#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003618.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_7003618
loop_
_publ_author_name
'Gass, Ian A.'
'Milios, Constantinos J.'
'Collins, Anna'
'White, Fraser J.'
'Budd, Laura'
'Parsons, Simon'
'Murrie, Mark'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
_publ_section_title
;
 Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2043
_journal_page_last               2053
_journal_paper_doi               10.1039/b717534e
_journal_year                    2008
_chemical_compound_source        'Ian Gass'
_chemical_formula_moiety         'C57 H87 Fe8 N7 O27, 3(C H4 O)'
_chemical_formula_sum            'C60 H99 Fe8 N7 O30'
_chemical_formula_weight         1845.26
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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            6
_cell_length_a                   23.3194(7)
_cell_length_b                   23.3194(7)
_cell_length_c                   23.8317(17)
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.64
_cell_volume                     11223.3(9)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50293
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2006/1'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5736
_exptl_crystal_recrystallization_method 'Slow evaporation of MeOH solution'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.65(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0448
_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)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2785
_reflns_number_total             3586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717534e.txt
_cod_data_source_block           eb6102
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7003618
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'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 1.0000 1.0000 0.46825(8) 0.0277(5) Uani 1 3 d S . .
Fe2 Fe 0.86076(5) 0.88194(5) 0.44067(4) 0.0287(3) Uani 1 1 d . . .
Fe3 Fe 1.13158(5) 1.12218(5) 0.37334(4) 0.0293(3) Uani 1 1 d . . .
Fe4 Fe 1.0000 1.0000 0.34838(8) 0.0277(5) Uani 1 3 d S . .
O11 O 0.7964(2) 0.8122(2) 0.4883(2) 0.0327(12) Uani 1 1 d . . .
C11 C 0.7755(4) 0.8179(4) 0.5381(4) 0.0386(19) Uani 1 1 d . . .
N12 N 1.0000 1.0000 0.5926(4) 0.040(3) Uani 1 3 d S . .
N13 N 1.2159(3) 1.1452(3) 0.3146(2) 0.0335(15) Uani 1 1 d . . .
O14 O 1.0323(2) 0.9555(2) 0.40668(19) 0.0290(11) Uani 1 1 d . . .
O16 O 1.1203(2) 1.1886(2) 0.32265(19) 0.0344(12) Uani 1 1 d . . .
C16 C 0.7822(3) 0.8698(4) 0.3344(3) 0.0346(18) Uani 1 1 d . . .
C21 C 0.7659(4) 0.8726(4) 0.5533(3) 0.0345(18) Uani 1 1 d . . .
C22 C 0.9459(4) 0.9328(4) 0.6011(3) 0.049(2) Uani 1 1 d . . .
H22A H 0.9043 0.9333 0.6080 0.059 Uiso 1 1 calc R . .
H22B H 0.9551 0.9132 0.6343 0.059 Uiso 1 1 calc R . .
C23 C 1.1838(4) 1.1180(4) 0.2598(3) 0.0377(19) Uani 1 1 d . . .
H23A H 1.2152 1.1135 0.2347 0.045 Uiso 1 1 calc R . .
H23B H 1.1716 1.1487 0.2419 0.045 Uiso 1 1 calc R . .
C24 C 0.8616(4) 0.7512(4) 0.3386(4) 0.043(2) Uani 1 1 d . . .
H24A H 0.8391 0.7031 0.3311 0.051 Uiso 1 1 calc R . .
H24B H 0.8354 0.7691 0.3208 0.051 Uiso 1 1 calc R . .
C25 C 1.2627(4) 1.2182(4) 0.3123(4) 0.041(2) Uani 1 1 d . . .
H25A H 1.2858 1.2326 0.3488 0.049 Uiso 1 1 calc R . .
H25B H 1.2367 1.2408 0.3072 0.049 Uiso 1 1 calc R . .
O26 O 0.7952(2) 0.8461(2) 0.3759(2) 0.0332(12) Uani 1 1 d . . .
