#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301925.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_4301925
loop_
_publ_author_name
'Norihisa Hoshino'
'Ayuk M. Ako'
'Annie K. Powell'
'Hiroki Oshio'
_publ_section_title
;
Molecular Magnets Containing Wheel Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3396
_journal_page_last               3407
_journal_paper_doi               10.1021/ic801776w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C32 H37 Br3 Cl2 Fe3 N3 O11, C4 H10 O, C H4 O'
_chemical_formula_sum            'C37 H51 Br3 Cl2 Fe3 N3 O13'
_chemical_formula_weight         1223.99
_chemical_name_common
'[Fe(III)3(bmsae)3Cl3(MeOH)(OMe)].Et2O.MeOH (9)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.1540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6626(5)
_cell_length_b                   18.7616(9)
_cell_length_c                   21.6134(10)
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.8955
_cell_measurement_theta_min      2.1845
_cell_volume                     4702.0(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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24412
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_T_max  0.8390
_exptl_absorpt_correction_T_min  0.4083
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.540
_refine_diff_density_min         -2.750
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8313
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+23.7261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                7088
_reflns_number_total             8313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801776w_si_001_4.cif
_cod_data_source_block           xray9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/n'
_cod_database_code               4301925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.50538(6) 0.80527(3) -0.03772(3) 0.01985(16) Uani 1 1 d . . .
Fe2 Fe 0.25061(5) 0.85998(3) -0.10151(3) 0.01721(15) Uani 1 1 d . . .
Fe3 Fe 0.32682(5) 0.88116(3) 0.04467(3) 0.01809(16) Uani 1 1 d . . .
Br1 Br 0.72876(6) 0.44676(3) 0.06825(4) 0.0522(2) Uani 1 1 d . . .
Br2 Br -0.26638(6) 0.63010(5) -0.19917(4) 0.0782(3) Uani 1 1 d . . .
Br3 Br 0.05520(6) 1.06746(5) 0.29865(3) 0.0663(3) Uani 1 1 d . . .
Cl1 Cl 0.68382(10) 0.84055(7) -0.06068(6) 0.0323(3) Uani 1 1 d . . .
Cl2 Cl 0.23526(10) 0.94217(6) -0.18225(5) 0.0237(2) Uani 1 1 d . . .
N1 N 0.4973(3) 0.7121(2) -0.09249(18) 0.0233(9) Uani 1 1 d . . .
N2 N 0.0776(3) 0.8767(2) -0.08201(17) 0.0197(8) Uani 1 1 d . . .
N3 N 0.3999(3) 0.9641(2) 0.10041(18) 0.0217(8) Uani 1 1 d . . .
O1 O 0.5395(3) 0.74248(17) 0.03247(15) 0.0253(7) Uani 1 1 d . . .
O2 O 0.4158(3) 0.84082(17) -0.11390(14) 0.0212(7) Uani 1 1 d . . .
O3 O 0.6341(3) 0.70635(19) 0.14081(16) 0.0319(8) Uani 1 1 d . . .
O4 O 0.1919(3) 0.77628(16) -0.14499(15) 0.0209(7) Uani 1 1 d . . .
O5 O 0.2690(3) 0.93417(16) -0.03199(14) 0.0178(6) Uani 1 1 d . . .
O6 O 0.1836(3) 0.65257(18) -0.20114(17) 0.0298(8) Uani 1 1 d . . .
O7 O 0.1952(3) 0.88927(17) 0.08827(15) 0.0242(7) Uani 1 1 d . . .
O8 O 0.4857(3) 0.88454(16) 0.01861(14) 0.0187(6) Uani 1 1 d . . .
O9 O -0.0103(3) 0.8715(2) 0.12460(18) 0.0351(9) Uani 1 1 d . . .
O10 O 0.3112(3) 0.80141(16) -0.01886(14) 0.0199(7) Uani 1 1 d . . .
O11 O 0.3994(3) 0.80284(18) 0.10853(15) 0.0295(8) Uani 1 1 d U . .
H49 H 0.4479 0.7772 0.0928 0.035 Uiso 1 1 calc R . .
