#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340621.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_4340621
loop_
_publ_author_name
'Seredyuk, Maksym'
'Muñoz, M Carmen'
'Ksenofontov, Vadim'
'Gütlich, Philipp'
'Galyametdinov, Yury'
'Real, Jose A.'
_publ_section_title
;
 Spin Crossover Star-Shaped Metallomesogens of Iron(II).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8442
_journal_page_last               8454
_journal_paper_doi               10.1021/ic5010159
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C31 H52 Cl2 Fe N10 O9'
_chemical_formula_weight         835.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            18
_cell_length_a                   18.1143(4)
_cell_length_b                   18.1143(4)
_cell_length_c                   63.6511(17)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     18087.5(7)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      250(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.914
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            38622
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9194
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         13365
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.3495
_reflns_number_gt                6224
_reflns_number_total             13365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5010159_si_004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4340618--4340623.cif.'
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4340621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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
Fe1 Fe 0.6667 0.3333 0.464382(15) 0.0405(3) Uani 1 3 d S
Fe2 Fe 0.0000 0.0000 0.442484(14) 0.0339(2) Uani 1 3 d S
Fe3 Fe 0.3333 0.6667 0.372400(18) 0.0466(3) Uani 1 3 d S
Cl1 Cl 0.10749(8) 0.73083(8) 0.47079(2) 0.0601(3) Uani 1 1 d .
Cl2 Cl 0.28911(9) 0.01641(11) 0.39206(2) 0.0705(4) Uani 1 1 d D
N1 N 0.5613(2) 0.2675(2) 0.44536(5) 0.0452(8) Uani 1 1 d .
N2 N 0.7783(3) 0.4220(3) 0.47889(6) 0.0500(9) Uani 1 1 d .
N3 N 0.4325(2) 0.2430(3) 0.43677(6) 0.0551(9) Uani 1 1 d .
N4 N 0.6667 0.3333 0.51351(13) 0.0578(17) Uani 1 3 d S
N5 N 0.1025(2) 0.0330(2) 0.45959(5) 0.0388(7) Uani 1 1 d .
N6 N -0.1106(2) -0.0464(2) 0.42743(5) 0.0414(7) Uani 1 1 d .
N7 N 0.2096(2) 0.0131(2) 0.46723(6) 0.0490(8) Uani 1 1 d .
N8 N 0.0000 0.0000 0.39040(11) 0.0540(15) Uani 1 3 d S
N9 N 0.4024(2) 0.7749(2) 0.35145(6) 0.0498(8) Uani 1 1 d .
N10 N 0.2337(3) 0.5507(2) 0.38606(6) 0.0517(9) Uani 1 1 d .
N11 N 0.4268(3) 0.9029(3) 0.34205(6) 0.0563(9) Uani 1 1 d .
N12 N 0.3333 0.6667 0.41741(10) 0.0538(15) Uani 1 3 d S
C1 C 0.5381(3) 0.2236(3) 0.42691(7) 0.0526(10) Uani 1 1 d .
H1 H 0.5708 0.2066 0.4193 0.063 Uiso 1 1 calc R
C2 C 0.4587(3) 0.2087(3) 0.42151(8) 0.0574(11) Uani 1 1 d .
H2 H 0.4282 0.1802 0.4096 0.069 Uiso 1 1 calc R
C3 C 0.4969(2) 0.2789(2) 0.45087(7) 0.0434(9) Uani 1 1 d .
C4 C 0.8212(3) 0.4933(3) 0.46972(7) 0.0485(10) Uani 1 1 d .
H4 H 0.8737 0.5359 0.4747 0.058 Uiso 1 1 calc R
C5 C 0.8110(3) 0.4046(4) 0.49821(8) 0.0657(14) Uani 1 1 d .
H5A H 0.8687 0.4504 0.5008 0.079 Uiso 1 1 calc R
H5B H 0.8123 0.3520 0.4967 0.079 Uiso 1 1 calc R
C6 C 0.7543(3) 0.3971(4) 0.51649(7) 0.0610(12) Uani 1 1 d .
H6A H 0.7754 0.3837 0.5291 0.073 Uiso 1 1 calc R
H6B H 0.7578 0.4518 0.5187 0.073 Uiso 1 1 calc R
C7 C 0.4299(5) 0.3917(6) 0.41987(16) 0.115(3) Uani 1 1 d .
H7A H 0.4807 0.3867 0.4208 0.138 Uiso 1 1 calc R
H7B H 0.4269 0.4196 0.4326 0.138 Uiso 1 1 calc R
C8 C 0.3560(5) 0.3062(4) 0.41929(14) 0.094(2) Uani 1 1 d .