C26 C 0.7286(4) 0.8245(4) 0.2952(4) 0.051(2) Uani 1 1 d . . .
H26A H 0.7453 0.8335 0.2566 0.077 Uiso 1 1 calc R . .
H26B H 0.6909 0.8319 0.2985 0.077 Uiso 1 1 calc R . .
H26C H 0.7145 0.7785 0.3048 0.077 Uiso 1 1 calc R . .
C31 C 0.7460(4) 0.8750(4) 0.6079(3) 0.045(2) Uani 1 1 d . . .
H31 H 0.7413 0.9116 0.6187 0.053 Uiso 1 1 calc R . .
C32 C 0.9386(4) 0.8919(4) 0.5496(3) 0.0337(18) Uani 1 1 d . . .
H32A H 0.9792 0.8890 0.5444 0.040 Uiso 1 1 calc R . .
H32B H 0.9008 0.8465 0.5547 0.040 Uiso 1 1 calc R . .
C33 C 1.1218(4) 1.0504(4) 0.2679(3) 0.041(2) Uani 1 1 d . . .
H33A H 1.0960 1.0361 0.2326 0.050 Uiso 1 1 calc R . .
H33B H 1.1344 1.0170 0.2782 0.050 Uiso 1 1 calc R . .
C34 C 0.8653(4) 0.7632(4) 0.4013(3) 0.0333(18) Uani 1 1 d . . .
H34A H 0.8203 0.7446 0.4172 0.040 Uiso 1 1 calc R . .
H34B H 0.8876 0.7416 0.4199 0.040 Uiso 1 1 calc R . .
C35 C 1.3138(4) 1.2405(4) 0.2666(4) 0.049(2) Uani 1 1 d . . .
H35A H 1.3411 1.2192 0.2713 0.058 Uiso 1 1 calc R . .
H35B H 1.2919 1.2278 0.2295 0.058 Uiso 1 1 calc R . .
C41 C 0.7330(4) 0.8262(4) 0.6468(3) 0.050(2) Uani 1 1 d . . .
H41 H 0.7201 0.8295 0.6839 0.060 Uiso 1 1 calc R . .
O42 O 0.9280(2) 0.9203(2) 0.50214(18) 0.0287(12) Uani 1 1 d . . .
O43 O 1.0834(2) 1.0559(2) 0.31117(19) 0.0304(13) Uani 1 1 d . . .
O44 O 0.9014(2) 0.8316(2) 0.40973(19) 0.0299(12) Uani 1 1 d . . .
O45 O 1.3545(3) 1.3107(3) 0.2701(3) 0.0564(16) Uani 1 1 d . . .
H45 H 1.3833 1.3240 0.2447 0.085 Uiso 1 1 calc R . .
C51 C 0.7391(4) 0.7718(4) 0.6309(4) 0.054(2) Uani 1 1 d . . .
H51 H 0.7279 0.7365 0.6564 0.065 Uiso 1 1 calc R . .
C61 C 0.7606(4) 0.7698(4) 0.5794(3) 0.045(2) Uani 1 1 d . . .
H61 H 0.7663 0.7333 0.5703 0.054 Uiso 1 1 calc R . .
O211 O 1.1689(2) 1.1911(3) 0.4297(2) 0.0362(12) Uani 1 1 d . . .
N211 N 0.8070(3) 0.9319(3) 0.4672(3) 0.0339(15) Uani 1 1 d . . .
C211 C 0.7730(4) 0.9233(4) 0.5119(3) 0.0374(19) Uani 1 1 d . . .
C221 C 0.7394(4) 0.9640(4) 0.5237(3) 0.0385(19) Uani 1 1 d . . .
H22C H 0.7210 0.9701 0.4882 0.046 Uiso 1 1 calc R . .
H22D H 0.7021 0.9392 0.5499 0.046 Uiso 1 1 calc R . .
