#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515578.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_1515578
loop_
_publ_author_name
'Liu, Peng'
'Liu, Yungen'
'Wong, Ella Lai-Ming'
'Xiang, Song'
'Che, Chi-Ming'
_publ_section_title
;
 Iron oligopyridine complexes as efficient catalysts for practical
 oxidation of arenes, alkanes, tertiary amines and N-acyl cyclic amines
 with Oxone
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              2187
_journal_paper_doi               10.1039/c1sc00234a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C60 H40 Fe2 N12'
_chemical_formula_sum            'C62 H46 Cl4 Fe2 N13 O17.5'
_chemical_formula_weight         1506.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.217(3)
_cell_length_b                   24.217(3)
_cell_length_c                   44.518(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     26108(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.730
_diffrn_measured_fraction_theta_max 0.730
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            53958
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0588
_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)+(0.1350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                2468
_reflns_number_total             4463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00234a.txt
_cod_data_source_block           mar1294
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'C62 H46 Cl4 Fe2 N13 O17.50'
_cod_database_code               1515578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z'
'y+1/4, x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, -y+1/2, z+1'
'-x+1, y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'-x, y, z-1/2'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z'
'-y-1/4, -x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x, y+1/2, -z'
'x, -y+1/2, z+1/2'
'-y+1/4, -x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'y+1/4, x+1/4, z+1/4'
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 0.7500 0.04757(5) 0.0000 0.0489(4) Uani 1 2 d S
Fe2 Fe 0.7500 -0.14451(5) 0.0000 0.0524(4) Uani 1 2 d S
N1 N 0.7151(2) 0.1031(2) 0.03475(11) 0.0633(14) Uani 1 1 d .
N2 N 0.6668(2) 0.0603(2) -0.01220(11) 0.0632(14) Uani 1 1 d .
N3 N 0.7333(2) -0.0104(2) -0.03923(10) 0.0589(14) Uani 1 1 d .
N4 N 0.8137(2) -0.0887(2) -0.01026(10) 0.0601(14) Uani 1 1 d .
N5 N 0.7966(3) -0.1508(2) 0.03514(10) 0.0681(16) Uani 1 1 d .
N6 N 0.7059(3) -0.2007(2) 0.02415(15) 0.0837(18) Uani 1 1 d .
C1 C 0.7412(3) 0.1206(3) 0.05994(15) 0.0760(19) Uani 1 1 d .
H1 H 0.7787 0.1132 0.0621 0.091 Uiso 1 1 calc R
C2 C 0.7144(4) 0.1490(3) 0.08255(16) 0.082(2) Uani 1 1 d .
H2 H 0.7336 0.1610 0.0995 0.098 Uiso 1 1 calc R
C3 C 0.6593(4) 0.1591(3) 0.07948(18) 0.096(3) Uani 1 1 d .
H3 H 0.6400 0.1773 0.0946 0.115 Uiso 1 1 calc R
C4 C 0.6326(3) 0.1426(3) 0.05413(18) 0.087(2) Uani 1 1 d .
H4 H 0.5953 0.1502 0.0516 0.105 Uiso 1 1 calc R
C5 C 0.6611(3) 0.1145(3) 0.03226(14) 0.0650(17) Uani 1 1 d .
C6 C 0.6343(3) 0.0937(3) 0.00444(15) 0.0682(18) Uani 1 1 d .
C7 C 0.5805(3) 0.1062(3) -0.0045(2) 0.090(2) Uani 1 1 d .
H7 H 0.5582 0.1290 0.0071 0.108 Uiso 1 1 calc R
C8 C 0.5617(4) 0.0841(4) -0.0306(2) 0.099(3) Uani 1 1 d .
H8 H 0.5262 0.0927 -0.0370 0.119 Uiso 1 1 calc R
C9 C 0.5928(4) 0.0502(3) -0.04748(19) 0.087(2) Uani 1 1 d .