H8A H 0.3546 0.2807 0.4058 0.113 Uiso 1 1 calc R
H8B H 0.3048 0.3105 0.4204 0.113 Uiso 1 1 calc R
C9 C 0.3543(3) 0.2491(4) 0.43600(10) 0.0696(14) Uani 1 1 d .
H9A H 0.3057 0.1926 0.4338 0.084 Uiso 1 1 calc R
H9B H 0.3467 0.2697 0.4494 0.084 Uiso 1 1 calc R
C10 C 0.4406(7) 0.4509(6) 0.40062(18) 0.143(4) Uani 1 1 d .
H10A H 0.4914 0.5052 0.4024 0.172 Uiso 1 1 calc R
H10B H 0.3921 0.4589 0.3998 0.172 Uiso 1 1 calc R
H10C H 0.4448 0.4247 0.3879 0.172 Uiso 1 1 calc R
C11 C 0.1462(3) 0.0841(3) 0.47596(6) 0.0464(9) Uani 1 1 d .
H11 H 0.1328 0.1213 0.4828 0.056 Uiso 1 1 calc R
C12 C 0.2130(3) 0.0724(3) 0.48083(7) 0.0523(11) Uani 1 1 d .
H12 H 0.2530 0.0997 0.4914 0.063 Uiso 1 1 calc R
C13 C 0.1422(2) -0.0100(2) 0.45414(7) 0.0416(8) Uani 1 1 d .
C14 C -0.1743(3) -0.1094(3) 0.43643(7) 0.0450(9) Uani 1 1 d .
H14 H -0.2301 -0.1318 0.4318 0.054 Uiso 1 1 calc R
C15 C -0.1252(3) -0.0086(3) 0.40862(7) 0.0509(10) Uani 1 1 d .
H15A H -0.0989 0.0525 0.4105 0.061 Uiso 1 1 calc R
H15B H -0.1860 -0.0315 0.4068 0.061 Uiso 1 1 calc R
C16 C -0.0888(3) -0.0267(3) 0.38913(7) 0.0583(12) Uani 1 1 d .
H16A H -0.1204 -0.0875 0.3864 0.070 Uiso 1 1 calc R
H16B H -0.0976 0.0016 0.3773 0.070 Uiso 1 1 calc R
C17 C 0.2689(3) -0.0209(3) 0.46738(9) 0.0600(12) Uani 1 1 d .
H17A H 0.2491 -0.0678 0.4575 0.072 Uiso 1 1 calc R
H17B H 0.2695 -0.0427 0.4813 0.072 Uiso 1 1 calc R
C18 C 0.3583(3) 0.0473(3) 0.46153(10) 0.0653(13) Uani 1 1 d .
H18A H 0.3761 0.0964 0.4706 0.078 Uiso 1 1 calc R
H18B H 0.3587 0.0653 0.4472 0.078 Uiso 1 1 calc R
C19 C 0.4224(4) 0.0140(4) 0.46369(12) 0.0813(17) Uani 1 1 d .
H19A H 0.4793 0.0598 0.4604 0.098 Uiso 1 1 calc R
H19B H 0.4226 -0.0030 0.4781 0.098 Uiso 1 1 calc R
C20 C 0.4002(5) -0.0606(5) 0.44942(14) 0.101(2) Uani 1 1 d .
H20A H 0.4406 -0.0797 0.4514 0.122 Uiso 1 1 calc R
H20B H 0.4020 -0.0436 0.4351 0.122 Uiso 1 1 calc R
H20C H 0.3440 -0.1062 0.4527 0.122 Uiso 1 1 calc R
C21 C 0.4468(3) 0.7978(3) 0.33270(7) 0.0574(12) Uani 1 1 d .
H21 H 0.4642 0.7649 0.3253 0.069 Uiso 1 1 calc R
C22 C 0.4610(4) 0.8757(4) 0.32682(8) 0.0669(14) Uani 1 1 d .
H22 H 0.4888 0.9052 0.3147 0.080 Uiso 1 1 calc R
C23 C 0.3917(3) 0.8398(3) 0.35648(7) 0.0468(9) Uani 1 1 d .
C24 C 0.1645(3) 0.5111(3) 0.37570(7) 0.0519(10) Uani 1 1 d .
H24 H 0.1194 0.4592 0.3802 0.062 Uiso 1 1 calc R
C25 C 0.2409(4) 0.5177(4) 0.40637(8) 0.0694(15) Uani 1 1 d .