C231 C 0.7860(4) 1.0311(4) 0.5484(4) 0.049(2) Uani 1 1 d . . .
H23C H 0.7620 1.0550 0.5550 0.073 Uiso 1 1 calc R . .
H23D H 0.8226 1.0564 0.5223 0.073 Uiso 1 1 calc R . .
H23E H 0.8036 1.0255 0.5841 0.073 Uiso 1 1 calc R . .
O1S O 0.7768(5) 1.1153(5) 0.7197(4) 0.058(4) Uiso 0.556(14) 1 d PD A 1
H1S H 0.7631 1.1226 0.7500 0.087 Uiso 0.556(14) 1 d PR A 1
C2S C 0.7471(6) 1.0472(5) 0.7104(4) 0.109(3) Uiso 0.556(14) 1 d PD A 1
H2S1 H 0.7802 1.0333 0.7140 0.164 Uiso 0.556(14) 1 d PR A 1
H2S2 H 0.7278 1.0365 0.6726 0.164 Uiso 0.556(14) 1 d PR A 1
H2S3 H 0.7121 1.0239 0.7383 0.164 Uiso 0.556(14) 1 d PR A 1
O1S' O 0.7471(6) 1.0472(5) 0.7104(4) 0.109(3) Uiso 0.444(14) 1 d PD A 2
H1S' H 0.7362 1.0338 0.7435 0.164 Uiso 0.444(14) 1 d PR A 2
C2S' C 0.7217(10) 0.9921(9) 0.6751(7) 0.059(7) Uiso 0.444(14) 1 d PD A 2
H2S4 H 0.7456(10) 1.0018(9) 0.6463(7) 0.088 Uiso 0.444(14) 1 d PRD A 2
H2S5 H 0.6828(10) 0.9812(9) 0.6657(7) 0.088 Uiso 0.444(14) 1 d PRD A 2
H2S6 H 0.7217(10) 0.9604(9) 0.6918(7) 0.088 Uiso 0.444(14) 1 d PRD A 2
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
O42 Fe1 O42 104.06(16) 2_765 3_675 ?
O42 Fe1 O42 104.06(16) 2_765 . ?
O42 Fe1 O42 104.06(16) 3_675 . ?
O42 Fe1 O14 155.1(2) 2_765 3_675 ?
O42 Fe1 O14 99.56(19) 3_675 3_675 ?
O42 Fe1 O14 77.18(18) . 3_675 ?
O42 Fe1 O14 77.18(18) 2_765 . ?
O42 Fe1 O14 155.1(2) 3_675 . ?
O42 Fe1 O14 99.56(19) . . ?
O14 Fe1 O14 78.2(2) 3_675 . ?
O42 Fe1 O14 99.56(19) 2_765 2_765 ?
O42 Fe1 O14 77.18(18) 3_675 2_765 ?
O42 Fe1 O14 155.1(2) . 2_765 ?
O14 Fe1 O14 78.2(2) 3_675 2_765 ?
O14 Fe1 O14 78.2(2) . 2_765 ?
O42 Fe1 Fe4 114.46(14) 2_765 . ?
O42 Fe1 Fe4 114.46(14) 3_675 . ?
O42 Fe1 Fe4 114.46(14) . . ?
O14 Fe1 Fe4 46.71(13) 3_675 . ?
O14 Fe1 Fe4 46.71(13) . . ?
O14 Fe1 Fe4 46.71(13) 2_765 . ?
O11 Fe2 O14 164.9(2) . 3_675 ?
O11 Fe2 O44 96.9(2) . . ?
O14 Fe2 O44 96.82(19) 3_675 . ?
O11 Fe2 O42 92.9(2) . . ?
O14 Fe2 O42 80.25(19) 3_675 . ?
O44 Fe2 O42 92.1(2) . . ?
O11 Fe2 O26 89.6(2) . . ?
O14 Fe2 O26 97.35(19) 3_675 . ?
