#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/83/2018338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018338
loop_
_publ_author_name
'Baca, Svetlana G.'
'Breukers, Stefanie'
'Ellern, Arkady'
'Kögerler, Paul'
_publ_section_title
;
 An octanuclear iron(III) isobutyrate wheel
;
_journal_coeditor_code           YF3006
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m374
_journal_paper_doi               10.1107/S010827011104412X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe8 (C4 H7 O2)12 (C6 H5 O)8 (O H)4] , 6C6 H6 O , H2 O'
_chemical_formula_moiety         'C96 H128 Fe8 O36, 6(C6 H6 O), H2 O'
_chemical_formula_sum            'C132 H166 Fe8 O43'
_chemical_formula_weight         2887.45
_chemical_name_systematic
;
cyclo-tetra-μ₂-hydroxido-dodeca-μ₂-isobutyrato-
κ²⁴O:O'-octa-μ₂-phenolato-octairon(III) phenol hexasolvate
monohydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.5570(10)
_cell_angle_beta                 110.4850(10)
_cell_angle_gamma                108.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2648(7)
_cell_length_b                   16.6182(9)
_cell_length_c                   17.6790(10)
_cell_measurement_reflns_used    7771
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.40
_cell_volume                     3435.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.1607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0334P)²+4.9888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9628
_reflns_number_total             12041
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yf3006.cif
_cod_data_source_block           I
_cod_database_code               2018338
_cod_database_fobs_code          2018338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.29989(4) 0.41781(3) 0.24308(3) 0.01663(11) Uani d . 1 1 . .
Fe Fe2 0.45790(4) 0.60789(3) 0.27745(3) 0.01677(11) Uani d . 1 1 . .
Fe Fe3 0.65118(4) 0.74718(3) 0.44863(3) 0.01695(11) Uani d . 1 1 . .
Fe Fe4 0.25286(4) 0.26246(3) 0.36501(3) 0.01663(11) Uani d . 1 1 . .
C C1 0.8176(3) 0.9030(2) 0.5665(2) 0.0203(7) Uani d . 1 1 . .
C C2 0.8700(3) 0.9996(2) 0.5818(2) 0.0251(8) Uani d . 1 1 . .
H H2A 0.9522 1.0153 0.6184 0.030 Uiso calc R 1 1 . .
C C3 0.8646(4) 1.0383(2) 0.5040(2) 0.0420(10) Uani d . 1 1 . .
H H3A 0.9045 1.0149 0.4770 0.063 Uiso calc R 1 1 . .
H H3B 0.9014 1.1006 0.5169 0.063 Uiso calc R 1 1 . .
H H3C 0.7846 1.0246 0.4677 0.063 Uiso calc R 1 1 . .
C C4 0.8085(4) 1.0341(3) 0.6266(3) 0.0448(11) Uani d . 1 1 . .
H H4A 0.8140 1.0080 0.6768 0.067 Uiso calc R 1 1 . .
H H4B 0.7278 1.0199 0.5915 0.067 Uiso calc R 1 1 . .
H H4C 0.8443 1.0963 0.6403 0.067 Uiso calc R 1 1 . .
C C5 0.4592(3) 0.7839(2) 0.3166(2) 0.0264(8) Uani d . 1 1 . .
C C6 0.4069(4) 0.8515(3) 0.2863(3) 0.0500(12) Uani d . 1 1 . .
H H6A 0.4118 0.8579 0.2314 0.060 Uiso calc R 1 1 . .
C C7 0.4703(5) 0.9376(3) 0.3330(3) 0.0638(15) Uani d . 1 1 . .
H H7A 0.5508 0.9538 0.3394 0.096 Uiso calc R 1 1 . .
H H7B 0.4646 0.9374 0.3868 0.096 Uiso calc R 1 1 . .
H H7C 0.4375 0.9788 0.3038 0.096 Uiso calc R 1 1 . .
C C8 0.2808(4) 0.8172(3) 0.2695(4) 0.0679(16) Uani d . 1 1 . .
H H8A 0.2467 0.8610 0.2493 0.102 Uiso calc R 1 1 . .
H H8B 0.2690 0.8018 0.3199 0.102 Uiso calc R 1 1 . .
H H8C 0.2446 0.7664 0.2284 0.102 Uiso calc R 1 1 . .
C C9 0.3051(3) 0.5220(2) 0.1070(2) 0.0311(9) Uani d D 1 1 . .
