#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:09:53 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129640.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_4129640
loop_
_publ_author_name
'Hernández Sánchez, Raúl'
'Betley, Theodore A.'
_publ_section_title
;
 Meta-Atom Behavior in Clusters Revealing Large Spin Ground States.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13949
_journal_page_last               13956
_journal_paper_doi               10.1021/jacs.5b08962
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C72 H92 Fe6 N15'
_chemical_formula_weight         1502.71
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0295(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0976(11)
_cell_length_b                   16.3769(7)
_cell_length_c                   17.8356(7)
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.413
_cell_measurement_theta_min      4.533
_cell_volume                     6643.5(5)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-cricle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.40651
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            82948
_diffrn_reflns_theta_full        14.72
_diffrn_reflns_theta_max         14.72
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.9027
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0387
_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)+(0.0662P)²+1.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                5648
_reflns_number_total             6809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b08962_si_002.cif
_cod_data_source_block           s630kev
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35728(13) 0.8825(2) 0.28763(16) 0.0255(7) Uani 1 1 d . . .
H1A H 0.3944 0.9083 0.2813 0.038 Uiso 1 1 calc R . .
H1B H 0.3651 0.8393 0.3261 0.038 Uiso 1 1 calc R . .
H1C H 0.3313 0.9236 0.3041 0.038 Uiso 1 1 calc R . .
C1A C 0.41066(13) 0.97455(17) 0.06303(16) 0.0190(6) Uani 1 1 d . . .
H1AA H 0.3742 1.0026 0.0590 0.023 Uiso 1 1 calc R . .
C2 C 0.32741(12) 0.84533(18) 0.21105(15) 0.0178(6) Uani 1 1 d . . .
C2A C 0.46166(13) 1.01568(18) 0.09389(16) 0.0210(6) Uani 1 1 d . . .
H2A H 0.4598 1.0700 0.1120 0.025 Uiso 1 1 calc R . .
C3 C 0.30134(12) 0.91739(17) 0.16261(15) 0.0182(6) Uani 1 1 d . . .
H3A H 0.2687 0.9400 0.1856 0.022 Uiso 1 1 calc R . .
H3B H 0.3319 0.9603 0.1659 0.022 Uiso 1 1 calc R . .
C3A C 0.51518(12) 0.97706(18) 0.09808(16) 0.0198(6) Uani 1 1 d . . .
H3AA H 0.5507 1.0041 0.1189 0.024 Uiso 1 1 calc R . .
C4 C 0.27974(12) 0.78777(18) 0.22852(15) 0.0175(6) Uani 1 1 d . . .
H4A H 0.2990 0.7388 0.2543 0.021 Uiso 1 1 calc R . .
H4B H 0.2583 0.8153 0.2649 0.021 Uiso 1 1 calc R . .
C4A C 0.51575(12) 0.89815(17) 0.07133(15) 0.0176(6) Uani 1 1 d . . .
H4AA H 0.5519 0.8702 0.0724 0.021 Uiso 1 1 calc R . .
C5 C 0.37730(12) 0.79902(18) 0.18300(15) 0.0173(6) Uani 1 1 d . . .
H5A H 0.4059 0.8396 0.1705 0.021 Uiso 1 1 calc R . .
H5B H 0.3978 0.7654 0.2256 0.021 Uiso 1 1 calc R . .
C5A C 0.46283(12) 0.86007(17) 0.04278(15) 0.0156(5) Uani 1 1 d . . .
H5AA H 0.4638 0.8053 0.0254 0.019 Uiso 1 1 calc R . .
C31 C 0.26708(11) 0.97641(17) 0.04054(16) 0.0156(6) Uani 1 1 d . . .
C32 C 0.25349(13) 1.04994(18) 0.07300(18) 0.0229(6) Uani 1 1 d . . .
H32 H 0.2509 1.0515 0.1256 0.027 Uiso 1 1 calc R . .
C33 C 0.24361(15) 1.12101(19) 0.0300(2) 0.0318(8) Uani 1 1 d . . .
H33 H 0.2348 1.1704 0.0535 0.038 Uiso 1 1 calc R . .
C34 C 0.24648(15) 1.12034(19) -0.0463(2) 0.0316(8) Uani 1 1 d . . .
H34 H 0.2398 1.1690 -0.0756 0.038 Uiso 1 1 calc R . .