C1 C 0.5827(4) 0.6774(3) 0.0369(2) 0.0242(10) Uani 1 1 d . . .
C2 C 0.6340(4) 0.6552(3) 0.0960(2) 0.0266(11) Uani 1 1 d . . .
C3 C 0.6786(4) 0.5875(3) 0.1046(3) 0.0312(12) Uani 1 1 d . . .
H34 H 0.7134 0.5728 0.1443 0.037 Uiso 1 1 calc R . .
C4 C 0.6721(5) 0.5410(3) 0.0543(3) 0.0342(13) Uani 1 1 d . . .
C5 C 0.6252(4) 0.5607(3) -0.0038(3) 0.0320(12) Uani 1 1 d . . .
H35 H 0.6225 0.5280 -0.0375 0.038 Uiso 1 1 calc R . .
C6 C 0.5811(4) 0.6301(3) -0.0134(2) 0.0257(11) Uani 1 1 d . . .
C7 C 0.5328(4) 0.6500(3) -0.0759(2) 0.0259(11) Uani 1 1 d . . .
H40 H 0.5274 0.6138 -0.1068 0.031 Uiso 1 1 calc R . .
C8 C 0.4469(4) 0.7251(3) -0.1565(2) 0.0285(11) Uani 1 1 d . . .
H5 H 0.3666 0.7073 -0.1624 0.034 Uiso 1 1 calc R . .
H6 H 0.4920 0.7001 -0.1861 0.034 Uiso 1 1 calc R . .
C9 C 0.4493(4) 0.8057(3) -0.1677(2) 0.0267(11) Uani 1 1 d . . .
H7 H 0.5278 0.8209 -0.1754 0.032 Uiso 1 1 calc R . .
H8 H 0.3954 0.8183 -0.2047 0.032 Uiso 1 1 calc R . .
C10 C 0.7024(5) 0.6931(3) 0.1987(2) 0.0343(12) Uani 1 1 d . . .
H9 H 0.6680 0.6541 0.2205 0.051 Uiso 1 1 calc R . .
H10 H 0.7050 0.7362 0.2244 0.051 Uiso 1 1 calc R . .
H11 H 0.7808 0.6799 0.1907 0.051 Uiso 1 1 calc R . .
C11 C 0.0903(4) 0.7466(3) -0.1557(2) 0.0215(10) Uani 1 1 d . . .
C12 C 0.0813(4) 0.6790(3) -0.1862(2) 0.0284(11) Uani 1 1 d . . .
C13 C -0.0233(5) 0.6447(3) -0.1979(3) 0.0439(16) Uani 1 1 d . . .
H36 H -0.0280 0.5993 -0.2174 0.053 Uiso 1 1 calc R . .
C14 C -0.1223(5) 0.6779(3) -0.1805(3) 0.0445(16) Uani 1 1 d . . .
C15 C -0.1191(4) 0.7422(3) -0.1519(3) 0.0358(13) Uani 1 1 d . . .
H37 H -0.1880 0.7636 -0.1411 0.043 Uiso 1 1 calc R . .
C16 C -0.0121(4) 0.7769(3) -0.1384(2) 0.0274(11) Uani 1 1 d . . .
C17 C -0.0121(4) 0.8419(3) -0.1029(2) 0.0256(11) Uani 1 1 d . . .
H41 H -0.0847 0.8603 -0.0945 0.031 Uiso 1 1 calc R . .
C18 C 0.0620(4) 0.9381(2) -0.0410(2) 0.0233(10) Uani 1 1 d . . .
H16 H 0.0458 0.9212 0.0006 0.028 Uiso 1 1 calc R . .
H17 H -0.0037 0.9677 -0.0587 0.028 Uiso 1 1 calc R . .
C19 C 0.1729(4) 0.9815(2) -0.0355(2) 0.0217(10) Uani 1 1 d . . .
H18 H 0.1738 1.0130 -0.0722 0.026 Uiso 1 1 calc R . .
H19 H 0.1774 1.0117 0.0022 0.026 Uiso 1 1 calc R . .
C20 C 0.1804(5) 0.5854(3) -0.2330(3) 0.0421(15) Uani 1 1 d . . .
