#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224594
loop_
_publ_author_name
'Sadeghi, Omid'
'Amini, Mostafa M.'
'Ng, Seik Weng'
_publ_section_title
Diaquahexa-μ₂-dichloroacetato-μ₃-oxido-tetrahydrofurandiiron(III)manganese(II)
_journal_coeditor_code           CI2991
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m101
_journal_paper_doi               10.1107/S1600536809054518
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe2 Mn (C2 H Cl2 O2)6 O (C4 H8 O) (H2 O)2]'
_chemical_formula_moiety         'C16 H18 Cl12 Fe2 Mn O16'
_chemical_formula_sum            'C16 H18 Cl12 Fe2 Mn O16'
_chemical_formula_weight         1058.34
_chemical_name_systematic
;
Diaquahexa-μ₂-dichloroacetato-μ₃-oxido-
tetrahydrofurandiiron(III)manganese(II)
;
_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                90.1310(10)
_cell_angle_beta                 100.0670(10)
_cell_angle_gamma                97.6770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3800(10)
_cell_length_b                   13.3160(10)
_cell_length_c                   15.4320(10)
_cell_measurement_reflns_used    4712
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     1880.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15425
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1141P)²+3.6071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                5788
_reflns_number_total             8543
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2991.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1880.1(2)
_cod_database_code               2224594
_cod_database_fobs_code          2224594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.48559(8) 0.58734(5) 0.15449(5) 0.02900(19) Uani d P 0.67 . .
Fe Fe2 0.70394(8) 0.77291(5) 0.26487(5) 0.03113(19) Uani d P 0.67 . .
Fe Fe3 0.62644(8) 0.55454(6) 0.36749(5) 0.0331(2) Uani d P 0.67 . .
Mn Mn1 0.48559(8) 0.58734(5) 0.15449(5) 0.02900(19) Uani d P 0.33 . .
Mn Mn2 0.70394(8) 0.77291(5) 0.26487(5) 0.03113(19) Uani d P 0.33 . .
Mn Mn3 0.62644(8) 0.55454(6) 0.36749(5) 0.0331(2) Uani d P 0.33 . .
Cl Cl1 0.7881(3) 0.31545(18) 0.11574(16) 0.0856(7) Uani d . 1 . .
Cl Cl2 0.5060(4) 0.21726(17) 0.1440(3) 0.1210(11) Uani d . 1 . .
Cl Cl3 0.9003(3) 0.83097(19) -0.00937(16) 0.0953(8) Uani d . 1 . .
Cl Cl4 0.9893(3) 0.6422(2) 0.0556(2) 0.1111(10) Uani d . 1 . .
Cl Cl5 0.3394(5) 0.9362(2) 0.0396(2) 0.1385(14) Uani d . 1 . .
Cl Cl6 0.3033(4) 0.9569(2) 0.2189(3) 0.1291(12) Uani d . 1 . .
Cl Cl7 0.1673(3) 0.30107(17) 0.22744(18) 0.0944(8) Uani d . 1 . .
Cl Cl8 0.0953(3) 0.4052(2) 0.37391(18) 0.1134(11) Uani d . 1 . .
Cl Cl9 0.5161(3) 0.77820(18) 0.60071(13) 0.0888(7) Uani d . 1 . .
Cl Cl10 0.6888(3) 0.94612(19) 0.53350(18) 0.1011(9) Uani d . 1 . .
Cl Cl11 1.2099(2) 0.7122(2) 0.3483(2) 0.1044(9) Uani d . 1 . .
Cl Cl12 1.1217(3) 0.7937(2) 0.5016(2) 0.1191(11) Uani d . 1 . .
O O1 0.5657(5) 0.4523(3) 0.1497(3) 0.0473(10) Uani d . 1 . .
O O2 0.6456(5) 0.4239(3) 0.2908(3) 0.0490(10) Uani d . 1 . .
O O3 0.6341(4) 0.6367(3) 0.0718(3) 0.0449(9) Uani d . 1 . .
O O4 0.7827(5) 0.7618(3) 0.1493(3) 0.0522(11) Uani d . 1 . .
O O5 0.3761(4) 0.7103(3) 0.1277(3) 0.0485(10) Uani d . 1 . .