O44 Fe2 O26 87.60(19) . . ?
O42 Fe2 O26 177.5(2) . . ?
O11 Fe2 N211 82.4(2) . . ?
O14 Fe2 N211 84.7(2) 3_675 . ?
O44 Fe2 N211 173.3(2) . . ?
O42 Fe2 N211 94.6(2) . . ?
O26 Fe2 N211 85.7(2) . . ?
O14 Fe3 O211 94.7(2) 2_765 . ?
O14 Fe3 O44 98.1(2) 2_765 2_765 ?
O211 Fe3 O44 93.1(2) . 2_765 ?
O14 Fe3 O43 81.5(2) 2_765 . ?
O211 Fe3 O43 171.1(2) . . ?
O44 Fe3 O43 95.5(2) 2_765 . ?
O14 Fe3 O16 99.0(2) 2_765 . ?
O211 Fe3 O16 87.5(2) . . ?
O44 Fe3 O16 162.73(19) 2_765 . ?
O43 Fe3 O16 85.13(19) . . ?
O14 Fe3 N13 160.3(2) 2_765 . ?
O211 Fe3 N13 104.9(2) . . ?
O44 Fe3 N13 79.9(2) 2_765 . ?
O43 Fe3 N13 79.2(2) . . ?
O16 Fe3 N13 83.2(2) . . ?
O43 Fe4 O43 100.59(19) 3_675 2_765 ?
O43 Fe4 O43 100.59(19) 3_675 . ?
O43 Fe4 O43 100.59(19) 2_765 . ?
O43 Fe4 O14 160.3(2) 3_675 2_765 ?
O43 Fe4 O14 98.60(19) 2_765 2_765 ?
O43 Fe4 O14 79.97(18) . 2_765 ?
O43 Fe4 O14 79.97(18) 3_675 . ?
O43 Fe4 O14 160.3(2) 2_765 . ?
O43 Fe4 O14 98.60(19) . . ?
O14 Fe4 O14 80.51(19) 2_765 . ?
O43 Fe4 O14 98.60(19) 3_675 3_675 ?
O43 Fe4 O14 79.97(18) 2_765 3_675 ?
O43 Fe4 O14 160.3(2) . 3_675 ?
O14 Fe4 O14 80.51(19) 2_765 3_675 ?
O14 Fe4 O14 80.51(19) . 3_675 ?
O43 Fe4 Fe1 117.33(15) 3_675 . ?
O43 Fe4 Fe1 117.33(15) 2_765 . ?
O43 Fe4 Fe1 117.33(15) . . ?
O14 Fe4 Fe1 48.26(13) 2_765 . ?
O14 Fe4 Fe1 48.26(13) . . ?
O14 Fe4 Fe1 48.26(13) 3_675 . ?
C11 O11 Fe2 128.0(5) . . ?
O11 C11 C61 120.7(7) . . ?
O11 C11 C21 123.0(7) . . ?
C61 C11 C21 116.3(8) . . ?
C22 N12 C22 118.1(3) . 2_765 ?
C22 N12 C22 118.1(3) . 3_675 ?
C22 N12 C22 118.1(3) 2_765 3_675 ?
C23 N13 C24 113.3(6) . 2_765 ?
C23 N13 C25 112.4(6) . . ?
C24 N13 C25 110.8(6) 2_765 . ?
C23 N13 Fe3 104.6(4) . . ?
C24 N13 Fe3 105.0(4) 2_765 . ?
C25 N13 Fe3 110.4(4) . . ?
Fe3 O14 Fe2 111.6(2) 3_675 2_765 ?
Fe3 O14 Fe4 97.6(2) 3_675 . ?
Fe2 O14 Fe4 135.0(3) 2_765 . ?
Fe3 O14 Fe1 132.7(2) 3_675 . ?
Fe2 O14 Fe1 98.02(19) 2_765 . ?
Fe4 O14 Fe1 85.03(16) . . ?