H9 H 0.5787 0.0350 -0.0650 0.105 Uiso 1 1 calc R
C10 C 0.6471(3) 0.0380(3) -0.03831(15) 0.0694(19) Uani 1 1 d .
C11 C 0.6857(3) 0.0026(3) -0.05410(13) 0.0655(19) Uani 1 1 d .
C12 C 0.6757(4) -0.0172(3) -0.08260(16) 0.091(2) Uani 1 1 d .
H12 H 0.6427 -0.0090 -0.0923 0.109 Uiso 1 1 calc R
C13 C 0.7146(4) -0.0489(4) -0.09645(16) 0.097(3) Uani 1 1 d .
H13 H 0.7085 -0.0613 -0.1160 0.116 Uiso 1 1 calc R
C14 C 0.7636(4) -0.0631(3) -0.08162(14) 0.087(2) Uani 1 1 d .
H14 H 0.7904 -0.0847 -0.0908 0.104 Uiso 1 1 calc R
C15 C 0.7702(3) -0.0434(3) -0.05255(12) 0.0628(18) Uani 1 1 d .
C16 C 0.8199(3) -0.0551(3) -0.03468(13) 0.0612(17) Uani 1 1 d .
C18 C 0.9145(4) -0.0387(3) -0.02342(19) 0.089(2) Uani 1 1 d .
H18 H 0.9485 -0.0229 -0.0280 0.107 Uiso 1 1 calc R
C19 C 0.9080(3) -0.0707(3) 0.00244(16) 0.085(2) Uani 1 1 d .
H19 H 0.9374 -0.0759 0.0155 0.101 Uiso 1 1 calc R
C20 C 0.8574(3) -0.0947(3) 0.00838(13) 0.0641(18) Uani 1 1 d .
C21 C 0.8469(3) -0.1282(3) 0.03507(12) 0.0694(18) Uani 1 1 d .
C22 C 0.8839(4) -0.1380(3) 0.05803(17) 0.100(3) Uani 1 1 d .
H22 H 0.9192 -0.1229 0.0576 0.119 Uiso 1 1 calc R
C23 C 0.8670(5) -0.1712(4) 0.08182(19) 0.119(3) Uani 1 1 d .
H23 H 0.8903 -0.1769 0.0981 0.143 Uiso 1 1 calc R
C24 C 0.8149(5) -0.1958(4) 0.08118(17) 0.113(3) Uani 1 1 d .
H24 H 0.8043 -0.2189 0.0968 0.135 Uiso 1 1 calc R
C25 C 0.7785(4) -0.1863(3) 0.05744(14) 0.089(3) Uani 1 1 d .
C26 C 0.7247(4) -0.2105(3) 0.0516(2) 0.090(2) Uani 1 1 d .
C27 C 0.6968(6) -0.2421(5) 0.0732(2) 0.137(4) Uani 1 1 d .
H27 H 0.7115 -0.2472 0.0923 0.164 Uiso 1 1 calc R
C28 C 0.6483(6) -0.2648(7) 0.0657(4) 0.217(9) Uani 1 1 d .
H28 H 0.6276 -0.2836 0.0800 0.261 Uiso 1 1 calc R
C29 C 0.6288(5) -0.2598(4) 0.0358(4) 0.181(6) Uani 1 1 d .
H29 H 0.5975 -0.2788 0.0295 0.217 Uiso 1 1 calc R
C30 C 0.6578(4) -0.2259(4) 0.0161(3) 0.117(3) Uani 1 1 d .
H30 H 0.6440 -0.2203 -0.0032 0.141 Uiso 1 1 calc R
C17 C 0.8697(3) -0.0309(3) -0.04204(16) 0.077(2) Uani 1 1 d .