C35 C 0.25936(13) 1.04726(18) -0.08053(18) 0.0235(6) Uani 1 1 d . . .
H35 H 0.2603 1.0466 -0.1335 0.028 Uiso 1 1 calc R . .
C36 C 0.27079(11) 0.97539(17) -0.03868(16) 0.0166(6) Uani 1 1 d . . .
C41 C 0.18928(11) 0.71922(16) 0.18624(15) 0.0139(5) Uani 1 1 d . . .
C42 C 0.18996(13) 0.68182(17) 0.25699(16) 0.0174(6) Uani 1 1 d . . .
H42 H 0.2247 0.6835 0.2944 0.021 Uiso 1 1 calc R . .
C43 C 0.13998(13) 0.64201(17) 0.27314(16) 0.0195(6) Uani 1 1 d . . .
H43 H 0.1413 0.6160 0.3210 0.023 Uiso 1 1 calc R . .
C44 C 0.41126(12) 0.85978(17) -0.22011(16) 0.0178(6) Uani 1 1 d . . .
H44 H 0.4451 0.8869 -0.2315 0.021 Uiso 1 1 calc R . .
C45 C 0.41317(12) 0.82157(16) -0.14965(16) 0.0160(6) Uani 1 1 d . . .
H45 H 0.4486 0.8221 -0.1134 0.019 Uiso 1 1 calc R . .
C46 C 0.36359(12) 0.78269(16) -0.13227(14) 0.0129(5) Uani 1 1 d . . .
C51 C 0.40576(12) 0.69221(16) 0.10614(15) 0.0142(5) Uani 1 1 d . . .
C52 C 0.46461(12) 0.69768(17) 0.14325(16) 0.0175(6) Uani 1 1 d . . .
H52 H 0.4760 0.7408 0.1783 0.021 Uiso 1 1 calc R . .
C53 C 0.50633(12) 0.64114(18) 0.12945(16) 0.0205(6) Uani 1 1 d . . .
H53 H 0.5458 0.6461 0.1552 0.025 Uiso 1 1 calc R . .
C54 C 0.49092(12) 0.57755(19) 0.07848(17) 0.0217(6) Uani 1 1 d . . .
H54 H 0.5197 0.5396 0.0685 0.026 Uiso 1 1 calc R . .
C55 C 0.43260(12) 0.56996(17) 0.04197(16) 0.0178(6) Uani 1 1 d . . .
H55 H 0.4217 0.5261 0.0076 0.021 Uiso 1 1 calc R . .
C56 C 0.10990(11) 0.87396(16) -0.05531(14) 0.0133(5) Uani 1 1 d . . .
N1A N 0.41017(10) 0.89667(14) 0.03842(13) 0.0167(5) Uani 1 1 d . . .
N3 N 0.27872(9) 0.90162(14) 0.08120(12) 0.0136(5) Uani 1 1 d . . .
N4 N 0.23663(9) 0.76083(14) 0.16268(12) 0.0139(5) Uani 1 1 d . . .
N5 N 0.36053(10) 0.74561(14) 0.11663(12) 0.0141(5) Uani 1 1 d . . .
N33 N 0.28466(9) 0.90192(13) -0.06930(12) 0.0139(5) Uani 1 1 d . . .
H33A H 0.3045 0.9064 -0.1102 0.017 Uiso 1 1 calc R . .
N44 N 0.35986(9) 0.74394(13) -0.06366(12) 0.0123(4) Uani 1 1 d . . .
H44A H 0.3940 0.7165 -0.0422 0.015 Uiso 1 1 calc R . .
N55 N 0.16929(9) 0.88248(14) -0.02360(12) 0.0129(5) Uani 1 1 d . . .
H55A H 0.1814 0.9367 -0.0220 0.015 Uiso 1 1 calc R . .
Fe1 Fe 0.211533(16) 0.81841(2) 0.06362(2) 0.01047(12) Uani 1 1 d . . .
Fe2 Fe 0.276954(16) 0.69323(2) 0.07821(2) 0.01136(12) Uani 1 1 d . . .
Fe3 Fe 0.322683(16) 0.81881(2) 0.01686(2) 0.01107(12) Uani 1 1 d . . .
