#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311728.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_4311728
loop_
_publ_author_name
'Evan M. Rumberger'
'Lev N. Zakharov'
'Arnold L. Rheingold'
'David N. Hendrickson'
_publ_section_title
;
 Synthesis and Magnetic Properties of Wheel-Shaped [Mn12] and [Fe6]
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6531
_journal_page_last               6533
_journal_paper_doi               10.1021/ic0488886
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H98 F6 Fe6 N6 O18'
_chemical_formula_weight         1400.34
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                114.095(2)
_cell_angle_beta                 98.170(3)
_cell_angle_gamma                102.634(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6256(14)
_cell_length_b                   13.532(2)
_cell_length_c                   15.233(2)
_cell_measurement_reflns_used    7588
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1529.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      213(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11012
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0436
_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)+(0.0622P)²+0.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                6027
_reflns_number_total             6878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488886si20040813_121651_2.cif
_cod_data_source_block           hen105
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               4311728
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87213(4) 0.73958(3) -0.05493(3) 0.02557(10) Uani 1 1 d . . .
Fe2 Fe 0.99117(5) 0.92517(3) 0.16902(3) 0.02704(11) Uani 1 1 d . . .
Fe3 Fe 1.14411(4) 1.18155(3) 0.22199(3) 0.02633(11) Uani 1 1 d . . .
O1 O 0.7799(2) 0.83904(15) -0.10146(13) 0.0276(4) Uani 1 1 d . . .
O2 O 0.8035(2) 0.79385(16) 0.07257(14) 0.0309(4) Uani 1 1 d . . .
O3 O 1.0700(2) 0.85898(16) 0.04533(13) 0.0278(4) Uani 1 1 d . . .
O4 O 1.1978(2) 1.05779(16) 0.24286(14) 0.0315(4) Uani 1 1 d . . .
O5 O 0.9320(2) 1.05202(15) 0.15417(13) 0.0284(4) Uani 1 1 d . . .
O6 O 1.0618(2) 1.28676(16) 0.17883(14) 0.0301(4) Uani 1 1 d . . .
N1 N 0.6046(3) 0.64230(19) -0.10657(17) 0.0333(5) Uani 1 1 d . . .
N2 N 1.1632(3) 0.8469(2) 0.21872(17) 0.0329(5) Uani 1 1 d . . .
N3 N 0.9942(3) 1.2436(2) 0.32875(17) 0.0354(5) Uani 1 1 d . . .
F1 F 0.9227(2) 0.61074(15) -0.05481(13) 0.0415(4) Uani 1 1 d . . .
F2 F 0.9006(2) 0.93679(15) 0.27644(13) 0.0431(4) Uani 1 1 d . . .
F3 F 1.3363(2) 1.29031(14) 0.31742(12) 0.0404(4) Uani 1 1 d . . .
C1 C 0.3944(6) 0.4538(4) -0.2333(4) 0.0660(12) Uani 1 1 d . . .
C2 C 0.5729(5) 0.5276(3) -0.1910(3) 0.0507(8) Uani 1 1 d . . .
C3 C 0.5141(4) 0.7099(3) -0.1374(2) 0.0377(6) Uani 1 1 d . . .
C4 C 0.6169(4) 0.8331(3) -0.0952(2) 0.0349(6) Uani 1 1 d . . .
C5 C 0.5662(4) 0.6329(3) -0.0180(2) 0.0381(6) Uani 1 1 d . . .
C6 C 0.6409(4) 0.7466(3) 0.0742(2) 0.0361(6) Uani 1 1 d . . .
C7 C 1.1774(7) 0.6970(4) 0.2767(4) 0.0648(11) Uani 1 1 d . . .
C8 C 1.0726(5) 0.7569(3) 0.2419(3) 0.0467(8) Uani 1 1 d . . .
C9 C 1.2424(4) 0.7976(3) 0.1376(2) 0.0394(7) Uani 1 1 d . . .
C10 C 1.2288(4) 0.8479(3) 0.0650(2) 0.0362(6) Uani 1 1 d . . .
C11 C 1.2802(4) 0.9420(3) 0.3101(2) 0.0403(7) Uani 1 1 d . . .
C12 C 1.3378(4) 1.0457(3) 0.2932(2) 0.0378(6) Uani 1 1 d . . .
