#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332571
loop_
_publ_author_name
'Godbole, Meenal D.'
'Roubeau, Olivier'
'Mills, Allison M.'
'Kooijman, Huub'
'Spek, Anthony L.'
'Bouwman, Elisabeth'
_publ_section_title
;
 High-Nuclearity Manganese and Iron Complexes with the Anionic Ligand
 Methyl Salicylimidate
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6713
_journal_page_last               6722
_journal_paper_doi               10.1021/ic0605322
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C62 H90 Cl2 Fe10 N6 O30'
_chemical_formula_sum            'C62 H90 Cl2 Fe10 N6 O30'
_chemical_formula_weight         2028.80
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                110.1462(11)
_cell_angle_beta                 101.8144(11)
_cell_angle_gamma                92.868(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7152(3)
_cell_length_b                   12.7086(3)
_cell_length_c                   16.3521(6)
_cell_measurement_reflns_used    66323
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     2028.54(11)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23629
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1038
_exptl_crystal_preparation       'recrystallized from methanol/THF/ether'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fₒ²)+(0.0495P)²+1.27P] where P=(Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                4927
_reflns_number_total             7128
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0605322sup1.cif
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4332571
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe Uani 0.56653(5) 0.04948(5) 0.29123(4) 1.000 0.0333(2) . .
Fe2 Fe Uani 0.33069(5) -0.12865(5) 0.22755(4) 1.000 0.0338(2) . .
Fe3 Fe Uani 0.51288(5) -0.19980(5) 0.37036(4) 1.000 0.0314(2) . .
Fe4 Fe Uani 0.40989(5) 0.02876(4) 0.42944(4) 1.000 0.0280(2) . .
Fe5 Fe Uani 0.65213(5) 0.21764(5) 0.49683(4) 1.000 0.0313(2) . .
Cl1 Cl Uani 0.63212(11) -0.30870(10) 0.27887(9) 1.000 0.0519(4) . .
O1 O Uani 0.4966(2) -0.0666(2) 0.33032(18) 1.000 0.0293(9) . .
O2 O Uani 0.4263(2) -0.0988(2) 0.46886(17) 1.000 0.0270(9) . .
O17 O Uani 0.6565(3) -0.0300(2) 0.2031(2) 1.000 0.0412(10) . .
O20 O Uani 0.6933(4) 0.3004(3) 0.1930(3) 1.000 0.0684(16) . .
O37 O Uani 0.1717(3) -0.1864(2) 0.13996(19) 1.000 0.0408(10) . .
O40 O Uani 0.4361(3) -0.3605(3) -0.0062(2) 1.000 0.0726(16) . .
O57 O Uani 0.7233(3) 0.3474(2) 0.4786(2) 1.000 0.0392(10) . .
O60 O Uani 1.0133(3) 0.3274(3) 0.6927(2) 1.000 0.0447(11) . .
O71 O Uani 0.3906(3) 0.0100(2) 0.20717(19) 1.000 0.0386(10) . .
O81 O Uani 0.4847(2) 0.1575(2) 0.39117(18) 1.000 0.0299(9) . .
O91 O Uani 0.7155(2) 0.1079(2) 0.39689(19) 1.000 0.0333(9) . .
O101 O Uani 0.3458(2) -0.2509(2) 0.27643(18) 1.000 0.0334(9) . .
O111 O Uani 0.2524(2) -0.0312(2) 0.32926(18) 1.000 0.0312(9) . .
O121 O Uani 0.6676(2) -0.1268(2) 0.47733(18) 1.000 0.0311(9) . .
O131 O Uani 0.4545(2) -0.3078(2) 0.42359(18) 1.000 0.0308(9) . .
N19 N Uani 0.5992(3) 0.1886(3) 0.2536(2) 1.000 0.0341(11) . .
N39 N Uani 0.4193(3) -0.2205(3) 0.1262(3) 1.000 0.0438(14) . .
N59 N Uani 0.8194(3) 0.2370(3) 0.5928(2) 1.000 0.0341(11) . .
C11 C Uani 0.7420(4) 0.0089(4) 0.1677(3) 1.000 0.0379(17) . .
C12 C Uani 0.7536(4) 0.1193(4) 0.1658(3) 1.000 0.0385(16) . .
C13 C Uani 0.8501(4) 0.1520(4) 0.1286(3) 1.000 0.0483(17) . .
C14 C Uani 0.9328(5) 0.0793(4) 0.0957(4) 1.000 0.0540(19) . .
C15 C Uani 0.9211(4) -0.0287(4) 0.0972(3) 1.000 0.0508(17) . .
C16 C Uani 0.8258(4) -0.0637(4) 0.1311(3) 1.000 0.0459(17) . .
C18 C Uani 0.6750(4) 0.2038(4) 0.2078(3) 1.000 0.0438(17) . .
C21 C Uani 0.6287(6) 0.3926(4) 0.2384(5) 1.000 0.091(3) . .
C31 C Uani 0.1389(4) -0.2737(4) 0.0622(3) 1.000 0.0402(17) . .
C32 C Uani 0.2299(4) -0.3313(4) 0.0161(3) 1.000 0.0419(17) . .
C33 C Uani 0.1829(5) -0.4239(4) -0.0652(3) 1.000 0.0510(19) . .
C34 C Uani 0.0537(6) -0.4578(4) -0.0994(4) 1.000 0.0630(19) . .
C35 C Uani -0.0340(5) -0.4026(4) -0.0546(4) 1.000 0.0608(19) . .
C36 C Uani 0.0077(4) -0.3130(4) 0.0246(3) 1.000 0.0477(17) . .
C38 C Uani 0.3685(5) -0.2981(4) 0.0512(3) 1.000 0.0487(17) . .
C41 C Uani 0.5753(5) -0.3365(6) 0.0212(4) 1.000 0.098(3) . .
C51 C Uani 0.8149(4) 0.4308(3) 0.5333(3) 1.000 0.0383(14) . .
C52 C Uani 0.9073(4) 0.4235(4) 0.6061(3) 1.000 0.0382(16) . .
C53 C Uani 0.9998(5) 0.5180(4) 0.6589(3) 1.000 0.0531(17) . .
C54 C Uani 1.0000(5) 0.6163(4) 0.6410(4) 1.000 0.065(2) . .
C55 C Uani 0.9109(5) 0.6232(4) 0.5692(4) 1.000 0.0565(19) . .
C56 C Uani 0.8208(4) 0.5326(4) 0.5155(3) 1.000 0.0468(17) . .
C58 C Uani 0.9105(4) 0.3221(4) 0.6290(3) 1.000 0.0360(16) . .
C61 C Uani 1.0286(4) 0.2338(4) 0.7211(3) 1.000 0.0493(17) . .
C72 C Uani 0.3601(5) 0.0203(4) 0.1216(3) 1.000 0.0550(17) . .
C82 C Uani 0.4057(4) 0.2405(4) 0.3755(3) 1.000 0.0479(17) . .
C92 C Uani 0.8459(4) 0.1195(4) 0.3903(3) 1.000 0.0438(16) . .
C102 C Uani 0.2930(4) -0.3661(3) 0.2281(3) 1.000 0.0413(14) . .
C112 C Uani 0.1527(4) 0.0334(4) 0.3062(4) 1.000 0.0522(19) . .
C122 C Uani 0.7936(4) -0.1070(4) 0.4671(3) 1.000 0.0424(16) . .
C132 C Uani 0.4762(4) -0.4220(3) 0.4056(3) 1.000 0.0471(18) . .