O O6 0.5320(4) 0.8361(3) 0.2003(3) 0.0532(11) Uani d . 1 . .
O O7 0.3171(4) 0.5173(3) 0.2051(3) 0.0503(10) Uani d . 1 . .
O O8 0.3900(4) 0.4967(3) 0.3482(2) 0.0421(9) Uani d . 1 . .
O O9 0.6494(6) 0.8139(3) 0.3790(3) 0.0556(11) Uani d . 1 . .
O O10 0.5825(4) 0.6753(3) 0.4504(3) 0.0426(9) Uani d . 1 . .
O O11 0.8568(4) 0.6037(3) 0.4047(3) 0.0487(10) Uani d . 1 . .
O O12 0.8968(4) 0.7428(3) 0.3279(3) 0.0523(11) Uani d . 1 . .
O O13 0.6045(4) 0.6424(2) 0.2557(2) 0.0310(7) Uani d . 1 . .
O O14 0.8102(5) 0.9224(3) 0.2647(3) 0.0485(10) Uani d D 1 . .
O O1w 0.3539(5) 0.5332(3) 0.0336(2) 0.0428(9) Uani d D 1 . .
H H11 0.354(9) 0.4734(18) 0.015(3) 0.07(2) Uiso d D 1 . .
H H12 0.336(7) 0.570(3) -0.011(2) 0.046(18) Uiso d D 1 . .
O O2w 0.6460(4) 0.4572(3) 0.4791(3) 0.0407(8) Uani d D 1 . .
H H21 0.580(7) 0.408(4) 0.481(5) 0.08(3) Uiso d D 1 . .
H H22 0.662(11) 0.489(6) 0.528(3) 0.13(4) Uiso d D 1 . .
C C1 0.6208(6) 0.4026(4) 0.2124(4) 0.0396(12) Uani d . 1 . .
C C2 0.6613(9) 0.2998(5) 0.1891(5) 0.0596(18) Uani d . 1 . .
H H2 0.7080 0.2706 0.2433 0.072 Uiso calc R 1 . .
C C3 0.7428(6) 0.7024(4) 0.0862(3) 0.0364(11) Uani d . 1 . .
C C4 0.8391(7) 0.7079(6) 0.0146(5) 0.0615(19) Uani d . 1 . .
H H4 0.7829 0.6730 -0.0391 0.074 Uiso calc R 1 . .
C C5 0.4141(6) 0.7987(4) 0.1553(4) 0.0425(13) Uani d . 1 . .
C C6 0.3003(8) 0.8696(5) 0.1314(7) 0.079(3) Uani d . 1 . .
H H6 0.2031 0.8299 0.1170 0.095 Uiso calc R 1 . .
C C7 0.3020(6) 0.4845(4) 0.2785(4) 0.0393(12) Uani d . 1 . .
C C8 0.1511(7) 0.4205(6) 0.2740(5) 0.0608(18) Uani d . 1 . .
H H8 0.0783 0.4525 0.2340 0.073 Uiso calc R 1 . .
C C9 0.6017(6) 0.7685(4) 0.4403(4) 0.0374(11) Uani d . 1 . .
C C10 0.5580(7) 0.8389(5) 0.5070(4) 0.0504(15) Uani d . 1 . .
H H10 0.4682 0.8634 0.4777 0.061 Uiso calc R 1 . .
C C11 0.9324(6) 0.6772(4) 0.3815(4) 0.0407(12) Uani d . 1 . .
C C12 1.0941(7) 0.6917(6) 0.4260(5) 0.0584(17) Uani d . 1 . .
H H12a 1.1148 0.6303 0.4580 0.070 Uiso calc R 1 . .
C C13 0.7881(14) 0.9875(9) 0.1903(8) 0.140(5) Uani d DU 1 . .
H H13A 0.7012 1.0197 0.1900 0.168 Uiso calc R 1 . .
H H13B 0.7769 0.9488 0.1356 0.168 Uiso calc R 1 . .
C C14 0.9230(15) 1.0664(10) 0.2007(8) 0.143(5) Uani d DU 1 . .
H H14A 1.0047 1.0406 0.1816 0.171 Uiso calc R 1 . .
