#------------------------------------------------------------------------------
#$Date: 2018-08-16 04:29:15 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/24/7112449.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_7112449
loop_
_publ_author_name
'Prodius, Denis'
'Macaev, Fliur'
'Stingaci, Eugenia'
'Pogrebnoi, Vsevolod'
'Mereacre, Valeriu'
'Novitchi, Ghenadie'
'Kostakis, George E.'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Catalytic "triangles": binding of iron in task-specific ionic liquids
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1915
_journal_page_last               1917
_journal_paper_doi               10.1039/c2cc36741f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C36 H64 Cl28 Fe10 N12 O21, 7(Cl4 Fe), 5(H2 O)'
_chemical_formula_sum            'C36 H64 Cl28 Fe10 N12 O21'
_chemical_formula_weight         2552.09
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 109.243(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6816(9)
_cell_length_b                   26.2169(14)
_cell_length_c                   15.5404(10)
_cell_measurement_reflns_used    31601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.39
_cell_volume                     4878.1(6)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67061
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0596
_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)+(0.1173P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                6622
_reflns_number_total             9461
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108889
_cod_data_source_file            c2cc36741f.txt
_cod_data_source_block           fe37s
_cod_original_cell_volume        4878.1(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7112449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.44009(8) 0.2500 0.19156(7) 0.0383(2) Uani 1 2 d S . .
Fe2 Fe 0.67141(8) 0.2500 0.36962(7) 0.0376(2) Uani 1 2 d S . .
Fe3 Fe 0.68962(10) 0.2500 0.16292(8) 0.0458(3) Uani 1 2 d S . .
O1 O 0.6008(4) 0.2500 0.2418(3) 0.0408(11) Uani 1 2 d S . .
O2 O 0.4200(3) 0.30488(14) 0.2754(3) 0.0440(8) Uani 1 1 d . . .
O3 O 0.5755(3) 0.30507(13) 0.3975(2) 0.0409(8) Uani 1 1 d . . .
C1 C 0.4806(4) 0.32128(17) 0.3507(4) 0.0372(11) Uani 1 1 d . . .
C2 C 0.4304(4) 0.36516(19) 0.3884(4) 0.0431(12) Uani 1 1 d . . .
H2A H 0.4110 0.3931 0.3430 0.052 Uiso 1 1 calc R . .
H2B H 0.3602 0.3533 0.3967 0.052 Uiso 1 1 calc R . .
N1 N 0.5028(4) 0.38532(15) 0.4741(3) 0.0424(10) Uani 1 1 d . . .
C3 C 0.5148(5) 0.3687(2) 0.5567(4) 0.0489(13) Uani 1 1 d . . .
H3A H 0.4752 0.3406 0.5699 0.059 Uiso 1 1 calc R . .
N2 N 0.5887(4) 0.39601(17) 0.6181(3) 0.0482(11) Uani 1 1 d . . .
C4 C 0.6227(8) 0.4339(3) 0.5725(5) 0.087(3) Uani 1 1 d . . .
H4A H 0.6751 0.4600 0.5993 0.104 Uiso 1 1 calc R . .
C5 C 0.5689(8) 0.4274(3) 0.4833(5) 0.082(2) Uani 1 1 d . . .
H5A H 0.5755 0.4482 0.4353 0.099 Uiso 1 1 calc R . .
C6 C 0.6225(6) 0.3905(3) 0.7177(4) 0.0618(16) Uani 1 1 d . . .
H6A H 0.5731 0.3660 0.7331 0.093 Uiso 1 1 calc R . .
H6B H 0.6173 0.4236 0.7452 0.093 Uiso 1 1 calc R . .
H6C H 0.6997 0.3782 0.7412 0.093 Uiso 1 1 calc R . .
O4 O 0.7824(3) 0.30615(14) 0.3718(3) 0.0458(8) Uani 1 1 d . . .
O5 O 0.7949(3) 0.30477(16) 0.2314(3) 0.0571(10) Uani 1 1 d . . .
C7 C 0.8150(5) 0.3234(2) 0.3086(5) 0.0510(14) Uani 1 1 d . . .
C8 C 0.8850(6) 0.3712(2) 0.3247(5) 0.0632(17) Uani 1 1 d . . .
H8A H 0.9531 0.3643 0.3088 0.076 Uiso 1 1 calc R . .
H8B H 0.8423 0.3982 0.2834 0.076 Uiso 1 1 calc R . .
N3 N 0.9178(4) 0.38979(17) 0.4177(4) 0.0520(12) Uani 1 1 d . . .