N1S N 0.5095(5) 0.3848(3) 0.2503(12) 0.025(2) Uani 0.50 1 d PU A -1
C10S C 0.4944(3) 0.3594(4) 0.1656(4) 0.0296(14) Uani 0.50 1 d PU A -1
H10A H 0.4836 0.4092 0.1350 0.036 Uiso 0.50 1 calc PR A -1
H10B H 0.5305 0.3372 0.1505 0.036 Uiso 0.50 1 calc PR A -1
C11S C 0.4460(4) 0.2977(5) 0.1443(5) 0.0315(19) Uani 0.50 1 d P A -1
H11A H 0.4113 0.3134 0.1667 0.038 Uiso 0.50 1 calc PR A -1
H11B H 0.4594 0.2432 0.1643 0.038 Uiso 0.50 1 calc PR A -1
C12S C 0.4294(4) 0.2945(6) 0.0566(4) 0.041(2) Uani 0.50 1 d P A -1
H12A H 0.4146 0.3487 0.0376 0.049 Uiso 0.50 1 calc PR A -1
H12B H 0.4651 0.2824 0.0349 0.049 Uiso 0.50 1 calc PR A -1
C13S C 0.3830(4) 0.2305(5) 0.0294(5) 0.0416(19) Uani 0.50 1 d P A -1
H13A H 0.3722 0.2332 -0.0261 0.062 Uiso 0.50 1 calc PR A -1
H13B H 0.3482 0.2408 0.0525 0.062 Uiso 0.50 1 calc PR A -1
H13C H 0.3987 0.1762 0.0444 0.062 Uiso 0.50 1 calc PR A -1
C20S C 0.4548(3) 0.4114(4) 0.2799(4) 0.0215(12) Uani 0.50 1 d PU A -1
H20A H 0.4668 0.4312 0.3327 0.026 Uiso 0.50 1 calc PR A -1
H20B H 0.4295 0.3629 0.2817 0.026 Uiso 0.50 1 calc PR A -1
C21S C 0.4181(3) 0.4777(5) 0.2341(5) 0.0338(12) Uani 0.50 1 d PU A -1
H21A H 0.4031 0.4583 0.1817 0.041 Uiso 0.50 1 calc PR A -1
H21B H 0.4421 0.5272 0.2311 0.041 Uiso 0.50 1 calc PR A -1
C22S C 0.3374(7) 0.5745(14) 0.2344(8) 0.043(2) Uani 0.50 1 d PU A -1
H22A H 0.3153 0.5567 0.1852 0.064 Uiso 0.50 1 calc PR A -1
H22B H 0.3720 0.6057 0.2262 0.064 Uiso 0.50 1 calc PR A -1
H22C H 0.3123 0.6091 0.2602 0.064 Uiso 0.50 1 calc PR A -1
C23S C 0.3570(11) 0.5002(9) 0.2835(14) 0.044(3) Uani 0.50 1 d PU A -1
H23A H 0.3270 0.4564 0.2780 0.053 Uiso 0.50 1 calc PR A -1
H23B H 0.3700 0.5139 0.3379 0.053 Uiso 0.50 1 calc PR A -1
C10A C 0.5355(3) 0.3118(3) 0.2973(4) 0.0250(14) Uani 0.50 1 d PU A -1
H10C H 0.5709 0.2932 0.2780 0.030 Uiso 0.50 1 calc PR A -1
H10D H 0.5066 0.2666 0.2899 0.030 Uiso 0.50 1 calc PR A -1
C11A C 0.5523(3) 0.3293(5) 0.3828(5) 0.0280(17) Uani 0.50 1 d P A -1
H11C H 0.5163 0.3342 0.4054 0.034 Uiso 0.50 1 calc PR A -1
H11D H 0.5739 0.3817 0.3906 0.034 Uiso 0.50 1 calc PR A -1
C12A C 0.5910(3) 0.2604(4) 0.4227(4) 0.0265(14) Uani 0.50 1 d P A -1
H12C H 0.5702 0.2077 0.4122 0.032 Uiso 0.50 1 calc PR A -1
H12D H 0.6278 0.2574 0.4014 0.032 Uiso 0.50 1 calc PR A -1
C13A C 0.6061(3) 0.2729(4) 0.5076(4) 0.0317(15) Uani 0.50 1 d P A -1
H13D H 0.6253 0.3261 0.5183 0.048 Uiso 0.50 1 calc PR A -1
H13E H 0.6328 0.2296 0.5302 0.048 Uiso 0.50 1 calc PR A -1