H10A H Uiso 0.21180 -0.37010 0.18590 1.000 0.0620 calc R
H10B H Uiso 0.27700 -0.40160 0.27020 1.000 0.0620 calc R
H10C H Uiso 0.35360 -0.40580 0.19500 1.000 0.0620 calc R
H11A H Uiso 0.15710 0.10320 0.35750 1.000 0.0780 calc R
H11B H Uiso 0.06840 -0.01140 0.29060 1.000 0.0780 calc R
H11C H Uiso 0.16520 0.05230 0.25490 1.000 0.0780 calc R
H12A H Uiso 0.84260 -0.04320 0.51940 1.000 0.0640 calc R
H12B H Uiso 0.78930 -0.08920 0.41290 1.000 0.0640 calc R
H12C H Uiso 0.83620 -0.17470 0.46180 1.000 0.0640 calc R
H13 H Uiso 0.85750 0.22580 0.12660 1.000 0.0580 calc R
H13A H Uiso 0.51780 -0.44690 0.35530 1.000 0.0710 calc R
H13B H Uiso 0.39390 -0.46980 0.39030 1.000 0.0710 calc R
H13C H Uiso 0.53200 -0.42820 0.45890 1.000 0.0710 calc R
H14 H Uiso 0.99810 0.10290 0.07190 1.000 0.0650 calc R
H15 H Uiso 0.97900 -0.07920 0.07470 1.000 0.0610 calc R
H16 H Uiso 0.81710 -0.13920 0.12940 1.000 0.0550 calc R
H19 H Uiso 0.55370 0.24400 0.27240 1.000 0.0410 calc R
H21A H Uiso 0.53550 0.36930 0.21960 1.000 0.1370 calc R
H21B H Uiso 0.64930 0.45830 0.22300 1.000 0.1370 calc R
H21C H Uiso 0.65750 0.41250 0.30340 1.000 0.1370 calc R
H33 H Uiso 0.24200 -0.46330 -0.09660 1.000 0.0620 calc R
H34 H Uiso 0.02410 -0.51990 -0.15450 1.000 0.0750 calc R
H35 H Uiso -0.12350 -0.42680 -0.07890 1.000 0.0730 calc R
H36 H Uiso -0.05380 -0.27640 0.05490 1.000 0.0570 calc R
H39 H Uiso 0.50310 -0.20270 0.13730 1.000 0.0520 calc R
H41A H Uiso 0.60260 -0.26320 0.01850 1.000 0.1470 calc R
H41B H Uiso 0.61280 -0.39580 -0.01920 1.000 0.1470 calc R
H41C H Uiso 0.60470 -0.33430 0.08270 1.000 0.1470 calc R
H53 H Uiso 1.06290 0.51390 0.70750 1.000 0.0630 calc R
H54 H Uiso 1.06180 0.67980 0.67820 1.000 0.0790 calc R
H55 H Uiso 0.91240 0.69110 0.55720 1.000 0.0680 calc R
H56 H Uiso 0.76130 0.53780 0.46570 1.000 0.0560 calc R
H59 H Uiso 0.83040 0.18020 0.61150 1.000 0.0410 calc R
H61A H Uiso 0.95900 0.22390 0.74950 1.000 0.0740 calc R
H61B H Uiso 1.11150 0.24790 0.76430 1.000 0.0740 calc R
H61C H Uiso 1.02590 0.16520 0.66910 1.000 0.0740 calc R
H72A H Uiso 0.41880 -0.01830 0.08600 1.000 0.0820 calc R
H72B H Uiso 0.36910 0.10050 0.12920 1.000 0.0820 calc R
H72C H Uiso 0.27140 -0.01410 0.09070 1.000 0.0820 calc R
H82A H Uiso 0.35370 0.26210 0.42000 1.000 0.0720 calc R
H82B H Uiso 0.34890 0.20840 0.31520 1.000 0.0720 calc R
H82C H Uiso 0.46080 0.30740 0.38050 1.000 0.0720 calc R
H92A H Uiso 0.86020 0.05260 0.34260 1.000 0.0660 calc R
H92B H Uiso 0.90340 0.12680 0.44750 1.000 0.0660 calc R
H92C H Uiso 0.86350 0.18700 0.37640 1.000 0.0660 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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'
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
_geom_angle_publ_flag
O1 Fe1 O17 104.97(12) . . yes
O1 Fe1 O71 81.84(11) . . yes
O1 Fe1 O81 82.33(11) . . yes
O1 Fe1 O91 93.96(11) . . yes
O1 Fe1 N19 166.16(12) . . yes
O17 Fe1 O71 96.12(13) . . yes
O17 Fe1 O81 171.99(12) . . yes
O17 Fe1 O91 98.38(12) . . yes
O17 Fe1 N19 86.32(12) . . yes
O71 Fe1 O81 88.10(11) . . yes
O71 Fe1 O91 165.49(12) . . yes
O71 Fe1 N19 89.11(12) . . yes
O81 Fe1 O91 77.56(10) . . yes
O81 Fe1 N19 86.95(12) . . yes
O91 Fe1 N19 92.25(12) . . yes
O1 Fe2 O37 175.62(12) . . yes
O1 Fe2 O71 79.49(12) . . yes
O1 Fe2 O101 77.74(11) . . yes
O1 Fe2 O111 80.38(10) . . yes
O1 Fe2 N39 97.20(13) . . yes
O37 Fe2 O71 103.30(12) . . yes
O37 Fe2 O101 99.84(11) . . yes
O37 Fe2 O111 96.14(12) . . yes
O37 Fe2 N39 86.38(14) . . yes
O71 Fe2 O101 156.27(12) . . yes
O71 Fe2 O111 90.27(12) . . yes
O71 Fe2 N39 87.10(14) . . yes
O101 Fe2 O111 92.45(11) . . yes
O101 Fe2 N39 89.18(14) . . yes
O111 Fe2 N39 176.72(13) . . yes
Cl1 Fe3 O1 102.77(8) . . yes
Cl1 Fe3 O2 171.84(8) . . yes
Cl1 Fe3 O101 94.77(8) . . yes
Cl1 Fe3 O121 94.43(8) . . yes
Cl1 Fe3 O131 100.87(8) . . yes
O1 Fe3 O2 81.13(11) . . yes
O1 Fe3 O101 78.38(11) . . yes
O1 Fe3 O121 97.25(11) . . yes
O1 Fe3 O131 153.66(10) . . yes
O2 Fe3 O101 93.03(10) . . yes
O2 Fe3 O121 77.88(10) . . yes
O2 Fe3 O131 76.98(11) . . yes
O101 Fe3 O121 170.50(11) . . yes
O101 Fe3 O131 88.26(11) . . yes
O121 Fe3 O131 92.34(11) . . yes
O1 Fe4 O2 83.34(11) . . yes
O1 Fe4 O81 79.74(10) . . yes
O1 Fe4 O111 81.90(10) . . yes
O1 Fe4 O2 98.30(10) . 2_656 yes
O1 Fe4 O121 176.73(11) . 2_656 yes
O2 Fe4 O81 152.72(10) . . yes
O2 Fe4 O111 100.56(11) . . yes
O2 Fe4 O2 82.68(11) . 2_656 yes
O2 Fe4 O121 99.51(11) . 2_656 yes
O81 Fe4 O111 98.07(11) . . yes
O2 Fe4 O81 78.81(10) 2_656 . yes
O81 Fe4 O121 97.02(11) . 2_656 yes
O2 Fe4 O111 176.75(11) 2_656 . yes
O111 Fe4 O121 99.08(10) . 2_656 yes
O2 Fe4 O121 80.55(10) 2_656 2_656 yes
O57 Fe5 O81 102.40(12) . . yes
O57 Fe5 O91 93.20(12) . . yes
O57 Fe5 N59 87.90(14) . . yes
O2 Fe5 O57 172.00(12) 2_656 . yes
O57 Fe5 O131 93.17(12) . 2_656 yes
O81 Fe5 O91 77.09(10) . . yes
O81 Fe5 N59 166.70(14) . . yes
O2 Fe5 O81 80.65(10) 2_656 . yes
O81 Fe5 O131 88.88(10) . 2_656 yes
O91 Fe5 N59 94.14(12) . . yes
O2 Fe5 O91 94.70(11) 2_656 . yes
O91 Fe5 O131 165.55(10) . 2_656 yes
