cell_formula_units_Z            1
_cell_length_a                   11.0455(11)
_cell_length_b                   13.9295(11)
_cell_length_c                   16.0391(14)
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6320
_cell_measurement_theta_min      3.3900
_cell_volume                     2164.7(4)
_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 0.997
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54780
_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    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0729
_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)+(0.1269P)²+3.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4905
_reflns_number_total             7586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04830g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7042046--7042050.cif.'
_cod_database_code               7042047
_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   0.737
_shelx_estimated_absorpt_t_max   0.904
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 0.15546(10) 0.28942(7) 0.48087(6) 0.0262(3) Uani 1 1 d . . .
Fe2 Fe 0.20895(10) 0.44972(7) 0.65890(6) 0.0252(3) Uani 1 1 d . . .
Fe3 Fe -0.12163(10) 0.21906(7) 0.32170(7) 0.0277(3) Uani 1 1 d . . .
Fe4 Fe -0.06687(9) 0.38400(7) 0.48988(6) 0.0216(3) Uani 1 1 d . . .
Fe5 Fe -0.00971(10) 0.54053(7) 0.66286(6) 0.0252(3) Uani 1 1 d . . .
C1A C -0.3321(8) 0.0334(5) 0.1793(4) 0.0318(17) Uani 1 1 d . . .
C1B C 0.2929(8) 0.1943(6) 0.3917(5) 0.0380(18) Uani 1 1 d . . .
C1C C 0.4716(7) 0.5801(6) 0.8060(5) 0.0341(17) Uani 1 1 d . . .
C2A C -0.2510(8) 0.0298(5) 0.1270(5) 0.0329(17) Uani 1 1 d . . .
C2B C 0.3135(8) 0.1270(6) 0.4507(6) 0.0408(19) Uani 1 1 d . . .
C2C C 0.4944(7) 0.4975(6) 0.8473(5) 0.0324(16) Uani 1 1 d . . .
C3A C -0.3128(8) -0.0457(6) 0.0440(5) 0.0402(19) Uani 1 1 d . . .
H3A H -0.2621 -0.0488 0.0080 0.048 Uiso 1 1 calc R U .
C3B C 0.3348(8) 0.0358(6) 0.4201(6) 0.048(2) Uani 1 1 d . . .
H3B H 0.3495 -0.0082 0.4586 0.057 Uiso 1 1 calc R U .
C3C C 0.6126(8) 0.5211(6) 0.9250(5) 0.0394(18) Uani 1 1 d . . .
H3C H 0.6292 0.4679 0.9515 0.047 Uiso 1 1 calc R U .
C4A C -0.4461(9) -0.1144(6) 0.0160(5) 0.044(2) Uani 1 1 d . . .
H4A H -0.4852 -0.1632 -0.0385 0.052 Uiso 1 1 calc R U .
C4B C 0.3338(9) 0.0127(7) 0.3361(7) 0.059(3) Uani 1 1 d . . .
H4B H 0.3485 -0.0467 0.3174 0.071 Uiso 1 1 calc R U .
C4C C 0.7049(8) 0.6220(7) 0.9627(5) 0.044(2) Uani 1 1 d . . .
H4C H 0.7827 0.6359 1.0140 0.052 Uiso 1 1 calc R U .
C5A C -0.5221(8) -0.1101(5) 0.0703(5) 0.0402(19) Uani 1 1 d . . .
H5A H -0.6119 -0.1570 0.0515 0.048 Uiso 1 1 calc R U .
C5B C 0.3107(9) 0.0777(6) 0.2767(6) 0.052(2) Uani 1 1 d . . .
H5B H 0.3050 0.0591 0.2178 0.063 Uiso 1 1 calc R U .
C5C C 0.6818(8) 0.7026(6) 0.9240(5) 0.0401(19) Uani 1 1 d . . .
H5C H 0.7432 0.7704 0.9499 0.048 Uiso 1 1 calc R U .
C6A C -0.4671(8) -0.0381(5) 0.1509(5) 0.0353(17) Uani 1 1 d . . .
H6A H -0.5191 -0.0367 0.1863 0.042 Uiso 1 1 calc R U .
C6B C 0.2961(8) 0.1707(7) 0.3054(6) 0.048(2) Uani 1 1 d . . .
H6B H 0.2886 0.2165 0.2675 0.057 Uiso 1 1 calc R U .
