#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340618.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_4340618
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                   17.9603(4)
_cell_length_b                   17.9603(4)
_cell_length_c                   62.8136(16)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     17547.3(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      120(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.868
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            28798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.423
_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         1.170
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+93.4517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                7303
_reflns_number_total             9955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5010159_si_003.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               4340618
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 0.3333 0.6667 0.036447(11) 0.01976(16) Uani 1 3 d S
Fe2 Fe 0.0000 0.0000 0.057392(10) 0.01698(15) Uani 1 3 d S
Fe3 Fe 0.6667 0.3333 0.128675(14) 0.02760(18) Uani 1 3 d S
Cl1 Cl 0.89382(5) 0.62388(5) 0.029914(12) 0.02883(17) Uani 1 1 d .
Cl2 Cl 0.70987(6) 0.72597(6) 0.107168(14) 0.0443(2) Uani 1 1 d .
O1 O 0.83315(16) 0.60241(16) 0.01272(4) 0.0385(6) Uani 1 1 d .
O2 O 0.8497(2) 0.5768(3) 0.04852(5) 0.0777(11) Uani 1 1 d .
O3 O 0.9573(2) 0.6020(2) 0.02430(5) 0.0592(9) Uani 1 1 d .
O4 O 0.9331(2) 0.71379(17) 0.03415(5) 0.0534(8) Uani 1 1 d .
O5 O 0.6262(2) 0.6551(2) 0.10841(7) 0.0828(13) Uani 1 1 d .
O6 O 0.7129(5) 0.8033(3) 0.10883(18) 0.218(5) Uani 1 1 d .
O7 O 0.7672(3) 0.7264(3) 0.12213(7) 0.0868(13) Uani 1 1 d .
O8 O 0.7406(10) 0.6912(10) 0.09066(19) 0.189(8) Uani 0.50 1 d P
O8A O 0.7333(5) 0.7625(9) 0.08716(15) 0.102(4) Uani 0.50 1 d P
N1 N 0.43630(15) 0.70405(15) 0.05433(4) 0.0216(5) Uani 1 1 d .
N2 N 0.41579(16) 0.77319(15) 0.02092(4) 0.0217(5) Uani 1 1 d .
N3 N 0.56741(16) 0.80731(16) 0.06271(4) 0.0252(5) Uani 1 1 d .
N4 N 0.3333 0.6667 -0.01707(7) 0.0257(9) Uani 1 3 d S
N5 N -0.10261(15) -0.07107(15) 0.04021(4) 0.0191(4) Uani 1 1 d .
N6 N -0.04480(16) -0.11084(15) 0.07263(4) 0.0217(5) Uani 1 1 d .
N7 N -0.21064(15) -0.20020(15) 0.03249(4) 0.0231(5) Uani 1 1 d .
N8 N 0.0000 0.0000 0.11069(7) 0.0312(10) Uani 1 3 d S
N9 N 0.59748(16) 0.37196(16) 0.14924(4) 0.0240(5) Uani 1 1 d .
N10 N 0.68467(18) 0.44828(19) 0.11455(4) 0.0338(6) Uani 1 1 d .
N11 N 0.56975(18) 0.47496(19) 0.15813(4) 0.0304(6) Uani 1 1 d .
N12 N 0.6667 0.3333 0.08185(8) 0.0328(10) Uani 1 3 d S
C1 C 0.4599(2) 0.6825(2) 0.07304(5) 0.0270(6) Uani 1 1 d .
H1 H 0.4265 0.6326 0.0808 0.032 Uiso 1 1 calc R
C2 C 0.5405(2) 0.7465(2) 0.07833(5) 0.0285(6) Uani 1 1 d .
H2 H 0.5715 0.7483 0.0904 0.034 Uiso 1 1 calc R
C3 C 0.50236(18) 0.77981(18) 0.04846(4) 0.0211(5) Uani 1 1 d .
C4 C 0.49064(19) 0.81843(18) 0.02963(5) 0.0232(6) Uani 1 1 d .
H4 H 0.5329 0.8709 0.0242 0.028 Uiso 1 1 calc R
C5 C 0.3956(2) 0.8071(2) 0.00192(5) 0.0278(6) Uani 1 1 d .