O2 Fe5 N59 90.26(13) 2_656 . yes
O131 Fe5 N59 99.05(12) 2_656 . yes
O2 Fe5 O131 79.42(11) 2_656 2_656 yes
Fe1 O1 Fe2 97.78(12) . . yes
Fe1 O1 Fe3 152.24(13) . . yes
Fe1 O1 Fe4 101.93(12) . . yes
Fe2 O1 Fe3 99.91(12) . . yes
Fe2 O1 Fe4 97.22(10) . . yes
Fe3 O1 Fe4 96.88(11) . . yes
Fe3 O2 Fe4 98.65(11) . . yes
Fe3 O2 Fe4 98.34(10) . 2_656 yes
Fe3 O2 Fe5 99.68(12) . 2_656 yes
Fe4 O2 Fe4 97.32(11) . 2_656 yes
Fe4 O2 Fe5 150.03(13) . 2_656 yes
Fe4 O2 Fe5 103.22(12) 2_656 2_656 yes
Fe1 O17 C11 130.5(3) . . yes
C18 O20 C21 116.7(4) . . yes
Fe2 O37 C31 132.3(3) . . yes
C38 O40 C41 117.3(4) . . yes
Fe5 O57 C51 129.6(3) . . yes
C58 O60 C61 119.2(4) . . yes
Fe1 O71 Fe2 98.91(13) . . yes
Fe1 O71 C72 125.5(3) . . yes
Fe2 O71 C72 122.7(3) . . yes
Fe1 O81 Fe4 95.99(11) . . yes
Fe1 O81 Fe5 98.64(10) . . yes
Fe1 O81 C82 122.5(2) . . yes
Fe4 O81 Fe5 97.27(11) . . yes
Fe4 O81 C82 120.2(2) . . yes
Fe5 O81 C82 117.0(2) . . yes
Fe1 O91 Fe5 106.65(11) . . yes
Fe1 O91 C92 123.6(2) . . yes
Fe5 O91 C92 122.1(3) . . yes
Fe2 O101 Fe3 103.68(12) . . yes
Fe2 O101 C102 125.1(2) . . yes
Fe3 O101 C102 124.2(2) . . yes
Fe2 O111 Fe4 100.50(10) . . yes
Fe2 O111 C112 117.4(3) . . yes
Fe4 O111 C112 126.0(3) . . yes
Fe3 O121 C122 122.8(2) . . yes
Fe3 O121 Fe4 103.21(10) . 2_656 yes
Fe4 O121 C122 126.2(3) 2_656 . yes
Fe3 O131 C132 128.8(2) . . yes
Fe3 O131 Fe5 102.60(12) . 2_656 yes
Fe5 O131 C132 128.5(2) 2_656 . yes
Fe1 N19 C18 129.0(3) . . yes
Fe2 N39 C38 128.9(3) . . yes
Fe5 N59 C58 128.4(3) . . yes
Fe1 N19 H19 115.00 . . no
C18 N19 H19 116.00 . . no
Fe2 N39 H39 116.00 . . no
C38 N39 H39 115.00 . . no
C58 N59 H59 116.00 . . no
Fe5 N59 H59 116.00 . . no
O17 C11 C12 124.2(4) . . yes
O17 C11 C16 117.9(5) . . yes
C12 C11 C16 117.9(4) . . no
C11 C12 C13 119.2(4) . . no
C11 C12 C18 121.7(4) . . no
C13 C12 C18 118.9(5) . . no
C12 C13 C14 121.1(5) . . no
C13 C14 C15 119.7(5) . . no
C14 C15 C16 120.4(5) . . no
C11 C16 C15 121.7(5) . . no
O20 C18 N19 123.3(5) . . yes
N19 C18 C12 124.1(5) . . yes
O20 C18 C12 112.6(4) . . yes
C32 C31 C36 118.2(4) . . no
O37 C31 C32 123.8(4) . . yes
O37 C31 C36 118.0(4) . . yes
C31 C32 C33 118.3(4) . . no
C31 C32 C38 122.1(4) . . no
C33 C32 C38 119.6(4) . . no
C32 C33 C34 121.1(5) . . no
C33 C34 C35 120.6(5) . . no
C34 C35 C36 120.1(5) . . no
C31 C36 C35 121.7(4) . . no
O40 C38 N39 124.4(5) . . yes
N39 C38 C32 123.9(5) . . yes
O40 C38 C32 111.8(4) . . yes
O57 C51 C52 124.3(4) . . yes
C52 C51 C56 118.6(4) . . no
O57 C51 C56 117.1(4) . . yes
C53 C52 C58 118.5(4) . . no
C51 C52 C58 122.7(4) . . no
C51 C52 C53 118.8(5) . . no
C52 C53 C54 120.9(5) . . no
C53 C54 C55 120.5(5) . . no
C54 C55 C56 120.4(5) . . no
C51 C56 C55 120.9(4) . . no
N59 C58 C52 123.0(4) . . yes
O60 C58 N59 123.6(5) . . yes
O60 C58 C52 113.4(4) . . yes
C12 C13 H13 119.00 . . no
C14 C13 H13 120.00 . . no
C13 C14 H14 120.00 . . no
C15 C14 H14 120.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C11 C16 H16 119.00 . . no
C15 C16 H16 119.00 . . no
O20 C21 H21A 109.00 . . no
O20 C21 H21B 110.00 . . no
O20 C21 H21C 109.00 . . no
H21A C21 H21B 109.00 . . no
H21A C21 H21C 109.00 . . no
H21B C21 H21C 109.00 . . no
C32 C33 H33 119.00 . . no
C34 C33 H33 120.00 . . no
C33 C34 H34 120.00 . . no
C35 C34 H34 120.00 . . no
C34 C35 H35 120.00 . . no
C36 C35 H35 120.00 . . no
C31 C36 H36 119.00 . . no
C35 C36 H36 119.00 . . no
O40 C41 H41A 109.00 . . no
O40 C41 H41B 109.00 . . no
O40 C41 H41C 110.00 . . no
H41A C41 H41B 109.00 . . no
H41A C41 H41C 109.00 . . no
H41B C41 H41C 109.00 . . no
C52 C53 H53 120.00 . . no
C54 C53 H53 120.00 . . no
C53 C54 H54 120.00 . . no
C55 C54 H54 120.00 . . no
C54 C55 H55 120.00 . . no
C56 C55 H55 120.00 . . no
C51 C56 H56 120.00 . . no
C55 C56 H56 120.00 . . no
O60 C61 H61A 109.00 . . no
O60 C61 H61B 109.00 . . no
O60 C61 H61C 109.00 . . no
H61A C61 H61B 109.00 . . no
H61A C61 H61C 110.00 . . no
H61B C61 H61C 109.00 . . no
O71 C72 H72A 109.00 . . no
O71 C72 H72B 109.00 . . no
O71 C72 H72C 110.00 . . no
H72A C72 H72B 109.00 . . no
H72A C72 H72C 109.00 . . no
H72B C72 H72C 109.00 . . no
O81 C82 H82A 110.00 . . no
O81 C82 H82B 109.00 . . no
O81 C82 H82C 109.00 . . no
H82A C82 H82B 109.00 . . no
H82A C82 H82C 109.00 . . no
H82B C82 H82C 109.00 . . no
O91 C92 H92A 109.00 . . no
O91 C92 H92B 109.00 . . no
O91 C92 H92C 109.00 . . no
H92A C92 H92B 109.00 . . no
H92A C92 H92C 110.00 . . no
H92B C92 H92C 110.00 . . no
O101 C102 H10A 109.00 . . no
O101 C102 H10B 109.00 . . no
O101 C102 H10C 109.00 . . no
H10A C102 H10B 109.00 . . no
H10A C102 H10C 109.00 . . no
H10B C102 H10C 110.00 . . no
O111 C112 H11A 109.00 . . no
O111 C112 H11B 110.00 . . no
O111 C112 H11C 109.00 . . no
H11A C112 H11B 109.00 . . no
H11A C112 H11C 109.00 . . no
H11B C112 H11C 110.00 . . no
O121 C122 H12A 109.00 . . no
O121 C122 H12B 109.00 . . no
O121 C122 H12C 110.00 . . no
H12A C122 H12B 109.00 . . no
H12A C122 H12C 110.00 . . no
H12B C122 H12C 109.00 . . no
O131 C132 H13A 109.00 . . no
O131 C132 H13B 110.00 . . no
O131 C132 H13C 109.00 . . no
H13A C132 H13B 109.00 . . no
