#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203337.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_7203337
loop_
_publ_author_name
'Jones, Leigh F.'
'Jensen, Paul'
'Moubaraki, Boujemaa'
'Berry, Kevin J.'
'Boas, John F.'
'Pilbrow, John R.'
'Murray, Keith S.'
_publ_section_title
;
 Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium
 dome?-like topologies and an octanuclear analogue with ground spin
 states of S = 5/2 and 0, respectively
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2690
_journal_paper_doi               10.1039/b602858f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         '[Fe7O3(piv)9(bheapH)3(H2O)3]'
_chemical_formula_sum            'C66 H132 Fe7 N3 O33'
_chemical_formula_weight         1886.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7648(2)
_cell_length_b                   15.7648(2)
_cell_length_c                   21.1873(5)
_cell_measurement_temperature    123(2)
_cell_volume                     4560.19(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'collect (nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (Otwinowski & Minor'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega 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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38197
_diffrn_reflns_theta_full        22.72
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1990
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+3.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                2923
_reflns_number_total             4082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602858f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_H-M      P31c
_cod_database_code               7203337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.3333 0.3333 -0.05299(9) 0.0498(6) Uani 1 3 d S . .
Fe2 Fe -0.22730(8) 0.54316(7) 0.04637(6) 0.0491(3) Uani 1 1 d . . .
Fe3 Fe -0.11724(9) 0.45602(8) -0.03748(6) 0.0537(4) Uani 1 1 d . . .
O1 O -0.2325(3) 0.4407(3) 0.0005(3) 0.0450(13) Uani 1 1 d . . .
O2 O -0.2127(4) 0.3781(4) -0.1053(2) 0.0558(15) Uani 1 1 d . . .
O3 O -0.1190(4) 0.3400(4) 0.0028(3) 0.0515(14) Uani 1 1 d . . .
O4 O 0.1539(10) 0.4521(10) -0.1773(6) 0.192(5) Uani 1 1 d . . .
O5 O -0.0153(4) 0.5408(4) 0.0266(3) 0.0591(15) Uani 1 1 d . . .
O6 O -0.1079(4) 0.5576(4) 0.0992(3) 0.0596(15) Uani 1 1 d . . .
O7 O -0.0773(4) 0.5858(4) -0.0827(3) 0.0664(16) Uani 1 1 d . . .
O8 O -0.1313(4) 0.6525(4) -0.0106(3) 0.0614(16) Uani 1 1 d . . .
O9 O -0.2160(4) 0.6523(4) 0.1035(3) 0.0613(15) Uani 1 1 d . . .
O10 O -0.2770(5) 0.5887(6) 0.1961(3) 0.086(2) Uani 1 1 d . . .
O11 O -0.3095(4) 0.4494(3) 0.1198(2) 0.0475(14) Uani 1 1 d . . .
N1 N -0.0180(6) 0.4346(5) -0.1038(4) 0.068(2) Uani 1 1 d . . .
C1 C -0.2361(15) 0.308(2) -0.2107(9) 0.172(16) Uani 0.50 1 d PDU A 1
H1A H -0.3054 0.2616 -0.2024 0.257 Uiso 0.25 1 calc PR A 1
H1B H -0.2095 0.2769 -0.2384 0.257 Uiso 0.25 1 calc PR A 1
H1C H -0.2294 0.3665 -0.2312 0.257 Uiso 0.25 1 calc PR A 1
H1D H -0.1908 0.3417 -0.2456 0.257 Uiso 0.25 1 calc PR A 1
H1E H -0.2867 0.3264 -0.2097 0.257 Uiso 0.25 1 calc PR A 1
H1F H -0.2668 0.2368 -0.2168 0.257 Uiso 0.25 1 calc PR A 1
C2 C -0.1809(8) 0.3358(8) -0.1498(5) 0.092(3) Uani 0.50 1 d PDU A 1
H2 H -0.1855 0.2755 -0.1308 0.110 Uiso 0.50 1 calc PR A 1
C1' C 0.202(2) 0.628(2) -0.202(2) 0.217(19) Uani 0.50 1 d PDU A 2
H1'A H 0.2282 0.6219 -0.2429 0.325 Uiso 0.25 1 calc PR A 2
H1'B H 0.2554 0.6619 -0.1721 0.325 Uiso 0.25 1 calc PR A 2
H1'C H 0.1678 0.6651 -0.2082 0.325 Uiso 0.25 1 calc PR A 2
H1'D H 0.2061 0.6773 -0.1726 0.325 Uiso 0.25 1 calc PR A 2
H1'E H 0.1789 0.6374 -0.2434 0.325 Uiso 0.25 1 calc PR A 2
H1'F H 0.2665 0.6342 -0.2073 0.325 Uiso 0.25 1 calc PR A 2
C2' C -0.1809(8) 0.3358(8) -0.1498(5) 0.092(3) Uani 0.50 1 d P A 2
H2'A H -0.2208 0.3207 -0.1886 0.110 Uiso 0.50 1 calc PR A 2
H2'B H -0.1882 0.2738 -0.1331 0.110 Uiso 0.50 1 calc PR A 2
C3 C -0.0752(7) 0.4061(8) -0.1646(5) 0.083(3) Uani 1 1 d D A .