C6C C 0.5687(7) 0.6817(6) 0.8480(5) 0.0361(18) Uani 1 1 d . . .
H6C H 0.5549 0.7364 0.8227 0.043 Uiso 1 1 calc R U .
C7A C -0.1095(9) 0.1004(6) 0.1542(5) 0.0386(18) Uani 1 1 d . . .
C7B C 0.3036(8) 0.1450(6) 0.5377(6) 0.046(2) Uani 1 1 d . . .
C7C C 0.3994(8) 0.3910(6) 0.8088(5) 0.0331(17) Uani 1 1 d . . .
C8A C -0.0298(9) 0.0969(6) 0.0946(5) 0.044(2) Uani 1 1 d . . .
H8A1 H -0.0768 0.1080 0.0370 0.065 Uiso 1 1 calc R U .
H8A2 H -0.0213 0.0303 0.0864 0.065 Uiso 1 1 calc R U .
H8A3 H 0.0600 0.1502 0.1222 0.065 Uiso 1 1 calc R U .
C8B C 0.3643(12) 0.0926(9) 0.6101(7) 0.078(3) Uani 1 1 d . . .
H8B1 H 0.4592 0.1075 0.6195 0.118 Uiso 1 1 calc R U .
H8B2 H 0.3151 0.0190 0.5911 0.118 Uiso 1 1 calc R U .
H8B3 H 0.3570 0.1184 0.6655 0.118 Uiso 1 1 calc R U .
C8C C 0.4306(9) 0.3053(6) 0.8501(6) 0.046(2) Uani 1 1 d . . .
H8C1 H 0.5163 0.3042 0.8485 0.069 Uiso 1 1 calc R U .
H8C2 H 0.3587 0.2400 0.8166 0.069 Uiso 1 1 calc R U .
H8C3 H 0.4367 0.3170 0.9116 0.069 Uiso 1 1 calc R U .
C9 C -0.0211(9) 0.0539(6) 0.3839(5) 0.0434(19) Uani 1 1 d . . .
H9A H 0.0233 0.0340 0.4375 0.065 Uiso 1 1 calc R U .
H9B H 0.0211 0.0462 0.3410 0.065 Uiso 1 1 calc R U .
H9C H -0.1166 0.0104 0.3581 0.065 Uiso 1 1 calc R U .
C10 C 0.4363(8) 0.4444(7) 0.5963(6) 0.054(2) Uani 1 1 d . . .
H10A H 0.4781 0.5187 0.6120 0.080 Uiso 1 1 calc R U .
H10B H 0.4540 0.4177 0.5456 0.080 Uiso 1 1 calc R U .
H10C H 0.4740 0.4171 0.6468 0.080 Uiso 1 1 calc R U .
C11 C 0.0867(9) 0.4269(6) 0.8085(6) 0.046(2) Uani 1 1 d . . .
H11A H 0.1772 0.4322 0.8451 0.070 Uiso 1 1 calc R U .
H11B H 0.0244 0.3565 0.7947 0.070 Uiso 1 1 calc R U .
H11C H 0.0573 0.4714 0.8407 0.070 Uiso 1 1 calc R U .
C12 C -0.0160(7) 0.2263(5) 0.6017(5) 0.0323(16) Uani 1 1 d . . .
H12A H 0.0506 0.2030 0.6397 0.048 Uiso 1 1 calc R U .
H12B H -0.0807 0.1704 0.5514 0.048 Uiso 1 1 calc R U .
H12C H -0.0635 0.2489 0.6358 0.048 Uiso 1 1 calc R U .
C13 C 0.2199(8) 0.6897(6) 0.8361(5) 0.0395(18) Uani 1 1 d . . .
H13A H 0.2609 0.6380 0.8414 0.059 Uiso 1 1 calc R U .
H13B H 0.1691 0.6858 0.8751 0.059 Uiso 1 1 calc R U .
H13C H 0.2905 0.7572 0.8531 0.059 Uiso 1 1 calc R U .
C14 C -0.1804(9) 0.6033(6) 0.7651(6) 0.051(2) Uani 1 1 d . . .
H14A H -0.2178 0.5820 0.8095 0.076 Uiso 1 1 calc R U .
H14B H -0.2497 0.6116 0.7153 0.076 Uiso 1 1 calc R U .
H14C H -0.1042 0.6681 0.7917 0.076 Uiso 1 1 calc R U .