H H14B 0.9039 1.1280 0.1700 0.171 Uiso calc R 1 . .
C C15 0.9457(18) 1.0811(8) 0.2983(8) 0.144(5) Uani d DU 1 . .
H H15A 0.8773 1.1229 0.3150 0.173 Uiso calc R 1 . .
H H15B 1.0445 1.1126 0.3213 0.173 Uiso calc R 1 . .
C C16 0.9183(18) 0.9741(9) 0.3316(9) 0.165(6) Uani d DU 1 . .
H H16A 1.0069 0.9424 0.3396 0.198 Uiso calc R 1 . .
H H16B 0.8833 0.9744 0.3871 0.198 Uiso calc R 1 . .
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'
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 Fe1 O7 . . 100.17(16) ?
O13 Fe1 O1 . . 98.93(16) ?
O7 Fe1 O1 . . 89.64(19) ?
O13 Fe1 O5 . . 95.75(16) ?
O7 Fe1 O5 . . 89.80(19) ?
O1 Fe1 O5 . . 165.17(16) ?
O13 Fe1 O3 . . 94.81(15) ?
O7 Fe1 O3 . . 164.61(16) ?
O1 Fe1 O3 . . 84.53(18) ?
O5 Fe1 O3 . . 92.22(18) ?
O13 Fe1 O1w . . 176.02(16) ?
O7 Fe1 O1w . . 83.07(16) ?
O1 Fe1 O1w . . 83.33(17) ?
O5 Fe1 O1w . . 81.89(17) ?
O3 Fe1 O1w . . 82.11(16) ?
O13 Fe2 O12 . . 98.58(16) ?
O13 Fe2 O9 . . 97.57(16) ?
O12 Fe2 O9 . . 90.9(2) ?
O13 Fe2 O6 . . 94.49(16) ?
O12 Fe2 O6 . . 166.89(17) ?
O9 Fe2 O6 . . 88.4(2) ?
O13 Fe2 O4 . . 94.61(16) ?
O12 Fe2 O4 . . 87.6(2) ?
O9 Fe2 O4 . . 167.81(17) ?
O6 Fe2 O4 . . 90.4(2) ?
O13 Fe2 O14 . . 175.47(16) ?
O12 Fe2 O14 . . 84.51(17) ?
O9 Fe2 O14 . . 85.66(17) ?
O6 Fe2 O14 . . 82.38(16) ?
O4 Fe2 O14 . . 82.17(17) ?
O13 Fe3 O2 . . 91.27(14) ?
O13 Fe3 O11 . . 94.02(15) ?
O2 Fe3 O11 . . 96.35(18) ?
O13 Fe3 O2w . . 177.25(15) ?
O2 Fe3 O2w . . 86.15(16) ?
O11 Fe3 O2w . . 87.23(16) ?
O13 Fe3 O10 . . 92.63(14) ?
O2 Fe3 O10 . . 172.53(16) ?
O11 Fe3 O10 . . 89.72(17) ?
O2w Fe3 O10 . . 89.82(15) ?
O13 Fe3 O8 . . 93.57(14) ?
O2 Fe3 O8 . . 85.85(17) ?
O11 Fe3 O8 . . 172.04(15) ?
O2w Fe3 O8 . . 85.28(15) ?
O10 Fe3 O8 . . 87.56(15) ?
C1 O1 Fe1 . . 128.2(4) ?
C1 O2 Fe3 . . 134.2(4) ?
C3 O3 Fe1 . . 129.1(3) ?
C3 O4 Fe2 . . 130.9(4) ?
C5 O5 Fe1 . . 128.3(4) ?
C5 O6 Fe2 . . 132.2(4) ?
C7 O7 Fe1 . . 134.5(4) ?
C7 O8 Fe3 . . 128.0(3) ?
C9 O9 Fe2 . . 135.5(4) ?
C9 O10 Fe3 . . 128.8(4) ?
C11 O11 Fe3 . . 130.0(4) ?
C11 O12 Fe2 . . 132.6(4) ?
Fe1 O13 Fe2 . . 123.79(18) ?
Fe1 O13 Fe3 . . 118.50(16) ?
Fe2 O13 Fe3 . . 117.70(17) ?