C C10 0.2447(8) 0.5270(7) 0.0191(5) 0.049(2) Uani d PDU 0.570(5) 1 A 1
H H10 0.2739 0.5871 0.0080 0.059 Uiso calc PR 0.570(5) 1 A 1
C C10' 0.2890(13) 0.5195(10) 0.0145(7) 0.050(2) Uani d PDU 0.430(5) 1 A 2
H H10' 0.2998 0.5791 0.0009 0.060 Uiso calc PR 0.430(5) 1 A 2
C C11 0.2761(9) 0.4691(5) -0.0288(5) 0.059(2) Uani d PDU 0.570(5) 1 A 1
H H11A 0.2651 0.4137 -0.0083 0.088 Uiso calc PR 0.570(5) 1 A 1
H H11B 0.3563 0.4954 -0.0225 0.088 Uiso calc PR 0.570(5) 1 A 1
H H11C 0.2271 0.4608 -0.0866 0.088 Uiso calc PR 0.570(5) 1 A 1
C C11' 0.3780(12) 0.4917(8) -0.0015(7) 0.064(2) Uani d PDU 0.430(5) 1 A 2
H H11D 0.4533 0.5222 0.0403 0.096 Uiso calc PR 0.430(5) 1 A 2
H H11E 0.3786 0.5048 -0.0553 0.096 Uiso calc PR 0.430(5) 1 A 2
H H11F 0.3600 0.4300 0.0000 0.096 Uiso calc PR 0.430(5) 1 A 2
C C12 0.1169(7) 0.4992(6) -0.0069(5) 0.062(3) Uani d PDU 0.570(5) 1 A 1
H H12A 0.0826 0.5009 -0.0655 0.093 Uiso calc PR 0.570(5) 1 A 1
H H12B 0.0968 0.5379 0.0229 0.093 Uiso calc PR 0.570(5) 1 A 1
H H12C 0.0879 0.4409 0.0050 0.093 Uiso calc PR 0.570(5) 1 A 1
C C12' 0.1664(13) 0.4635(8) -0.0392(7) 0.086(4) Uani d PDU 0.430(5) 1 A 2
H H12D 0.1514 0.4739 -0.0959 0.128 Uiso calc PR 0.430(5) 1 A 2
H H12E 0.1120 0.4778 -0.0205 0.128 Uiso calc PR 0.430(5) 1 A 2
H H12F 0.1579 0.4031 -0.0354 0.128 Uiso calc PR 0.430(5) 1 A 2
C C13 0.3063(3) 0.2404(2) 0.2169(2) 0.0292(8) Uani d D 1 1 . .
C C14 0.3573(8) 0.1883(5) 0.1753(5) 0.0317(18) Uani d PDU 0.570(5) 1 A 1
H H14 0.4378 0.2275 0.1896 0.038 Uiso calc PR 0.570(5) 1 A 1
C C14' 0.2905(10) 0.1693(5) 0.1508(5) 0.024(2) Uani d PDU 0.430(5) 1 A 2
H H14' 0.2100 0.1297 0.1353 0.029 Uiso calc PR 0.430(5) 1 A 2
C C15 0.3009(4) 0.1918(3) 0.0808(3) 0.0536(9) Uani d . 1 1 . .
H H15A 0.3172 0.1513 0.0501 0.080 Uiso calc R 1 1 A 1
H H15B 0.3326 0.2497 0.0689 0.080 Uiso calc R 1 1 A 1
H H15C 0.2180 0.1765 0.0649 0.080 Uiso calc R 1 1 A 1
C C16 0.3715(5) 0.1168(4) 0.2050(3) 0.0691(11) Uani d . 1 1 . .
H H16A 0.3853 0.0834 0.1661 0.104 Uiso calc R 1 1 A 1
H H16B 0.3024 0.0827 0.2138 0.104 Uiso calc R 1 1 A 1
H H16C 0.4371 0.1322 0.2569 0.104 Uiso calc R 1 1 A 1
C C17 0.0687(3) 0.3140(2) 0.2441(2) 0.0266(8) Uani d . 1 1 . .
C C18 -0.0545(4) 0.3084(5) 0.2158(4) 0.100(3) Uani d . 1 1 . .
H H18A -0.0396 0.3643 0.2468 0.120 Uiso calc R 1 1 . .
C C19 -0.1015(4) 0.3326(3) 0.1348(3) 0.0536(9) Uani d . 1 1 . .
H H19A -0.1786 0.3334 0.1247 0.080 Uiso calc R 1 1 . .
H H19B -0.1048 0.2911 0.0935 0.080 Uiso calc R 1 1 . .
H H19C -0.0524 0.3896 0.1320 0.080 Uiso calc R 1 1 . .
C C20 -0.1237(5) 0.2586(4) 0.2533(3) 0.0691(11) Uani d . 1 1 . .
H H20A -0.1981 0.2671 0.2334 0.104 Uiso calc R 1 1 . .
H H20B -0.0873 0.2754 0.3124 0.104 Uiso calc R 1 1 . .
H H20C -0.1348 0.1982 0.2404 0.104 Uiso calc R 1 1 . .
C C21 0.6975(3) 0.7152(2) 0.2985(2) 0.0303(9) Uani d D 1 1 . .
C C22 0.8024(6) 0.7119(5) 0.2768(4) 0.0365(15) Uani d PDU 0.570(5) 1 A 1
H H22 0.8386 0.6749 0.3132 0.044 Uiso calc PR 0.570(5) 1 A 1
C C22' 0.7672(7) 0.7523(5) 0.2459(5) 0.0209(15) Uani d PDU 0.430(5) 1 A 2
H H22' 0.7310 0.7888 0.2086 0.025 Uiso calc PR 0.430(5) 1 A 2
C C23 0.8901(4) 0.8049(3) 0.3001(3) 0.0557(14) Uani d . 1 1 . .
H H23A 0.9373 0.8136 0.2669 0.083 Uiso calc R 1 1 A 1
H H23B 0.9391 0.8137 0.3579 0.083 Uiso calc R 1 1 A 1
H H23C 0.8489 0.8459 0.2902 0.083 Uiso calc R 1 1 A 1
C C24 0.7684(4) 0.6755(3) 0.1955(3) 0.0719(18) Uani d . 1 1 . .
H H24A 0.8305 0.7000 0.1757 0.108 Uiso calc R 1 1 A 1
H H24B 0.7003 0.6879 0.1612 0.108 Uiso calc R 1 1 A 1
H H24C 0.7508 0.6135 0.1931 0.108 Uiso calc R 1 1 A 1
C C25 0.5498(3) 0.4265(2) 0.1975(2) 0.0319(9) Uani d . 1 1 . .
H H25A 0.4789 0.4058 0.1527 0.038 Uiso calc R 1 1 . .
C C26 0.6459(4) 0.4111(3) 0.1944(3) 0.0493(12) Uani d . 1 1 . .
H H26A 0.6401 0.3786 0.1476 0.059 Uiso calc R 1 1 . .