C9 C 1.0015(6) 0.3739(3) 0.4837(6) 0.0693(19) Uani 1 1 d . . .
H9A H 1.0508 0.3477 0.4784 0.083 Uiso 1 1 calc R . .
N4 N 1.0111(4) 0.3984(2) 0.5602(4) 0.0668(15) Uani 1 1 d . . .
C10 C 0.9305(9) 0.4329(4) 0.5396(7) 0.115(4) Uani 1 1 d . . .
H10A H 0.9160 0.4570 0.5801 0.138 Uiso 1 1 calc R . .
C11 C 0.8738(10) 0.4274(5) 0.4516(7) 0.135(5) Uani 1 1 d . . .
H11A H 0.8114 0.4474 0.4179 0.161 Uiso 1 1 calc R . .
C12 C 1.0960(7) 0.3906(5) 0.6512(8) 0.120(4) Uani 1 1 d . . .
H12A H 1.0994 0.3543 0.6672 0.181 Uiso 1 1 calc R . .
H12B H 1.0757 0.4105 0.6967 0.181 Uiso 1 1 calc R . .
H12C H 1.1692 0.4018 0.6498 0.181 Uiso 1 1 calc R . .
O6 O 0.6023(4) 0.30546(16) 0.0825(3) 0.0557(10) Uani 1 1 d . . .
O7 O 0.4321(3) 0.30503(15) 0.0980(3) 0.0493(9) Uani 1 1 d . . .
C13 C 0.5043(5) 0.3217(2) 0.0658(4) 0.0511(13) Uani 1 1 d . . .
C14 C 0.4752(6) 0.3662(3) 0.0011(5) 0.0609(16) Uani 1 1 d . . .
H14A H 0.5226 0.3956 0.0298 0.073 Uiso 1 1 calc R . .
H14B H 0.4924 0.3572 -0.0547 0.073 Uiso 1 1 calc R . .
N5 N 0.3582(5) 0.3811(2) -0.0244(4) 0.0594(13) Uani 1 1 d . . .
C15 C 0.3211(6) 0.4218(3) 0.0065(4) 0.0647(17) Uani 1 1 d . . .
H15A H 0.3663 0.4457 0.0485 0.078 Uiso 1 1 calc R . .
N6 N 0.2117(5) 0.4241(3) -0.0301(4) 0.0726(16) Uani 1 1 d . . .
C16 C 0.1787(7) 0.3829(4) -0.0892(6) 0.089(2) Uani 1 1 d . . .
H16A H 0.1042 0.3748 -0.1254 0.107 Uiso 1 1 calc R . .
C17 C 0.2694(7) 0.3568(3) -0.0862(6) 0.083(2) Uani 1 1 d . . .
H17A H 0.2724 0.3270 -0.1202 0.100 Uiso 1 1 calc R . .
C18 C 0.1396(7) 0.4646(4) -0.0163(6) 0.093(3) Uani 1 1 d . . .
H18A H 0.1854 0.4905 0.0248 0.140 Uiso 1 1 calc R . .
H18B H 0.0864 0.4502 0.0107 0.140 Uiso 1 1 calc R . .
H18C H 0.0987 0.4803 -0.0750 0.140 Uiso 1 1 calc R . .
O8 O 0.2695(5) 0.2500 0.1373(4) 0.0551(14) Uani 1 2 d S . .
O9 O 0.7489(5) 0.2500 0.5104(4) 0.0580(14) Uani 1 2 d S . .
O10 O 0.7816(5) 0.2500 0.0752(4) 0.0641(16) Uani 1 2 d S . .
Fe4 Fe 0.14178(7) 0.46939(3) 0.25193(6) 0.0479(2) Uani 1 1 d . . .
Cl41 Cl 0.30135(13) 0.46313(7) 0.22630(12) 0.0656(4) Uani 1 1 d . . .
Cl42 Cl 0.09043(14) 0.54957(6) 0.22828(15) 0.0715(5) Uani 1 1 d . . .
Cl43 Cl 0.01379(15) 0.42118(6) 0.15910(12) 0.0662(4) Uani 1 1 d . . .
Cl44 Cl 0.17072(17) 0.45076(6) 0.39538(12) 0.0680(4) Uani 1 1 d . . .
Fe5 Fe 0.62154(8) 0.49314(3) 0.22989(6) 0.0554(2) Uani 1 1 d . . .
Cl51 Cl 0.58352(14) 0.41168(5) 0.23967(12) 0.0603(4) Uani 1 1 d . . .