C16 O16 Fe3 126.7(4) 3_675 . ?
O26 C16 O16 124.5(6) . 2_765 ?
O26 C16 C26 119.2(7) . . ?
O16 C16 C26 116.4(7) 2_765 . ?
C31 C21 C11 118.1(7) . . ?
C31 C21 C211 119.8(7) . . ?
C11 C21 C211 122.0(7) . . ?
N12 C22 C32 109.2(7) . . ?
N12 C22 H22A 109.8 . . ?
C32 C22 H22A 109.8 . . ?
N12 C22 H22B 109.8 . . ?
C32 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N13 C23 C33 110.2(6) . . ?
N13 C23 H23A 109.6 . . ?
C33 C23 H23A 109.6 . . ?
N13 C23 H23B 109.6 . . ?
C33 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N13 C24 C34 109.7(6) 3_675 . ?
N13 C24 H24A 109.7 3_675 . ?
C34 C24 H24A 109.7 . . ?
N13 C24 H24B 109.7 3_675 . ?
C34 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N13 C25 C35 115.0(7) . . ?
N13 C25 H25A 108.5 . . ?
C35 C25 H25A 108.5 . . ?
N13 C25 H25B 108.5 . . ?
C35 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C16 O26 Fe2 136.1(5) . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C41 C31 C21 122.5(7) . . ?
C41 C31 H31 118.8 . . ?
C21 C31 H31 118.8 . . ?
O42 C32 C22 110.6(6) . . ?
O42 C32 H32A 109.5 . . ?
C22 C32 H32A 109.5 . . ?
O42 C32 H32B 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O43 C33 C23 108.3(6) . . ?
O43 C33 H33A 110.0 . . ?
C23 C33 H33A 110.0 . . ?
O43 C33 H33B 110.0 . . ?
C23 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O44 C34 C24 107.4(6) . . ?
O44 C34 H34A 110.2 . . ?
C24 C34 H34A 110.2 . . ?
O44 C34 H34B 110.2 . . ?
C24 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O45 C35 C25 108.3(7) . . ?
O45 C35 H35A 110.0 . . ?
C25 C35 H35A 110.0 . . ?
O45 C35 H35B 110.0 . . ?
C25 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C31 C41 C51 119.0(8) . . ?
C31 C41 H41 120.5 . . ?
C51 C41 H41 120.5 . . ?
C32 O42 Fe1 121.0(4) . . ?
C32 O42 Fe2 131.9(4) . . ?
Fe1 O42 Fe2 103.4(2) . . ?
C33 O43 Fe4 138.0(4) . . ?
C33 O43 Fe3 117.8(4) . . ?
Fe4 O43 Fe3 99.6(2) . . ?
C34 O44 Fe2 122.4(4) . . ?
C34 O44 Fe3 109.3(4) . 3_675 ?
Fe2 O44 Fe3 127.4(2) . 3_675 ?
C35 O45 H45 109.5 . . ?
C61 C51 C41 119.5(8) . . ?
C61 C51 H51 120.3 . . ?
C41 C51 H51 120.3 . . ?
C51 C61 C11 124.5(8) . . ?
C51 C61 H61 117.8 . . ?
C11 C61 H61 117.8 . . ?
N211 O211 Fe3 116.4(4) 3_675 . ?
C211 N211 O211 115.9(6) . 2_765 ?
C211 N211 Fe2 129.1(5) . . ?
O211 N211 Fe2 114.9(4) 2_765 . ?
N211 C211 C21 119.4(7) . . ?
N211 C211 C221 121.6(7) . . ?
C21 C211 C221 119.0(7) . . ?
C231 C221 C211 112.9(7) . . ?
C231 C221 H22C 109.0 . . ?
C211 C221 H22C 109.0 . . ?
C231 C221 H22D 109.0 . . ?
C211 C221 H22D 109.0 . . ?
H22C C221 H22D 107.8 . . ?