H3A H -0.0689 0.4650 -0.1857 0.100 Uiso 1 1 calc R B 1
H3B H -0.0494 0.3748 -0.1933 0.100 Uiso 1 1 calc R B 1
C4 C -0.0087(8) 0.3523(8) -0.0772(6) 0.094(3) Uani 1 1 d . A .
H4A H 0.0582 0.3641 -0.0853 0.112 Uiso 1 1 calc R . .
H4B H -0.0557 0.2907 -0.0988 0.112 Uiso 1 1 calc R . .
C5 C -0.0283(6) 0.3414(7) -0.0077(4) 0.062(2) Uani 1 1 d . A .
H5A H -0.0332 0.2798 0.0076 0.074 Uiso 1 1 calc R . .
H5B H 0.0256 0.3968 0.0152 0.074 Uiso 1 1 calc R . .
C6 C 0.0773(8) 0.5248(8) -0.1157(6) 0.092(3) Uani 1 1 d D A .
H6A H 0.1216 0.5340 -0.0799 0.111 Uiso 1 1 calc R C 1
H6B H 0.0661 0.5812 -0.1158 0.111 Uiso 1 1 calc R C 1
C7 C 0.1312(10) 0.5279(10) -0.1778(8) 0.165(8) Uani 0.50 1 d PD A 1
H7A H 0.0888 0.5199 -0.2145 0.199 Uiso 0.50 1 calc PR A 1
H7B H 0.1921 0.5920 -0.1817 0.199 Uiso 0.50 1 calc PR A 1
C7' C 0.1312(10) 0.5279(10) -0.1778(8) 0.165(8) Uani 0.50 1 d PDU A 2
H7' H 0.0771 0.5037 -0.2096 0.199 Uiso 0.50 1 calc PR A 2
C8 C -0.0818(6) 0.6562(7) -0.0604(5) 0.060(2) Uani 1 1 d . A .
C9 C -0.0262(7) 0.7547(7) -0.0925(5) 0.079(3) Uani 1 1 d D . .
C10 C -0.0355(12) 0.7394(9) -0.1637(6) 0.168(7) Uani 1 1 d D A .
H10A H -0.1044 0.7104 -0.1760 0.253 Uiso 1 1 calc R . .
H10B H -0.0113 0.6952 -0.1759 0.253 Uiso 1 1 calc R . .
H10C H 0.0033 0.8025 -0.1850 0.253 Uiso 1 1 calc R . .
C11 C 0.0772(7) 0.7987(9) -0.0719(8) 0.185(10) Uani 1 1 d D A .
H11A H 0.1022 0.7551 -0.0833 0.278 Uiso 1 1 calc R . .
H11B H 0.0810 0.8080 -0.0260 0.278 Uiso 1 1 calc R . .
H11C H 0.1166 0.8622 -0.0927 0.278 Uiso 1 1 calc R . .
C12 C -0.0675(8) 0.8204(7) -0.0783(7) 0.137(6) Uani 1 1 d D A .
H12A H -0.1356 0.7890 -0.0927 0.205 Uiso 1 1 calc R . .
H12B H -0.0288 0.8830 -0.1003 0.205 Uiso 1 1 calc R . .
H12C H -0.0649 0.8320 -0.0327 0.205 Uiso 1 1 calc R . .