Cl52 Cl 0.63647(15) 0.53083(6) 0.35921(12) 0.0635(4) Uani 1 1 d . . .
Cl53 Cl 0.78276(18) 0.49690(7) 0.20747(17) 0.0872(6) Uani 1 1 d . . .
Cl54 Cl 0.49139(18) 0.52927(7) 0.11654(12) 0.0741(5) Uani 1 1 d . . .
Fe6 Fe 0.57189(13) 0.7500 0.26671(11) 0.0661(4) Uani 1 2 d S . .
Cl61 Cl 0.65799(18) 0.67913(6) 0.31861(16) 0.0813(6) Uani 1 1 d . . .
Cl62 Cl 0.4117(2) 0.7500 0.2940(3) 0.0862(8) Uani 1 2 d S . .
Cl63 Cl 0.5429(4) 0.7500 0.1197(2) 0.1152(13) Uani 1 2 d S . .
Fe7 Fe 0.81470(11) 0.7500 0.59751(14) 0.0771(5) Uani 1 2 d SD . .
Cl71 Cl 0.85676(16) 0.68191(7) 0.6823(2) 0.1038(8) Uani 1 1 d D A .
Cl72 Cl 0.63590(17) 0.7500 0.52439(15) 0.0532(5) Uani 1 2 d SD A .
Cl73 Cl 0.9347(6) 0.7500 0.5375(8) 0.107(3) Uani 0.50 2 d SPD A 1
Cl74 Cl 0.8970(6) 0.7500 0.4855(4) 0.0707(18) Uani 0.50 2 d SPD A 2
Fe8 Fe 0.95145(17) 0.26280(9) 0.76222(17) 0.0847(10) Uani 0.50 1 d PDU B -3
Cl81 Cl 0.8693(8) 0.1905(3) 0.7284(12) 0.288(9) Uani 0.50 1 d PDU B -3
Cl82 Cl 0.8650(6) 0.32056(19) 0.6728(4) 0.103(2) Uani 0.50 1 d PDU B -3
Cl83 Cl 1.1230(3) 0.2569(7) 0.7704(4) 0.121(4) Uani 0.50 1 d PDU B -3
Cl84 Cl 0.9449(9) 0.2893(5) 0.8933(5) 0.285(8) Uani 0.50 1 d PDU B -3
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'
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
O1 Fe1 O2 94.59(15) . .
O1 Fe1 O2 94.58(15) . 4_565
O2 Fe1 O2 91.2(2) . 4_565
O1 Fe1 O7 94.98(15) . .
O2 Fe1 O7 88.21(15) . .
O2 Fe1 O7 170.43(16) 4_565 .
O1 Fe1 O7 94.98(15) . 4_565
O2 Fe1 O7 170.43(16) . 4_565
O2 Fe1 O7 88.21(15) 4_565 4_565
O7 Fe1 O7 90.7(2) . 4_565
O1 Fe1 O8 179.6(2) . .
O2 Fe1 O8 85.68(16) . .
O2 Fe1 O8 85.68(16) 4_565 .
O7 Fe1 O8 84.75(16) . .
O7 Fe1 O8 84.75(16) 4_565 .
O1 Fe2 O3 96.60(15) . .
O1 Fe2 O3 96.60(15) . 4_565
O3 Fe2 O3 90.95(19) . 4_565
O1 Fe2 O4 95.94(15) . .
O3 Fe2 O4 86.64(14) . .
O3 Fe2 O4 167.42(16) 4_565 .
O1 Fe2 O4 95.94(15) . 4_565
O3 Fe2 O4 167.42(16) . 4_565
O3 Fe2 O4 86.63(14) 4_565 4_565
O4 Fe2 O4 93.0(2) . 4_565
O1 Fe2 O9 179.9(2) . .
O3 Fe2 O9 83.33(15) . .
O3 Fe2 O9 83.33(15) 4_565 .
O4 Fe2 O9 84.13(16) . .
O4 Fe2 O9 84.13(16) 4_565 .
O1 Fe3 O6 94.50(15) . 4_565
O1 Fe3 O6 94.50(15) . .
O6 Fe3 O6 93.4(3) 4_565 .
O1 Fe3 O5 95.12(16) . .
O6 Fe3 O5 170.32(15) 4_565 .
O6 Fe3 O5 86.89(19) . .
O1 Fe3 O5 95.12(16) . 4_565
O6 Fe3 O5 86.89(19) 4_565 4_565
O6 Fe3 O5 170.32(15) . 4_565
O5 Fe3 O5 91.2(3) . 4_565
O1 Fe3 O10 178.6(3) . .