H13F H 0.5701 0.2713 0.5295 0.048 Uiso 0.50 1 calc PR A -1
C20A C 0.5541(3) 0.4548(5) 0.2565(5) 0.0286(15) Uani 0.50 1 d PU A -1
H20C H 0.5389 0.4978 0.2192 0.034 Uiso 0.50 1 calc PR A -1
H20D H 0.5586 0.4791 0.3080 0.034 Uiso 0.50 1 calc PR A -1
C21A C 0.6138(3) 0.4269(4) 0.2421(4) 0.0338(12) Uani 0.50 1 d PU A -1
H21C H 0.6300 0.3736 0.2428 0.041 Uiso 0.50 1 calc PR A -1
C22A C 0.6366(10) 0.4971(9) 0.2285(15) 0.044(3) Uani 0.50 1 d PU A -1
H22D H 0.6332 0.5063 0.1753 0.053 Uiso 0.50 1 calc PR A -1
C23A C 0.6636(7) 0.5602(14) 0.2689(9) 0.043(2) Uani 0.50 1 d PU A -1
H23C H 0.7018 0.5701 0.2537 0.064 Uiso 0.50 1 calc PR A -1
H23D H 0.6695 0.5472 0.3233 0.064 Uiso 0.50 1 calc PR A -1
H23E H 0.6392 0.6093 0.2590 0.064 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Fe Fe 0.1990 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0010 '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
N1A C1A C2A 123.2(3) . .
C4 C2 C3 111.5(2) . .
C4 C2 C5 111.8(2) . .
C3 C2 C5 116.3(2) . .
C4 C2 C1 106.9(2) . .
C3 C2 C1 105.5(2) . .
C5 C2 C1 103.8(2) . .
C3A C2A C1A 119.4(3) . .
N3 C3 C2 117.3(2) . .
C4A C3A C2A 118.3(3) . .
N4 C4 C2 115.9(2) . .
C3A C4A C5A 119.2(3) . .
N5 C5 C2 116.7(2) . .
N1A C5A C4A 123.4(3) . .
C32 C31 N3 124.5(2) . .
C32 C31 C36 118.5(3) . .
N3 C31 C36 117.0(2) . .
C33 C32 C31 121.3(3) . .
C34 C33 C32 120.6(3) . .
C33 C34 C35 119.3(3) . .
C36 C35 C34 121.6(3) . .
N33 C36 C35 124.0(3) . .
N33 C36 C31 117.3(2) . .
C35 C36 C31 118.7(3) . .
C42 C41 N4 126.2(2) . .
C42 C41 C46 118.4(2) . 7_565
N4 C41 C46 115.4(2) . 7_565
C43 C42 C41 120.6(3) . .
C44 C43 C42 120.6(3) 7_565 .
C43 C44 C45 119.7(3) 7_565 .
C46 C45 C44 120.5(3) . .
C45 C46 N44 125.6(2) . .
C45 C46 C41 120.2(2) . 7_565
N44 C46 C41 114.1(2) . 7_565
N5 C51 C52 125.4(3) . .
N5 C51 C56 116.7(2) . 7_565
C52 C51 C56 117.8(2) . 7_565
C53 C52 C51 121.2(3) . .
C54 C53 C52 120.6(3) . .
C53 C54 C55 119.3(3) . .
C56 C55 C54 120.8(3) 7_565 .
C55 C56 N55 122.4(2) 7_565 .
C55 C56 C51 120.2(2) 7_565 7_565
N55 C56 C51 117.3(2) . 7_565
C5A N1A C1A 116.5(2) . .
C5A N1A Fe3 120.51(18) . .
C1A N1A Fe3 121.45(18) . .
C31 N3 C3 110.7(2) . .
C31 N3 Fe1 115.04(16) . .
C3 N3 Fe1 113.30(17) . .
C31 N3 Fe3 109.65(16) . .
C3 N3 Fe3 121.15(17) . .
Fe1 N3 Fe3 85.07(8) . .
C41 N4 C4 111.0(2) . .
C41 N4 Fe1 111.73(17) . .
C4 N4 Fe1 128.11(18) . .
C41 N4 Fe2 113.73(17) . .
C4 N4 Fe2 112.91(16) . .
Fe1 N4 Fe2 74.00(7) . .
C51 N5 C5 112.4(2) . .
C51 N5 Fe2 111.33(17) . .