H25A H 0.2862 0.5039 0.4059 0.083 Uiso 1 1 calc R
H25B H 0.1880 0.4662 0.4097 0.083 Uiso 1 1 calc R
C26 C 0.2604(4) 0.5849(3) 0.42304(7) 0.0617(12) Uani 1 1 d .
H26A H 0.2110 0.5916 0.4250 0.074 Uiso 1 1 calc R
H26B H 0.2718 0.5660 0.4363 0.074 Uiso 1 1 calc R
C27 C 0.4223(5) 0.9827(3) 0.34149(10) 0.0776(17) Uani 1 1 d .
H27A H 0.4795 1.0311 0.3402 0.093 Uiso 1 1 calc R
H27B H 0.3983 0.9884 0.3546 0.093 Uiso 1 1 calc R
C28 C 0.3692(6) 0.9834(5) 0.32355(15) 0.111(3) Uani 1 1 d .
H28A H 0.3674 1.0359 0.3244 0.133 Uiso 1 1 calc R
H28B H 0.3986 0.9854 0.3106 0.133 Uiso 1 1 calc R
C29 C 0.2838(6) 0.9147(6) 0.32187(16) 0.115(3) Uani 1 1 d .
H29A H 0.2538 0.9141 0.3346 0.138 Uiso 1 1 calc R
H29B H 0.2855 0.8620 0.3216 0.138 Uiso 1 1 calc R
C30 C 0.2303(5) 0.9137(6) 0.30296(13) 0.102(2) Uani 1 1 d .
H30A H 0.1750 0.8633 0.3035 0.123 Uiso 1 1 calc R
H30B H 0.2583 0.9137 0.2902 0.123 Uiso 1 1 calc R
H30C H 0.2240 0.9632 0.3034 0.123 Uiso 1 1 calc R
O1 O 0.0738(4) 0.7830(3) 0.46523(10) 0.1203(19) Uani 1 1 d .
O2 O 0.0415(4) 0.6491(3) 0.47620(10) 0.127(2) Uani 1 1 d .
O3 O 0.1654(3) 0.7711(3) 0.48793(7) 0.0822(12) Uani 1 1 d .
O4 O 0.1520(5) 0.7234(6) 0.45408(11) 0.177(4) Uani 1 1 d .
O5 O 0.3194(17) 0.0948(8) 0.3818(4) 0.143(13) Uani 0.25 1 d PD
O6 O 0.3704(4) 0.0284(5) 0.39209(14) 0.153(3) Uani 1 1 d .
O7 O 0.2358(5) -0.0358(4) 0.37677(13) 0.159(3) Uani 1 1 d .
O8 O 0.259(2) -0.0586(12) 0.4035(4) 0.186(19) Uani 0.25 1 d PD
O5A O 0.2678(7) 0.0695(9) 0.3994(4) 0.192(7) Uani 0.75 1 d P
O8A O 0.2682(10) 0.0127(19) 0.4124(2) 0.283(12) Uani 0.75 1 d P
O9 O 0.6081(3) 0.1721(3) 0.32491(8) 0.1137(14) Uiso 1 1 d .
C31 C 0.6057(5) 0.1671(5) 0.30413(12) 0.1077(19) 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'
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
N1 Fe1 N1 89.05(14) 2_655 .
N1 Fe1 N1 89.05(14) 2_655 3_665
N1 Fe1 N1 89.05(14) . 3_665
N1 Fe1 N2 77.95(14) 2_655 3_665
N1 Fe1 N2 91.18(14) . 3_665
N1 Fe1 N2 166.99(14) 3_665 3_665
N1 Fe1 N2 91.18(14) 2_655 .
N1 Fe1 N2 166.99(14) . .
N1 Fe1 N2 77.95(14) 3_665 .
N2 Fe1 N2 101.59(13) 3_665 .
N1 Fe1 N2 166.99(14) 2_655 2_655
N1 Fe1 N2 77.95(14) . 2_655
N1 Fe1 N2 91.18(14) 3_665 2_655
N2 Fe1 N2 101.59(13) 3_665 2_655
N2 Fe1 N2 101.59(13) . 2_655
N5 Fe2 N5 92.39(13) 2 3
N5 Fe2 N5 92.39(13) 2 .
N5 Fe2 N5 92.39(13) 3 .
N5 Fe2 N6 172.78(14) 2 2
N5 Fe2 N6 88.47(13) 3 2
N5 Fe2 N6 80.42(13) . 2
N5 Fe2 N6 88.47(13) 2 .
N5 Fe2 N6 80.42(14) 3 .
N5 Fe2 N6 172.78(13) . .
N6 Fe2 N6 98.74(13) 2 .