C13 C 0.9912(7) 1.2989(5) 0.5086(3) 0.0696(12) Uani 1 1 d . . .
C14 C 1.0733(5) 1.2513(4) 0.4260(3) 0.0515(9) Uani 1 1 d . . .
C15 C 0.8257(4) 1.1618(3) 0.2863(2) 0.0384(6) Uani 1 1 d . . .
C16 C 0.7924(4) 1.0862(3) 0.1747(2) 0.0351(6) Uani 1 1 d . . .
C17 C 1.0008(4) 1.3572(3) 0.3370(2) 0.0412(7) Uani 1 1 d . . .
C18 C 0.9715(4) 1.3525(3) 0.2345(2) 0.0386(6) Uani 1 1 d . . .
O1S O 0.1663(3) 0.5114(3) 0.9497(2) 0.0597(7) Uani 1 1 d . . .
O2S O 0.6319(4) 0.3689(4) 0.4426(3) 0.0920(13) Uani 1 1 d . . .
C1S C 0.5946(7) 0.3863(5) 0.5317(4) 0.0716(13) Uani 1 1 d . . .
O3SA O 0.6399(6) 0.8510(8) 0.3265(4) 0.056(2) Uiso 0.57(2) 1 d P A 1
C2SA C 0.6899(13) 0.9302(13) 0.4331(8) 0.082(3) Uiso 0.57(2) 1 d P A 1
O3SB O 0.6380(11) 0.8986(14) 0.3327(7) 0.079(3) Uiso 0.43(2) 1 d P A 2
C2SB C 0.6949(13) 0.8844(12) 0.4249(8) 0.059(3) Uiso 0.43(2) 1 d P A 2
H1A H 0.340(6) 0.480(4) -0.264(3) 0.063(15) Uiso 1 1 d . . .
H2A H 0.637(5) 0.495(4) -0.165(3) 0.061(12) Uiso 1 1 d . . .
H3A H 0.419(4) 0.700(2) -0.122(2) 0.026(7) Uiso 1 1 d . . .
H4A H 0.571(4) 0.871(3) -0.130(2) 0.029(7) Uiso 1 1 d . . .
H5A H 0.622(5) 0.585(3) -0.005(3) 0.047(10) Uiso 1 1 d . . .
H6A H 0.638(4) 0.740(3) 0.132(2) 0.031(8) Uiso 1 1 d . . .
H7A H 1.100(6) 0.638(4) 0.285(4) 0.088(16) Uiso 1 1 d . . .
H8A H 0.999(4) 0.704(3) 0.184(3) 0.045(10) Uiso 1 1 d . . .
H9A H 1.343(5) 0.814(3) 0.170(3) 0.047(10) Uiso 1 1 d . . .
H10A H 1.306(4) 0.915(3) 0.087(3) 0.041(9) Uiso 1 1 d . . .
H11A H 1.224(4) 0.956(3) 0.355(3) 0.041(9) Uiso 1 1 d . . .
H12A H 1.387(4) 1.105(3) 0.351(3) 0.041(9) Uiso 1 1 d . . .
H13A H 0.871(7) 1.244(5) 0.487(4) 0.102(18) Uiso 1 1 d . . .
H14A H 1.074(5) 1.178(3) 0.419(3) 0.052(10) Uiso 1 1 d . . .
H15A H 0.817(5) 1.121(3) 0.318(3) 0.051(11) Uiso 1 1 d . . .
H16A H 0.702(4) 1.025(3) 0.157(2) 0.033(8) Uiso 1 1 d . . .
H17A H 0.918(4) 1.386(3) 0.368(3) 0.043(9) Uiso 1 1 d . . .
H18A H 1.001(4) 1.425(3) 0.243(2) 0.038(9) Uiso 1 1 d . . .
H1B H 0.335(6) 0.448(4) -0.184(3) 0.073(13) Uiso 1 1 d . . .
H2B H 0.617(4) 0.540(3) -0.243(3) 0.047(10) Uiso 1 1 d . . .
H3B H 0.485(4) 0.676(3) -0.212(2) 0.033(8) Uiso 1 1 d . . .
H4B H 0.617(4) 0.875(3) -0.033(3) 0.034(8) Uiso 1 1 d . . .
H5B H 0.454(4) 0.601(3) -0.026(2) 0.040(9) Uiso 1 1 d . . .