O6 Fe3 O10 84.53(17) 4_565 .
O6 Fe3 O10 84.52(17) . .
O5 Fe3 O10 85.87(18) . .
O5 Fe3 O10 85.88(18) 4_565 .
Fe2 O1 Fe3 119.8(3) . .
Fe2 O1 Fe1 119.8(2) . .
Fe3 O1 Fe1 120.4(3) . .
C1 O2 Fe1 133.2(3) . .
C1 O3 Fe2 130.2(3) . .
O2 C1 O3 127.1(4) . .
O2 C1 C2 114.6(4) . .
O3 C1 C2 118.3(5) . .
N1 C2 C1 114.3(4) . .
N1 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
N1 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C3 N1 C5 107.3(5) . .
C3 N1 C2 127.7(4) . .
C5 N1 C2 125.0(5) . .
N2 C3 N1 110.7(5) . .
N2 C3 H3A 124.6 . .
N1 C3 H3A 124.6 . .
C3 N2 C4 106.9(5) . .
C3 N2 C6 127.2(5) . .
C4 N2 C6 125.7(5) . .
C5 C4 N2 107.7(6) . .
C5 C4 H4A 126.2 . .
N2 C4 H4A 126.2 . .
C4 C5 N1 107.2(6) . .
C4 C5 H5A 126.4 . .
N1 C5 H5A 126.4 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 O4 Fe2 130.3(4) . .
C7 O5 Fe3 132.9(4) . .
O5 C7 O4 126.4(5) . .
O5 C7 C8 114.1(5) . .
O4 C7 C8 119.4(6) . .
N3 C8 C7 113.9(5) . .
N3 C8 H8A 108.8 . .
C7 C8 H8A 108.8 . .
N3 C8 H8B 108.8 . .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C9 N3 C11 105.7(7) . .
C9 N3 C8 125.4(5) . .
C11 N3 C8 128.7(7) . .
N3 C9 N4 111.7(6) . .
N3 C9 H9A 124.2 . .
N4 C9 H9A 124.2 . .
C9 N4 C10 106.3(7) . .
C9 N4 C12 127.9(7) . .
C10 N4 C12 125.9(8) . .
N4 C10 C11 106.7(7) . .
N4 C10 H10A 126.6 . .
C11 C10 H10A 126.6 . .
N3 C11 C10 109.5(8) . .
N3 C11 H11A 125.2 . .
C10 C11 H11A 125.2 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 O6 Fe3 133.0(4) . .
C13 O7 Fe1 131.4(4) . .
O6 C13 O7 127.0(5) . .
O6 C13 C14 114.0(5) . .
O7 C13 C14 119.0(5) . .
N5 C14 C13 113.1(5) . .
N5 C14 H14A 109.0 . .
C13 C14 H14A 109.0 . .
N5 C14 H14B 109.0 . .
C13 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C15 N5 C17 108.8(6) . .
C15 N5 C14 124.9(6) . .
C17 N5 C14 126.3(6) . .
N6 C15 N5 109.4(7) . .
N6 C15 H15A 125.3 . .
N5 C15 H15A 125.3 . .
C15 N6 C16 107.2(7) . .
C15 N6 C18 126.2(8) . .
C16 N6 C18 126.5(7) . .
C17 C16 N6 107.9(8) . .
C17 C16 H16A 126.0 . .
N6 C16 H16A 126.0 . .
C16 C17 N5 106.7(8) . .
C16 C17 H17A 126.7 . .
N5 C17 H17A 126.7 . .
N6 C18 H18A 109.5 . .
N6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Cl43 Fe4 Cl44 112.45(7) . .
Cl43 Fe4 Cl41 111.47(8) . .
Cl44 Fe4 Cl41 108.23(8) . .
Cl43 Fe4 Cl42 109.18(8) . .
Cl44 Fe4 Cl42 108.94(8) . .
Cl41 Fe4 Cl42 106.36(7) . .
Cl53 Fe5 Cl52 108.85(9) . .
Cl53 Fe5 Cl54 110.38(9) . .
Cl52 Fe5 Cl54 110.90(8) . .
Cl53 Fe5 Cl51 106.97(7) . .
Cl52 Fe5 Cl51 109.16(7) . .
Cl54 Fe5 Cl51 110.48(8) . .
Cl61 Fe6 Cl61 117.68(15) . 4_575
Cl61 Fe6 Cl63 106.16(9) . .
Cl61 Fe6 Cl63 106.16(9) 4_575 .