H13A C132 H13C 109.00 . . no
H13B C132 H13C 109.00 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.970(3) . yes
Fe1 O17 1.921(3) . yes
Fe1 O71 2.016(3) . yes
Fe1 O81 2.118(3) . yes
Fe1 O91 1.988(3) . yes
Fe1 N19 2.098(4) . yes
Fe2 O1 2.081(3) . yes
Fe2 O37 1.909(3) . yes
Fe2 O71 2.002(3) . yes
Fe2 O101 1.977(3) . yes
Fe2 O111 2.064(3) . yes
Fe2 N39 2.106(4) . yes
Fe3 Cl1 2.3064(14) . yes
Fe3 O1 2.018(3) . yes
Fe3 O2 2.100(3) . yes
Fe3 O101 2.014(3) . yes
Fe3 O121 2.052(3) . yes
Fe3 O131 1.998(3) . yes
Fe4 O1 2.082(3) . yes
Fe4 O2 1.943(3) . yes
Fe4 O81 2.119(3) . yes
Fe4 O111 1.998(3) . yes
Fe4 O2 2.066(2) 2_656 yes
Fe4 O121 1.970(3) 2_656 yes
Fe5 O57 1.922(3) . yes
Fe5 O81 2.115(3) . yes
Fe5 O91 2.014(3) . yes
Fe5 N59 2.067(3) . yes
Fe5 O2 1.988(3) 2_656 yes
Fe5 O131 2.006(3) 2_656 yes
O17 C11 1.337(6) . yes
O20 C18 1.343(7) . yes
O20 C21 1.448(8) . yes
O37 C31 1.333(5) . yes
O40 C38 1.363(6) . yes
O40 C41 1.451(6) . yes
O57 C51 1.331(5) . yes
O60 C58 1.333(6) . yes
O60 C61 1.424(7) . yes
O71 C72 1.423(5) . yes
O81 C82 1.443(6) . yes
O91 C92 1.428(5) . yes
O101 C102 1.423(5) . yes
O111 C112 1.447(6) . yes
O121 C122 1.415(5) . yes
O131 C132 1.419(5) . yes
N19 C18 1.261(6) . yes
N39 C38 1.270(6) . yes
N59 C58 1.300(6) . yes
N19 H19 0.8800 . no
N39 H39 0.8800 . no
N59 H59 0.8800 . no
C11 C16 1.392(7) . no
C11 C12 1.414(8) . no
C12 C13 1.414(7) . no
C12 C18 1.468(7) . no
C13 C14 1.365(7) . no
C14 C15 1.381(8) . no
C15 C16 1.380(7) . no
C31 C36 1.403(6) . no
C31 C32 1.431(6) . no
C32 C38 1.461(7) . no
C32 C33 1.412(7) . no
C33 C34 1.368(8) . no
C34 C35 1.381(8) . no
C35 C36 1.367(8) . no
C51 C52 1.417(6) . no
C51 C56 1.422(7) . no
C52 C58 1.461(8) . no
C52 C53 1.409(7) . no
C53 C54 1.378(8) . no
C54 C55 1.385(8) . no
C55 C56 1.369(7) . no
C13 H13 0.9500 . no
C14 H14 0.9500 . no
C15 H15 0.9500 . no
C16 H16 0.9500 . no
C21 H21A 0.9800 . no
C21 H21B 0.9800 . no
C21 H21C 0.9800 . no
C33 H33 0.9500 . no
C34 H34 0.9500 . no
C35 H35 0.9500 . no
C36 H36 0.9500 . no
C41 H41A 0.9800 . no
C41 H41B 0.9800 . no
C41 H41C 0.9800 . no
C53 H53 0.9500 . no
C54 H54 0.9500 . no
C55 H55 0.9500 . no
C56 H56 0.9500 . no
C61 H61A 0.9800 . no
C61 H61B 0.9800 . no
C61 H61C 0.9800 . no
C72 H72A 0.9800 . no
C72 H72B 0.9800 . no
C72 H72C 0.9800 . no
C82 H82A 0.9800 . no
C82 H82B 0.9800 . no
C82 H82C 0.9800 . no
C92 H92A 0.9800 . no
C92 H92B 0.9800 . no
C92 H92C 0.9800 . no
C102 H10A 0.9800 . no
C102 H10B 0.9800 . no
C102 H10C 0.9800 . no
C112 H11A 0.9800 . no
C112 H11B 0.9800 . no
C112 H11C 0.9800 . no
C122 H12A 0.9800 . no
C122 H12B 0.9800 . no
C122 H12C 0.9800 . no
C132 H13A 0.9800 . no
C132 H13B 0.9800 . no
C132 H13C 0.9800 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 H39 3.2500 . no
Fe2 H61A 3.4100 2_656 no
Fe4 H59 3.3900 2_656 no
Cl1 O1 3.383(3) . no
Cl1 O101 3.186(3) . no
Cl1 O121 3.203(3) . no
Cl1 O131 3.324(3) . no
Cl1 C21 3.619(6) 1_545 no
Cl1 C102 3.537(5) . no
Cl1 C122 3.313(5) . no
Cl1 C132 3.520(5) . no
Cl1 H10C 3.0200 . no
Cl1 H12B 3.0400 . no
Cl1 H13A 2.8400 . no
Cl1 H21B 2.8100 1_545 no
Cl1 H41C 3.0600 . no
Cl1 H61B 3.1000 2_756 no
O1 Fe5 3.742(3) . no
O1 Cl1 3.383(3) . no
O1 O2 2.678(4) . no
O1 O17 3.086(4) . no
O1 O71 2.611(4) . no
O1 O81 2.693(4) . no
O1 O91 2.894(4) . no
O1 O101 2.548(4) . no
O1 O111 2.675(3) . no
O1 O121 3.054(4) . no
O1 N39 3.140(5) . no
O1 Fe4 3.702(3) 2_656 no
O1 O2 3.138(4) 2_656 no
O2 Fe2 3.747(3) . no
O2 O1 2.678(4) . no
O2 O101 2.986(4) . no
O2 O111 3.032(4) . no
O2 O121 2.610(3) . no
O2 O131 2.552(4) . no
O2 Fe1 3.737(3) 2_656 no
O2 Fe3 3.730(3) 2_656 no
O2 O1 3.138(4) 2_656 no
O2 O2 2.650(4) 2_656 no
O2 O81 2.657(4) 2_656 no
O2 O91 2.944(4) 2_656 no
O2 O121 2.987(4) 2_656 no
O2 N59 2.875(4) 2_656 no
O17 C18 2.941(6) . no
O17 Fe2 3.795(3) . no
O17 O1 3.086(4) . no
O17 O71 2.929(5) . no
O17 O91 2.959(4) . no
O17 N19 2.752(5) . no
O17 N39 3.143(5) . no
O17 C72 3.366(6) . no
O17 C92 3.188(5) . no
O37 O101 2.973(4) . no
O37 N39 2.751(5) . no
O37 C38 2.950(6) . no
O37 C72 3.366(6) . no
O37 C102 3.283(5) . no
O37 O71 3.067(4) . no
O37 C112 3.207(6) . no
O37 O111 2.958(4) . no
O57 O91 2.861(4) . no
O57 C92 3.237(6) . no
O57 O81 3.149(4) . no
O57 C58 2.961(6) . no
O57 O131 2.854(4) 2_656 no
O57 N59 2.771(5) . no
O57 C132 3.111(5) 2_656 no
O71 O17 2.929(5) . no
O71 O37 3.067(4) . no
O71 C112 3.262(6) . no
O71 Fe4 3.521(3) . no
O71 O1 2.611(4) . no
O71 C82 3.225(6) . no
O71 N39 2.831(5) . no
O71 O111 2.882(4) . no
O71 O81 2.875(4) . no
O71 N19 2.887(5) . no
O81 O71 2.875(4) . no
O81 N19 2.901(4) . no
O81 Fe2 3.741(3) . no
O81 O1 2.693(4) . no
O81 O57 3.149(4) . no
O81 O91 2.574(3) . no
O81 O111 3.110(4) . no
O81 Fe3 3.743(3) 2_656 no
O81 O131 2.886(4) 2_656 no
O81 O121 3.064(4) 2_656 no
O81 O2 2.657(4) 2_656 no
O91 N59 2.988(4) . no
O91 O1 2.894(4) . no
O91 O17 2.959(4) . no
O91 O81 2.574(3) . no
O91 N19 2.947(4) . no
O91 O2 2.944(4) 2_656 no
O91 Fe4 3.574(2) . no
O91 C122 3.387(6) . no
O91 O57 2.861(4) . no
O101 Cl1 3.186(3) . no
O101 N39 2.867(5) . no