C221 C231 H23C 109.5 . . ?
C221 C231 H23D 109.5 . . ?
H23C C231 H23D 109.5 . . ?
C221 C231 H23E 109.5 . . ?
H23C C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
O1S C2S H2S1 109.6 . . ?
O1S C2S H2S2 109.8 . . ?
H2S1 C2S H2S2 109.5 . . ?
O1S C2S H2S3 109.0 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C2S H1S' 99.1 . . ?
H2S1 C2S H1S' 86.4 . . ?
H2S2 C2S H1S' 138.9 . . ?
H2S3 C2S H1S' 31.0 . . ?
H2S1 C2S' H2S2 76.0 . . ?
H2S4 C2S' H2S5 109.5 . . ?
H2S4 C2S' H2S6 109.5 . . ?
H2S5 C2S' H2S6 109.5 . . ?
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 O42 1.951(5) 2_765 ?
Fe1 O42 1.951(5) 3_675 ?
Fe1 O42 1.951(5) . ?
Fe1 O14 2.140(5) 3_675 ?
Fe1 O14 2.140(5) . ?
Fe1 O14 2.140(5) 2_765 ?
Fe1 Fe4 2.857(2) . ?
Fe2 O11 1.936(5) . ?
Fe2 O14 1.966(5) 3_675 ?
Fe2 O44 1.984(5) . ?
Fe2 O42 2.000(5) . ?
Fe2 O26 2.034(5) . ?
Fe2 N211 2.188(6) . ?
Fe3 O14 1.930(5) 2_765 ?
Fe3 O211 1.936(5) . ?
Fe3 O44 2.007(5) 2_765 ?
Fe3 O43 2.028(5) . ?
Fe3 O16 2.083(5) . ?
Fe3 N13 2.250(6) . ?
Fe4 O43 1.931(5) 3_675 ?
Fe4 O43 1.931(5) 2_765 ?
Fe4 O43 1.931(5) . ?
Fe4 O14 2.087(5) 2_765 ?
Fe4 O14 2.087(5) . ?
Fe4 O14 2.087(5) 3_675 ?
O11 C11 1.313(10) . ?
C11 C61 1.400(11) . ?
C11 C21 1.449(10) . ?
N12 C22 1.453(8) . ?
N12 C22 1.453(8) 2_765 ?
N12 C22 1.453(8) 3_675 ?
N13 C23 1.481(9) . ?
N13 C24 1.483(9) 2_765 ?
N13 C25 1.494(9) . ?
O14 Fe3 1.930(5) 3_675 ?
O14 Fe2 1.966(5) 2_765 ?
O16 C16 1.281(8) 3_675 ?
C16 O26 1.242(9) . ?
C16 O16 1.281(8) 2_765 ?
C16 C26 1.493(10) . ?
C21 C31 1.391(10) . ?
C21 C211 1.483(10) . ?
C22 C32 1.511(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C33 1.528(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N13 1.483(9) 3_675 ?
C24 C34 1.513(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C35 1.501(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C41 1.379(12) . ?
C31 H31 0.9500 . ?
C32 O42 1.393(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O43 1.414(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O44 1.397(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O45 1.427(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C41 C51 1.399(12) . ?
C41 H41 0.9500 . ?
O44 Fe3 2.007(5) 3_675 ?
O45 H45 0.8400 . ?
C51 C61 1.335(11) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
O211 N211 1.378(7) 3_675 ?
N211 C211 1.282(9) . ?
N211 O211 1.378(7) 2_765 ?
C211 C221 1.530(11) . ?
C221 C231 1.509(11) . ?
C221 H22C 0.9900 . ?
C221 H22D 0.9900 . ?
C231 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
O1S C2S 1.398(11) . ?
O1S H1S 0.8409 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O1S' H1S' 0.8395 . ?
C2S' H2S4 0.8400 . ?
C2S' H2S5 0.8400 . ?
C2S' H2S6 0.8400 . ?