H17 H 0.8730 -0.0096 -0.0593 0.093 Uiso 1 1 calc R
Cl1 Cl 0.80328(13) -0.23627(10) 0.16215(4) 0.1080(9) Uani 1 1 d D
Cl2 Cl 0.62876(11) 0.12124(11) -0.1250 0.0906(9) Uani 1 2 d S
Cl3 Cl 0.5000 -0.2500 -0.01623(15) 0.174(2) Uani 1 2 d S
O1 O 0.8023(9) -0.2440(11) 0.1936(3) 0.091(10) Uani 0.50 1 d PD
O1' O 0.8115(9) -0.2411(12) 0.1934(3) 0.129(15) Uani 0.50 1 d PD
O5 O 0.5867(6) 0.1379(8) -0.1100(4) 0.172(7) Uani 0.50 1 d P
O6 O 0.6736(9) 0.1032(13) -0.1131(5) 0.240(16) Uani 0.50 1 d P
O7 O 0.4902(5) -0.2963(5) 0.0011(3) 0.266(6) Uani 1 1 d .
O8 O 0.4520(5) -0.2369(5) -0.0310(3) 0.287(7) Uani 1 1 d .
O5' O 0.5856(8) 0.0758(8) -0.1234(4) 0.161(6) Uani 0.50 1 d P
O6' O 0.6387(16) 0.1212(8) -0.0953(3) 0.193(10) Uani 0.50 1 d P
O9 O 1.0000 -0.2500 0.1250 0.370(16) Uiso 1 4 d S
N7 N 0.9522(10) -0.1460(8) -0.0849(6) 0.224(10) Uiso 0.50 1 d PD
C31 C 0.9753(17) -0.1902(10) -0.0833(11) 0.282(18) Uiso 0.50 1 d PD
O4 O 0.7838(7) -0.1808(6) 0.1545(6) 0.113(6) Uani 0.50 1 d PD
O3 O 0.7732(8) -0.2759(7) 0.1462(4) 0.115(7) Uani 0.50 1 d PD
O2 O 0.8626(4) -0.2375(7) 0.1509(3) 0.146(6) Uani 0.50 1 d PD
O3' O 0.7382(5) -0.2357(7) 0.1623(4) 0.173(7) Uani 0.50 1 d PD
O2' O 0.8142(11) -0.2810(7) 0.1465(4) 0.170(11) Uani 0.50 1 d PD
O4' O 0.8102(7) -0.1830(6) 0.1524(6) 0.113(6) Uani 0.50 1 d PD
C32 C 1.0000 -0.2500 -0.0822(13) 0.47(2) Uiso 1 2 d SD
O10 O 0.8698(10) -0.1198(10) -0.1250 0.501(19) Uiso 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
N2 Fe1 N2 163.3(3) . 4_655
N2 Fe1 N1 95.52(19) . 4_655
N2 Fe1 N1 74.2(2) 4_655 4_655
N2 Fe1 N1 74.2(2) . .
N2 Fe1 N1 95.52(19) 4_655 .
N1 Fe1 N1 105.4(3) 4_655 .
N2 Fe1 N3 73.9(2) . .
N2 Fe1 N3 117.2(2) 4_655 .
N1 Fe1 N3 84.61(17) 4_655 .
N1 Fe1 N3 147.3(2) . .
N2 Fe1 N3 117.2(2) . 4_655
N2 Fe1 N3 73.9(2) 4_655 4_655
N1 Fe1 N3 147.3(2) 4_655 4_655
N1 Fe1 N3 84.61(17) . 4_655
N3 Fe1 N3 103.9(2) . 4_655
N5 Fe2 N5 171.0(3) . 4_655
N5 Fe2 N6 93.9(3) . 4_655
N5 Fe2 N6 80.0(3) 4_655 4_655
N5 Fe2 N6 80.0(3) . .
N5 Fe2 N6 93.9(3) 4_655 .
N6 Fe2 N6 96.2(3) 4_655 .
N5 Fe2 N4 78.4(2) . .
N5 Fe2 N4 107.7(2) 4_655 .
N6 Fe2 N4 86.0(2) 4_655 .
N6 Fe2 N4 158.3(2) . .