O101 O1 2.548(4) . no
O101 Fe4 3.506(3) . no
O101 Fe5 3.579(3) 2_656 no
O101 O111 2.918(4) . no
O101 N59 3.010(4) 2_656 no
O101 O131 2.794(4) . no
O101 O37 2.973(4) . no
O101 O2 2.986(4) . no
O2 H59 2.7700 2_656 no
O111 O1 2.675(3) . no
O111 O71 2.882(4) . no
O111 Fe3 3.695(3) . no
O111 O81 3.110(4) . no
O111 Fe1 3.704(2) . no
O111 O37 2.958(4) . no
O111 C122 3.339(5) 2_656 no
O111 O121 3.019(4) 2_656 no
O111 O101 2.918(4) . no
O111 O2 3.032(4) . no
O17 H39 2.4400 . no
O17 H72A 2.9000 . no
O17 H92A 2.6700 . no
O20 H13 2.3300 . no
O121 O81 3.064(4) 2_656 no
O121 Fe4 3.588(3) . no
O121 O131 2.922(4) . no
O121 O2 2.610(3) . no
O121 O111 3.019(4) 2_656 no
O121 O1 3.054(4) . no
O121 O2 2.987(4) 2_656 no
O121 C82 3.399(6) 2_656 no
O121 Fe5 3.712(2) 2_656 no
O121 Cl1 3.203(3) . no
O131 O121 2.922(4) . no
O131 C102 3.121(5) . no
O131 C82 3.113(5) 2_656 no
O131 N59 3.099(4) 2_656 no
O131 Cl1 3.324(3) . no
O131 O101 2.794(4) . no
O131 O81 2.886(4) 2_656 no
O131 Fe4 3.556(3) 2_656 no
O131 O2 2.552(4) . no
O131 O57 2.854(4) 2_656 no
O37 H61A 2.6500 2_656 no
O37 H72C 2.8100 . no
O37 H10A 2.7200 . no
O37 H15 2.7600 1_455 no
O40 H33 2.3100 . no
O57 H92C 2.8600 . no
O57 H13B 2.7600 2_656 no
O57 H82C 2.8600 . no
O60 H53 2.3200 . no
O60 H34 2.5600 1_666 no
O71 H82B 2.6500 . no
O71 H11C 2.7100 . no
O81 H19 2.7400 . no
O91 H12B 2.7400 . no
O101 H59 2.8600 2_656 no
O111 H12A 2.7500 2_656 no
O111 H59 2.6000 2_656 no
O121 H82A 2.8200 2_656 no
O121 H11A 2.8700 2_656 no
O131 H10B 2.6600 . no
O131 H82A 2.7900 2_656 no
N19 Fe5 3.784(3) . no
N19 O17 2.752(5) . no
N19 O71 2.887(5) . no
N19 O81 2.901(4) . no
N19 O91 2.947(4) . no
N19 C11 2.924(6) . no
N19 C72 3.131(6) . no
N19 C82 3.103(5) . no
N39 O17 3.143(5) . no
N39 O37 2.751(5) . no
N39 O71 2.831(5) . no
N39 O101 2.867(5) . no
N39 Fe1 3.589(4) . no
N39 Fe3 3.824(4) . no
N39 O1 3.140(5) . no
N39 C102 3.291(6) . no
N39 C31 2.933(6) . no
N39 C72 3.179(7) . no
N59 C102 3.324(5) 2_656 no
N59 Fe3 3.764(3) 2_656 no
N59 O57 2.771(5) . no
N59 O91 2.988(4) . no
N59 C92 3.209(5) . no
N59 O2 2.875(4) 2_656 no
N59 C51 2.943(6) . no
N59 O101 3.010(4) 2_656 no
N59 O131 3.099(4) 2_656 no
N19 H82C 2.8500 . no
N19 H21C 2.6800 . no
N19 H72B 2.7500 . no
N19 H21A 2.6300 . no
N39 H72A 2.8600 . no
N39 H41C 2.5900 . no
N39 H41A 2.8500 . no
N59 H61C 2.6700 . no
N59 H92B 2.6700 . no
N59 H61A 2.7500 . no
N59 H10B 2.9000 2_656 no
C11 C92 3.335(6) . no
C15 C112 3.597(7) 1_655 no
C21 Cl1 3.619(6) 1_565 no
C31 C102 3.467(7) . no
C32 C102 3.577(6) . no
C34 C35 3.577(8) 2_545 no
C35 C34 3.577(8) 2_545 no
C35 C35 3.541(8) 2_545 no
C38 C102 3.518(7) . no
C51 C132 3.473(6) 2_656 no
C54 C56 3.586(7) 2_766 no
C56 C54 3.586(7) 2_766 no
C58 C102 3.440(6) 2_656 no
C82 C112 3.396(7) . no
C82 C132 3.450(6) 2_656 no
C92 C122 3.577(7) . no
C92 C11 3.335(6) . no
C102 N59 3.324(5) 2_656 no
C102 C32 3.577(6) . no
C102 C58 3.440(6) 2_656 no
C102 C132 3.466(6) . no
C102 C31 3.467(7) . no
C102 C38 3.518(7) . no
C11 H92A 2.7300 . no
C112 C122 3.411(7) 2_656 no
C112 C82 3.396(7) . no
C112 C15 3.597(7) 1_455 no
C13 H54 3.0600 2_766 no
C15 H36 3.0200 1_655 no
C15 H14 2.9200 2_755 no
C16 H36 3.0300 1_655 no
C18 H54 3.0200 2_766 no
C21 H19 2.3000 . no
C21 H13A 2.7800 1_565 no
C122 C112 3.411(7) 2_656 no
C122 C92 3.577(7) . no
C122 O91 3.387(6) . no
C31 H15 3.0500 1_455 no
C31 H10A 2.7100 . no
C32 H13 3.0800 2_655 no
C32 H10A 3.0200 . no
C132 C51 3.473(6) 2_656 no
C132 C82 3.450(6) 2_656 no
C132 C102 3.466(6) . no
C33 H13 3.0300 2_655 no
C34 H53 3.0800 1_444 no
C36 H15 2.8500 1_455 no
C41 H39 2.3700 . no
C51 H13B 2.7600 2_656 no
C54 H92C 2.9600 2_766 no
C55 H92C 3.0800 2_766 no
C58 H10B 2.8600 2_656 no
C61 H34 3.1000 1_666 no
C61 H11B 2.8900 2_656 no
C61 H59 2.3800 . no
C82 H19 2.5500 . no
C82 H11A 3.0100 . no
C82 H13C 2.8500 2_656 no
C92 H12B 2.8500 . no
C102 H35 3.0800 2_545 no
C112 H12A 2.8000 2_656 no
C112 H82B 2.9300 . no
C122 H11A 2.7900 2_656 no
C132 H10B 2.8400 . no
C132 H82A 3.0200 2_656 no
H10A O37 2.7200 . no
H10A C31 2.7100 . no
H10A C32 3.0200 . no
H10A H35 2.5700 2_545 no
H10B O131 2.6600 . no
H10B C132 2.8400 . no
H10B H13B 2.5400 . no
H10B N59 2.9000 2_656 no
H10B C58 2.8600 2_656 no
H10C Cl1 3.0200 . no
H11A C82 3.0100 . no
H11A O121 2.8700 2_656 no
H11A C122 2.7900 2_656 no
H11A H12A 2.3900 2_656 no
H11B C61 2.8900 2_656 no
H11B H61A 2.5400 2_656 no
H11B H61C 2.5000 2_656 no
H11C O71 2.7100 . no
H11C H82B 2.5000 . no
H12A O111 2.7500 2_656 no
H12A C112 2.8000 2_656 no
H12A H11A 2.3900 2_656 no
H12B Cl1 3.0400 . no
H12B O91 2.7400 . no
H12B C92 2.8500 . no
H13 O20 2.3300 . no
H13 C32 3.0800 2_655 no
H13 C33 3.0300 2_655 no
H13A Cl1 2.8400 . no
H13A C21 2.7800 1_545 no
H13A H21C 2.4300 1_545 no
H13B H10B 2.5400 . no
H13B O57 2.7600 2_656 no
H13B C51 2.7600 2_656 no
H13C H56 2.5000 1_545 no
H13C C82 2.8500 2_656 no
H13C H82A 2.4000 2_656 no
H13C H82C 2.5300 2_656 no
H14 C15 2.9200 2_755 no
H14 H15 2.3800 2_755 no
H15 O37 2.7600 1_655 no
H15 C31 3.0500 1_655 no
H15 C36 2.8500 1_655 no