H6B H 0.582(4) 0.795(3) 0.076(2) 0.027(7) Uiso 1 1 d . . .
H7B H 1.235(6) 0.659(4) 0.226(4) 0.077(14) Uiso 1 1 d . . .
H8B H 1.023(4) 0.789(3) 0.291(3) 0.039(9) Uiso 1 1 d . . .
H9B H 1.180(4) 0.725(3) 0.107(2) 0.032(8) Uiso 1 1 d . . .
H10B H 1.247(4) 0.798(3) 0.008(2) 0.037(8) Uiso 1 1 d . . .
H11B H 1.380(4) 0.918(3) 0.330(2) 0.038(8) Uiso 1 1 d . . .
H12B H 1.419(4) 1.038(3) 0.254(2) 0.029(7) Uiso 1 1 d . . .
H13B H 1.053(5) 1.303(4) 0.570(3) 0.070(13) Uiso 1 1 d . . .
H14B H 1.177(5) 1.300(3) 0.445(3) 0.053(11) Uiso 1 1 d . . .
H15B H 0.740(4) 1.198(3) 0.298(2) 0.041(9) Uiso 1 1 d . . .
H16B H 0.756(4) 1.125(3) 0.140(3) 0.045(10) Uiso 1 1 d . . .
H17B H 1.103(4) 1.403(3) 0.372(2) 0.035(8) Uiso 1 1 d . . .
H18B H 0.862(4) 1.320(3) 0.200(2) 0.032(8) Uiso 1 1 d . . .
H1C H 0.389(6) 0.385(4) -0.284(4) 0.079(14) Uiso 1 1 d . . .
H7C H 1.244(6) 0.741(4) 0.331(3) 0.062(14) Uiso 1 1 d . . .
H13C H 0.999(7) 1.380(6) 0.529(4) 0.12(2) Uiso 1 1 d . . .
H1O H 0.082(5) 0.544(3) 0.944(3) 0.058(11) Uiso 1 1 d . . .
H2O H 0.127(6) 0.476(4) 0.981(4) 0.086(17) Uiso 1 1 d . . .
H1SA H 0.552(7) 0.440(5) 0.557(4) 0.090(19) Uiso 1 1 d . . .
H1SB H 0.523(7) 0.317(5) 0.524(4) 0.093(17) Uiso 1 1 d . . .
H1SC H 0.683(6) 0.407(4) 0.584(4) 0.078(14) Uiso 1 1 d . . .
H2SO H 0.560(8) 0.344(5) 0.393(5) 0.12(2) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
F1 Fe1 O6 91.68(8) . 2_775 ?
F1 Fe1 O3 99.00(8) . . ?
O6 Fe1 O3 101.19(8) 2_775 . ?
F1 Fe1 O2 98.65(8) . . ?
O6 Fe1 O2 169.50(8) 2_775 . ?
O3 Fe1 O2 75.41(7) . . ?
F1 Fe1 O1 161.12(8) . . ?
O6 Fe1 O1 76.03(7) 2_775 . ?
O3 Fe1 O1 97.45(8) . . ?
O2 Fe1 O1 94.41(8) . . ?
F1 Fe1 N1 89.68(8) . . ?
O6 Fe1 N1 104.01(8) 2_775 . ?
O3 Fe1 N1 153.06(8) . . ?
O2 Fe1 N1 78.10(8) . . ?
O1 Fe1 N1 79.70(8) . . ?
F2 Fe2 O2 92.67(8) . . ?
F2 Fe2 O5 96.64(8) . . ?
O2 Fe2 O5 101.48(8) . . ?
F2 Fe2 O4 98.92(8) . . ?
O2 Fe2 O4 168.34(8) . . ?
O5 Fe2 O4 75.99(8) . . ?
F2 Fe2 O3 161.10(8) . . ?
O2 Fe2 O3 75.24(7) . . ?
O5 Fe2 O3 99.95(8) . . ?
O4 Fe2 O3 93.85(8) . . ?
F2 Fe2 N2 88.89(8) . . ?
O2 Fe2 N2 103.68(9) . . ?
O5 Fe2 N2 153.94(9) . . ?
O4 Fe2 N2 78.00(8) . . ?
O3 Fe2 N2 80.16(8) . . ?