N5 Fe2 N4 107.7(2) . 4_655
N5 Fe2 N4 78.4(2) 4_655 4_655
N6 Fe2 N4 158.3(2) 4_655 4_655
N6 Fe2 N4 86.0(2) . 4_655
N4 Fe2 N4 100.0(3) . 4_655
C5 N1 C1 117.2(5) . .
C5 N1 Fe1 116.1(4) . .
C1 N1 Fe1 126.1(4) . .
C6 N2 C10 120.0(6) . .
C6 N2 Fe1 120.2(4) . .
C10 N2 Fe1 119.6(5) . .
C15 N3 C11 119.1(6) . .
C15 N3 Fe1 126.1(4) . .
C11 N3 Fe1 112.3(4) . .
C20 N4 C16 117.9(6) . .
C20 N4 Fe2 111.8(4) . .
C16 N4 Fe2 129.5(5) . .
C21 N5 C25 123.0(6) . .
C21 N5 Fe2 119.8(4) . .
C25 N5 Fe2 116.4(6) . .
C26 N6 C30 117.1(8) . .
C26 N6 Fe2 115.3(6) . .
C30 N6 Fe2 127.5(6) . .
N1 C1 C2 122.7(7) . .
C3 C2 C1 118.4(7) . .
C4 C3 C2 119.6(7) . .
C3 C4 C5 119.8(8) . .
N1 C5 C4 122.2(6) . .
N1 C5 C6 115.1(6) . .
C4 C5 C6 122.7(7) . .
N2 C6 C7 121.2(7) . .
N2 C6 C5 114.0(6) . .
C7 C6 C5 124.9(7) . .
C8 C7 C6 118.2(8) . .
C9 C8 C7 122.1(8) . .
C8 C9 C10 119.3(8) . .
N2 C10 C9 119.3(7) . .
N2 C10 C11 114.9(6) . .
C9 C10 C11 125.9(7) . .
N3 C11 C12 121.0(7) . .
N3 C11 C10 116.5(6) . .
C12 C11 C10 122.6(7) . .
C13 C12 C11 119.4(8) . .
C12 C13 C14 120.7(7) . .
C15 C14 C13 117.0(8) . .
N3 C15 C14 122.7(7) . .
N3 C15 C16 115.0(5) . .
C14 C15 C16 122.2(7) . .
N4 C16 C17 122.5(6) . .
N4 C16 C15 117.2(6) . .
C17 C16 C15 120.3(6) . .
C17 C18 C19 118.9(8) . .
C20 C19 C18 119.4(7) . .
N4 C20 C19 122.1(6) . .
N4 C20 C21 115.0(7) . .
C19 C20 C21 123.0(7) . .
N5 C21 C22 121.3(7) . .
N5 C21 C20 112.9(6) . .
C22 C21 C20 125.8(8) . .
C21 C22 C23 118.2(9) . .
C22 C23 C24 119.9(8) . .
C23 C24 C25 121.1(9) . .
N5 C25 C24 116.4(9) . .
N5 C25 C26 114.0(6) . .
C24 C25 C26 129.5(9) . .
N6 C26 C27 124.3(10) . .
N6 C26 C25 113.6(7) . .
C27 C26 C25 122.1(10) . .
C28 C27 C26 118.5(12) . .
C27 C28 C29 119.4(11) . .
C30 C29 C28 118.3(13) . .
N6 C30 C29 122.0(11) . .
C18 C17 C16 119.1(7) . .
O2' Cl1 O4' 125.6(11) . .
O2' Cl1 O3 43.1(9) . .
O4' Cl1 O3 123.2(16) . .
O2' Cl1 O1' 115.2(11) . .
O4' Cl1 O1' 111.9(10) . .
O3 Cl1 O1' 121.2(16) . .
O2' Cl1 O1 114.8(18) . .
O4' Cl1 O1 116(2) . .
O3 Cl1 O1 113.8(10) . .
O1' Cl1 O1 9.5(17) . .
O2' Cl1 O4 134.3(17) . .
O4' Cl1 O4 26.2(12) . .
O3 Cl1 O4 110.1(10) . .