H15 H36 2.4100 1_655 no
H15 H14 2.3800 2_755 no
H16 H36 2.4300 1_655 no
H16 H61B 2.5900 2_756 no
H19 C21 2.3000 . no
H19 C82 2.5500 . no
H19 H21A 2.0600 . no
H19 H21C 2.2100 . no
H19 H82B 2.5000 . no
H19 H82C 2.1400 . no
H21A N19 2.6300 . no
H21A H19 2.0600 . no
H21B Cl1 2.8100 1_565 no
H21B H33 2.5900 2_655 no
H21C N19 2.6800 . no
H21C H13A 2.4300 1_565 no
H21C H19 2.2100 . no
H21C H56 2.5500 . no
H33 O40 2.3100 . no
H33 H21B 2.5900 2_655 no
H34 O60 2.5600 1_444 no
H34 C61 3.1000 1_444 no
H34 H53 2.5500 1_444 no
H35 C102 3.0800 2_545 no
H35 H10A 2.5700 2_545 no
H36 C15 3.0200 1_455 no
H36 C16 3.0300 1_455 no
H36 H15 2.4100 1_455 no
H36 H16 2.4300 1_455 no
H39 Fe1 3.2500 . no
H39 O17 2.4400 . no
H39 C41 2.3700 . no
H39 H41A 2.3200 . no
H39 H41C 2.0800 . no
H41A N39 2.8500 . no
H41A H39 2.3200 . no
H41C Cl1 3.0600 . no
H41C N39 2.5900 . no
H41C H39 2.0800 . no
H53 O60 2.3200 . no
H53 C34 3.0800 1_666 no
H53 H34 2.5500 1_666 no
H54 C13 3.0600 2_766 no
H54 C18 3.0200 2_766 no
H54 H92C 2.3500 2_766 no
H55 H92C 2.6000 2_766 no
H56 H13C 2.5000 1_565 no
H56 H21C 2.5500 . no
H59 C61 2.3800 . no
H59 H61A 2.2600 . no
H59 H61C 2.1600 . no
H59 Fe4 3.3900 2_656 no
H59 O101 2.8600 2_656 no
H59 O111 2.6000 2_656 no
H61A N59 2.7500 . no
H61A H59 2.2600 . no
H61A Fe2 3.4100 2_656 no
H61A O37 2.6500 2_656 no
H61A H11B 2.5400 2_656 no
H61B Cl1 3.1000 2_756 no
H61B H16 2.5900 2_756 no
H61C N59 2.6700 . no
H61C H59 2.1600 . no
H61C H11B 2.5000 2_656 no
H72A O17 2.9000 . no
H72A N39 2.8600 . no
H72B N19 2.7500 . no
H72C O37 2.8100 . no
H82A O121 2.8200 2_656 no
H82A O131 2.7900 2_656 no
H82A C132 3.0200 2_656 no
H82A H13C 2.4000 2_656 no
H82B O71 2.6500 . no
H82B C112 2.9300 . no
H82B H11C 2.5000 . no
H82B H19 2.5000 . no
H82C O57 2.8600 . no
H82C N19 2.8500 . no
H82C H19 2.1400 . no
H82C H13C 2.5300 2_656 no
H92A O17 2.6700 . no
H92A C11 2.7300 . no
H92B N59 2.6700 . no
H92C O57 2.8600 . no
H92C C54 2.9600 2_766 no
H92C C55 3.0800 2_766 no
H92C H54 2.3500 2_766 no
H92C H55 2.6000 2_766 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N39 H39 O17 0.8800 2.4400 3.143(5) 137.00 . yes
N59 H59 O111 0.8800 2.6000 3.399(5) 151.00 2_656 yes
C13 H13 O20 0.9500 2.3300 2.676(6) 101.00 . yes
C21 H21B Cl1 0.9800 2.8100 3.619(6) 140.00 1_565 yes
C33 H33 O40 0.9500 2.3100 2.667(6) 101.00 . yes
C34 H34 O60 0.9500 2.5600 3.476(7) 163.00 1_444 yes
C53 H53 O60 0.9500 2.3200 2.668(7) 101.00 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O17 Fe1 O1 Fe2 -83.64(13) . . . no
O17 Fe1 O1 Fe3 45.6(3) . . . no
O17 Fe1 O1 Fe4 177.23(12) . . . no
O71 Fe1 O1 Fe2 10.55(11) . . . no
O71 Fe1 O1 Fe3 139.8(3) . . . no
O71 Fe1 O1 Fe4 -88.57(12) . . . no
O81 Fe1 O1 Fe2 99.72(11) . . . no
O81 Fe1 O1 Fe3 -131.0(3) . . . no
O81 Fe1 O1 Fe4 0.60(10) . . . no
O91 Fe1 O1 Fe2 176.58(11) . . . no
O91 Fe1 O1 Fe3 -54.2(3) . . . no
O91 Fe1 O1 Fe4 77.46(11) . . . no
O1 Fe1 O17 C11 -165.1(4) . . . no
O71 Fe1 O17 C11 111.7(4) . . . no
O91 Fe1 O17 C11 -68.7(4) . . . no
N19 Fe1 O17 C11 23.0(4) . . . no
O1 Fe1 O71 Fe2 -11.00(12) . . . no
O1 Fe1 O71 C72 -152.5(3) . . . no
O17 Fe1 O71 Fe2 93.30(13) . . . no
O17 Fe1 O71 C72 -48.2(3) . . . no
O81 Fe1 O71 Fe2 -93.53(13) . . . no
O81 Fe1 O71 C72 124.9(3) . . . no
N19 Fe1 O71 Fe2 179.49(14) . . . no
N19 Fe1 O71 C72 38.0(3) . . . no
O1 Fe1 O81 Fe4 -0.58(10) . . . no
O1 Fe1 O81 Fe5 97.74(12) . . . no
O1 Fe1 O81 C82 -132.4(3) . . . no
O71 Fe1 O81 Fe4 81.44(11) . . . no
O71 Fe1 O81 Fe5 179.76(12) . . . no
O71 Fe1 O81 C82 -50.4(3) . . . no
O91 Fe1 O81 Fe4 -96.38(11) . . . no
O91 Fe1 O81 Fe5 1.94(11) . . . no
O91 Fe1 O81 C82 131.8(3) . . . no
N19 Fe1 O81 Fe4 170.64(12) . . . no
N19 Fe1 O81 Fe5 -91.04(12) . . . no
N19 Fe1 O81 C82 38.8(3) . . . no
O1 Fe1 O91 Fe5 -83.34(13) . . . no
O1 Fe1 O91 C92 126.9(3) . . . no
O17 Fe1 O91 Fe5 170.88(13) . . . no
O17 Fe1 O91 C92 21.2(3) . . . no
O81 Fe1 O91 Fe5 -2.10(12) . . . no
O81 Fe1 O91 C92 -151.8(3) . . . no
N19 Fe1 O91 Fe5 84.28(14) . . . no
N19 Fe1 O91 C92 -65.5(3) . . . no
O17 Fe1 N19 C18 -14.0(4) . . . no
O71 Fe1 N19 C18 -110.2(4) . . . no
O81 Fe1 N19 C18 161.6(4) . . . no
O91 Fe1 N19 C18 84.2(4) . . . no
O71 Fe2 O1 Fe1 -10.70(12) . . . no
O71 Fe2 O1 Fe3 -169.22(13) . . . no
O71 Fe2 O1 Fe4 92.46(13) . . . no
O101 Fe2 O1 Fe1 162.56(12) . . . no
O101 Fe2 O1 Fe3 4.04(10) . . . no
O101 Fe2 O1 Fe4 -94.28(12) . . . no
O111 Fe2 O1 Fe1 -102.78(12) . . . no
O111 Fe2 O1 Fe3 98.71(12) . . . no
O111 Fe2 O1 Fe4 0.38(11) . . . no
N39 Fe2 O1 Fe1 74.98(15) . . . no
N39 Fe2 O1 Fe3 -83.53(14) . . . no
N39 Fe2 O1 Fe4 178.15(14) . . . no
O71 Fe2 O37 C31 104.8(4) . . . no
O101 Fe2 O37 C31 -69.9(4) . . . no
O111 Fe2 O37 C31 -163.5(4) . . . no
N39 Fe2 O37 C31 18.6(4) . . . no
O1 Fe2 O71 Fe1 10.48(11) . . . no
O1 Fe2 O71 C72 153.5(4) . . . no
O37 Fe2 O71 Fe1 -172.98(13) . . . no
O37 Fe2 O71 C72 -30.0(4) . . . no
O101 Fe2 O71 Fe1 -6.1(4) . . . no
O101 Fe2 O71 C72 136.9(4) . . . no
O111 Fe2 O71 Fe1 90.64(12) . . . no
O111 Fe2 O71 C72 -126.3(3) . . . no
N39 Fe2 O71 Fe1 -87.39(15) . . . no