C C27 0.7495(4) 0.4429(3) 0.2589(3) 0.0532(13) Uani d . 1 1 . .
H H27A 0.8148 0.4331 0.2557 0.064 Uiso calc R 1 1 . .
C C28 0.7588(4) 0.4880(3) 0.3270(3) 0.0468(11) Uani d . 1 1 . .
H H28A 0.8304 0.5094 0.3712 0.056 Uiso calc R 1 1 . .
C C29 0.6639(3) 0.5028(2) 0.3317(2) 0.0312(9) Uani d . 1 1 . .
H H29A 0.6703 0.5339 0.3795 0.037 Uiso calc R 1 1 . .
C C30 0.5593(3) 0.4722(2) 0.2669(2) 0.0214(7) Uani d . 1 1 . .
C C31 0.0647(3) 0.2693(2) 0.4915(2) 0.0246(8) Uani d . 1 1 . .
H H31A 0.0684 0.2155 0.5071 0.030 Uiso calc R 1 1 . .
C C32 -0.0258(3) 0.2938(3) 0.4897(2) 0.0324(9) Uani d . 1 1 . .
H H32A -0.0845 0.2565 0.5045 0.039 Uiso calc R 1 1 . .
C C33 -0.0332(3) 0.3715(2) 0.4668(2) 0.0329(9) Uani d . 1 1 . .
H H33A -0.0963 0.3876 0.4658 0.039 Uiso calc R 1 1 . .
C C34 0.0524(3) 0.4256(2) 0.4454(2) 0.0333(9) Uani d . 1 1 . .
H H34A 0.0479 0.4791 0.4292 0.040 Uiso calc R 1 1 . .
C C35 0.1444(3) 0.4024(2) 0.4475(2) 0.0257(8) Uani d . 1 1 . .
H H35A 0.2035 0.4402 0.4333 0.031 Uiso calc R 1 1 . .
C C36 0.1502(3) 0.3238(2) 0.47019(19) 0.0191(7) Uani d . 1 1 . .
C C37 0.1284(3) 0.5534(2) 0.2409(2) 0.0299(8) Uani d . 1 1 . .
H H37A 0.1078 0.5233 0.1888 0.036 Uiso calc R 1 1 . .
C C38 0.0527(3) 0.5853(3) 0.2578(3) 0.0396(10) Uani d . 1 1 . .
H H38A -0.0207 0.5758 0.2170 0.048 Uiso calc R 1 1 . .
C C39 0.0816(3) 0.6304(3) 0.3323(3) 0.0388(10) Uani d . 1 1 . .
H H39A 0.0290 0.6523 0.3428 0.047 Uiso calc R 1 1 . .
C C40 0.1879(3) 0.6436(3) 0.3915(2) 0.0353(9) Uani d . 1 1 . .
H H40A 0.2088 0.6746 0.4432 0.042 Uiso calc R 1 1 . .
C C41 0.2642(3) 0.6116(2) 0.3759(2) 0.0263(8) Uani d . 1 1 . .
H H41A 0.3375 0.6212 0.4168 0.032 Uiso calc R 1 1 . .
C C42 0.2347(3) 0.5659(2) 0.3011(2) 0.0206(7) Uani d . 1 1 . .
C C43 0.4563(3) 0.7104(2) 0.5999(2) 0.0292(8) Uani d . 1 1 . .
H H43A 0.4704 0.6590 0.6146 0.035 Uiso calc R 1 1 . .
C C44 0.3726(3) 0.7309(3) 0.6167(3) 0.0417(10) Uani d . 1 1 . .
H H44A 0.3305 0.6942 0.6442 0.050 Uiso calc R 1 1 . .
C C45 0.3499(3) 0.8042(3) 0.5938(3) 0.0444(11) Uani d . 1 1 . .
H H45A 0.2919 0.8181 0.6051 0.053 Uiso calc R 1 1 . .
C C46 0.4115(3) 0.8569(3) 0.5546(2) 0.0387(10) Uani d . 1 1 . .
H H46A 0.3948 0.9070 0.5381 0.046 Uiso calc R 1 1 . .
C C47 0.4974(3) 0.8388(2) 0.5387(2) 0.0289(8) Uani d . 1 1 . .
H H47A 0.5405 0.8766 0.5125 0.035 Uiso calc R 1 1 . .
C C48 0.5199(3) 0.7647(2) 0.56143(19) 0.0210(7) Uani d . 1 1 . .
C C49 0.3497(4) 0.7764(3) 0.0729(2) 0.0441(11) Uani d . 1 1 . .
H H49A 0.3384 0.7433 0.1146 0.053 Uiso calc R 1 1 . .
C C50 0.2937(5) 0.8347(3) 0.0486(3) 0.0626(14) Uani d . 1 1 . .
H H50A 0.2437 0.8412 0.0739 0.075 Uiso calc R 1 1 . .
C C51 0.3090(5) 0.8831(4) -0.0112(3) 0.0739(17) Uani d . 1 1 . .
H H51A 0.2705 0.9232 -0.0274 0.089 Uiso calc R 1 1 . .
C C52 0.3802(5) 0.8727(4) -0.0469(3) 0.0708(17) Uani d . 1 1 . .
H H52A 0.3925 0.9072 -0.0875 0.085 Uiso calc R 1 1 . .
C C53 0.4357(4) 0.8133(4) -0.0258(3) 0.0611(15) Uani d . 1 1 . .
H H53A 0.4822 0.8048 -0.0534 0.073 Uiso calc R 1 1 . .
C C54 0.4212(4) 0.7666(3) 0.0364(3) 0.0430(11) Uani d . 1 1 . .