H20 H 0.1425 0.5498 -0.2089 0.063 Uiso 1 1 calc R . .
H21 H 0.2593 0.5699 -0.2376 0.063 Uiso 1 1 calc R . .
H22 H 0.1372 0.5906 -0.2742 0.063 Uiso 1 1 calc R . .
C21 C 0.1668(4) 0.9315(3) 0.1328(2) 0.0242(10) Uani 1 1 d . . .
C22 C 0.0569(4) 0.9227(3) 0.1547(2) 0.0280(11) Uani 1 1 d . . .
C23 C 0.0248(5) 0.9636(3) 0.2031(2) 0.0334(13) Uani 1 1 d . . .
H38 H -0.0478 0.9563 0.2183 0.040 Uiso 1 1 calc R . .
C24 C 0.0996(5) 1.0154(3) 0.2292(2) 0.0375(14) Uani 1 1 d . . .
C25 C 0.2035(5) 1.0279(3) 0.2087(3) 0.0357(13) Uani 1 1 d . . .
H39 H 0.2521 1.0646 0.2269 0.043 Uiso 1 1 calc R . .
C26 C 0.2389(4) 0.9858(3) 0.1601(2) 0.0261(11) Uani 1 1 d . . .
C27 C 0.3526(4) 0.9985(3) 0.1422(2) 0.0266(11) Uani 1 1 d . . .
H42 H 0.3964 1.0357 0.1632 0.032 Uiso 1 1 calc R . .
C28 C 0.5165(4) 0.9828(3) 0.0867(2) 0.0254(10) Uani 1 1 d . . .
H27 H 0.5630 0.9993 0.1250 0.030 Uiso 1 1 calc R . .
H28 H 0.5132 1.0215 0.0555 0.030 Uiso 1 1 calc R . .
C29 C 0.5704(4) 0.9171(3) 0.0618(2) 0.0247(10) Uani 1 1 d . . .
H29 H 0.6388 0.9303 0.0409 0.030 Uiso 1 1 calc R . .
H30 H 0.5949 0.8837 0.0961 0.030 Uiso 1 1 calc R . .
C30 C -0.1162(5) 0.8546(4) 0.1492(3) 0.0444(15) Uani 1 1 d . . .
H31 H -0.0996 0.8357 0.1914 0.067 Uiso 1 1 calc R . .
H32 H -0.1583 0.8188 0.1227 0.067 Uiso 1 1 calc R . .
H33 H -0.1633 0.8978 0.1502 0.067 Uiso 1 1 calc R . .
C31 C 0.2608(5) 0.7339(3) -0.0069(2) 0.0291(11) Uani 1 1 d . . .
H43 H 0.3128 0.7074 0.0235 0.044 Uiso 1 1 calc R . .
H44 H 0.2482 0.7067 -0.0457 0.044 Uiso 1 1 calc R . .
H45 H 0.1868 0.7415 0.0098 0.044 Uiso 1 1 calc R . .
C32 C 0.3647(8) 0.7695(5) 0.1592(4) 0.082(2) Uani 1 1 d U . .
H50 H 0.4272 0.7708 0.1933 0.123 Uiso 1 1 calc R . .
H51 H 0.3451 0.7198 0.1488 0.123 Uiso 1 1 calc R . .
H52 H 0.2968 0.7939 0.1721 0.123 Uiso 1 1 calc R . .
C1S C 1.1120(17) 0.5183(11) 0.1151(10) 0.247(7) Uani 1 1 d DU . .
H63 H 1.0615 0.5041 0.1464 0.371 Uiso 1 1 calc R . .
H64 H 1.1682 0.5534 0.1331 0.371 Uiso 1 1 calc R . .
H65 H 1.1528 0.4763 0.1017 0.371 Uiso 1 1 calc R . .
C2S C 1.0404(17) 0.5507(7) 0.0598(7) 0.229(5) Uani 1 1 d DU . .
H61 H 1.0862 0.5502 0.0238 0.275 Uiso 1 1 calc R . .
H62 H 0.9717 0.5204 0.0490 0.275 Uiso 1 1 calc R . .