C15 C -0.3006(9) 0.4071(7) 0.5360(6) 0.056(2) Uani 1 1 d . . .
H15A H -0.3069 0.4698 0.5619 0.083 Uiso 1 1 calc R U .
H15B H -0.3549 0.3494 0.5525 0.083 Uiso 1 1 calc R U .
H15C H -0.3339 0.3967 0.4714 0.083 Uiso 1 1 calc R U .
C16 C -0.3408(9) 0.2037(7) 0.4032(8) 0.077(4) Uani 1 1 d . . .
H16A H -0.3760 0.1344 0.3673 0.116 Uiso 1 1 calc R U .
H16B H -0.3983 0.2402 0.3760 0.116 Uiso 1 1 calc R U .
H16C H -0.3400 0.2011 0.4629 0.116 Uiso 1 1 calc R U .
O1A O -0.2865(5) 0.1030(4) 0.2564(3) 0.0352(12) Uani 1 1 d . . .
O1B O 0.2690(5) 0.2794(4) 0.4134(3) 0.0334(12) Uani 1 1 d . . .
O1C O 0.3670(5) 0.5682(3) 0.7330(3) 0.0297(11) Uani 1 1 d . . .
O2A O -0.0490(5) 0.1663(4) 0.2271(3) 0.0337(11) Uani 1 1 d . . .
O2B O 0.2441(5) 0.2011(4) 0.5598(3) 0.0363(12) Uani 1 1 d . . .
O2C O 0.2893(5) 0.3648(3) 0.7425(3) 0.0298(11) Uani 1 1 d . . .
O3 O 0.0397(5) 0.3557(3) 0.4086(3) 0.0259(10) Uani 1 1 d . . .
O4 O 0.0931(5) 0.5134(3) 0.5824(3) 0.0229(10) Uani 1 1 d . . .
O5 O -0.0078(5) 0.1599(3) 0.4065(3) 0.0289(11) Uani 1 1 d . . .
O6 O 0.2920(5) 0.4143(4) 0.5733(3) 0.0287(11) Uani 1 1 d . . .
O7 O 0.0882(5) 0.4566(3) 0.7288(3) 0.0299(11) Uani 1 1 d . . .
O8 O 0.0522(4) 0.3111(3) 0.5691(3) 0.0236(10) Uani 1 1 d . . .
O9 O 0.1307(5) 0.6720(3) 0.7461(3) 0.0300(11) Uani 1 1 d . . .
O10 O -0.1351(5) 0.5266(4) 0.7337(4) 0.0359(12) Uani 1 1 d D . .
H10 H -0.161(9) 0.476(4) 0.756(5) 0.054 Uiso 1 1 d D U .
O11 O -0.1590(5) 0.4151(3) 0.5693(3) 0.0260(10) Uani 1 1 d . . .
O12 O -0.2053(5) 0.2560(3) 0.4080(3) 0.0260(10) Uani 1 1 d . . .
N1 N 0.7031(13) 0.2798(8) 0.7491(9) 0.110(4) Uani 1 1 d D U .
O13 O 0.6960(16) 0.2602(9) 0.6691(11) 0.180(5) Uani 1 1 d . U .
O14 O 0.7324(11) 0.3697(6) 0.7830(8) 0.123(3) Uani 1 1 d D U .
O15 O 0.6859(12) 0.2110(6) 0.7915(8) 0.129(3) Uani 1 1 d . U .
C17 C 0.0293(11) 0.1433(7) 0.8233(6) 0.063(3) Uani 1 1 d . . .
H17A H 0.0804 0.2123 0.8215 0.095 Uiso 1 1 calc R U .
H17B H -0.0600 0.1187 0.7761 0.095 Uiso 1 1 calc R U .
H17C H 0.0770 0.0984 0.8146 0.095 Uiso 1 1 calc R U .
O16 O 0.0157(8) 0.1441(6) 0.9062(5) 0.083(2) Uani 1 1 d D . .
H16 H -0.037(6) 0.173(7) 0.910(7) 0.125 Uiso 1 1 d D U .
O17 O -0.1229(14) 0.2672(11) 0.9467(9) 0.070(4) Uani 0.5 1 d D U P
C18 C -0.068(2) 0.3703(15) 0.9904(14) 0.087(7) Uani 0.5 1 d D U P
H18A H -0.0500 0.3759 1.0536 0.130 Uiso 0.5 1 calc R U P
H18B H -0.1312 0.4033 0.9657 0.130 Uiso 0.5 1 calc R U P
H18C H 0.0167 0.4035 0.9822 0.130 Uiso 0.5 1 calc R 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'
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'
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 O3 102.0(2) . .