Cl61 Fe6 Cl62 108.09(7) . .
Cl61 Fe6 Cl62 108.09(7) 4_575 .
Cl63 Fe6 Cl62 110.58(18) . .
Cl73 Fe7 Cl72 124.8(3) . .
Cl73 Fe7 Cl71 101.92(19) . 4_575
Cl72 Fe7 Cl71 108.74(7) . 4_575
Cl73 Fe7 Cl71 101.92(19) . .
Cl72 Fe7 Cl71 108.74(7) . .
Cl71 Fe7 Cl71 110.08(17) 4_575 .
Cl72 Fe7 Cl74 105.0(2) . .
Cl71 Fe7 Cl74 112.03(12) 4_575 .
Cl71 Fe7 Cl74 112.03(12) . .
Cl82 Fe8 Cl83 112.9(4) . .
Cl82 Fe8 Cl81 111.7(3) . .
Cl83 Fe8 Cl81 110.6(5) . .
Cl82 Fe8 Cl84 102.5(4) . .
Cl83 Fe8 Cl84 108.6(3) . .
Cl81 Fe8 Cl84 110.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.927(5) .
Fe1 O2 2.013(4) .
Fe1 O2 2.013(4) 4_565
Fe1 O7 2.027(4) .
Fe1 O7 2.027(4) 4_565
Fe1 O8 2.047(6) .
Fe2 O1 1.891(5) .
Fe2 O3 2.025(3) .
Fe2 O3 2.025(3) 4_565
Fe2 O4 2.029(4) .
Fe2 O4 2.029(4) 4_565
Fe2 O9 2.082(6) .
Fe3 O1 1.919(5) .
Fe3 O6 1.998(4) 4_565
Fe3 O6 1.998(4) .
Fe3 O5 2.010(4) .
Fe3 O5 2.010(4) 4_565
Fe3 O10 2.066(5) .
O2 C1 1.246(6) .
O3 C1 1.257(6) .
C1 C2 1.522(6) .
C2 N1 1.446(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N1 C3 1.315(7) .
N1 C5 1.363(7) .
C3 N2 1.309(7) .
C3 H3A 0.9500 .
N2 C4 1.370(8) .
N2 C6 1.471(8) .
C4 C5 1.339(11) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O4 C7 1.268(7) .
O5 C7 1.242(7) .
C7 C8 1.509(8) .
C8 N3 1.451(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N3 C9 1.279(9) .
N3 C11 1.325(9) .
C9 N4 1.321(9) .
C9 H9A 0.9500 .
N4 C10 1.324(10) .
N4 C12 1.482(12) .
C10 C11 1.327(13) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O6 C13 1.256(7) .
O7 C13 1.257(7) .
C13 C14 1.505(8) .
C14 N5 1.458(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N5 C15 1.318(9) .
N5 C17 1.373(10) .
C15 N6 1.316(9) .
C15 H15A 0.9500 .
N6 C16 1.391(11) .
N6 C18 1.463(10) .
C16 C17 1.326(12) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
Fe4 Cl43 2.1839(19) .
Fe4 Cl44 2.1917(18) .
Fe4 Cl41 2.1936(17) .
Fe4 Cl42 2.1955(17) .
Fe5 Cl53 2.1865(19) .
Fe5 Cl52 2.1910(19) .
Fe5 Cl54 2.193(2) .
Fe5 Cl51 2.2056(16) .
Fe6 Cl61 2.171(2) .
Fe6 Cl61 2.171(2) 4_575
Fe6 Cl63 2.191(4) .
Fe6 Cl62 2.207(3) .
Fe7 Cl73 2.030(8) .
Fe7 Cl72 2.176(3) .
Fe7 Cl71 2.178(2) 4_575
Fe7 Cl71 2.178(2) .
Fe7 Cl74 2.305(6) .
Fe8 Cl82 2.103(6) .
Fe8 Cl83 2.142(5) .
Fe8 Cl81 2.144(8) .
Fe8 Cl84 2.179(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.099 0.250 0.113 79 23 '2 H2O (= 20 e)'
2 -0.100 0.750 0.887 78 23 '2 H2O (= 20 e)'
3 0.237 0.624 0.027 79 15 '1.5 H2O (= 15 e)'
4 0.237 0.876 0.027 79 15 '1.5 H2O (= 15 e)'
5 0.762 0.124 0.973 78 15 '1.5 H2O (= 15 e)'
6 0.763 0.376 0.973 79 15 '1.5 H2O (= 15 e)'