H5A H 0.4385 0.8672 0.0002 0.033 Uiso 1 1 calc R
H5B H 0.3402 0.8033 0.0038 0.033 Uiso 1 1 calc R
C6 C 0.3934(2) 0.7574(2) -0.01802(5) 0.0283(6) Uani 1 1 d .
H6A H 0.3790 0.7813 -0.0301 0.034 Uiso 1 1 calc R
H6B H 0.4504 0.7658 -0.0204 0.034 Uiso 1 1 calc R
C7 C 0.6468(2) 0.8915(2) 0.06308(6) 0.0335(7) Uani 1 1 d .
H7A H 0.6536 0.9202 0.0495 0.040 Uiso 1 1 calc R
H7B H 0.6958 0.8832 0.0650 0.040 Uiso 1 1 calc R
C8 C 0.6453(2) 0.9470(3) 0.08064(7) 0.0462(9) Uani 1 1 d .
H8A H 0.6482 0.9225 0.0942 0.055 Uiso 1 1 calc R
H8B H 0.6961 1.0035 0.0795 0.055 Uiso 1 1 calc R
C9 C 0.5677(3) 0.9566(3) 0.08049(7) 0.0518(10) Uani 1 1 d .
H9A H 0.5170 0.8998 0.0801 0.062 Uiso 1 1 calc R
H9B H 0.5680 0.9862 0.0675 0.062 Uiso 1 1 calc R
C10 C 0.5609(3) 1.0067(3) 0.09992(9) 0.0651(14) Uani 1 1 d .
H10A H 0.5097 1.0106 0.0987 0.078 Uiso 1 1 calc R
H10B H 0.6102 1.0635 0.1003 0.078 Uiso 1 1 calc R
H10C H 0.5586 0.9769 0.1128 0.078 Uiso 1 1 calc R
C11 C -0.14760(18) -0.06319(19) 0.02372(4) 0.0220(5) Uani 1 1 d .
H11 H -0.1348 -0.0120 0.0170 0.026 Uiso 1 1 calc R
C12 C -0.21475(19) -0.1430(2) 0.01869(5) 0.0250(6) Uani 1 1 d .
H12 H -0.2552 -0.1559 0.0080 0.030 Uiso 1 1 calc R
C13 C -0.14223(18) -0.15398(18) 0.04543(5) 0.0214(5) Uani 1 1 d .
C14 C -0.10817(19) -0.17632(19) 0.06360(5) 0.0235(6) Uani 1 1 d .
H14 H -0.1298 -0.2325 0.0683 0.028 Uiso 1 1 calc R
C15 C -0.0056(2) -0.1249(2) 0.09142(5) 0.0280(6) Uani 1 1 d .
H15A H 0.0562 -0.0964 0.0895 0.034 Uiso 1 1 calc R
H15B H -0.0269 -0.1860 0.0931 0.034 Uiso 1 1 calc R
C16 C -0.0263(2) -0.0899(2) 0.11163(5) 0.0318(7) Uani 1 1 d .
H16A H -0.0879 -0.1225 0.1141 0.038 Uiso 1 1 calc R
H16B H 0.0016 -0.0993 0.1237 0.038 Uiso 1 1 calc R
C17 C -0.26975(19) -0.29411(19) 0.03243(5) 0.0273(6) Uani 1 1 d .
H17A H -0.2511 -0.3206 0.0430 0.033 Uiso 1 1 calc R
H17B H -0.2676 -0.3171 0.0186 0.033 Uiso 1 1 calc R
C18 C -0.3611(2) -0.3165(2) 0.03714(6) 0.0306(7) Uani 1 1 d .
H18A H -0.3782 -0.2866 0.0272 0.037 Uiso 1 1 calc R
H18B H -0.3638 -0.2969 0.0514 0.037 Uiso 1 1 calc R
C19 C -0.4242(2) -0.4130(2) 0.03558(6) 0.0336(7) Uani 1 1 d .
H19A H -0.4819 -0.4235 0.0382 0.040 Uiso 1 1 calc R
H19B H -0.4226 -0.4321 0.0212 0.040 Uiso 1 1 calc R
C20 C -0.4048(2) -0.4658(2) 0.05123(6) 0.0392(8) Uani 1 1 d .