F3 Fe3 O4 92.24(8) . . ?
F3 Fe3 O1 98.34(8) . 2_775 ?
O4 Fe3 O1 100.02(8) . 2_775 ?
F3 Fe3 O6 97.21(8) . . ?
O4 Fe3 O6 170.14(8) . . ?
O1 Fe3 O6 75.88(7) 2_775 . ?
F3 Fe3 O5 162.21(8) . . ?
O4 Fe3 O5 76.28(8) . . ?
O1 Fe3 O5 97.03(8) 2_775 . ?
O6 Fe3 O5 95.17(8) . . ?
F3 Fe3 N3 90.31(8) . . ?
O4 Fe3 N3 104.45(9) . . ?
O1 Fe3 N3 153.68(8) 2_775 . ?
O6 Fe3 N3 78.40(8) . . ?
O5 Fe3 N3 79.70(8) . . ?
C4 O1 Fe3 124.52(17) . 2_775 ?
C4 O1 Fe1 113.64(16) . . ?
Fe3 O1 Fe1 103.89(8) 2_775 . ?
C6 O2 Fe2 134.27(17) . . ?
C6 O2 Fe1 120.51(17) . . ?
Fe2 O2 Fe1 104.65(8) . . ?
C10 O3 Fe1 126.28(18) . . ?
C10 O3 Fe2 113.23(16) . . ?
Fe1 O3 Fe2 103.96(8) . . ?
C12 O4 Fe3 135.45(18) . . ?
C12 O4 Fe2 120.33(17) . . ?
Fe3 O4 Fe2 104.22(8) . . ?
C16 O5 Fe2 126.10(18) . . ?
C16 O5 Fe3 113.05(16) . . ?
Fe2 O5 Fe3 103.35(8) . . ?
C18 O6 Fe1 136.23(18) . 2_775 ?
C18 O6 Fe3 119.62(18) . . ?
Fe1 O6 Fe3 104.07(8) 2_775 . ?
C5 N1 C2 110.9(3) . . ?
C5 N1 C3 112.6(2) . . ?
C2 N1 C3 110.8(3) . . ?
C5 N1 Fe1 104.00(17) . . ?
C2 N1 Fe1 110.78(19) . . ?
C3 N1 Fe1 107.54(17) . . ?
C11 N2 C9 113.2(3) . . ?
C11 N2 C8 110.3(2) . . ?
C9 N2 C8 110.6(3) . . ?
C11 N2 Fe2 104.23(17) . . ?
C9 N2 Fe2 108.00(17) . . ?
C8 N2 Fe2 110.3(2) . . ?
C17 N3 C15 113.4(3) . . ?
C17 N3 C14 111.4(3) . . ?
C15 N3 C14 111.2(3) . . ?
C17 N3 Fe3 103.89(17) . . ?
C15 N3 Fe3 108.05(17) . . ?
C14 N3 Fe3 108.5(2) . . ?
C2 C1 H1A 111(3) . . ?
C2 C1 H1B 116(3) . . ?
H1A C1 H1B 104(4) . . ?
C2 C1 H1C 108(3) . . ?
H1A C1 H1C 102(4) . . ?
H1B C1 H1C 115(4) . . ?
N1 C2 C1 115.6(3) . . ?
N1 C2 H2A 104(3) . . ?
C1 C2 H2A 112(3) . . ?
N1 C2 H2B 107(2) . . ?
C1 C2 H2B 110(2) . . ?
H2A C2 H2B 108(3) . . ?
N1 C3 C4 112.0(2) . . ?
N1 C3 H3A 107.5(19) . . ?
C4 C3 H3A 114.6(19) . . ?
N1 C3 H3B 108.9(18) . . ?
C4 C3 H3B 107.9(18) . . ?
H3A C3 H3B 106(3) . . ?
O1 C4 C3 109.7(2) . . ?
O1 C4 H4A 110.2(18) . . ?
C3 C4 H4A 111.3(18) . . ?
O1 C4 H4B 110(2) . . ?
C3 C4 H4B 114(2) . . ?
H4A C4 H4B 102(3) . . ?
N1 C5 C6 110.4(2) . . ?
N1 C5 H5A 108(2) . . ?
C6 C5 H5A 104(2) . . ?
N1 C5 H5B 114(2) . . ?