C13 C -0.0286(7) 0.5657(5) 0.0803(5) 0.054(2) Uani 1 1 d . A .
C14 C 0.0566(6) 0.6049(6) 0.1269(4) 0.071(3) Uani 1 1 d D . .
C15 C 0.0770(10) 0.5222(8) 0.1433(6) 0.135(6) Uani 1 1 d D A .
H15A H 0.1314 0.5463 0.1734 0.203 Uiso 1 1 calc R . .
H15B H 0.0943 0.4998 0.1048 0.203 Uiso 1 1 calc R . .
H15C H 0.0183 0.4676 0.1622 0.203 Uiso 1 1 calc R . .
C16 C 0.1479(8) 0.6891(9) 0.0945(7) 0.157(6) Uani 1 1 d D A .
H16A H 0.1352 0.7423 0.0842 0.235 Uiso 1 1 calc R . .
H16B H 0.1621 0.6648 0.0557 0.235 Uiso 1 1 calc R . .
H16C H 0.2041 0.7136 0.1231 0.235 Uiso 1 1 calc R . .
C17 C 0.0352(8) 0.6439(9) 0.1868(5) 0.111(4) Uani 1 1 d D A .
H17A H 0.0232 0.6974 0.1760 0.166 Uiso 1 1 calc R . .
H17B H 0.0914 0.6682 0.2154 0.166 Uiso 1 1 calc R . .
H17C H -0.0229 0.5912 0.2075 0.166 Uiso 1 1 calc R . .
C18 C -0.2328(7) 0.6606(8) 0.1598(6) 0.063(2) Uani 1 1 d . A .
C19 C -0.1968(6) 0.7648(7) 0.1845(5) 0.085(4) Uani 1 1 d D . .
C20 C -0.0932(8) 0.8238(8) 0.1686(8) 0.168(8) Uani 1 1 d D A .
H20A H -0.0569 0.7955 0.1885 0.252 Uiso 1 1 calc R . .
H20B H -0.0679 0.8908 0.1838 0.252 Uiso 1 1 calc R . .
H20C H -0.0853 0.8246 0.1227 0.252 Uiso 1 1 calc R . .
C21 C -0.2578(11) 0.7988(9) 0.1577(10) 0.277(17) Uani 1 1 d D A .
H21A H -0.3259 0.7554 0.1706 0.415 Uiso 1 1 calc R . .
H21B H -0.2533 0.7989 0.1116 0.415 Uiso 1 1 calc R . .
H21C H -0.2360 0.8655 0.1726 0.415 Uiso 1 1 calc R . .
C22 C -0.2027(13) 0.7642(11) 0.2558(7) 0.219(11) Uani 1 1 d D A .
H22A H -0.1596 0.7422 0.2735 0.328 Uiso 1 1 calc R . .
H22B H -0.2703 0.7196 0.2691 0.328 Uiso 1 1 calc R . .
H22C H -0.1821 0.8305 0.2709 0.328 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 O1 91.0(2) 3_455 . ?
O1 Fe1 O1 91.0(2) 3_455 2_565 ?
O1 Fe1 O1 91.0(2) . 2_565 ?
O1 Fe1 O2 100.2(2) 3_455 . ?
O1 Fe1 O2 78.5(2) . . ?
O1 Fe1 O2 164.7(2) 2_565 . ?
O1 Fe1 O2 78.5(2) 3_455 3_455 ?
O1 Fe1 O2 164.7(2) . 3_455 ?
O1 Fe1 O2 100.2(2) 2_565 3_455 ?
O2 Fe1 O2 92.3(2) . 3_455 ?
O1 Fe1 O2 164.7(2) 3_455 2_565 ?
O1 Fe1 O2 100.2(2) . 2_565 ?
O1 Fe1 O2 78.5(2) 2_565 2_565 ?
O2 Fe1 O2 92.3(2) . 2_565 ?
O2 Fe1 O2 92.3(2) 3_455 2_565 ?
O1 Fe1 Fe3 38.64(14) 3_455 3_455 ?
O1 Fe1 Fe3 129.49(16) . 3_455 ?
O1 Fe1 Fe3 87.55(14) 2_565 3_455 ?