N39 Fe2 O71 C72 55.6(4) . . . no
O1 Fe2 O101 Fe3 -4.11(10) . . . no
O1 Fe2 O101 C102 -155.5(3) . . . no
O37 Fe2 O101 Fe3 179.62(12) . . . no
O37 Fe2 O101 C102 28.3(3) . . . no
O71 Fe2 O101 Fe3 12.6(3) . . . no
O71 Fe2 O101 C102 -138.8(3) . . . no
O111 Fe2 O101 Fe3 -83.71(11) . . . no
O111 Fe2 O101 C102 124.9(3) . . . no
N39 Fe2 O101 Fe3 93.44(14) . . . no
N39 Fe2 O101 C102 -57.9(3) . . . no
O1 Fe2 O111 Fe4 -0.40(11) . . . no
O1 Fe2 O111 C112 139.9(3) . . . no
O37 Fe2 O111 Fe4 176.90(12) . . . no
O37 Fe2 O111 C112 -42.8(3) . . . no
O71 Fe2 O111 Fe4 -79.70(13) . . . no
O71 Fe2 O111 C112 60.6(3) . . . no
O101 Fe2 O111 Fe4 76.72(12) . . . no
O101 Fe2 O111 C112 -142.9(3) . . . no
O1 Fe2 N39 C38 163.1(5) . . . no
O37 Fe2 N39 C38 -14.4(5) . . . no
O71 Fe2 N39 C38 -117.9(5) . . . no
O101 Fe2 N39 C38 85.5(5) . . . no
Cl1 Fe3 O1 Fe1 -40.5(3) . . . no
Cl1 Fe3 O1 Fe2 88.36(9) . . . no
Cl1 Fe3 O1 Fe4 -173.03(7) . . . no
O2 Fe3 O1 Fe1 132.2(3) . . . no
O2 Fe3 O1 Fe2 -98.94(11) . . . no
O2 Fe3 O1 Fe4 -0.33(9) . . . no
O101 Fe3 O1 Fe1 -132.8(3) . . . no
O101 Fe3 O1 Fe2 -3.96(10) . . . no
O101 Fe3 O1 Fe4 94.65(11) . . . no
O121 Fe3 O1 Fe1 55.8(3) . . . no
O121 Fe3 O1 Fe2 -175.41(10) . . . no
O121 Fe3 O1 Fe4 -76.80(11) . . . no
O131 Fe3 O1 Fe1 166.2(2) . . . no
O131 Fe3 O1 Fe2 -64.9(3) . . . no
O131 Fe3 O1 Fe4 33.7(3) . . . no
O1 Fe3 O2 Fe4 0.36(10) . . . no
O1 Fe3 O2 Fe4 -98.42(11) . . 2_656 no
O1 Fe3 O2 Fe5 156.55(12) . . 2_656 no
O101 Fe3 O2 Fe4 -77.38(12) . . . no
O101 Fe3 O2 Fe4 -176.15(12) . . 2_656 no
O101 Fe3 O2 Fe5 78.81(12) . . 2_656 no
O121 Fe3 O2 Fe4 99.80(12) . . . no
O121 Fe3 O2 Fe4 1.03(11) . . 2_656 no
O121 Fe3 O2 Fe5 -104.01(12) . . 2_656 no
O131 Fe3 O2 Fe4 -164.89(12) . . . no
O131 Fe3 O2 Fe4 96.34(12) . . 2_656 no
O131 Fe3 O2 Fe5 -8.70(10) . . 2_656 no
Cl1 Fe3 O101 Fe2 -97.85(10) . . . no
Cl1 Fe3 O101 C102 53.9(3) . . . no
O1 Fe3 O101 Fe2 4.23(11) . . . no
O1 Fe3 O101 C102 156.0(3) . . . no
O2 Fe3 O101 Fe2 84.52(12) . . . no
O2 Fe3 O101 C102 -123.8(3) . . . no
O131 Fe3 O101 Fe2 161.38(12) . . . no
O131 Fe3 O101 C102 -46.9(3) . . . no
Cl1 Fe3 O121 C122 30.9(3) . . . no
Cl1 Fe3 O121 Fe4 -178.34(10) . . 2_656 no
O1 Fe3 O121 C122 -72.6(3) . . . no
O1 Fe3 O121 Fe4 78.17(13) . . 2_656 no
O2 Fe3 O121 C122 -151.9(3) . . . no
O2 Fe3 O121 Fe4 -1.09(11) . . 2_656 no
O131 Fe3 O121 C122 132.0(3) . . . no
O131 Fe3 O121 Fe4 -77.24(13) . . 2_656 no
Cl1 Fe3 O131 C132 -2.8(3) . . . no
Cl1 Fe3 O131 Fe5 -179.34(9) . . 2_656 no
O1 Fe3 O131 C132 150.7(3) . . . no
O1 Fe3 O131 Fe5 -25.8(3) . . 2_656 no
O2 Fe3 O131 C132 -174.8(3) . . . no
O2 Fe3 O131 Fe5 8.71(10) . . 2_656 no
O101 Fe3 O131 C132 91.7(3) . . . no
O101 Fe3 O131 Fe5 -84.81(12) . . 2_656 no
O121 Fe3 O131 C132 -97.8(3) . . . no
O121 Fe3 O131 Fe5 85.70(12) . . 2_656 no
O2 Fe4 O1 Fe1 -159.11(12) . . . no
O2 Fe4 O1 Fe2 101.32(11) . . . no
O2 Fe4 O1 Fe3 0.36(10) . . . no
O81 Fe4 O1 Fe1 -0.60(10) . . . no
O81 Fe4 O1 Fe2 -100.17(11) . . . no
O81 Fe4 O1 Fe3 158.87(11) . . . no
O111 Fe4 O1 Fe1 99.18(12) . . . no
O111 Fe4 O1 Fe2 -0.39(11) . . . no
O111 Fe4 O1 Fe3 -101.35(11) . . . no
O2 Fe4 O1 Fe1 -77.55(12) 2_656 . . no
O2 Fe4 O1 Fe2 -177.12(11) 2_656 . . no
O2 Fe4 O1 Fe3 81.92(11) 2_656 . . no
O1 Fe4 O2 Fe3 -0.34(10) . . . no
O1 Fe4 O2 Fe4 99.30(10) . . 2_656 no
O1 Fe4 O2 Fe5 -127.5(3) . . 2_656 no
O81 Fe4 O2 Fe3 -52.2(3) . . . no
O81 Fe4 O2 Fe4 47.5(3) . . 2_656 no
O81 Fe4 O2 Fe5 -179.4(2) . . 2_656 no
O111 Fe4 O2 Fe3 80.10(11) . . . no
O111 Fe4 O2 Fe4 179.74(10) . . 2_656 no
O111 Fe4 O2 Fe5 -47.1(3) . . 2_656 no
O2 Fe4 O2 Fe3 -99.64(10) 2_656 . . no
O2 Fe4 O2 Fe4 0.00(10) 2_656 . 2_656 no
O2 Fe4 O2 Fe5 133.2(3) 2_656 . 2_656 no
O121 Fe4 O2 Fe3 -178.72(10) 2_656 . . no
O121 Fe4 O2 Fe4 -79.08(11) 2_656 . 2_656 no
O121 Fe4 O2 Fe5 54.1(3) 2_656 . 2_656 no
O1 Fe4 O81 Fe1 0.55(10) . . . no
O1 Fe4 O81 Fe5 -98.99(11) . . . no
O1 Fe4 O81 C82 133.9(3) . . . no
O2 Fe4 O81 Fe1 53.1(3) . . . no
O2 Fe4 O81 Fe5 -46.4(3) . . . no
O2 Fe4 O81 C82 -173.6(3) . . . no
O111 Fe4 O81 Fe1 -79.64(11) . . . no
O111 Fe4 O81 Fe5 -179.18(10) . . . no
O111 Fe4 O81 C82 53.7(3) . . . no
O2 Fe4 O81 Fe1 101.24(10) 2_656 . . no
O2 Fe4 O81 Fe5 1.70(10) 2_656 . . no
O2 Fe4 O81 C82 -125.4(3) 2_656 . . no
O121 Fe4 O81 Fe1 -179.90(10) 2_656 . . no
O121 Fe4 O81 Fe5 80.57(11) 2_656 . . no
O121 Fe4 O81 C82 -46.6(3) 2_656 . . no
O1 Fe4 O111 Fe2 0.40(11) . . . no
O1 Fe4 O111 C112 -135.2(3) . . . no
O2 Fe4 O111 Fe2 -81.23(12) . . . no
O2 Fe4 O111 C112 143.2(3) . . . no
O81 Fe4 O111 Fe2 78.75(12) . . . no
O81 Fe4 O111 C112 -56.8(3) . . . no
O121 Fe4 O111 Fe2 177.24(12) 2_656 . . no
O121 Fe4 O111 C112 41.7(3) 2_656 . . no
O1 Fe4 O2 Fe5 75.89(12) . 2_656 . no
O1 Fe4 O2 Fe3 177.96(11) . 2_656 2_656 no
O1 Fe4 O2 Fe4 -82.13(11) . 2_656 2_656 no
O2 Fe4 O2 Fe5 158.03(12) . 2_656 . no
O2 Fe4 O2 Fe3 -99.91(11) . 2_656 2_656 no
O2 Fe4 O2 Fe4 0.00(10) . 2_656 2_656 no
O81 Fe4 O2 Fe5 -1.84(10) . 2_656 . no
O81 Fe4 O2 Fe3 100.23(12) . 2_656 2_656 no
O81 Fe4 O2 Fe4 -159.87(12) . 2_656 2_656 no