C6 C5 H5B 113(2) . . ?
H5A C5 H5B 107(3) . . ?
O2 C6 C5 107.9(2) . . ?
O2 C6 H6A 112.0(19) . . ?
C5 C6 H6A 111.9(19) . . ?
O2 C6 H6B 110(2) . . ?
C5 C6 H6B 111(2) . . ?
H6A C6 H6B 104(3) . . ?
C8 C7 H7A 105(3) . . ?
C8 C7 H7B 112(3) . . ?
H7A C7 H7B 108(4) . . ?
C8 C7 H7C 111(3) . . ?
H7A C7 H7C 109(4) . . ?
H7B C7 H7C 111(4) . . ?
N2 C8 C7 115.2(3) . . ?
N2 C8 H8A 106(2) . . ?
C7 C8 H8A 107(2) . . ?
N2 C8 H8B 109(2) . . ?
C7 C8 H8B 108(2) . . ?
H8A C8 H8B 113(3) . . ?
N2 C9 C10 111.9(2) . . ?
N2 C9 H9A 102(2) . . ?
C10 C9 H9A 113(2) . . ?
N2 C9 H9B 102(2) . . ?
C10 C9 H9B 109(2) . . ?
H9A C9 H9B 118(3) . . ?
O3 C10 C9 109.9(2) . . ?
O3 C10 H10A 111(2) . . ?
C9 C10 H10A 112(2) . . ?
O3 C10 H10B 110(2) . . ?
C9 C10 H10B 107(2) . . ?
H10A C10 H10B 107(3) . . ?
N2 C11 C12 110.3(2) . . ?
N2 C11 H11A 105(2) . . ?
C12 C11 H11A 110(2) . . ?
N2 C11 H11B 109.4(18) . . ?
C12 C11 H11B 109.9(19) . . ?
H11A C11 H11B 112(3) . . ?
O4 C12 C11 107.5(3) . . ?
O4 C12 H12A 112(2) . . ?
C11 C12 H12A 109(2) . . ?
O4 C12 H12B 109.9(18) . . ?
C11 C12 H12B 112.0(18) . . ?
H12A C12 H12B 107(3) . . ?
C14 C13 H13A 108(3) . . ?
C14 C13 H13B 109(3) . . ?
H13A C13 H13B 110(4) . . ?
C14 C13 H13C 113(4) . . ?
H13A C13 H13C 114(5) . . ?
H13B C13 H13C 102(4) . . ?
N3 C14 C13 114.9(3) . . ?
N3 C14 H14A 111(2) . . ?
C13 C14 H14A 106(2) . . ?
N3 C14 H14B 106(2) . . ?
C13 C14 H14B 107(2) . . ?
H14A C14 H14B 112(3) . . ?
N3 C15 C16 111.7(2) . . ?
N3 C15 H15A 107(3) . . ?
C16 C15 H15A 110(3) . . ?
N3 C15 H15B 113(2) . . ?
C16 C15 H15B 109(2) . . ?
H15A C15 H15B 106(3) . . ?
O5 C16 C15 109.7(2) . . ?
O5 C16 H16A 111(2) . . ?
C15 C16 H16A 107.3(19) . . ?
O5 C16 H16B 116(2) . . ?
C15 C16 H16B 109(2) . . ?
H16A C16 H16B 104(3) . . ?
N3 C17 C18 110.3(2) . . ?
N3 C17 H17A 112(2) . . ?
C18 C17 H17A 108(2) . . ?
N3 C17 H17B 107(2) . . ?
C18 C17 H17B 108(2) . . ?
H17A C17 H17B 112(3) . . ?
O6 C18 C17 109.0(3) . . ?
O6 C18 H18A 113(2) . . ?
C17 C18 H18A 108(2) . . ?
O6 C18 H18B 108(2) . . ?
C17 C18 H18B 112(2) . . ?
H18A C18 H18B 107(3) . . ?
H1O O1S H2O 98(4) . . ?
C1S O2S H2SO 120(5) . . ?
O2S C1S H1SA 116(4) . . ?
O2S C1S H1SB 109(3) . . ?
H1SA C1S H1SB 109(5) . . ?
O2S C1S H1SC 115(3) . . ?
H1SA C1S H1SC 101(5) . . ?
H1SB C1S H1SC 106(4) . . ?