O1' Cl1 O4 111(2) . .
O1 Cl1 O4 110.2(9) . .
O2' Cl1 O2 67.7(11) . .
O4' Cl1 O2 78.4(10) . .
O3 Cl1 O2 108.1(8) . .
O1' Cl1 O2 100.9(11) . .
O1 Cl1 O2 109.8(9) . .
O4 Cl1 O2 104.3(7) . .
O2' Cl1 O3' 102.2(10) . .
O4' Cl1 O3' 96.6(8) . .
O3 Cl1 O3' 59.2(9) . .
O1' Cl1 O3' 97.8(10) . .
O1 Cl1 O3' 88.8(11) . .
O4 Cl1 O3' 70.7(10) . .
O2 Cl1 O3' 161.1(7) . .
O5 Cl2 O5 76.9(18) . 16_554
O5 Cl2 O6 124.3(11) . .
O5 Cl2 O6 138.5(17) 16_554 .
O5 Cl2 O6 138.5(17) . 16_554
O5 Cl2 O6 124.3(11) 16_554 16_554
O6 Cl2 O6 66(3) . 16_554
O5 Cl2 O6' 68.2(14) . .
O5 Cl2 O6' 124.7(16) 16_554 .
O6 Cl2 O6' 56.2(13) . .
O6 Cl2 O6' 110(2) 16_554 .
O5 Cl2 O6' 124.7(16) . 16_554
O5 Cl2 O6' 68.2(14) 16_554 16_554
O6 Cl2 O6' 110(2) . 16_554
O6 Cl2 O6' 56.2(13) 16_554 16_554
O6' Cl2 O6' 165(3) . 16_554
O5 Cl2 O5' 69.9(11) . .
O5 Cl2 O5' 112.6(12) 16_554 .
O6 Cl2 O5' 108.5(19) . .
O6 Cl2 O5' 68.9(14) 16_554 .
O6' Cl2 O5' 94.3(11) . .
O6' Cl2 O5' 85.3(11) 16_554 .
O5 Cl2 O5' 112.6(12) . 16_554
O5 Cl2 O5' 69.9(11) 16_554 16_554
O6 Cl2 O5' 68.9(14) . 16_554
O6 Cl2 O5' 108.5(19) 16_554 16_554
O6' Cl2 O5' 85.3(11) . 16_554
O6' Cl2 O5' 94.3(11) 16_554 16_554
O5' Cl2 O5' 177.1(18) . 16_554
O8 Cl3 O8 122.8(14) . 11_544
O8 Cl3 O7 103.0(7) . 11_544
O8 Cl3 O7 108.0(8) 11_544 11_544
O8 Cl3 O7 108.0(8) . .
O8 Cl3 O7 103.0(7) 11_544 .
O7 Cl3 O7 112.0(14) 11_544 .
Cl2 O5 O6' 57.9(10) . .
Cl2 O5 O5 51.5(9) . 16_554
O6' O5 O5 98.6(13) . 16_554
Cl2 O5 O5' 61.9(9) . .
O6' O5 O5' 85.6(13) . .
O5 O5 O5' 93.2(12) 16_554 .
O6' O6 Cl2 64.3(13) . .
O6' O6 O6 109(3) . 16_554
Cl2 O6 O6 57.0(13) . 16_554
O6' O6 O5' 86(2) . 16_554
Cl2 O6 O5' 62.5(11) . 16_554
O6 O6 O5' 98.7(16) 16_554 16_554
Cl2 O5' O6 48.6(9) . 16_554
Cl2 O5' O5 48.2(7) . .
O6 O5' O5 96.6(13) 16_554 .
O6 O6' Cl2 59.4(10) . .
O6 O6' O5 113.2(15) . .
Cl2 O6' O5 53.9(9) . .
N7 C31 C32 175(4) . .
O4' O4 Cl1 69.0(18) . .
O4' O4 O3' 126(2) . .
Cl1 O4 O3' 57.6(7) . .
O2' O3 Cl1 63.9(10) . .