C5 N5 Fe2 126.91(17) . .
C51 N5 Fe3 115.70(16) . .
C5 N5 Fe3 109.86(17) . .
Fe2 N5 Fe3 75.34(7) . .
C36 N33 Fe2 118.41(17) . 7_565
C36 N33 Fe3 111.53(17) . .
Fe2 N33 Fe3 76.61(8) 7_565 .
C46 N44 Fe1 114.98(17) . 7_565
C46 N44 Fe3 114.50(16) . .
Fe1 N44 Fe3 82.13(8) 7_565 .
C56 N55 Fe1 125.33(17) . .
C56 N55 Fe2 111.71(17) . 7_565
Fe1 N55 Fe2 78.62(8) . 7_565
N44 Fe1 N55 88.67(9) 7_565 .
N44 Fe1 N4 82.35(9) 7_565 .
N55 Fe1 N4 165.82(9) . .
N44 Fe1 N3 166.37(9) 7_565 .
N55 Fe1 N3 91.39(9) . .
N4 Fe1 N3 94.77(9) . .
N44 Fe1 Fe2 93.77(7) 7_565 .
N55 Fe1 Fe2 135.31(6) . .
N4 Fe1 Fe2 56.71(6) . .
N3 Fe1 Fe2 95.75(6) . .
N44 Fe1 Fe2 101.13(6) 7_565 7_565
N55 Fe1 Fe2 52.80(6) . 7_565
N4 Fe1 Fe2 139.81(7) . 7_565
N3 Fe1 Fe2 89.69(6) . 7_565
Fe2 Fe1 Fe2 83.117(17) . 7_565
N44 Fe1 Fe3 52.70(6) 7_565 7_565
N55 Fe1 Fe3 88.00(6) . 7_565
N4 Fe1 Fe3 95.16(7) . 7_565
N3 Fe1 Fe3 140.93(6) . 7_565
Fe2 Fe1 Fe3 59.791(14) . 7_565
Fe2 Fe1 Fe3 59.524(14) 7_565 7_565
N44 Fe1 Fe3 144.59(7) 7_565 .
N55 Fe1 Fe3 96.60(6) . .
N4 Fe1 Fe3 97.07(6) . .
N3 Fe1 Fe3 48.88(6) . .
Fe2 Fe1 Fe3 58.493(14) . .
Fe2 Fe1 Fe3 57.432(13) 7_565 .
Fe3 Fe1 Fe3 92.386(15) 7_565 .
N33 Fe2 N55 88.54(9) 7_565 7_565
N33 Fe2 N5 153.51(9) 7_565 .
N55 Fe2 N5 79.08(8) 7_565 .
N33 Fe2 N4 93.62(8) 7_565 .
N55 Fe2 N4 164.65(8) 7_565 .
N5 Fe2 N4 92.60(8) . .
N33 Fe2 Fe1 102.05(6) 7_565 .
N55 Fe2 Fe1 144.77(6) 7_565 .
N5 Fe2 Fe1 101.51(6) . .
N4 Fe2 Fe1 49.29(6) . .
N33 Fe2 Fe1 93.15(6) 7_565 7_565
N55 Fe2 Fe1 48.58(6) 7_565 7_565
N5 Fe2 Fe1 95.91(6) . 7_565
N4 Fe2 Fe1 146.16(6) . 7_565
Fe1 Fe2 Fe1 96.882(17) . 7_565
N33 Fe2 Fe3 52.16(6) 7_565 7_565
N55 Fe2 Fe3 100.28(6) 7_565 7_565
N5 Fe2 Fe3 152.95(6) . 7_565
N4 Fe2 Fe3 92.99(6) . 7_565
Fe1 Fe2 Fe3 63.448(15) . 7_565
Fe1 Fe2 Fe3 65.856(15) 7_565 7_565
N33 Fe2 Fe3 149.77(6) 7_565 .
N55 Fe2 Fe3 87.50(6) 7_565 .
N5 Fe2 Fe3 53.75(6) . .
N4 Fe2 Fe3 98.02(6) . .
Fe1 Fe2 Fe3 66.472(15) . .
Fe1 Fe2 Fe3 62.376(14) 7_565 .
Fe3 Fe2 Fe3 99.242(16) 7_565 .
N33 Fe3 N3 78.89(9) . .
N33 Fe3 N44 92.55(8) . .
N3 Fe3 N44 171.27(8) . .