O1S O 1.0025(10) 0.6226(6) 0.0692(6) 0.191(4) Uani 1 1 d DU . .
C3S C 0.9430(10) 0.6447(6) 0.0120(6) 0.132(4) Uani 1 1 d DU . .
H59 H 0.8763 0.6132 -0.0005 0.158 Uiso 1 1 calc R . .
H60 H 0.9947 0.6451 -0.0215 0.158 Uiso 1 1 calc R . .
C4S C 0.9049(8) 0.7174(6) 0.0260(5) 0.096(3) Uani 1 1 d DU . .
H56 H 0.8645 0.7164 0.0635 0.144 Uiso 1 1 calc R . .
H57 H 0.8527 0.7353 -0.0091 0.144 Uiso 1 1 calc R . .
H58 H 0.9722 0.7488 0.0329 0.144 Uiso 1 1 calc R . .
C5S C 1.086(2) 0.6967(10) 0.1916(6) 0.239(14) Uani 1 1 d . . .
H67 H 1.0488 0.7318 0.2166 0.358 Uiso 1 1 calc R . .
H68 H 1.1001 0.7183 0.1518 0.358 Uiso 1 1 calc R . .
H69 H 1.1592 0.6816 0.2141 0.358 Uiso 1 1 calc R . .
O2S O 1.0070(15) 0.6323(15) 0.1796(13) 0.63(4) Uani 1 1 d . . .
H66 H 1.0200 0.6126 0.1461 0.949 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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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 O8 90.16(13) . . ?
O1 Fe1 O2 155.61(14) . . ?
O8 Fe1 O2 100.15(13) . . ?
O1 Fe1 N1 85.88(15) . . ?
O8 Fe1 N1 168.98(14) . . ?
O2 Fe1 N1 79.84(14) . . ?
O1 Fe1 Cl1 103.40(11) . . ?
O8 Fe1 Cl1 94.90(10) . . ?
O2 Fe1 Cl1 97.71(10) . . ?
N1 Fe1 Cl1 96.02(11) . . ?
O1 Fe1 O10 88.04(13) . . ?
O8 Fe1 O10 74.61(11) . . ?
O2 Fe1 O10 73.74(12) . . ?
N1 Fe1 O10 94.95(13) . . ?
Cl1 Fe1 O10 164.66(9) . . ?
O4 Fe2 O2 94.90(13) . . ?
O4 Fe2 O5 157.22(13) . . ?
O2 Fe2 O5 101.17(12) . . ?
O4 Fe2 N2 85.51(14) . . ?
O2 Fe2 N2 175.90(14) . . ?
O5 Fe2 N2 77.34(13) . . ?
O4 Fe2 O10 93.27(13) . . ?
O2 Fe2 O10 77.56(12) . . ?
O5 Fe2 O10 74.81(12) . . ?
N2 Fe2 O10 98.35(13) . . ?
O4 Fe2 Cl2 100.42(10) . . ?
O2 Fe2 Cl2 90.95(10) . . ?
O5 Fe2 Cl2 95.39(9) . . ?
N2 Fe2 Cl2 92.99(11) . . ?
O10 Fe2 Cl2 162.87(9) . . ?
O7 Fe3 O5 98.87(14) . . ?
O7 Fe3 O8 165.06(14) . . ?
O5 Fe3 O8 89.49(12) . . ?
O7 Fe3 O10 112.24(13) . . ?
O5 Fe3 O10 78.85(12) . . ?
O8 Fe3 O10 81.42(12) . . ?
O7 Fe3 N3 87.46(15) . . ?
O5 Fe3 N3 100.88(14) . . ?
O8 Fe3 N3 78.78(14) . . ?
O10 Fe3 N3 160.20(14) . . ?
O7 Fe3 O11 91.16(14) . . ?
O5 Fe3 O11 164.14(13) . . ?
O8 Fe3 O11 83.57(13) . . ?
O10 Fe3 O11 86.00(13) . . ?
N3 Fe3 O11 91.76(14) . . ?
C7 N1 C8 120.2(4) . . ?
C7 N1 Fe1 127.3(3) . . ?
C8 N1 Fe1 112.4(3) . . ?