O2 Fe1 Fe3 107.71(16) . 3_455 ?
O2 Fe1 Fe3 41.82(15) 3_455 3_455 ?
O2 Fe1 Fe3 128.65(17) 2_565 3_455 ?
O1 Fe1 Fe3 87.55(14) 3_455 . ?
O1 Fe1 Fe3 38.64(14) . . ?
O1 Fe1 Fe3 129.49(16) 2_565 . ?
O2 Fe1 Fe3 41.82(15) . . ?
O2 Fe1 Fe3 128.65(17) 3_455 . ?
O2 Fe1 Fe3 107.71(16) 2_565 . ?
Fe3 Fe1 Fe3 118.798(16) 3_455 . ?
O1 Fe1 Fe3 129.49(16) 3_455 2_565 ?
O1 Fe1 Fe3 87.55(14) . 2_565 ?
O1 Fe1 Fe3 38.64(14) 2_565 2_565 ?
O2 Fe1 Fe3 128.65(16) . 2_565 ?
O2 Fe1 Fe3 107.71(16) 3_455 2_565 ?
O2 Fe1 Fe3 41.82(15) 2_565 2_565 ?
Fe3 Fe1 Fe3 118.798(16) 3_455 2_565 ?
Fe3 Fe1 Fe3 118.798(16) . 2_565 ?
O1 Fe2 O3 95.3(2) . 2_565 ?
O1 Fe2 O8 96.8(2) . . ?
O3 Fe2 O8 91.1(2) 2_565 . ?
O1 Fe2 O9 174.7(2) . . ?
O3 Fe2 O9 89.5(2) 2_565 . ?
O8 Fe2 O9 85.6(2) . . ?
O1 Fe2 O11 91.9(2) . . ?
O3 Fe2 O11 95.8(2) 2_565 . ?
O8 Fe2 O11 168.4(2) . . ?
O9 Fe2 O11 85.2(2) . . ?
O1 Fe2 O6 91.2(2) . . ?
O3 Fe2 O6 173.5(2) 2_565 . ?
O8 Fe2 O6 88.7(2) . . ?
O9 Fe2 O6 84.0(2) . . ?
O11 Fe2 O6 83.4(2) . . ?
O1 Fe3 O2 81.2(2) . . ?
O1 Fe3 O3 97.4(2) . . ?
O2 Fe3 O3 94.8(2) . . ?
O1 Fe3 O5 101.2(2) . . ?
O2 Fe3 O5 176.3(2) . . ?
O3 Fe3 O5 87.7(2) . . ?
O1 Fe3 O7 97.1(2) . . ?
O2 Fe3 O7 92.2(2) . . ?
O3 Fe3 O7 164.8(2) . . ?
O5 Fe3 O7 84.7(2) . . ?
O1 Fe3 N1 160.6(3) . . ?
O2 Fe3 N1 80.0(3) . . ?
O3 Fe3 N1 79.8(2) . . ?
O5 Fe3 N1 97.8(3) . . ?
O7 Fe3 N1 88.2(3) . . ?
O1 Fe3 Fe1 41.31(16) . . ?
O2 Fe3 Fe1 41.89(15) . . ?
O3 Fe3 Fe1 88.00(15) . . ?
O5 Fe3 Fe1 141.15(18) . . ?
O7 Fe3 Fe1 106.09(18) . . ?
N1 Fe3 Fe1 119.3(2) . . ?
Fe2 O1 Fe3 119.5(2) . . ?
Fe2 O1 Fe1 134.9(3) . . ?
Fe3 O1 Fe1 100.1(2) . . ?
C2 O2 Fe3 116.3(5) . . ?
C2 O2 Fe1 135.7(6) . . ?
Fe3 O2 Fe1 96.3(2) . . ?
C5 O3 Fe2 120.4(5) . 3_455 ?
C5 O3 Fe3 111.1(5) . . ?
Fe2 O3 Fe3 128.2(2) 3_455 . ?
C13 O5 Fe3 128.0(6) . . ?
C13 O6 Fe2 129.2(6) . . ?
C8 O7 Fe3 126.0(6) . . ?
C8 O8 Fe2 134.4(6) . . ?
C18 O9 Fe2 136.5(6) . . ?
C6 N1 C4 114.0(8) . . ?