C16 O14 C13 . . 108.7(7) ?
C16 O14 Fe2 . . 127.9(5) ?
C13 O14 Fe2 . . 123.3(5) ?
Fe1 O1w H11 . . 121(4) ?
Fe1 O1w H12 . . 124(4) ?
H11 O1w H12 . . 107.6(17) ?
Fe3 O2w H21 . . 119(6) ?
Fe3 O2w H22 . . 114(7) ?
H21 O2w H22 . . 107.5(18) ?
O2 C1 O1 . . 129.0(5) ?
O2 C1 C2 . . 114.4(5) ?
O1 C1 C2 . . 116.5(5) ?
C1 C2 Cl2 . . 110.8(5) ?
C1 C2 Cl1 . . 110.0(5) ?
Cl2 C2 Cl1 . . 111.0(4) ?
C1 C2 H2 . . 108.3 ?
Cl2 C2 H2 . . 108.3 ?
Cl1 C2 H2 . . 108.3 ?
O4 C3 O3 . . 128.6(5) ?
O4 C3 C4 . . 117.0(5) ?
O3 C3 C4 . . 114.4(5) ?
C3 C4 Cl3 . . 112.5(5) ?
C3 C4 Cl4 . . 106.3(5) ?
Cl3 C4 Cl4 . . 110.5(4) ?
C3 C4 H4 . . 109.1 ?
Cl3 C4 H4 . . 109.1 ?
Cl4 C4 H4 . . 109.1 ?
O5 C5 O6 . . 128.3(5) ?
O5 C5 C6 . . 115.3(5) ?
O6 C5 C6 . . 116.4(6) ?
C5 C6 Cl5 . . 107.9(6) ?
C5 C6 Cl6 . . 111.4(6) ?
Cl5 C6 Cl6 . . 109.1(4) ?
C5 C6 H6 . . 109.5 ?
Cl5 C6 H6 . . 109.5 ?
Cl6 C6 H6 . . 109.5 ?
O8 C7 O7 . . 128.3(5) ?
O8 C7 C8 . . 121.0(5) ?
O7 C7 C8 . . 110.7(5) ?
C7 C8 Cl8 . . 114.3(5) ?
C7 C8 Cl7 . . 105.4(5) ?
Cl8 C8 Cl7 . . 110.5(4) ?
C7 C8 H8 . . 108.8 ?
Cl8 C8 H8 . . 108.8 ?
Cl7 C8 H8 . . 108.8 ?
O9 C9 O10 . . 127.3(5) ?
O9 C9 C10 . . 113.6(5) ?
O10 C9 C10 . . 119.1(5) ?
C9 C10 Cl9 . . 113.7(4) ?
C9 C10 Cl10 . . 111.5(4) ?
Cl9 C10 Cl10 . . 111.7(4) ?
C9 C10 H10 . . 106.5 ?
Cl9 C10 H10 . . 106.5 ?
Cl10 C10 H10 . . 106.5 ?
O11 C11 O12 . . 129.2(5) ?
O11 C11 C12 . . 115.5(5) ?
O12 C11 C12 . . 115.3(5) ?
C11 C12 Cl11 . . 111.3(5) ?
C11 C12 Cl12 . . 107.9(5) ?
Cl11 C12 Cl12 . . 111.4(4) ?
C11 C12 H12a . . 108.7 ?
Cl11 C12 H12a . . 108.7 ?
Cl12 C12 H12a . . 108.7 ?
O14 C13 C14 . . 106.2(8) ?
O14 C13 H13A . . 110.5 ?
C14 C13 H13A . . 110.5 ?
O14 C13 H13B . . 110.5 ?
C14 C13 H13B . . 110.5 ?
H13A C13 H13B . . 108.7 ?
C15 C14 C13 . . 97.9(9) ?
C15 C14 H14A . . 112.2 ?
C13 C14 H14A . . 112.2 ?
C15 C14 H14B . . 112.2 ?
C13 C14 H14B . . 112.2 ?
H14A C14 H14B . . 109.8 ?
C14 C15 C16 . . 103.8(10) ?
C14 C15 H15A . . 111.0 ?
C16 C15 H15A . . 111.0 ?