C17 N2 C18 117.6(4) . . ?
C17 N2 Fe2 127.8(3) . . ?
C18 N2 Fe2 114.5(3) . . ?
C27 N3 C28 120.0(4) . . ?
C27 N3 Fe3 126.9(3) . . ?
C28 N3 Fe3 113.0(3) . . ?
C1 O1 Fe1 131.8(3) . . ?
C9 O2 Fe1 111.0(3) . . ?
C9 O2 Fe2 122.8(3) . . ?
Fe1 O2 Fe2 112.35(15) . . ?
C2 O3 C10 117.2(4) . . ?
C11 O4 Fe2 134.8(3) . . ?
C19 O5 Fe3 123.4(3) . . ?
C19 O5 Fe2 111.4(2) . . ?
Fe3 O5 Fe2 105.77(14) . . ?
C12 O6 C20 117.1(4) . . ?
C21 O7 Fe3 133.9(3) . . ?
C29 O8 Fe1 128.1(3) . . ?
C29 O8 Fe3 115.4(3) . . ?
Fe1 O8 Fe3 109.09(14) . . ?
C22 O9 C30 117.1(4) . . ?
C31 O10 Fe3 122.6(3) . . ?
C31 O10 Fe2 119.8(3) . . ?
Fe3 O10 Fe2 100.56(13) . . ?
C31 O10 Fe1 118.8(3) . . ?
Fe3 O10 Fe1 94.40(12) . . ?
Fe2 O10 Fe1 94.43(12) . . ?
C32 O11 Fe3 135.0(4) . . ?
C32 O11 H49 109.5 . . ?
Fe3 O11 H49 111.8 . . ?
O1 C1 C6 123.8(4) . . ?
O1 C1 C2 117.2(4) . . ?
C6 C1 C2 118.9(4) . . ?
O3 C2 C3 125.6(5) . . ?
O3 C2 C1 113.8(4) . . ?
C3 C2 C1 120.6(5) . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H34 120.5 . . ?
C4 C3 H34 120.5 . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 Br1 119.8(4) . . ?
C3 C4 Br1 118.1(4) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H35 120.3 . . ?
C6 C5 H35 120.3 . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 C7 121.9(4) . . ?
C5 C6 C7 118.1(5) . . ?
N1 C7 C6 125.2(4) . . ?
N1 C7 H40 117.4 . . ?
C6 C7 H40 117.4 . . ?
N1 C8 C9 107.6(4) . . ?
N1 C8 H5 110.2 . . ?
C9 C8 H5 110.2 . . ?
N1 C8 H6 110.2 . . ?
C9 C8 H6 110.2 . . ?
H5 C8 H6 108.5 . . ?
O2 C9 C8 108.3(4) . . ?
O2 C9 H7 110.0 . . ?
C8 C9 H7 110.0 . . ?
O2 C9 H8 110.0 . . ?
C8 C9 H8 110.0 . . ?
H7 C9 H8 108.4 . . ?
O3 C10 H9 109.5 . . ?
O3 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
O3 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
O4 C11 C16 124.0(4) . . ?
O4 C11 C12 118.7(4) . . ?
C16 C11 C12 117.3(4) . . ?
O6 C12 C13 124.5(5) . . ?
O6 C12 C11 114.2(4) . . ?
C13 C12 C11 121.3(5) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H36 120.6 . . ?
C14 C13 H36 120.6 . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 Br2 119.7(4) . . ?
C13 C14 Br2 117.9(4) . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H37 120.4 . . ?
C16 C15 H37 120.4 . . ?
C11 C16 C15 121.0(5) . . ?
C11 C16 C17 122.1(4) . . ?
C15 C16 C17 116.8(4) . . ?
N2 C17 C16 125.2(4) . . ?
N2 C17 H41 117.4 . . ?
C16 C17 H41 117.4 . . ?
N2 C18 C19 107.8(4) . . ?
N2 C18 H16 110.2 . . ?
C19 C18 H16 110.2 . . ?
N2 C18 H17 110.2 . . ?
C19 C18 H17 110.2 . . ?
H16 C18 H17 108.5 . . ?
O5 C19 C18 109.1(4) . . ?