O2' O3 O3' 130.0(16) . .
Cl1 O3 O3' 66.4(8) . .
Cl1 O2 O2' 50.0(6) . .
O3 O3' Cl1 54.4(6) . .
O3 O3' O4 92.4(10) . .
Cl1 O3' O4 51.6(7) . .
O3 O2' Cl1 73.0(12) . .
O3 O2' O2 130.7(19) . .
Cl1 O2' O2 62.3(8) . .
O4 O4' Cl1 85(2) . .
C31 C32 C31 176(6) 11_644 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.110(5) .
Fe1 N2 2.110(5) 4_655
Fe1 N1 2.217(5) 4_655
Fe1 N1 2.217(5) .
Fe1 N3 2.277(5) .
Fe1 N3 2.277(5) 4_655
Fe2 N5 1.935(5) .
Fe2 N5 1.935(5) 4_655
Fe2 N6 2.035(6) 4_655
Fe2 N6 2.035(6) .
Fe2 N4 2.102(5) .
Fe2 N4 2.102(5) 4_655
N1 C5 1.342(8) .
N1 C1 1.355(8) .
N2 C6 1.350(8) .
N2 C10 1.367(8) .
N3 C15 1.339(8) .
N3 C11 1.366(8) .
N4 C20 1.352(8) .
N4 C16 1.366(7) .
N5 C21 1.336(8) .
N5 C25 1.384(9) .
N6 C26 1.327(10) .
N6 C30 1.364(10) .
C1 C2 1.381(9) .
C2 C3 1.366(10) .
C3 C4 1.360(10) .
C4 C5 1.373(9) .
C5 C6 1.487(9) .
C6 C7 1.394(9) .
C7 C8 1.356(11) .
C8 C9 1.345(11) .
C9 C10 1.407(10) .
C10 C11 1.450(9) .
C11 C12 1.378(9) .
C12 C13 1.364(11) .
C13 C14 1.400(11) .
C14 C15 1.388(9) .
C15 C16 1.469(9) .
C16 C17 1.381(9) .
C18 C17 1.378(10) .
C18 C19 1.398(10) .
C19 C20 1.380(9) .
C20 C21 1.461(9) .
C21 C22 1.380(9) .
C22 C23 1.390(11) .
C23 C24 1.394(12) .
C24 C25 1.396(12) .
C25 C26 1.451(12) .
C26 C27 1.403(12) .
C27 C28 1.337(17) .
C28 C29 1.42(2) .
C29 C30 1.391(14) .
Cl1 O2' 1.315(12) .
Cl1 O4' 1.372(12) .
Cl1 O3 1.399(11) .
Cl1 O1' 1.411(11) .
Cl1 O1 1.413(12) .
Cl1 O4 1.464(12) .
Cl1 O2 1.520(8) .
Cl1 O3' 1.577(12) .
Cl2 O5 1.283(11) .
Cl2 O5 1.283(11) 16_554
Cl2 O6 1.285(16) .
Cl2 O6 1.285(16) 16_554
Cl2 O6' 1.345(13) .
Cl2 O6' 1.345(13) 16_554
Cl2 O5' 1.519(15) .
Cl2 O5' 1.519(15) 16_554
Cl3 O8 1.372(11) .
Cl3 O8 1.372(11) 11_544
Cl3 O7 1.382(11) 11_544
Cl3 O7 1.382(11) .
O5 O6' 1.47(3) .
O5 O5 1.60(3) 16_554
O5 O5' 1.62(2) .
O6 O6' 1.24(3) .
O6 O6 1.40(5) 16_554
O6 O5' 1.60(3) 16_554
O5' O6 1.60(3) 16_554
N7 C31 1.210(18) .
C31 C32 1.568(18) .
O4 O4' 0.65(3) .
O4 O3' 1.76(2) .
O3 O2' 1.00(2) .
O3 O3' 1.48(2) .
O2 O2' 1.59(2) .
C32 C31 1.568(18) 11_644