C14 C15 H15B . . 111.0 ?
C16 C15 H15B . . 111.0 ?
H15A C15 H15B . . 109.0 ?
O14 C16 C15 . . 104.4(8) ?
O14 C16 H16A . . 110.9 ?
C15 C16 H16A . . 110.9 ?
O14 C16 H16B . . 110.9 ?
C15 C16 H16B . . 110.9 ?
H16A C16 H16B . . 108.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O13 . 1.841(3) ?
Fe1 O7 . 2.004(4) ?
Fe1 O1 . 2.045(4) ?
Fe1 O5 . 2.052(4) ?
Fe1 O3 . 2.092(4) ?
Fe1 O1w . 2.116(4) ?
Fe2 O13 . 1.852(3) ?
Fe2 O12 . 1.991(4) ?
Fe2 O9 . 2.012(4) ?
Fe2 O6 . 2.026(4) ?
Fe2 O4 . 2.058(4) ?
Fe2 O14 . 2.104(4) ?
Fe3 O13 . 2.082(3) ?
Fe3 O2 . 2.146(4) ?
Fe3 O11 . 2.148(4) ?
Fe3 O2w . 2.155(4) ?
Fe3 O10 . 2.178(4) ?
Fe3 O8 . 2.216(4) ?
Cl1 C2 . 1.773(8) ?
Cl2 C2 . 1.740(9) ?
Cl3 C4 . 1.725(8) ?
Cl4 C4 . 1.781(9) ?
Cl5 C6 . 1.740(10) ?
Cl6 C6 . 1.774(10) ?
Cl7 C8 . 1.779(8) ?
Cl8 C8 . 1.717(7) ?
Cl9 C10 . 1.736(7) ?
Cl10 C10 . 1.751(7) ?
Cl11 C12 . 1.751(8) ?
Cl12 C12 . 1.752(8) ?
O1 C1 . 1.250(7) ?
O2 C1 . 1.217(7) ?
O3 C3 . 1.240(6) ?
O4 C3 . 1.226(7) ?
O5 C5 . 1.236(7) ?
O6 C5 . 1.240(7) ?
O7 C7 . 1.239(7) ?
O8 C7 . 1.232(7) ?
O9 C9 . 1.241(7) ?
O10 C9 . 1.244(6) ?
O11 C11 . 1.222(7) ?
O12 C11 . 1.241(7) ?
O14 C16 . 1.419(9) ?
O14 C13 . 1.442(8) ?
O1w H11 . 0.850(10) ?
O1w H12 . 0.850(10) ?
O2w H21 . 0.850(10) ?
O2w H22 . 0.850(10) ?
C1 C2 . 1.528(8) ?
C2 H2 . 0.98 ?
C3 C4 . 1.541(8) ?
C4 H4 . 0.98 ?
C5 C6 . 1.516(8) ?
C6 H6 . 0.98 ?
C7 C8 . 1.542(8) ?
C8 H8 . 0.98 ?
C9 C10 . 1.534(8) ?
C10 H10 . 0.98 ?
C11 C12 . 1.538(8) ?
C12 H12a . 0.98 ?
C13 C14 . 1.519(9) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.493(9) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.521(9) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H11 O3 2_665 0.850(10) 2.01(3) 2.809(6) 158(5) yes
O2w H22 O8 2_666 0.850(10) 2.06(4) 2.821(5) 149(7) yes
O2W H21 O10 2_666 0.84(6) 2.19(7) 2.950(6) 150(6) yes
O1W H12 Cl1 2_665 0.85(3) 2.47(4) 3.288(4) 160(6) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O13 Fe1 O1 C1 . . . . 30.2(5) ?
O7 Fe1 O1 C1 . . . . -70.1(5) ?
O5 Fe1 O1 C1 . . . . -157.9(6) ?
O3 Fe1 O1 C1 . . . . 124.2(5) ?
O1w Fe1 O1 C1 . . . . -153.2(5) ?
O13 Fe3 O2 C1 . . . . -14.5(6) ?
O11 Fe3 O2 C1 . . . . -108.7(6) ?
O2w Fe3 O2 C1 . . . . 164.6(6) ?
O8 Fe3 O2 C1 . . . . 79.0(6) ?