N5 Fe2 N6 80.42(14) 2 3
N5 Fe2 N6 172.78(13) 3 3
N5 Fe2 N6 88.47(14) . 3
N6 Fe2 N6 98.74(13) 2 3
N6 Fe2 N6 98.74(13) . 3
N9 Fe3 N9 86.35(15) 2_665 3_565
N9 Fe3 N9 86.35(15) . 3_565
N9 Fe3 N9 86.35(15) 2_665 .
N10 Fe3 N9 92.40(14) 3_565 2_665
N10 Fe3 N9 75.56(14) . 2_665
N10 Fe3 N9 161.91(14) 2_665 2_665
N10 Fe3 N9 75.56(14) 3_565 .
N10 Fe3 N9 161.91(14) . .
N10 Fe3 N9 92.40(14) 2_665 .
N10 Fe3 N9 161.91(15) 3_565 3_565
N10 Fe3 N9 92.40(14) . 3_565
N10 Fe3 N9 75.56(14) 2_665 3_565
N10 Fe3 N10 104.78(11) 3_565 .
N10 Fe3 N10 104.78(11) 3_565 2_665
N10 Fe3 N10 104.78(11) . 2_665
O4 Cl1 O2 108.5(5) . .
O4 Cl1 O1 110.1(5) . .
O2 Cl1 O1 110.2(4) . .
O4 Cl1 O3 108.8(4) . .
O2 Cl1 O3 111.7(3) . .
O1 Cl1 O3 107.6(3) . .
O5A Cl2 O8A 60.4(12) . .
O5A Cl2 O7 113.8(7) . .
O8A Cl2 O7 124.7(10) . .
O5A Cl2 O6 125.2(5) . .
O8A Cl2 O6 105.1(9) . .
O7 Cl2 O6 116.1(5) . .
O5A Cl2 O5 61.6(14) . .
O8A Cl2 O5 117.3(18) . .
O7 Cl2 O5 98.8(8) . .
O6 Cl2 O5 89.7(14) . .
O5A Cl2 O8 115.1(13) . .
O8A Cl2 O8 58.9(13) . .
O7 Cl2 O8 84.2(15) . .
O6 Cl2 O8 91.0(15) . .
O5 Cl2 O8 176.2(16) . .
C3 N1 C1 106.2(4) . .
C3 N1 Fe1 112.7(3) . .
C1 N1 Fe1 140.3(3) . .
C4 N2 C5 119.8(4) . .
C4 N2 Fe1 116.7(3) . .
C5 N2 Fe1 123.5(3) . .
C3 N3 C2 106.2(4) . .
C3 N3 C9 128.0(4) . .
C2 N3 C9 125.3(4) . .
C6 N4 C6 118.28(18) 3_665 .
C6 N4 C6 118.28(18) 3_665 2_655
C6 N4 C6 118.28(18) . 2_655
C13 N5 C11 107.2(3) . .
C13 N5 Fe2 112.2(3) . .
C11 N5 Fe2 140.5(3) . .
C14 N6 C15 119.2(3) . .
C14 N6 Fe2 115.4(3) . .
C15 N6 Fe2 125.0(3) . .
C13 N7 C12 108.2(3) . .
C13 N7 C17 127.1(4) . .
C12 N7 C17 124.8(4) . .
C16 N8 C16 119.68(7) 2 .
C16 N8 C16 119.68(7) 2 3
C16 N8 C16 119.68(7) . 3
C23 N9 C21 105.3(4) . .
C23 N9 Fe3 112.3(3) . .
C21 N9 Fe3 141.8(3) . .
C24 N10 C25 119.5(4) . .
C24 N10 Fe3 116.7(3) . .
C25 N10 Fe3 123.7(3) . .
C23 N11 C22 106.5(4) . .
C23 N11 C27 127.3(4) . .
C22 N11 C27 125.9(4) . .
C26 N12 C26 114.1(2) 3_565 .
C26 N12 C26 114.1(2) 3_565 2_665
C26 N12 C26 114.1(2) . 2_665
N1 C1 C2 108.6(4) . .
N3 C2 C1 107.6(4) . .
N1 C3 N3 111.3(4) . .
N1 C3 C4 117.7(4) . 2_655
N3 C3 C4 131.0(4) . 2_655
N2 C4 C3 114.7(4) . 3_665
N2 C5 C6 109.6(4) . .
N4 C6 C5 113.5(5) . .
C8 C7 C10 116.0(7) . .
C7 C8 C9 114.4(6) . .
C8 C9 N3 113.1(5) . .