H20A H -0.4463 -0.5256 0.0495 0.047 Uiso 1 1 calc R
H20B H -0.4078 -0.4484 0.0655 0.047 Uiso 1 1 calc R
H20C H -0.3482 -0.4566 0.0486 0.047 Uiso 1 1 calc R
C21 C 0.5518(2) 0.3497(2) 0.16790(5) 0.0293(6) Uani 1 1 d .
H21 H 0.5355 0.2995 0.1756 0.035 Uiso 1 1 calc R
C22 C 0.5342(2) 0.4124(2) 0.17348(5) 0.0337(7) Uani 1 1 d .
H22 H 0.5038 0.4128 0.1854 0.040 Uiso 1 1 calc R
C23 C 0.60728(19) 0.4480(2) 0.14373(5) 0.0240(6) Uani 1 1 d .
C24 C 0.6539(2) 0.4888(2) 0.12442(5) 0.0297(7) Uani 1 1 d .
H24 H 0.6608 0.5408 0.1196 0.036 Uiso 1 1 calc R
C25 C 0.7279(3) 0.4823(3) 0.09409(6) 0.0550(12) Uani 1 1 d .
H25A H 0.7864 0.4929 0.0947 0.066 Uiso 1 1 calc R
H25B H 0.7299 0.5361 0.0910 0.066 Uiso 1 1 calc R
C26 C 0.6784(3) 0.4171(2) 0.07682(5) 0.0389(8) Uani 1 1 d .
H26A H 0.6226 0.4125 0.0750 0.047 Uiso 1 1 calc R
H26B H 0.7092 0.4369 0.0635 0.047 Uiso 1 1 calc R
C27 C 0.5723(2) 0.5584(2) 0.15859(6) 0.0388(8) Uani 1 1 d .
H27A H 0.5141 0.5485 0.1597 0.047 Uiso 1 1 calc R
H27B H 0.5971 0.5891 0.1454 0.047 Uiso 1 1 calc R
C28 C 0.6252(3) 0.6131(3) 0.17737(7) 0.0471(9) Uani 1 1 d .
H28A H 0.6241 0.6665 0.1773 0.056 Uiso 1 1 calc R
H28B H 0.5984 0.5830 0.1905 0.056 Uiso 1 1 calc R
C29 C 0.7178(3) 0.6337(3) 0.17722(7) 0.0472(9) Uani 1 1 d .
H29A H 0.7452 0.6650 0.1643 0.057 Uiso 1 1 calc R
H29B H 0.7191 0.5804 0.1770 0.057 Uiso 1 1 calc R
C30 C 0.7693(3) 0.6869(3) 0.19632(7) 0.0469(9) Uani 1 1 d .
H30A H 0.8273 0.6980 0.1953 0.056 Uiso 1 1 calc R
H30B H 0.7436 0.6557 0.2092 0.056 Uiso 1 1 calc R
H30C H 0.7694 0.7404 0.1965 0.056 Uiso 1 1 calc R
O9 O 0.3879(4) 0.5640(4) 0.17444(9) 0.1253(19) Uiso 1 1 d .
C31 C 0.3889(6) 0.5593(6) 0.19711(15) 0.120(3) 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 90.78(10) 2_665 .
N1 Fe1 N1 90.78(10) 2_665 3_565
N1 Fe1 N1 90.78(10) . 3_565
N1 Fe1 N2 80.30(10) 2_665 2_665
N1 Fe1 N2 170.94(10) . 2_665
N1 Fe1 N2 90.96(10) 3_565 2_665
N1 Fe1 N2 90.96(10) 2_665 .
N1 Fe1 N2 80.30(10) . .
N1 Fe1 N2 170.94(10) 3_565 .
N2 Fe1 N2 98.09(9) 2_665 .
N1 Fe1 N2 170.94(10) 2_665 3_565
N1 Fe1 N2 90.96(10) . 3_565
N1 Fe1 N2 80.30(10) 3_565 3_565
N2 Fe1 N2 98.09(9) 2_665 3_565
N2 Fe1 N2 98.09(9) . 3_565
N5 Fe2 N5 92.56(9) . 3
N5 Fe2 N5 92.56(9) . 2
N5 Fe2 N5 92.56(9) 3 2
N5 Fe2 N6 88.37(10) . 3
N5 Fe2 N6 80.46(10) 3 3
N5 Fe2 N6 173.00(10) 2 3
N5 Fe2 N6 173.00(10) . 2
N5 Fe2 N6 88.37(10) 3 2
N5 Fe2 N6 80.46(10) 2 2
N6 Fe2 N6 98.63(9) 3 2
N5 Fe2 N6 80.46(10) . .