O5 C19 H18 109.9 . . ?
C18 C19 H18 109.9 . . ?
O5 C19 H19 109.9 . . ?
C18 C19 H19 109.9 . . ?
H18 C19 H19 108.3 . . ?
O6 C20 H20 109.5 . . ?
O6 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
O6 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
O7 C21 C26 123.8(4) . . ?
O7 C21 C22 118.6(5) . . ?
C26 C21 C22 117.6(4) . . ?
O9 C22 C23 124.4(5) . . ?
O9 C22 C21 114.6(4) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H38 120.4 . . ?
C24 C23 H38 120.4 . . ?
C25 C24 C23 122.3(5) . . ?
C25 C24 Br3 119.7(5) . . ?
C23 C24 Br3 117.9(4) . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H39 120.3 . . ?
C26 C25 H39 120.3 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 C27 122.1(4) . . ?
C25 C26 C27 117.3(5) . . ?
N3 C27 C26 125.7(5) . . ?
N3 C27 H42 117.2 . . ?
C26 C27 H42 117.2 . . ?
N3 C28 C29 107.9(4) . . ?
N3 C28 H27 110.1 . . ?
C29 C28 H27 110.1 . . ?
N3 C28 H28 110.1 . . ?
C29 C28 H28 110.1 . . ?
H27 C28 H28 108.4 . . ?
O8 C29 C28 107.4(4) . . ?
O8 C29 H29 110.2 . . ?
C28 C29 H29 110.2 . . ?
O8 C29 H30 110.2 . . ?
C28 C29 H30 110.2 . . ?
H29 C29 H30 108.5 . . ?
O9 C30 H31 109.5 . . ?
O9 C30 H32 109.5 . . ?
H31 C30 H32 109.5 . . ?
O9 C30 H33 109.5 . . ?
H31 C30 H33 109.5 . . ?
H32 C30 H33 109.5 . . ?
O10 C31 H43 109.5 . . ?
O10 C31 H44 109.5 . . ?
H43 C31 H44 109.5 . . ?
O10 C31 H45 109.5 . . ?
H43 C31 H45 109.5 . . ?
H44 C31 H45 109.5 . . ?
O11 C32 H50 109.5 . . ?
O11 C32 H51 109.5 . . ?
H50 C32 H51 109.5 . . ?
O11 C32 H52 109.5 . . ?
H50 C32 H52 109.5 . . ?
H51 C32 H52 109.5 . . ?
C2S C1S H63 109.5 . . ?
C2S C1S H64 109.5 . . ?
H63 C1S H64 109.5 . . ?
C2S C1S H65 109.5 . . ?
H63 C1S H65 109.5 . . ?
H64 C1S H65 109.5 . . ?
O1S C2S C1S 114.6(12) . . ?
O1S C2S H61 108.6 . . ?
C1S C2S H61 108.6 . . ?
O1S C2S H62 108.6 . . ?
C1S C2S H62 108.6 . . ?
H61 C2S H62 107.6 . . ?
C3S O1S C2S 106.2(12) . . ?
O1S C3S C4S 102.8(10) . . ?
O1S C3S H59 111.2 . . ?
C4S C3S H59 111.2 . . ?
O1S C3S H60 111.2 . . ?
C4S C3S H60 111.2 . . ?
H59 C3S H60 109.1 . . ?
C3S C4S H56 109.5 . . ?
C3S C4S H57 109.5 . . ?
H56 C4S H57 109.5 . . ?
C3S C4S H58 109.5 . . ?
H56 C4S H58 109.5 . . ?
H57 C4S H58 109.5 . . ?
O2S C5S H67 109.5 . . ?
O2S C5S H68 109.5 . . ?
H67 C5S H68 109.5 . . ?
O2S C5S H69 109.5 . . ?
H67 C5S H69 109.5 . . ?
H68 C5S H69 109.5 . . ?
C5S O2S H66 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 O1 1.928(3) . ?
Fe1 O8 1.951(3) . ?
Fe1 O2 1.969(3) . ?
Fe1 N1 2.108(4) . ?
Fe1 Cl1 2.2884(14) . ?