C12 C11 N5 109.2(4) . .
C11 C12 N7 106.6(4) . .
N5 C13 N7 108.8(4) . .
N5 C13 C14 116.9(3) . 2
N7 C13 C14 134.2(4) . 2
N6 C14 C13 114.2(3) . 3
N6 C15 C16 111.6(4) . .
N8 C16 C15 114.7(4) . .
N7 C17 C18 111.2(4) . .
C17 C18 C19 111.3(4) . .
C20 C19 C18 112.2(5) . .
C22 C21 N9 109.3(4) . .
C21 C22 N11 107.1(4) . .
N9 C23 N11 111.8(4) . .
N9 C23 C24 119.0(4) . 3_565
N11 C23 C24 129.2(4) . 3_565
N10 C24 C23 116.0(4) . 2_665
N10 C25 C26 108.9(4) . .
N12 C26 C25 111.9(4) . .
N11 C27 C28 112.0(5) . .
C29 C28 C27 118.2(7) . .
C28 C29 C30 118.2(8) . .
O5A O5 Cl2 55.1(7) . .
O8A O8 Cl2 58.7(8) . .
Cl2 O5A O8A 61.7(10) . .
Cl2 O5A O5 63.2(9) . .
O8A O5A O5 120.0(14) . .
O5A O8A Cl2 57.9(7) . .
O5A O8A O8 116.0(15) . .
Cl2 O8A O8 62.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.063(4) 2_655
Fe1 N1 2.063(4) .
Fe1 N1 2.063(4) 3_665
Fe1 N2 2.067(4) 3_665
Fe1 N2 2.067(4) .
Fe1 N2 2.067(4) 2_655
Fe2 N5 1.970(3) 2
Fe2 N5 1.970(3) 3
Fe2 N5 1.970(3) .
Fe2 N6 1.989(3) 2
Fe2 N6 1.989(3) .
Fe2 N6 1.989(3) 3
Fe3 N9 2.175(4) 2_665
Fe3 N9 2.175(4) .
Fe3 N9 2.175(4) 3_565
Fe3 N10 2.152(4) 3_565
Fe3 N10 2.152(4) .
Fe3 N10 2.152(4) 2_665
Cl1 O4 1.381(6) .
Cl1 O2 1.404(5) .
Cl1 O1 1.402(5) .
Cl1 O3 1.434(4) .
Cl2 O5A 1.289(8) .
Cl2 O8A 1.341(14) .
Cl2 O7 1.364(6) .
Cl2 O6 1.376(6) .
Cl2 O5 1.403(9) .
Cl2 O8 1.389(10) .
N1 C3 1.330(5) .
N1 C1 1.361(5) .
N2 C4 1.269(6) .
N2 C5 1.466(6) .
N3 C3 1.352(5) .
N3 C2 1.361(6) .
N3 C9 1.476(6) .
N4 C6 1.434(5) 3_665
N4 C6 1.434(5) .
N4 C6 1.434(5) 2_655
N5 C13 1.343(5) .
N5 C11 1.356(5) .
N6 C14 1.282(5) .
N6 C15 1.467(5) .
N7 C13 1.360(5) .
N7 C12 1.357(6) .
N7 C17 1.481(6) .
N8 C16 1.431(5) 2
N8 C16 1.431(5) .
N8 C16 1.431(5) 3
N9 C23 1.324(6) .
N9 C21 1.382(6) .
N10 C24 1.275(6) .
N10 C25 1.457(6) .
N11 C23 1.351(5) .
N11 C22 1.368(7) .
N11 C27 1.488(7) .
N12 C26 1.453(5) 3_565
N12 C26 1.453(5) .
N12 C26 1.453(5) 2_665
C1 C2 1.366(7) .
C3 C4 1.450(6) 2_655
C4 C3 1.450(6) 3_665
C5 C6 1.513(7) .
C7 C8 1.456(11) .
C7 C10 1.575(12) .
C8 C9 1.473(9) .
C11 C12 1.365(6) .
C13 C14 1.421(6) 2
C14 C13 1.421(6) 3
C15 C16 1.516(7) .
C17 C18 1.512(7) .
C18 C19 1.559(8) .
C19 C20 1.507(10) .
C21 C22 1.355(8) .
C23 C24 1.451(6) 3_565
C24 C23 1.451(6) 2_665
C25 C26 1.518(8) .
C27 C28 1.497(10) .
C28 C29 1.424(12) .
C29 C30 1.540(12) .
O5 O5A 1.38(3) .
O8 O8A 1.34(3) .
O5A O8A 1.32(2) .
O9 C31 1.325(8) .