O1B Fe1 O6 96.4(2) . .
O3 Fe1 O6 98.21(19) . .
O1B Fe1 O5 96.8(2) . .
O3 Fe1 O5 81.77(19) . .
O6 Fe1 O5 166.53(19) . .
O1B Fe1 O2B 86.23(19) . .
O3 Fe1 O2B 169.0(2) . .
O6 Fe1 O2B 87.9(2) . .
O5 Fe1 O2B 90.17(19) . .
O1B Fe1 O8 173.1(2) . .
O3 Fe1 O8 81.75(18) . .
O6 Fe1 O8 77.20(18) . .
O5 Fe1 O8 89.50(18) . .
O2B Fe1 O8 90.81(18) . .
O1C Fe2 O4 102.01(19) . .
O1C Fe2 O6 95.0(2) . .
O4 Fe2 O6 97.62(19) . .
O1C Fe2 O7 97.9(2) . .
O4 Fe2 O7 80.28(18) . .
O6 Fe2 O7 167.0(2) . .
O1C Fe2 O2C 86.93(19) . .
O4 Fe2 O2C 166.91(19) . .
O6 Fe2 O2C 91.02(19) . .
O7 Fe2 O2C 89.10(18) . .
O1C Fe2 O8 171.76(18) . .
O4 Fe2 O8 81.80(18) . .
O6 Fe2 O8 77.14(18) . .
O7 Fe2 O8 89.91(18) . .
O2C Fe2 O8 90.61(18) . .
O1A Fe3 O9 105.6(2) . 2_566
O1A Fe3 O5 103.3(2) . .
O9 Fe3 O5 148.4(2) 2_566 .
O1A Fe3 O12 89.8(2) . .
O9 Fe3 O12 99.02(19) 2_566 .
O5 Fe3 O12 93.64(19) . .
O1A Fe3 O2A 85.0(2) . .
O9 Fe3 O2A 83.88(19) 2_566 .
O5 Fe3 O2A 86.14(19) . .
O12 Fe3 O2A 174.51(19) . .
O1A Fe3 O3 168.83(19) . .
O9 Fe3 O3 75.13(18) 2_566 .
O5 Fe3 O3 79.00(18) . .
O12 Fe3 O3 79.16(18) . .
O2A Fe3 O3 106.15(18) . .
O12 Fe4 O11 101.48(19) . .
O12 Fe4 O4 101.61(19) . 2_566
O11 Fe4 O4 96.99(18) . 2_566
O12 Fe4 O4 174.63(18) . .
O11 Fe4 O4 80.67(18) . .
O4 Fe4 O4 82.92(19) 2_566 .
O12 Fe4 O3 80.94(18) . .
O11 Fe4 O3 177.54(19) . .
O4 Fe4 O3 82.89(17) 2_566 .
O4 Fe4 O3 96.89(18) . .
O12 Fe4 O8 94.98(18) . .
O11 Fe4 O8 99.85(18) . .
O4 Fe4 O8 153.46(19) 2_566 .
O4 Fe4 O8 79.77(17) . .
O3 Fe4 O8 79.41(17) . .
O3 Fe5 O9 77.96(19) 2_566 .
O3 Fe5 O7 158.2(2) 2_566 .
O9 Fe5 O7 91.8(2) . .
O3 Fe5 O11 96.29(19) 2_566 .
O9 Fe5 O11 174.25(19) . .
O7 Fe5 O11 93.67(19) . .
O3 Fe5 O10 105.9(2) 2_566 .
O9 Fe5 O10 93.8(2) . .
O7 Fe5 O10 93.8(2) . .
O11 Fe5 O10 87.5(2) . .
O3 Fe5 O4 83.82(18) 2_566 .
O9 Fe5 O4 99.36(19) . .
O7 Fe5 O4 78.84(18) . .
O11 Fe5 O4 80.05(17) . .
O10 Fe5 O4 165.07(19) . .
O1A C1A C6A 116.6(7) . .
O1A C1A C2A 122.9(7) . .
C6A C1A C2A 120.4(6) . .
O1B C1B C6B 117.4(7) . .
O1B C1B C2B 123.2(7) . .