C C55 0.8250(4) 0.9572(3) 0.1477(2) 0.0433(11) Uani d . 1 1 . .
H H55A 0.8503 0.9416 0.1075 0.052 Uiso calc R 1 1 . .
C C56 0.7136(4) 0.9206(4) 0.1397(3) 0.0720(17) Uani d . 1 1 . .
H H56A 0.6613 0.8789 0.0944 0.086 Uiso calc R 1 1 . .
C C57 0.6775(5) 0.9440(6) 0.1973(4) 0.118(3) Uani d . 1 1 . .
H H57A 0.5999 0.9192 0.1917 0.141 Uiso calc R 1 1 . .
C C58 0.7540(5) 1.0037(6) 0.2637(4) 0.117(3) Uani d . 1 1 . .
H H58A 0.7285 1.0198 0.3035 0.140 Uiso calc R 1 1 . .
C C59 0.8662(4) 1.0401(4) 0.2727(3) 0.0615(14) Uani d . 1 1 . .
H H59A 0.9189 1.0805 0.3189 0.074 Uiso calc R 1 1 . .
C C60 0.9013(3) 1.0174(2) 0.2145(2) 0.0345(9) Uani d . 1 1 . .
C C61 0.9606(4) 0.0935(3) 0.9967(3) 0.0445(11) Uani d . 1 1 . .
H H61A 0.9405 0.0438 1.0218 0.053 Uiso calc R 1 1 . .
C C62 0.9418(4) 0.0867(3) 0.9142(3) 0.0529(12) Uani d . 1 1 . .
H H62A 0.9099 0.0318 0.8829 0.063 Uiso calc R 1 1 . .
C C63 0.9687(4) 0.1580(4) 0.8778(3) 0.0543(13) Uani d . 1 1 . .
H H63A 0.9559 0.1527 0.8213 0.065 Uiso calc R 1 1 . .
C C64 1.0141(4) 0.2372(3) 0.9226(3) 0.0549(13) Uani d . 1 1 . .
H H64A 1.0311 0.2869 0.8968 0.066 Uiso calc R 1 1 . .
C C65 1.0354(4) 0.2456(3) 1.0051(3) 0.0513(12) Uani d . 1 1 . .
H H65A 1.0680 0.3006 1.0362 0.062 Uiso calc R 1 1 . .
C C66 1.0090(4) 0.1734(3) 1.0415(2) 0.0383(10) Uani d . 1 1 . .
O O1 0.54041(18) 0.63380(13) 0.39681(13) 0.0183(5) Uani d . 1 1 . .
H H1A 0.5259 0.5859 0.4223 0.022 Uiso d R 1 1 . .
O O2 0.60505(18) 0.74488(14) 0.54685(13) 0.0183(5) Uani d . 1 1 . .
O O3 0.75836(19) 0.86821(14) 0.49442(13) 0.0237(5) Uani d . 1 1 . .
O O4 0.5436(2) 0.80308(15) 0.38310(14) 0.0283(6) Uani d . 1 1 . .
O O5 0.4173(2) 0.71356(15) 0.27137(14) 0.0260(5) Uani d . 1 1 . .
O O6 0.7265(2) 0.75087(15) 0.36927(14) 0.0257(5) Uani d . 1 1 A .
O O7 0.5993(2) 0.66425(15) 0.25651(14) 0.0271(6) Uani d . 1 1 A .
O O8 0.3798(2) 0.58826(14) 0.15280(13) 0.0250(5) Uani d . 1 1 A .
O O9 0.31182(18) 0.53531(13) 0.28661(13) 0.0189(5) Uani d . 1 1 . .
O O10 0.46764(18) 0.48992(13) 0.27276(13) 0.0180(5) Uani d . 1 1 . .
O O11 0.2640(2) 0.45254(14) 0.13090(13) 0.0254(5) Uani d . 1 1 A .
O O12 0.3143(2) 0.31393(14) 0.19809(14) 0.0243(5) Uani d . 1 1 A .
O O13 0.2803(2) 0.21169(14) 0.27598(13) 0.0242(5) Uani d . 1 1 A .
O O14 0.33077(18) 0.38053(13) 0.35228(13) 0.0188(5) Uani d . 1 1 . .
H H14A 0.3828 0.4153 0.3875 0.023 Uiso d R 1 1 . .
O O15 0.13339(18) 0.36893(14) 0.21791(13) 0.0227(5) Uani d . 1 1 . .
O O16 0.10135(19) 0.26583(15) 0.29517(14) 0.0240(5) Uani d . 1 1 . .
O O17 0.24035(18) 0.30004(14) 0.46907(13) 0.0181(5) Uani d . 1 1 . .
O O18 0.16603(19) 0.13744(14) 0.37207(13) 0.0233(5) Uani d . 1 1 . .
O O19 0.4817(3) 0.7111(2) 0.0586(2) 0.0547(8) Uani d . 1 1 . .
H H19D 0.4531 0.6759 0.0855 0.082 Uiso calc R 1 1 . .
O O20 1.0109(2) 1.05344(17) 0.21791(15) 0.0394(7) Uani d . 1 1 . .
H H20D 1.0544 1.0748 0.2661 0.059 Uiso calc R 1 1 . .
O O21 1.0328(3) 0.1850(2) 1.12324(18) 0.0675(11) Uani d . 1 1 . .
H H21A 1.0210 0.1373 1.1405 0.101 Uiso calc R 1 1 . .