N33 Fe3 N5 172.48(8) . .
N3 Fe3 N5 94.04(8) . .
N44 Fe3 N5 94.59(8) . .
N33 Fe3 N1A 90.35(8) . .
N3 Fe3 N1A 92.46(8) . .
N44 Fe3 N1A 89.25(8) . .
N5 Fe3 N1A 87.38(8) . .
N33 Fe3 Fe2 51.22(6) . 7_565
N3 Fe3 Fe2 87.10(6) . 7_565
N44 Fe3 Fe2 86.19(6) . 7_565
N5 Fe3 Fe2 131.65(6) . 7_565
N1A Fe3 Fe2 140.93(6) . 7_565
N33 Fe3 Fe2 130.92(6) . .
N3 Fe3 Fe2 90.57(6) . .
N44 Fe3 Fe2 93.84(6) . .
N5 Fe3 Fe2 50.91(6) . .
N1A Fe3 Fe2 138.29(6) . .
Fe2 Fe3 Fe2 80.758(16) 7_565 .
N33 Fe3 Fe1 95.88(6) . 7_565
N3 Fe3 Fe1 133.38(6) . 7_565
N44 Fe3 Fe1 45.17(6) . 7_565
N5 Fe3 Fe1 90.84(6) . 7_565
N1A Fe3 Fe1 134.10(6) . 7_565
Fe2 Fe3 Fe1 56.760(13) 7_565 7_565
Fe2 Fe3 Fe1 58.101(14) . 7_565
N33 Fe3 Fe1 86.15(6) . .
N3 Fe3 Fe1 46.05(6) . .
N44 Fe3 Fe1 132.44(6) . .
N5 Fe3 Fe1 90.77(6) . .
N1A Fe3 Fe1 138.25(6) . .
Fe2 Fe3 Fe1 56.709(13) 7_565 .
Fe2 Fe3 Fe1 55.035(13) . .
Fe1 Fe3 Fe1 87.612(15) 7_565 .
C20S N1S C10A 107.9(11) . .
C20S N1S C20A 110.6(7) . .
C10A N1S C20A 110.6(10) . .
C20S N1S C10S 111.0(10) . .
C10A N1S C10S 109.0(7) . .
C20A N1S C10S 107.8(10) . .
C11S C10S N1S 117.2(6) . .
C10S C11S C12S 108.7(8) . .
C13S C12S C11S 112.5(8) . .
N1S C20S C21S 116.0(8) . .
C20S C21S C23S 106.9(8) . .
C22S C23S C21S 93.6(14) . .
N1S C10A C11A 114.1(9) . .
C10A C11A C12A 110.5(7) . .
C13A C12A C11A 112.3(7) . .
C21A C20A N1S 112.5(6) . .
C22A C21A C20A 100.0(12) . .
C21A C22A C23A 138(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.544(4) .
C1A N1A 1.348(4) .
C1A C2A 1.385(4) .
C2 C4 1.522(4) .
C2 C3 1.523(4) .
C2 C5 1.534(4) .
C2A C3A 1.379(4) .
C3 N3 1.478(3) .
C3A C4A 1.378(4) .
C4 N4 1.469(3) .
C4A C5A 1.388(4) .
C5 N5 1.469(3) .
C5A N1A 1.346(4) .
C31 C32 1.396(4) .
C31 N3 1.425(4) .
C31 C36 1.430(4) .
C32 C33 1.391(4) .
C33 C34 1.374(5) .
C34 C35 1.398(4) .
C35 C36 1.394(4) .
C36 N33 1.382(3) .
C41 C42 1.400(4) .
C41 N4 1.413(3) .
C41 C46 1.417(4) 7_565
C42 C43 1.399(4) .
C43 C44 1.381(4) 7_565
C44 C43 1.381(4) 7_565
C44 C45 1.398(4) .
C45 C46 1.392(4) .
C46 N44 1.394(3) .
C46 C41 1.417(4) 7_565
C51 N5 1.400(3) .
C51 C52 1.407(4) .
C51 C56 1.419(4) 7_565
C52 C53 1.389(4) .
C53 C54 1.387(4) .
C54 C55 1.396(4) .
C55 C56 1.395(4) 7_565
C56 C55 1.395(4) 7_565
C56 N55 1.397(3) .
C56 C51 1.419(4) 7_565
N1A Fe3 2.363(2) .