O13 Fe1 O3 C3 . . . . -16.7(5) ?
O7 Fe1 O3 C3 . . . . 176.6(6) ?
O1 Fe1 O3 C3 . . . . -115.2(5) ?
O5 Fe1 O3 C3 . . . . 79.3(5) ?
O1w Fe1 O3 C3 . . . . 160.8(5) ?
O13 Fe2 O4 C3 . . . . 18.4(6) ?
O12 Fe2 O4 C3 . . . . 116.8(6) ?
O9 Fe2 O4 C3 . . . . -160.3(8) ?
O6 Fe2 O4 C3 . . . . -76.2(6) ?
O14 Fe2 O4 C3 . . . . -158.4(6) ?
O13 Fe1 O5 C5 . . . . 19.9(5) ?
O7 Fe1 O5 C5 . . . . 120.1(5) ?
O1 Fe1 O5 C5 . . . . -152.1(7) ?
O3 Fe1 O5 C5 . . . . -75.2(5) ?
O1w Fe1 O5 C5 . . . . -156.9(5) ?
O13 Fe2 O6 C5 . . . . -13.1(6) ?
O12 Fe2 O6 C5 . . . . 162.4(8) ?
O9 Fe2 O6 C5 . . . . -110.6(6) ?
O4 Fe2 O6 C5 . . . . 81.6(6) ?
O14 Fe2 O6 C5 . . . . 163.6(6) ?
O13 Fe1 O7 C7 . . . . -23.4(6) ?
O1 Fe1 O7 C7 . . . . 75.7(6) ?
O5 Fe1 O7 C7 . . . . -119.2(6) ?
O3 Fe1 O7 C7 . . . . 143.2(6) ?
O1w Fe1 O7 C7 . . . . 159.0(6) ?
O13 Fe3 O8 C7 . . . . 28.5(5) ?
O2 Fe3 O8 C7 . . . . -62.6(5) ?
O2w Fe3 O8 C7 . . . . -149.0(5) ?
O10 Fe3 O8 C7 . . . . 120.9(5) ?
O13 Fe2 O9 C9 . . . . 18.2(6) ?
O12 Fe2 O9 C9 . . . . -80.6(6) ?
O6 Fe2 O9 C9 . . . . 112.5(6) ?
O4 Fe2 O9 C9 . . . . -163.2(8) ?
O14 Fe2 O9 C9 . . . . -165.0(6) ?
O13 Fe3 O10 C9 . . . . -25.7(5) ?
O11 Fe3 O10 C9 . . . . 68.3(5) ?
O2w Fe3 O10 C9 . . . . 155.5(5) ?
O8 Fe3 O10 C9 . . . . -119.2(5) ?
O13 Fe3 O11 C11 . . . . 17.7(5) ?
O2 Fe3 O11 C11 . . . . 109.4(5) ?
O2w Fe3 O11 C11 . . . . -164.8(5) ?
O10 Fe3 O11 C11 . . . . -74.9(5) ?
O13 Fe2 O12 C11 . . . . -30.9(6) ?
O9 Fe2 O12 C11 . . . . 66.9(6) ?
O6 Fe2 O12 C11 . . . . 153.6(8) ?
O4 Fe2 O12 C11 . . . . -125.2(6) ?
O14 Fe2 O12 C11 . . . . 152.4(6) ?
O7 Fe1 O13 Fe2 . . . . -137.2(2) ?
O1 Fe1 O13 Fe2 . . . . 131.6(2) ?
O5 Fe1 O13 Fe2 . . . . -46.3(2) ?
O3 Fe1 O13 Fe2 . . . . 46.4(2) ?
O7 Fe1 O13 Fe3 . . . . 41.6(2) ?
O1 Fe1 O13 Fe3 . . . . -49.6(2) ?
O5 Fe1 O13 Fe3 . . . . 132.5(2) ?
O3 Fe1 O13 Fe3 . . . . -134.8(2) ?
O12 Fe2 O13 Fe1 . . . . -135.3(2) ?
O9 Fe2 O13 Fe1 . . . . 132.7(2) ?
O6 Fe2 O13 Fe1 . . . . 43.7(3) ?
O4 Fe2 O13 Fe1 . . . . -47.0(3) ?