O O22 0.5377(4) 0.4870(3) 0.4922(3) 0.0350(12) Uani d P 0.50 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O14 Fe1 O15 . . 90.24(9)
O14 Fe1 O12 . . 91.70(9)
O15 Fe1 O12 . . 96.01(10)
O14 Fe1 O11 . . 178.22(9)
O15 Fe1 O11 . . 88.22(10)
O12 Fe1 O11 . . 87.57(9)
O14 Fe1 O9 . . 91.83(9)
O15 Fe1 O9 . . 93.61(9)
O12 Fe1 O9 . . 169.74(9)
O11 Fe1 O9 . . 89.16(9)
O14 Fe1 O10 . . 91.96(9)
O15 Fe1 O10 . . 169.08(9)
O12 Fe1 O10 . . 94.62(9)
O11 Fe1 O10 . . 89.73(9)
O9 Fe1 O10 . . 75.63(8)
O1 Fe2 O7 . . 92.35(9)
O1 Fe2 O5 . . 92.72(9)
O7 Fe2 O5 . . 92.78(10)
O1 Fe2 O9 . . 93.34(9)
O7 Fe2 O9 . . 170.94(9)
O5 Fe2 O9 . . 93.98(10)
O1 Fe2 O10 . . 93.56(9)
O7 Fe2 O10 . . 95.55(9)
O5 Fe2 O10 . . 169.34(9)
O9 Fe2 O10 . . 77.07(8)
O1 Fe2 O8 . . 176.23(9)
O7 Fe2 O8 . . 84.42(10)
O5 Fe2 O8 . . 85.50(9)
O9 Fe2 O8 . . 90.10(9)
O10 Fe2 O8 . . 88.71(9)
O1 Fe3 O6 . . 91.57(9)
O1 Fe3 O4 . . 91.07(10)
O6 Fe3 O4 . . 94.22(10)
O1 Fe3 O17 . 2_666 93.65(9)
O6 Fe3 O17 . 2_666 93.57(9)
O4 Fe3 O17 . 2_666 170.77(9)
O1 Fe3 O3 . . 175.34(9)
O6 Fe3 O3 . . 87.24(9)
O4 Fe3 O3 . . 84.52(10)
O17 Fe3 O3 2_666 . 90.93(9)
O1 Fe3 O2 . . 93.90(9)
O6 Fe3 O2 . . 168.46(9)
O4 Fe3 O2 . . 95.83(10)
O17 Fe3 O2 2_666 . 75.95(8)
O3 Fe3 O2 . . 88.09(9)
O14 Fe4 O13 . . 93.68(9)
O14 Fe4 O16 . . 92.35(9)
O13 Fe4 O16 . . 94.90(10)
O14 Fe4 O17 . . 92.50(9)
O13 Fe4 O17 . . 168.94(9)
O16 Fe4 O17 . . 94.00(9)
O14 Fe4 O2 . 2_666 92.98(9)
O13 Fe4 O2 . 2_666 94.32(9)
O16 Fe4 O2 . 2_666 169.03(9)
O17 Fe4 O2 . 2_666 76.19(8)
O14 Fe4 O18 . . 177.06(9)
O13 Fe4 O18 . . 84.53(9)
O16 Fe4 O18 . . 85.48(9)
O17 Fe4 O18 . . 89.65(9)
O2 Fe4 O18 2_666 . 89.49(9)
O3 C1 O18 . 2_666 124.2(3)
O3 C1 C2 . . 118.0(3)
O18 C1 C2 2_666 . 117.8(3)
C3 C2 C1 . . 112.2(3)
C3 C2 C4 . . 111.7(3)
C1 C2 C4 . . 108.1(3)
C3 C2 H2A . . 108.2
C1 C2 H2A . . 108.2
C4 C2 H2A . . 108.2
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C2 C4 H4A . . 109.5
C2 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C2 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
O5 C5 O4 . . 125.2(3)
O5 C5 C6 . . 116.8(3)
O4 C5 C6 . . 118.0(3)
C7 C6 C8 . . 116.5(4)
C7 C6 C5 . . 115.4(4)
C8 C6 C5 . . 109.5(4)
C7 C6 H6A . . 104.7
C8 C6 H6A . . 104.7
C5 C6 H6A . . 104.7
C6 C7 H7A . . 109.5
C6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C6 C8 H8A . . 109.5
C6 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C6 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O11 C9 O8 . . 125.0(3)
O11 C9 C10 . . 114.7(5)
O8 C9 C10 . . 119.5(5)
O11 C9 C10' . . 117.4(7)
O8 C9 C10' . . 115.4(7)
C10 C9 C10' . . 25.0(6)
C12 C10 C11 . . 109.7(8)
C12 C10 C9 . . 113.7(7)
C11 C10 C9 . . 106.0(7)
C12 C10 H10 . . 109.1
C11 C10 H10 . . 109.1
C9 C10 H10 . . 109.1
C11' C10' C12' . . 112.5(13)
C11' C10' C9 . . 111.4(9)
C12' C10' C9 . . 110.3(10)
C11' C10' H10' . . 107.4
C12' C10' H10' . . 107.4
C9 C10' H10' . . 107.4
C10' C11' H11D . . 109.5
C10' C11' H11E . . 109.5
H11D C11' H11E . . 109.5
C10' C11' H11F . . 109.5
H11D C11' H11F . . 109.5
H11E C11' H11F . . 109.5
C10' C12' H12D . . 109.5
C10' C12' H12E . . 109.5
H12D C12' H12E . . 109.5
C10' C12' H12F . . 109.5
H12D C12' H12F . . 109.5
H12E C12' H12F . . 109.5
O12 C13 O13 . . 125.3(3)
O12 C13 C14' . . 118.2(4)
O13 C13 C14' . . 113.9(4)
O12 C13 C14 . . 116.0(4)
O13 C13 C14 . . 117.4(4)
C14' C13 C14 . . 29.2(3)
C16 C14 C13 . . 118.1(5)