O121 Fe4 O2 Fe5 -101.01(12) 2_656 2_656 . no
O2 Fe4 O121 Fe3 79.76(12) . 2_656 2_656 no
O2 Fe4 O121 C122 -69.7(3) . 2_656 2_656 no
O81 Fe4 O121 Fe3 -78.46(12) . 2_656 2_656 no
O81 Fe4 O121 C122 132.1(3) . 2_656 2_656 no
O111 Fe4 O121 Fe3 -177.83(12) . 2_656 2_656 no
O111 Fe4 O121 C122 32.8(3) . 2_656 2_656 no
O81 Fe5 O57 C51 166.2(3) . . . no
O91 Fe5 O57 C51 -116.4(4) . . . no
N59 Fe5 O57 C51 -22.3(4) . . . no
O131 Fe5 O57 C51 76.6(4) 2_656 . . no
O57 Fe5 O81 Fe1 88.55(13) . . . no
O57 Fe5 O81 Fe4 -174.22(12) . . . no
O57 Fe5 O81 C82 -44.8(3) . . . no
O91 Fe5 O81 Fe1 -1.92(11) . . . no
O91 Fe5 O81 Fe4 95.31(12) . . . no
O91 Fe5 O81 C82 -135.3(3) . . . no
O2 Fe5 O81 Fe1 -98.98(12) 2_656 . . no
O2 Fe5 O81 Fe4 -1.76(10) 2_656 . . no
O2 Fe5 O81 C82 127.7(3) 2_656 . . no
O131 Fe5 O81 Fe1 -178.45(12) 2_656 . . no
O131 Fe5 O81 Fe4 -81.22(11) 2_656 . . no
O131 Fe5 O81 C82 48.2(3) 2_656 . . no
O57 Fe5 O91 Fe1 -99.89(14) . . . no
O57 Fe5 O91 C92 50.4(3) . . . no
O81 Fe5 O91 Fe1 2.11(12) . . . no
O81 Fe5 O91 C92 152.4(3) . . . no
N59 Fe5 O91 Fe1 171.99(15) . . . no
N59 Fe5 O91 C92 -37.7(3) . . . no
O2 Fe5 O91 Fe1 81.39(13) 2_656 . . no
O2 Fe5 O91 C92 -128.3(3) 2_656 . . no
O57 Fe5 N59 C58 11.9(4) . . . no
O91 Fe5 N59 C58 104.9(4) . . . no
O2 Fe5 N59 C58 -160.3(4) 2_656 . . no
O131 Fe5 N59 C58 -81.0(4) 2_656 . . no
O81 Fe5 O2 Fe4 1.84(10) . 2_656 . no
O81 Fe5 O2 Fe3 -99.19(11) . 2_656 2_656 no
O81 Fe5 O2 Fe4 133.9(3) . 2_656 2_656 no
O91 Fe5 O2 Fe4 -74.23(12) . 2_656 . no
O91 Fe5 O2 Fe3 -175.26(10) . 2_656 2_656 no
O91 Fe5 O2 Fe4 57.8(3) . 2_656 2_656 no
N59 Fe5 O2 Fe4 -168.40(13) . 2_656 . no
N59 Fe5 O2 Fe3 90.58(12) . 2_656 2_656 no
N59 Fe5 O2 Fe4 -36.4(3) . 2_656 2_656 no
O131 Fe5 O2 Fe4 92.44(12) 2_656 2_656 . no
O57 Fe5 O131 Fe3 -167.82(13) . 2_656 2_656 no
O57 Fe5 O131 C132 8.7(3) . 2_656 2_656 no
O81 Fe5 O131 Fe3 89.82(12) . 2_656 2_656 no
O81 Fe5 O131 C132 -93.6(3) . 2_656 2_656 no
N59 Fe5 O131 Fe3 -79.45(15) . 2_656 2_656 no
N59 Fe5 O131 C132 97.1(3) . 2_656 2_656 no
Fe1 O17 C11 C16 157.0(3) . . . no
Fe1 O17 C11 C12 -22.3(6) . . . no
C21 O20 C18 C12 -174.6(5) . . . no
C21 O20 C18 N19 4.7(7) . . . no
Fe2 O37 C31 C32 -15.4(7) . . . no
Fe2 O37 C31 C36 163.0(3) . . . no
C41 O40 C38 N39 0.5(8) . . . no
C41 O40 C38 C32 -179.5(5) . . . no
Fe5 O57 C51 C56 -160.6(3) . . . no
Fe5 O57 C51 C52 20.8(6) . . . no
C61 O60 C58 N59 2.6(6) . . . no
C61 O60 C58 C52 -179.7(4) . . . no
Fe2 O101 C102 H10C 86.00 . . . no
Fe3 O101 C102 H10A -180.00 . . . no
Fe3 O101 C102 H10B 61.00 . . . no
Fe3 O101 C102 H10C -60.00 . . . no
Fe2 O101 C102 H10A -34.00 . . . no
Fe2 O101 C102 H10B -154.00 . . . no
Fe4 O111 C112 H11B -139.00 . . . no
Fe4 O111 C112 H11C 101.00 . . . no
Fe2 O111 C112 H11C -28.00 . . . no
Fe2 O111 C112 H11A -148.00 . . . no
Fe2 O111 C112 H11B 92.00 . . . no
Fe4 O111 C112 H11A -19.00 . . . no
Fe3 O121 C122 H12A 153.00 . . . no
Fe4 O121 C122 H12C 130.00 2_656 . . no
Fe3 O121 C122 H12C -87.00 . . . no
Fe4 O121 C122 H12A 9.00 2_656 . . no
Fe3 O121 C122 H12B 33.00 . . . no
Fe4 O121 C122 H12B -110.00 2_656 . . no
Fe3 O131 C132 H13B -127.00 . . . no
Fe3 O131 C132 H13C 113.00 . . . no
Fe3 O131 C132 H13A -7.00 . . . no
Fe5 O131 C132 H13C -71.00 2_656 . . no
Fe5 O131 C132 H13A 169.00 2_656 . . no
Fe5 O131 C132 H13B 49.00 2_656 . . no
Fe1 N19 C18 C12 3.8(6) . . . no
Fe1 N19 C18 O20 -175.6(3) . . . no
Fe2 N39 C38 C32 6.9(8) . . . no
Fe2 N39 C38 O40 -173.1(4) . . . no
Fe5 N59 C58 C52 0.5(6) . . . no
Fe5 N59 C58 O60 178.0(3) . . . no
O17 C11 C12 C18 3.3(7) . . . no
C16 C11 C12 C13 -1.0(6) . . . no
O17 C11 C12 C13 178.3(4) . . . no
C16 C11 C12 C18 -176.1(4) . . . no
C12 C11 C16 C15 2.7(7) . . . no
O17 C11 C16 C15 -176.8(4) . . . no
C13 C12 C18 O20 9.6(6) . . . no
C13 C12 C18 N19 -169.8(4) . . . no
C11 C12 C13 C14 -0.8(7) . . . no
C18 C12 C13 C14 174.4(5) . . . no
C11 C12 C18 N19 5.3(7) . . . no
C11 C12 C18 O20 -175.3(4) . . . no
C12 C13 C14 C15 1.1(8) . . . no
C13 C14 C15 C16 0.5(8) . . . no
C14 C15 C16 C11 -2.4(7) . . . no
O37 C31 C32 C33 179.0(5) . . . no
C36 C31 C32 C33 0.6(7) . . . no
O37 C31 C36 C35 -179.5(5) . . . no
C32 C31 C36 C35 -1.1(8) . . . no
C36 C31 C32 C38 -178.6(5) . . . no
O37 C31 C32 C38 -0.2(8) . . . no
C31 C32 C38 N39 3.5(8) . . . no
C33 C32 C38 O40 4.3(7) . . . no
C38 C32 C33 C34 179.4(5) . . . no
C31 C32 C38 O40 -176.5(5) . . . no
C31 C32 C33 C34 0.2(8) . . . no
C33 C32 C38 N39 -175.6(5) . . . no
C32 C33 C34 C35 -0.6(8) . . . no
C33 C34 C35 C36 0.2(9) . . . no
C34 C35 C36 C31 0.7(8) . . . no
C56 C51 C52 C58 -179.1(4) . . . no
O57 C51 C56 C55 179.1(4) . . . no
C56 C51 C52 C53 1.1(6) . . . no
O57 C51 C52 C53 179.8(4) . . . no
C52 C51 C56 C55 -2.2(7) . . . no
O57 C51 C52 C58 -0.5(7) . . . no
C58 C52 C53 C54 -179.1(5) . . . no
C53 C52 C58 O60 -7.7(6) . . . no
C51 C52 C58 N59 -9.8(7) . . . no
C51 C52 C53 C54 0.7(7) . . . no
C51 C52 C58 O60 172.5(4) . . . no
C53 C52 C58 N59 170.0(4) . . . no
C52 C53 C54 C55 -1.6(8) . . . no
C53 C54 C55 C56 0.5(8) . . . no
C54 C55 C56 C51 1.4(8) . . . no