C6B C1B C2B 119.4(7) . .
O1C C1C C6C 117.8(7) . .
O1C C1C C2C 124.8(7) . .
C6C C1C C2C 117.5(7) . .
C1A C2A C3A 117.8(7) . .
C1A C2A C7A 122.8(6) . .
C3A C2A C7A 119.4(7) . .
C1B C2B C3B 119.0(7) . .
C1B C2B C7B 121.3(7) . .
C3B C2B C7B 119.6(7) . .
C3C C2C C1C 118.8(7) . .
C3C C2C C7C 120.2(7) . .
C1C C2C C7C 121.0(7) . .
C4A C3A C2A 121.3(8) . .
C4A C3A H3A 119.3 . .
C2A C3A H3A 119.3 . .
C4B C3B C2B 121.0(8) . .
C4B C3B H3B 119.5 . .
C2B C3B H3B 119.5 . .
C4C C3C C2C 121.2(7) . .
C4C C3C H3C 119.4 . .
C2C C3C H3C 119.4 . .
C3A C4A C5A 119.4(7) . .
C3A C4A H4A 120.3 . .
C5A C4A H4A 120.3 . .
C3B C4B C5B 120.4(8) . .
C3B C4B H4B 119.8 . .
C5B C4B H4B 119.8 . .
C3C C4C C5C 120.2(7) . .
C3C C4C H4C 119.9 . .
C5C C4C H4C 119.9 . .
C6A C5A C4A 121.4(7) . .
C6A C5A H5A 119.3 . .
C4A C5A H5A 119.3 . .
C4B C5B C6B 120.5(9) . .
C4B C5B H5B 119.7 . .
C6B C5B H5B 119.7 . .
C6C C5C C4C 119.8(7) . .
C6C C5C H5C 120.1 . .
C4C C5C H5C 120.1 . .
C5A C6A C1A 119.6(7) . .
C5A C6A H6A 120.2 . .
C1A C6A H6A 120.2 . .
C1B C6B C5B 119.6(8) . .
C1B C6B H6B 120.2 . .
C5B C6B H6B 120.2 . .
C5C C6C C1C 122.5(7) . .
C5C C6C H6C 118.7 . .
C1C C6C H6C 118.7 . .
O2A C7A C2A 122.2(7) . .
O2A C7A C8A 116.8(7) . .
C2A C7A C8A 120.9(6) . .
O2B C7B C2B 124.5(7) . .
O2B C7B C8B 115.1(8) . .
C2B C7B C8B 120.4(7) . .
O2C C7C C2C 123.7(6) . .
O2C C7C C8C 116.5(7) . .
C2C C7C C8C 119.8(7) . .
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 . .
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 . .
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 . .
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 . .
C1A O1A Fe3 134.4(5) . .
C1B O1B Fe1 124.3(5) . .
C1C O1C Fe2 132.3(4) . .
C7A O2A Fe3 131.5(5) . .
C7B O2B Fe1 126.2(5) . .
C7C O2C Fe2 131.0(5) . .
Fe1 O3 Fe5 152.9(3) . 2_566
Fe1 O3 Fe4 102.26(19) . .
Fe5 O3 Fe4 95.62(18) 2_566 .
Fe1 O3 Fe3 97.88(18) . .
Fe5 O3 Fe3 100.61(19) 2_566 .
Fe4 O3 Fe3 95.34(19) . .
Fe4 O4 Fe2 152.2(3) 2_566 .
Fe4 O4 Fe5 97.67(18) 2_566 .
Fe2 O4 Fe5 99.74(19) . .
Fe4 O4 Fe4 97.08(19) 2_566 .
Fe2 O4 Fe4 102.11(19) . .
Fe5 O4 Fe4 97.08(19) . .
C9 O5 Fe3 121.3(4) . .
C9 O5 Fe1 131.9(5) . .
Fe3 O5 Fe1 100.77(19) . .
C10 O6 Fe1 123.6(4) . .
C10 O6 Fe2 123.2(5) . .
Fe1 O6 Fe2 108.2(2) . .
C11 O7 Fe5 128.4(4) . .
C11 O7 Fe2 130.9(4) . .
Fe5 O7 Fe2 100.0(2) . .
C12 O8 Fe4 118.0(4) . .
C12 O8 Fe2 121.8(4) . .
Fe4 O8 Fe2 96.32(17) . .
C12 O8 Fe1 121.1(4) . .