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 F1 1.8881(17) . ?
Fe1 O6 1.9646(18) 2_775 ?
Fe1 O3 1.9732(18) . ?
Fe1 O2 2.0037(18) . ?
Fe1 O1 2.0084(18) . ?
Fe1 N1 2.233(2) . ?
Fe2 F2 1.8758(16) . ?
Fe2 O2 1.9675(19) . ?
Fe2 O5 1.9812(19) . ?
Fe2 O4 2.0114(19) . ?
Fe2 O3 2.0166(18) . ?
Fe2 N2 2.218(2) . ?
Fe3 F3 1.8784(17) . ?
Fe3 O4 1.9628(19) . ?
Fe3 O1 1.9704(18) 2_775 ?
Fe3 O6 2.0094(19) . ?
Fe3 O5 2.0168(19) . ?
Fe3 N3 2.231(2) . ?
O1 C4 1.409(3) . ?
O1 Fe3 1.9704(18) 2_775 ?
O2 C6 1.417(3) . ?
O3 C10 1.414(3) . ?
O4 C12 1.414(3) . ?
O5 C16 1.413(3) . ?
O6 C18 1.411(3) . ?
O6 Fe1 1.9646(18) 2_775 ?
N1 C5 1.482(4) . ?
N1 C2 1.491(4) . ?
N1 C3 1.492(4) . ?
N2 C11 1.477(4) . ?
N2 C9 1.486(4) . ?
N2 C8 1.493(4) . ?
N3 C17 1.477(4) . ?
N3 C15 1.484(4) . ?
N3 C14 1.493(4) . ?
C1 C2 1.518(5) . ?
C1 H1A 0.84(5) . ?
C1 H1B 0.98(5) . ?
C1 H1C 0.92(5) . ?
C2 H2A 0.92(4) . ?
C2 H2B 0.99(4) . ?
C3 C4 1.515(4) . ?
C3 H3A 0.88(3) . ?
C3 H3B 1.01(3) . ?
C4 H4A 0.98(3) . ?
C4 H4B 0.88(3) . ?
C5 C6 1.516(4) . ?
C5 H5A 0.95(4) . ?
C5 H5B 0.93(4) . ?
C6 H6A 0.93(3) . ?
C6 H6B 0.90(3) . ?
C7 C8 1.513(5) . ?
C7 H7A 0.98(5) . ?
C7 H7B 1.01(5) . ?
C7 H7C 0.82(4) . ?
C8 H8A 0.91(4) . ?
C8 H8B 0.91(4) . ?
C9 C10 1.521(4) . ?
C9 H9A 0.87(4) . ?
C9 H9B 0.89(3) . ?
C10 H10A 0.89(4) . ?
C10 H10B 0.92(3) . ?
C11 C12 1.518(4) . ?
C11 H11A 0.88(4) . ?
C11 H11B 1.03(3) . ?
C12 H12A 0.88(4) . ?
C12 H12B 0.99(3) . ?
C13 C14 1.514(5) . ?
C13 H13A 1.05(6) . ?
C13 H13B 0.98(5) . ?
C13 H13C 1.00(6) . ?
C14 H14A 0.95(4) . ?
C14 H14B 0.91(4) . ?
C15 C16 1.527(4) . ?
C15 H15A 0.87(4) . ?
C15 H15B 0.97(4) . ?
C16 H16A 0.92(3) . ?
C16 H16B 0.94(4) . ?
C17 C18 1.518(5) . ?
C17 H17A 0.98(4) . ?
C17 H17B 0.89(3) . ?
C18 H18A 0.90(4) . ?
C18 H18B 0.92(3) . ?
O1S H1O 0.94(5) . ?
O1S H2O 0.85(5) . ?
O2S C1S 1.377(6) . ?
O2S H2SO 0.80(6) . ?
C1S H1SA 0.86(6) . ?
C1S H1SB 0.96(6) . ?
C1S H1SC 0.92(5) . ?
O3SA C2SA 1.466(14) . ?
O3SB C2SB 1.522(18) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1O F1 0.94(5) 1.80(5) 2.738(3) 175(4) 1_456
O1S H2O F1 0.85(5) 1.95(5) 2.800(3) 170(5) 2_666
O2S H2SO F3 0.80(6) 1.91(6) 2.654(4) 155(6) 1_445