O12 Fe2 O13 Fe3 . . . . 45.9(2) ?
O9 Fe2 O13 Fe3 . . . . -46.1(2) ?
O6 Fe2 O13 Fe3 . . . . -135.1(2) ?
O4 Fe2 O13 Fe3 . . . . 134.2(2) ?
O2 Fe3 O13 Fe1 . . . . 43.2(2) ?
O11 Fe3 O13 Fe1 . . . . 139.6(2) ?
O10 Fe3 O13 Fe1 . . . . -130.5(2) ?
O8 Fe3 O13 Fe1 . . . . -42.8(2) ?
O2 Fe3 O13 Fe2 . . . . -138.0(2) ?
O11 Fe3 O13 Fe2 . . . . -41.5(2) ?
O10 Fe3 O13 Fe2 . . . . 48.4(2) ?
O8 Fe3 O13 Fe2 . . . . 136.1(2) ?
O12 Fe2 O14 C13 . . . . 139.5(9) ?
O9 Fe2 O14 C13 . . . . -129.2(9) ?
O6 Fe2 O14 C13 . . . . -40.2(9) ?
O4 Fe2 O14 C13 . . . . 51.2(9) ?
Fe3 O2 C1 O1 . . . . -4.6(10) ?
Fe3 O2 C1 C2 . . . . 176.5(5) ?
Fe1 O1 C1 C2 . . . . 175.7(4) ?
O2 C1 C2 Cl2 . . . . 114.7(6) ?
O1 C1 C2 Cl2 . . . . -64.4(7) ?
O2 C1 C2 Cl1 . . . . -122.3(5) ?
O1 C1 C2 Cl1 . . . . 58.7(7) ?
Fe2 O4 C3 C4 . . . . -172.8(5) ?
Fe1 O3 C3 O4 . . . . -7.7(9) ?
Fe1 O3 C3 C4 . . . . 171.8(4) ?
O4 C3 C4 Cl3 . . . . -41.7(8) ?
O3 C3 C4 Cl3 . . . . 138.7(5) ?
O4 C3 C4 Cl4 . . . . 79.4(6) ?
O3 C3 C4 Cl4 . . . . -100.2(5) ?
Fe1 O5 C5 C6 . . . . -173.3(5) ?
Fe2 O6 C5 C6 . . . . 169.0(5) ?
O5 C5 C6 Cl5 . . . . -97.9(6) ?
O6 C5 C6 Cl5 . . . . 82.8(7) ?
O5 C5 C6 Cl6 . . . . 142.3(5) ?
O6 C5 C6 Cl6 . . . . -37.0(8) ?
Fe3 O8 C7 O7 . . . . -13.7(9) ?
Fe3 O8 C7 C8 . . . . 165.3(4) ?
Fe1 O7 C7 C8 . . . . -169.9(5) ?
O8 C7 C8 Cl8 . . . . 20.3(8) ?
O7 C7 C8 Cl8 . . . . -160.5(5) ?
O8 C7 C8 Cl7 . . . . -101.2(6) ?
O7 C7 C8 Cl7 . . . . 78.0(6) ?
Fe2 O9 C9 C10 . . . . -171.7(5) ?
Fe3 O10 C9 O9 . . . . 1.0(9) ?
Fe3 O10 C9 C10 . . . . 178.3(4) ?
O9 C9 C10 Cl9 . . . . -171.3(5) ?
O10 C9 C10 Cl9 . . . . 11.0(7) ?
O9 C9 C10 Cl10 . . . . -44.0(7) ?
O10 C9 C10 Cl10 . . . . 138.4(5) ?
Fe3 O11 C11 C12 . . . . 176.9(4) ?
Fe2 O12 C11 C12 . . . . -170.4(4) ?
O11 C11 C12 Cl11 . . . . 131.1(5) ?
O12 C11 C12 Cl11 . . . . -49.9(7) ?
O11 C11 C12 Cl12 . . . . -106.4(6) ?
O12 C11 C12 Cl12 . . . . 72.7(6) ?
Fe2 O14 C13 C14 . . . . -157.0(8) ?
Fe2 O14 C16 C15 . . . . -175.9(8) ?