Fe4 O8 Fe1 96.56(18) . .
Fe2 O8 Fe1 97.32(17) . .
C13 O9 Fe3 124.4(4) . 2_566
C13 O9 Fe5 129.6(4) . .
Fe3 O9 Fe5 106.0(2) 2_566 .
C14 O10 Fe5 127.8(5) . .
C14 O10 H10 107(6) . .
Fe5 O10 H10 125(6) . .
C15 O11 Fe4 123.0(5) . .
C15 O11 Fe5 121.3(4) . .
Fe4 O11 Fe5 102.2(2) . .
C16 O12 Fe4 128.9(4) . .
C16 O12 Fe3 126.3(5) . .
Fe4 O12 Fe3 104.5(2) . .
O14 N1 O15 122.1(13) . .
O14 N1 O13 116.5(13) . .
O15 N1 O13 121.4(11) . .
O16 C17 H17A 109.5 . .
O16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C17 O16 H16 110(9) . .
O17 C18 H18A 109.5 . .
O17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1B 1.925(5) .
Fe1 O3 1.961(4) .
Fe1 O6 1.974(5) .
Fe1 O5 2.020(5) .
Fe1 O2B 2.089(5) .
Fe1 O8 2.133(4) .
Fe2 O1C 1.912(5) .
Fe2 O4 1.966(4) .
Fe2 O6 1.978(4) .
Fe2 O7 2.014(5) .
Fe2 O2C 2.052(5) .
Fe2 O8 2.132(5) .
Fe3 O1A 1.903(5) .
Fe3 O9 1.967(5) 2_566
Fe3 O5 1.975(5) .
Fe3 O12 1.998(4) .
Fe3 O2A 2.096(5) .
Fe3 O3 2.118(5) .
Fe4 O12 1.942(5) .
Fe4 O11 1.957(4) .
Fe4 O4 1.965(4) 2_566
Fe4 O4 2.088(5) .
Fe4 O3 2.097(4) .
Fe4 O8 2.101(4) .
Fe5 O3 1.980(4) 2_566
Fe5 O9 1.984(5) .
Fe5 O7 1.993(4) .
Fe5 O11 2.025(5) .
Fe5 O10 2.032(5) .
Fe5 O4 2.048(4) .
C1A O1A 1.330(8) .
C1A C6A 1.404(10) .
C1A C2A 1.417(10) .
C1B O1B 1.328(8) .
C1B C6B 1.402(11) .
C1B C2B 1.417(11) .
C1C O1C 1.308(8) .
C1C C6C 1.414(10) .
C1C C2C 1.435(10) .
C2A C3A 1.422(10) .
C2A C7A 1.456(11) .
C2B C3B 1.427(10) .
C2B C7B 1.437(11) .
C2C C3C 1.405(10) .
C2C C7C 1.453(10) .
C3A C4A 1.377(11) .
C3A H3A 0.9300 .
C3B C4B 1.347(12) .
C3B H3B 0.9300 .
C3C C4C 1.385(11) .
C3C H3C 0.9300 .
C4A C5A 1.397(11) .
C4A H4A 0.9300 .
C4B C5B 1.401(13) .
C4B H4B 0.9300 .
C4C C5C 1.391(11) .
C4C H4C 0.9300 .
C5A C6A 1.376(10) .
C5A H5A 0.9300 .
C5B C6B 1.403(11) .
C5B H5B 0.9300 .
C5C C6C 1.364(10) .
C5C H5C 0.9300 .
C6A H6A 0.9300 .
C6B H6B 0.9300 .
C6C H6C 0.9300 .
C7A O2A 1.246(8) .
C7A C8A 1.499(10) .
C7B O2B 1.256(9) .
C7B C8B 1.523(12) .
C7C O2C 1.250(8) .
C7C C8C 1.502(10) .
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 .
C9 O5 1.433(8) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O6 1.424(9) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O7 1.388(9) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O8 1.436(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O9 1.408(8) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O10 1.424(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O11 1.445(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O12 1.419(9) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
O3 Fe5 1.980(4) 2_566
O4 Fe4 1.965(4) 2_566
O9 Fe3 1.967(5) 2_566
O10 H10 0.839(10) .
N1 O14 1.209(7) .
N1 O15 1.234(14) .
N1 O13 1.255(15) .
C17 O16 1.384(11) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O16 H16 0.821(7) .
O17 C18 1.376(16) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