N5 Fe2 N6 173.00(10) 3 .
N5 Fe2 N6 88.37(10) 2 .
N6 Fe2 N6 98.63(9) 3 .
N6 Fe2 N6 98.63(9) 2 .
N9 Fe3 N9 87.16(10) 3_665 .
N9 Fe3 N9 87.16(10) 2_655 .
N10 Fe3 N9 76.51(10) 3_665 3_665
N10 Fe3 N9 163.67(10) 2_655 3_665
N10 Fe3 N9 91.96(10) . 3_665
N10 Fe3 N9 91.96(10) 3_665 2_655
N10 Fe3 N9 76.51(10) 2_655 2_655
N10 Fe3 N9 163.67(10) . 2_655
N9 Fe3 N9 87.16(10) 3_665 2_655
N10 Fe3 N9 163.67(10) 3_665 .
N10 Fe3 N9 91.96(10) 2_655 .
N10 Fe3 N9 76.51(10) . .
N10 Fe3 N10 103.70(9) 3_665 2_655
N10 Fe3 N10 103.70(9) 3_665 .
N10 Fe3 N10 103.70(9) 2_655 .
O3 Cl1 O4 110.3(2) . .
O3 Cl1 O2 108.8(2) . .
O4 Cl1 O2 109.4(2) . .
O3 Cl1 O1 110.06(17) . .
O4 Cl1 O1 108.79(16) . .
O2 Cl1 O1 109.5(2) . .
O6 Cl2 O8A 74.9(7) . .
O6 Cl2 O7 106.8(3) . .
O8A Cl2 O7 124.2(4) . .
O6 Cl2 O5 113.5(4) . .
O8A Cl2 O5 114.5(5) . .
O7 Cl2 O5 114.9(2) . .
O6 Cl2 O8 131.3(8) . .
O8A Cl2 O8 57.6(8) . .
O7 Cl2 O8 92.6(9) . .
O5 Cl2 O8 96.6(5) . .
Cl2 O6 O8A 53.0(4) . .
O8A O8 Cl2 58.5(8) . .
O8 O8A Cl2 63.8(5) . .
O8 O8A O6 115.1(6) . .
Cl2 O8A O6 52.1(4) . .
C3 N1 C1 106.4(2) . .
C3 N1 Fe1 113.22(19) . .
C1 N1 Fe1 139.7(2) . .
C4 N2 C5 118.6(3) . .
C4 N2 Fe1 115.9(2) . .
C5 N2 Fe1 125.3(2) . .
C3 N3 C2 106.7(2) . .
C3 N3 C7 127.0(3) . .
C2 N3 C7 125.8(3) . .
C6 N4 C6 119.83(3) 2_665 .
C6 N4 C6 119.83(3) 2_665 3_565
C6 N4 C6 119.83(3) . 3_565
C13 N5 C11 106.9(2) . .
C13 N5 Fe2 113.32(19) . .
C11 N5 Fe2 139.8(2) . .
C14 N6 C15 118.7(2) . .
C14 N6 Fe2 115.7(2) . .
C15 N6 Fe2 125.2(2) . .
C13 N7 C12 106.9(2) . .
C13 N7 C17 127.9(3) . .
C12 N7 C17 125.1(3) . .
C16 N8 C16 119.83(4) 3 2
C16 N8 C16 119.83(4) 3 .
C16 N8 C16 119.83(4) 2 .
C23 N9 C21 106.0(3) . .
C23 N9 Fe3 112.07(19) . .
C21 N9 Fe3 141.5(2) . .
C24 N10 C25 118.6(3) . .
C24 N10 Fe3 117.1(2) . .
C25 N10 Fe3 124.3(3) . .
C23 N11 C22 106.7(3) . .
C23 N11 C27 127.4(3) . .
C22 N11 C27 125.6(3) . .
C26 N12 C26 115.37(17) 3_665 2_655
C26 N12 C26 115.37(17) 3_665 .
C26 N12 C26 115.37(17) 2_655 .
C2 C1 N1 108.6(3) . .
N3 C2 C1 107.5(3) . .
N1 C3 N3 110.8(2) . .