Fe1 O10 2.345(3) . ?
Fe2 O4 1.918(3) . ?
Fe2 O2 2.005(3) . ?
Fe2 O5 2.043(3) . ?
Fe2 N2 2.129(4) . ?
Fe2 O10 2.151(3) . ?
Fe2 Cl2 2.3214(13) . ?
Fe3 O7 1.891(3) . ?
Fe3 O5 1.987(3) . ?
Fe3 O8 1.994(3) . ?
Fe3 O10 2.026(3) . ?
Fe3 N3 2.092(4) . ?
Fe3 O11 2.128(3) . ?
Br1 C4 1.900(5) . ?
Br2 C14 1.909(5) . ?
Br3 C24 1.908(5) . ?
N1 C7 1.276(6) . ?
N1 C8 1.464(6) . ?
N2 C17 1.274(6) . ?
N2 C18 1.476(6) . ?
N3 C27 1.283(6) . ?
N3 C28 1.464(6) . ?
O1 C1 1.321(6) . ?
O2 C9 1.427(6) . ?
O3 C2 1.363(6) . ?
O3 C10 1.430(6) . ?
O4 C11 1.307(5) . ?
O5 C19 1.425(5) . ?
O6 C12 1.363(6) . ?
O6 C20 1.435(6) . ?
O7 C21 1.316(6) . ?
O8 C29 1.421(5) . ?
O9 C22 1.360(7) . ?
O9 C30 1.432(6) . ?
O10 C31 1.431(6) . ?
O11 C32 1.361(8) . ?
O11 H49 0.8400 . ?
C1 C6 1.400(7) . ?
C1 C2 1.415(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.390(8) . ?
C3 H34 0.9500 . ?
C4 C5 1.366(8) . ?
C5 C6 1.406(7) . ?
C5 H35 0.9500 . ?
C6 C7 1.456(7) . ?
C7 H40 0.9500 . ?
C8 C9 1.533(7) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C10 H11 0.9800 . ?
C11 C16 1.408(7) . ?
C11 C12 1.427(7) . ?
C12 C13 1.379(7) . ?
C13 C14 1.398(8) . ?
C13 H36 0.9500 . ?
C14 C15 1.355(8) . ?
C15 C16 1.410(7) . ?
C15 H37 0.9500 . ?
C16 C17 1.442(7) . ?
C17 H41 0.9500 . ?
C18 C19 1.522(6) . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C19 H18 0.9900 . ?
C19 H19 0.9900 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 C26 1.409(7) . ?
C21 C22 1.423(7) . ?
C22 C23 1.381(7) . ?
C23 C24 1.385(9) . ?
C23 H38 0.9500 . ?
C24 C25 1.355(8) . ?
C25 C26 1.410(7) . ?
C25 H39 0.9500 . ?
C26 C27 1.441(7) . ?
C27 H42 0.9500 . ?
C28 C29 1.509(7) . ?
C28 H27 0.9900 . ?
C28 H28 0.9900 . ?
C29 H29 0.9900 . ?
C29 H30 0.9900 . ?
C30 H31 0.9800 . ?
C30 H32 0.9800 . ?
C30 H33 0.9800 . ?
C31 H43 0.9800 . ?
C31 H44 0.9800 . ?
C31 H45 0.9800 . ?
C32 H50 0.9800 . ?
C32 H51 0.9800 . ?
C32 H52 0.9800 . ?
C1S C2S 1.512(9) . ?
C1S H63 0.9800 . ?
C1S H64 0.9800 . ?
C1S H65 0.9800 . ?
C2S O1S 1.440(9) . ?
C2S H61 0.9900 . ?
C2S H62 0.9900 . ?
O1S C3S 1.413(9) . ?
C3S C4S 1.478(9) . ?
C3S H59 0.9900 . ?
C3S H60 0.9900 . ?
C4S H56 0.9800 . ?
C4S H57 0.9800 . ?
C4S H58 0.9800 . ?
C5S O2S 1.52(3) . ?
C5S H67 0.9800 . ?
C5S H68 0.9800 . ?
C5S H69 0.9800 . ?
O2S H66 0.8400 . ?