C16 C14 C15 . . 122.5(6)
C13 C14 C15 . . 105.1(5)
C16 C14 H14 . . 102.7
C13 C14 H14 . . 102.7
C15 C14 H14 . . 102.7
C15 C14' C13 . . 118.8(6)
C15 C14' C16 . . 118.4(7)
C13 C14' C16 . . 102.0(5)
C15 C14' H14' . . 105.4
C13 C14' H14' . . 105.4
C16 C14' H14' . . 105.4
C14' C15 C14 . . 29.9(4)
C14' C15 H15A . . 115.7
C14 C15 H15A . . 109.5
C14' C15 H15B . . 127.2
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14' C15 H15C . . 80.1
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C14 C16 C14' . . 28.4(4)
C14 C16 H16A . . 109.5
C14' C16 H16A . . 106.3
C14 C16 H16B . . 109.5
C14' C16 H16B . . 84.9
H16A C16 H16B . . 109.5
C14 C16 H16C . . 109.5
C14' C16 H16C . . 133.4
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
O15 C17 O16 . . 124.4(3)
O15 C17 C18 . . 117.5(3)
O16 C17 C18 . . 118.0(3)
C20 C18 C19 . . 122.3(4)
C20 C18 C17 . . 118.9(4)
C19 C18 C17 . . 115.8(4)
C20 C18 H18A . . 95.8
C19 C18 H18A . . 95.8
C17 C18 H18A . . 95.8
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C18 C20 H20A . . 109.5
C18 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C18 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
O6 C21 O7 . . 124.9(3)
O6 C21 C22' . . 120.3(4)
O7 C21 C22' . . 112.1(4)
O6 C21 C22 . . 113.3(4)
O7 C21 C22 . . 118.5(4)
C22' C21 C22 . . 37.2(4)
C24 C22 C23 . . 115.2(5)
C24 C22 C21 . . 112.3(5)
C23 C22 C21 . . 106.1(5)
C24 C22 H22 . . 107.6
C23 C22 H22 . . 107.6
C21 C22 H22 . . 107.6
C23 C22' C21 . . 110.2(5)
C23 C22' C24 . . 109.0(6)
C21 C22' C24 . . 107.3(5)
C23 C22' H22' . . 110.1
C21 C22' H22' . . 110.1
C24 C22' H22' . . 110.1
C22' C23 C22 . . 37.6(4)
C22' C23 H23A . . 108.2
C22 C23 H23A . . 109.5
C22' C23 H23B . . 137.4
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22' C23 H23C . . 75.2
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C22 C24 C22' . . 38.8(4)
C22 C24 H24A . . 109.5
C22' C24 H24A . . 104.9
C22 C24 H24B . . 109.5
C22' C24 H24B . . 75.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
C22' C24 H24C . . 140.6
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C30 C25 C26 . . 119.0(4)
C30 C25 H25A . . 120.5
C26 C25 H25A . . 120.5
C27 C26 C25 . . 120.4(4)
C27 C26 H26A . . 119.8
C25 C26 H26A . . 119.8
C28 C27 C26 . . 120.6(4)
C28 C27 H27A . . 119.7
C26 C27 H27A . . 119.7
C27 C28 C29 . . 119.9(4)
C27 C28 H28A . . 120.1
C29 C28 H28A . . 120.1
C28 C29 C30 . . 120.3(4)
C28 C29 H29A . . 119.9
C30 C29 H29A . . 119.9
O10 C30 C25 . . 121.4(3)
O10 C30 C29 . . 118.7(3)
C25 C30 C29 . . 119.8(3)
C32 C31 C36 . . 119.3(3)
C32 C31 H31A . . 120.3
C36 C31 H31A . . 120.3
C31 C32 C33 . . 121.3(3)
C31 C32 H32A . . 119.3
C33 C32 H32A . . 119.3
C34 C33 C32 . . 119.2(3)
C34 C33 H33A . . 120.4
C32 C33 H33A . . 120.4
C33 C34 C35 . . 120.4(3)
C33 C34 H34A . . 119.8
C35 C34 H34A . . 119.8
C34 C35 C36 . . 119.8(3)
C34 C35 H35A . . 120.1
C36 C35 H35A . . 120.1
O17 C36 C31 . . 120.7(3)
O17 C36 C35 . . 119.2(3)
C31 C36 C35 . . 120.1(3)
C38 C37 C42 . . 119.1(3)
C38 C37 H37A . . 120.4
C42 C37 H37A . . 120.4
C39 C38 C37 . . 121.4(4)
C39 C38 H38A . . 119.3
C37 C38 H38A . . 119.3
C38 C39 C40 . . 119.2(4)
C38 C39 H39A . . 120.4
C40 C39 H39A . . 120.4
C39 C40 C41 . . 120.2(4)
C39 C40 H40A . . 119.9
C41 C40 H40A . . 119.9
C42 C41 C40 . . 120.5(3)
C42 C41 H41A . . 119.8
C40 C41 H41A . . 119.8
O9 C42 C41 . . 119.6(3)
O9 C42 C37 . . 120.8(3)