N1 C3 C4 116.7(2) . .
N3 C3 C4 132.5(3) . .
N2 C4 C3 113.7(3) . .
N2 C5 C6 111.4(2) . .
N4 C6 C5 114.5(3) . .
N3 C7 C8 111.4(3) . .
C9 C8 C7 113.7(3) . .
C8 C9 C10 114.3(4) . .
N5 C11 C12 108.9(3) . .
C11 C12 N7 106.7(3) . .
N5 C13 N7 110.6(2) . .
N5 C13 C14 116.2(3) . .
N7 C13 C14 133.1(3) . .
N6 C14 C13 113.5(3) . .
N6 C15 C16 111.0(3) . .
N8 C16 C15 114.4(3) . .
N7 C17 C18 111.6(2) . .
C17 C18 C19 112.4(3) . .
C20 C19 C18 113.2(3) . .
C22 C21 N9 109.3(3) . .
C21 C22 N11 106.9(3) . .
N9 C23 N11 111.0(3) . .
N9 C23 C24 118.9(3) . .
N11 C23 C24 130.0(3) . .
N10 C24 C23 115.1(3) . .
N10 C25 C26 108.8(3) . .
N12 C26 C25 111.8(3) . .
N11 C27 C28 111.2(3) . .
C29 C28 C27 114.1(3) . .
C28 C29 C30 113.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.972(2) 2_665
Fe1 N1 1.972(2) .
Fe1 N1 1.972(2) 3_565
Fe1 N2 1.993(2) 2_665
Fe1 N2 1.993(2) .
Fe1 N2 1.993(2) 3_565
Fe2 N5 1.959(2) .
Fe2 N5 1.959(2) 3
Fe2 N5 1.959(2) 2
Fe2 N6 1.981(2) 3
Fe2 N6 1.981(2) 2
Fe2 N6 1.981(2) .
Fe3 N9 2.135(3) 3_665
Fe3 N9 2.135(3) 2_655
Fe3 N9 2.135(3) .
Fe3 N10 2.118(3) 3_665
Fe3 N10 2.118(3) 2_655
Fe3 N10 2.118(3) .
Cl1 O3 1.424(3) .
Cl1 O4 1.427(3) .
Cl1 O2 1.427(3) .
Cl1 O1 1.443(3) .
Cl2 O6 1.366(6) .
Cl2 O8A 1.382(7) .
Cl2 O7 1.391(3) .
Cl2 O5 1.405(3) .
Cl2 O8 1.454(12) .
O6 O8A 1.671(15) .
O8 O8A 1.37(2) .
N1 C3 1.334(4) .
N1 C1 1.369(4) .
N2 C4 1.294(4) .
N2 C5 1.466(4) .
N3 C3 1.354(4) .
N3 C2 1.364(4) .
N3 C7 1.471(4) .
N4 C6 1.436(3) 2_665
N4 C6 1.436(3) .
N4 C6 1.436(3) 3_565
N5 C13 1.331(4) .
N5 C11 1.364(4) .
N6 C14 1.289(4) .
N6 C15 1.460(4) .
N7 C13 1.356(4) .
N7 C12 1.374(4) .
N7 C17 1.477(4) .
N8 C16 1.438(3) 3
N8 C16 1.438(3) 2
N8 C16 1.438(3) .
N9 C23 1.332(4) .
N9 C21 1.370(4) .
N10 C24 1.275(4) .
N10 C25 1.467(4) .
N11 C23 1.354(4) .
N11 C22 1.372(4) .
N11 C27 1.477(4) .
N12 C26 1.445(4) 3_665
N12 C26 1.445(4) 2_655
N12 C26 1.445(4) .
C1 C2 1.366(5) .
C3 C4 1.439(4) .
C5 C6 1.527(4) .
C7 C8 1.496(5) .
C8 C9 1.487(6) .
C9 C10 1.557(6) .
C11 C12 1.371(4) .
C13 C14 1.443(4) .
C15 C16 1.543(4) .
C17 C18 1.510(4) .
C18 C19 1.527(4) .
C19 C20 1.521(5) .
C21 C22 1.360(5) .
C23 C24 1.447(4) .
C25 C26 1.516(5) .
C27 C28 1.525(6) .
C28 C29 1.512(6) .
C29 C30 1.523(6) .
O9 C31 1.427(10) .