C6 N1 C3 107.9(8) . . ?
C4 N1 C3 111.6(8) . . ?
C6 N1 Fe3 114.1(6) . . ?
C4 N1 Fe3 105.9(6) . . ?
C3 N1 Fe3 102.7(5) . . ?
O2 C2 C1 115.6(14) . . ?
O2 C2 C3 108.7(8) . . ?
C1 C2 C3 107.7(11) . . ?
C2 C3 N1 108.7(8) . . ?
N1 C4 C5 111.6(8) . . ?
O3 C5 C4 107.5(7) . . ?
N1 C6 C7 116.7(9) . . ?
O4 C7 C6 109.5(12) . . ?
O7 C8 O8 124.9(8) . . ?
O7 C8 C9 119.0(9) . . ?
O8 C8 C9 116.1(9) . . ?
C11 C9 C12 111.8(8) . . ?
C11 C9 C8 106.6(8) . . ?
C12 C9 C8 113.0(9) . . ?
C11 C9 C10 111.2(9) . . ?
C12 C9 C10 105.5(8) . . ?
C8 C9 C10 108.8(9) . . ?
O5 C13 O6 124.8(8) . . ?
O5 C13 C14 117.5(8) . . ?
O6 C13 C14 117.6(8) . . ?
C17 C14 C13 112.0(7) . . ?
C17 C14 C15 109.9(8) . . ?
C13 C14 C15 108.6(8) . . ?
C17 C14 C16 108.8(7) . . ?
C13 C14 C16 108.2(8) . . ?
C15 C14 C16 109.3(8) . . ?
O9 C18 O10 123.0(9) . . ?
O9 C18 C19 117.0(10) . . ?
O10 C18 C19 120.0(9) . . ?
C21 C19 C20 114.6(10) . . ?
C21 C19 C22 110.3(10) . . ?
C20 C19 C22 106.3(9) . . ?
C21 C19 C18 107.9(8) . . ?
C20 C19 C18 107.5(8) . . ?
C22 C19 C18 110.2(10) . . ?
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 O1 1.996(5) 3_455 ?
Fe1 O1 1.996(5) . ?
Fe1 O1 1.996(5) 2_565 ?
Fe1 O2 2.000(5) . ?
Fe1 O2 2.000(5) 3_455 ?
Fe1 O2 2.000(5) 2_565 ?
Fe1 Fe3 2.9775(12) 3_455 ?
Fe1 Fe3 2.9775(12) . ?
Fe1 Fe3 2.9775(12) 2_565 ?
Fe2 O1 1.852(5) . ?
Fe2 O3 1.988(5) 2_565 ?
Fe2 O8 2.026(6) . ?
Fe2 O9 2.038(6) . ?
Fe2 O11 2.091(5) . ?
Fe2 O6 2.102(5) . ?
Fe3 O1 1.888(5) . ?
Fe3 O2 1.997(5) . ?
Fe3 O3 2.006(5) . ?
Fe3 O5 2.017(6) . ?
Fe3 O7 2.052(6) . ?
Fe3 N1 2.250(7) . ?
O2 C2 1.386(11) . ?
O3 C5 1.436(9) . ?
O3 Fe2 1.988(5) 3_455 ?
O4 C7 1.409(15) . ?
O5 C13 1.254(10) . ?
O6 C13 1.258(10) . ?
O7 C8 1.241(11) . ?
O8 C8 1.297(10) . ?
O9 C18 1.244(11) . ?
O10 C18 1.253(11) . ?
N1 C6 1.486(12) . ?
N1 C4 1.486(12) . ?
N1 C3 1.507(12) . ?
C1 C2 1.495(16) . ?
C2 C3 1.502(12) . ?
C4 C5 1.497(13) . ?
C6 C7 1.553(14) . ?
C8 C9 1.510(12) . ?
C9 C11 1.482(11) . ?
C9 C12 1.503(11) . ?
C9 C10 1.523(12) . ?
C13 C14 1.527(12) . ?
C14 C17 1.519(11) . ?
C14 C15 1.530(11) . ?
C14 C16 1.548(11) . ?
C18 C19 1.536(13) . ?
C19 C21 1.432(12) . ?
C19 C20 1.459(11) . ?
C19 C22 1.513(13) . ?