C41 C42 C37 . . 119.6(3)
C44 C43 C48 . . 120.1(4)
C44 C43 H43A . . 120.0
C48 C43 H43A . . 120.0
C45 C44 C43 . . 120.3(4)
C45 C44 H44A . . 119.9
C43 C44 H44A . . 119.9
C46 C45 C44 . . 119.5(4)
C46 C45 H45A . . 120.3
C44 C45 H45A . . 120.3
C45 C46 C47 . . 121.3(4)
C45 C46 H46A . . 119.4
C47 C46 H46A . . 119.4
C46 C47 C48 . . 119.2(4)
C46 C47 H47A . . 120.4
C48 C47 H47A . . 120.4
O2 C48 C47 . . 120.7(3)
O2 C48 C43 . . 119.7(3)
C47 C48 C43 . . 119.6(3)
C54 C49 C50 . . 119.5(4)
C54 C49 H49A . . 120.2
C50 C49 H49A . . 120.2
C51 C50 C49 . . 121.1(5)
C51 C50 H50A . . 119.4
C49 C50 H50A . . 119.4
C52 C51 C50 . . 118.7(6)
C52 C51 H51A . . 120.6
C50 C51 H51A . . 120.6
C51 C52 C53 . . 122.0(5)
C51 C52 H52A . . 119.0
C53 C52 H52A . . 119.0
C54 C53 C52 . . 118.2(5)
C54 C53 H53A . . 120.9
C52 C53 H53A . . 120.9
C49 C54 O19 . . 122.7(4)
C49 C54 C53 . . 120.4(5)
O19 C54 C53 . . 116.9(4)
C56 C55 C60 . . 119.9(5)
C56 C55 H55A . . 120.1
C60 C55 H55A . . 120.1
C57 C56 C55 . . 119.7(5)
C57 C56 H56A . . 120.1
C55 C56 H56A . . 120.1
C56 C57 C58 . . 120.0(5)
C56 C57 H57A . . 120.0
C58 C57 H57A . . 120.0
C59 C58 C57 . . 120.8(6)
C59 C58 H58A . . 119.6
C57 C58 H58A . . 119.6
C60 C59 C58 . . 119.0(5)
C60 C59 H59A . . 120.5
C58 C59 H59A . . 120.5
C59 C60 O20 . . 122.2(4)
C59 C60 C55 . . 120.6(4)
O20 C60 C55 . . 117.1(4)
C66 C61 C62 . . 119.0(4)
C66 C61 H61A . . 120.5
C62 C61 H61A . . 120.5
C63 C62 C61 . . 120.6(4)
C63 C62 H62A . . 119.7
C61 C62 H62A . . 119.7
C62 C63 C64 . . 119.9(4)
C62 C63 H63A . . 120.1
C64 C63 H63A . . 120.1
C63 C64 C65 . . 120.5(5)
C63 C64 H64A . . 119.7
C65 C64 H64A . . 119.7
C66 C65 C64 . . 119.3(4)
C66 C65 H65A . . 120.4
C64 C65 H65A . . 120.4
O21 C66 C65 . . 117.1(4)
O21 C66 C61 . . 122.3(4)
C65 C66 C61 . . 120.7(4)
Fe3 O1 Fe2 . . 121.62(11)
Fe3 O1 H1A . . 126.1
Fe2 O1 H1A . . 112.0
C48 O2 Fe4 . 2_666 124.28(19)
C48 O2 Fe3 . . 133.30(19)
Fe4 O2 Fe3 2_666 . 100.49(9)
C1 O3 Fe3 . . 131.2(2)
C5 O4 Fe3 . . 136.5(2)
C5 O5 Fe2 . . 133.6(2)
C21 O6 Fe3 . . 135.5(2)
C21 O7 Fe2 . . 134.9(2)
C9 O8 Fe2 . . 129.0(2)
C42 O9 Fe2 . . 124.91(19)
C42 O9 Fe1 . . 132.54(19)
Fe2 O9 Fe1 . . 100.98(9)
C30 O10 Fe2 . . 123.94(19)
C30 O10 Fe1 . . 132.86(19)
Fe2 O10 Fe1 . . 100.34(9)
C9 O11 Fe1 . . 130.8(2)
C13 O12 Fe1 . . 135.9(2)
C13 O13 Fe4 . . 133.8(2)
Fe4 O14 Fe1 . . 120.65(11)
Fe4 O14 H14A . . 125.5
Fe1 O14 H14A . . 113.2
C17 O15 Fe1 . . 136.5(2)
C17 O16 Fe4 . . 133.8(2)
C36 O17 Fe4 . . 122.71(18)
C36 O17 Fe3 . 2_666 132.57(19)
Fe4 O17 Fe3 . 2_666 101.19(9)
C1 O18 Fe4 2_666 . 128.4(2)
C54 O19 H19D . . 109.5
C60 O20 H20D . . 109.5
C66 O21 H21A . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 O14 . 1.977(2)
Fe1 O15 . 1.979(2)
Fe1 O12 . 1.984(2)
Fe1 O11 . 2.007(2)
Fe1 O9 . 2.030(2)
Fe1 O10 . 2.040(2)
Fe2 O1 . 1.976(2)
Fe2 O7 . 1.981(2)
Fe2 O5 . 1.985(2)
Fe2 O9 . 1.999(2)
Fe2 O10 . 2.007(2)
Fe2 O8 . 2.052(2)
Fe3 O1 . 1.959(2)
Fe3 O6 . 1.978(2)
Fe3 O4 . 1.984(2)
Fe3 O17 2_666 2.017(2)
Fe3 O3 . 2.023(2)
Fe3 O2 . 2.030(2)
Fe4 O14 . 1.967(2)
Fe4 O13 . 1.972(2)
Fe4 O16 . 1.975(2)
Fe4 O17 . 2.014(2)
Fe4 O2 2_666 2.022(2)
Fe4 O18 . 2.065(2)
C1 O3 . 1.256(4)
C1 O18 2_666 1.272(4)
C1 C2 . 1.515(5)
C2 C3 . 1.513(5)
C2 C4 . 1.535(5)
C2 H2A . 1.0000
C3 H3A . 0.9800
C3 H3B . 0.9800
C3 H3C . 0.9800
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
C5 O5 . 1.257(4)
C5 O4 . 1.259(4)
C5 C6 . 1.507(5)
C6 C7 . 1.473(6)
C6 C8 . 1.504(7)
C6 H6A . 1.0000
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
C9 O11 . 1.259(4)
C9 O8 . 1.260(4)
C9 C10 . 1.496(9)
C9 C10' . 1.571(11)
C10 C12 . 1.502(11)
C10 C11 . 1.517(11)
C10 H10 . 1.0000
C10' C11' . 1.503(13)
C10' C12' . 1.538(19)
C10' H10' . 1.0000
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C11' H11D . 0.9800
C11' H11E . 0.9800
C11' H11F . 0.9800
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C12' H12D . 0.9800
C12' H12E . 0.9800
C12' H12F . 0.9800
C13 O12 . 1.251(4)
C13 O13 . 1.263(4)
C13 C14' . 1.566(6)
C13 C14 . 1.567(6)
C14 C16 . 1.343(9)
C14 C15 . 1.583(9)
C14 H14 . 1.0000
C14' C15 . 1.336(10)
C14' C16 . 1.648(11)
C14' H14' . 1.0000
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
C17 O15 . 1.256(4)
C17 O16 . 1.266(4)
C17 C18 . 1.504(5)
C18 C20 . 1.388(7)
C18 C19 . 1.464(6)
C18 H18A . 1.0000
C19 H19A . 0.9800
C19 H19B . 0.9800
C19 H19C . 0.9800
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C21 O6 . 1.253(4)
C21 O7 . 1.259(4)
C21 C22' . 1.535(8)
C21 C22 . 1.583(8)
C22 C24 . 1.412(8)
C22 C23 . 1.561(8)
C22 H22 . 1.0000
C22' C23 . 1.528(9)
C22' C24 . 1.557(9)
C22' H22' . 1.0000
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
C25 C30 . 1.381(5)
C25 C26 . 1.396(6)
C25 H25A . 0.9500
C26 C27 . 1.379(7)
C26 H26A . 0.9500
C27 C28 . 1.358(7)
C27 H27A . 0.9500
C28 C29 . 1.386(5)
C28 H28A . 0.9500
C29 C30 . 1.390(5)
C29 H29A . 0.9500
C30 O10 . 1.374(4)
C31 C32 . 1.374(5)
C31 C36 . 1.381(5)
C31 H31A . 0.9500
C32 C33 . 1.378(5)
C32 H32A . 0.9500
C33 C34 . 1.381(5)
C33 H33A . 0.9500
C34 C35 . 1.380(5)
C34 H34A . 0.9500
C35 C36 . 1.389(5)
C35 H35A . 0.9500
C36 O17 . 1.378(4)
C37 C38 . 1.385(5)
C37 C42 . 1.387(5)
C37 H37A . 0.9500
C38 C39 . 1.376(6)
C38 H38A . 0.9500
C39 C40 . 1.379(6)
C39 H39A . 0.9500
C40 C41 . 1.383(5)
C40 H40A . 0.9500
C41 C42 . 1.381(5)
C41 H41A . 0.9500
C42 O9 . 1.371(4)
C43 C44 . 1.380(5)
C43 C48 . 1.388(5)
C43 H43A . 0.9500
C44 C45 . 1.376(6)
C44 H44A . 0.9500
C45 C46 . 1.369(6)
C45 H45A . 0.9500
C46 C47 . 1.381(5)
C46 H46A . 0.9500
C47 C48 . 1.386(5)
C47 H47A . 0.9500
C48 O2 . 1.373(4)
C49 C54 . 1.366(6)
C49 C50 . 1.382(6)
C49 H49A . 0.9500
C50 C51 . 1.367(7)
C50 H50A . 0.9500
C51 C52 . 1.355(8)
C51 H51A . 0.9500
C52 C53 . 1.388(8)
C52 H52A . 0.9500
C53 C54 . 1.386(6)
C53 H53A . 0.9500
C54 O19 . 1.378(5)
C55 C56 . 1.366(6)
C55 C60 . 1.387(5)
C55 H55A . 0.9500
C56 C57 . 1.366(8)
C56 H56A . 0.9500
C57 C58 . 1.380(9)
C57 H57A . 0.9500
C58 C59 . 1.369(8)
C58 H58A . 0.9500
C59 C60 . 1.362(6)
C59 H59A . 0.9500
C60 O20 . 1.367(5)
C61 C66 . 1.376(6)
C61 C62 . 1.387(6)
C61 H61A . 0.9500
C62 C63 . 1.363(7)
C62 H62A . 0.9500
C63 C64 . 1.369(7)
C63 H63A . 0.9500
C64 C65 . 1.381(6)
C64 H64A . 0.9500
C65 C66 . 1.373(6)
C65 H65A . 0.9500
C66 O21 . 1.364(5)
O1 H1A . 0.9195
O2 Fe4 2_666 2.022(2)
O14 H14A . 0.8004
O17 Fe3 2_666 2.017(2)
O18 C1 2_666 1.272(4)
O19 H19D . 0.8400
O20 H20D . 0.8400
O21 H21A . 0.8400
O22 O22 2_666 1.313(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O22 . 0.92 2.08 2.977(6) 165.6
O1 H1A O22 2_666 0.92 2.18 3.025(6) 152.3
O14 H14A O22 . 0.80 2.20 2.983(6) 167.5
O14 H14A O22 2_666 0.80 2.36 3.094(6) 153.1
O19 H19D O8 . 0.84 2.11 2.946(4) 179.3
O20 H20D O18 1_665 0.84 1.96 2.795(3) 172.3
O21 H21A O20 1_546 0.84 1.97 2.771(4) 159.0