N3 Fe1 2.048(2) .
N3 Fe3 2.143(2) .
N4 Fe1 1.998(2) .
N4 Fe2 2.203(2) .
N5 Fe2 2.114(2) .
N5 Fe3 2.197(2) .
N33 Fe2 2.097(2) 7_565
N33 Fe3 2.125(2) .
N44 Fe1 1.940(2) 7_565
N44 Fe3 2.175(2) .
N55 Fe1 1.986(2) .
N55 Fe2 2.109(2) 7_565
Fe1 N44 1.940(2) 7_565
Fe1 Fe2 2.5332(5) .
Fe1 Fe2 2.5961(5) 7_565
Fe1 Fe3 2.7093(5) 7_565
Fe1 Fe3 2.8341(5) .
Fe2 N33 2.097(2) 7_565
Fe2 N55 2.109(2) 7_565
Fe2 Fe1 2.5961(5) 7_565
Fe2 Fe3 2.6174(5) 7_565
Fe2 Fe3 2.6354(5) .
Fe3 Fe2 2.6174(5) 7_565
Fe3 Fe1 2.7093(5) 7_565
N1S C20S 1.514(12) .
N1S C10A 1.523(13) .
N1S C20A 1.533(11) .
N1S C10S 1.55(2) .
C10S C11S 1.506(11) .
C11S C12S 1.545(12) .
C12S C13S 1.517(14) .
C20S C21S 1.524(9) .
C21S C23S 1.83(2) .
C22S C23S 1.52(3) .
C10A C11A 1.534(11) .
C11A C12A 1.535(10) .
C12A C13A 1.508(11) .
C20A C21A 1.518(9) .
C21A C22A 1.303(16) .
C22A C23A 1.35(3) .
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_4
N1A C1A C2A C3A 2.0(4) . .
C4 C2 C3 N3 -74.5(3) . .
C5 C2 C3 N3 55.3(3) . .
C1 C2 C3 N3 169.7(2) . .
C1A C2A C3A C4A -0.2(4) . .
C3 C2 C4 N4 51.0(3) . .
C5 C2 C4 N4 -81.2(3) . .
C1 C2 C4 N4 165.9(2) . .
C2A C3A C4A C5A -1.3(4) . .
C4 C2 C5 N5 55.5(3) . .
C3 C2 C5 N5 -74.2(3) . .
C1 C2 C5 N5 170.4(2) . .
C3A C4A C5A N1A 1.2(4) . .
N3 C31 C32 C33 178.9(3) . .
C36 C31 C32 C33 0.1(4) . .
C31 C32 C33 C34 0.6(5) . .
C32 C33 C34 C35 0.1(5) . .
C33 C34 C35 C36 -1.6(5) . .
C34 C35 C36 N33 -178.9(3) . .
C34 C35 C36 C31 2.2(4) . .
C32 C31 C36 N33 179.6(2) . .
N3 C31 C36 N33 0.7(3) . .
C32 C31 C36 C35 -1.5(4) . .
N3 C31 C36 C35 179.6(2) . .
N4 C41 C42 C43 -179.6(3) . .
C46 C41 C42 C43 1.4(4) 7_565 .
C41 C42 C43 C44 -1.2(4) . 7_565
C43 C44 C45 C46 -0.8(4) 7_565 .
C44 C45 C46 N44 -178.8(2) . .
C44 C45 C46 C41 0.6(4) . 7_565
N5 C51 C52 C53 179.5(3) . .
C56 C51 C52 C53 1.3(4) 7_565 .
C51 C52 C53 C54 0.0(4) . .
C52 C53 C54 C55 -1.1(4) . .
C53 C54 C55 C56 0.9(4) . 7_565
C4A C5A N1A C1A 0.5(4) . .
C4A C5A N1A Fe3 -165.5(2) . .
C2A C1A N1A C5A -2.2(4) . .
C2A C1A N1A Fe3 163.7(2) . .
C32 C31 N3 C3 -26.2(3) . .
C36 C31 N3 C3 152.7(2) . .
C32 C31 N3 Fe1 103.8(3) . .
C36 C31 N3 Fe1 -77.3(2) . .
C32 C31 N3 Fe3 -162.4(2) . .
C36 C31 N3 Fe3 16.5(3) . .
C2 C3 N3 C31 -168.1(2) . .
C2 C3 N3 Fe1 61.0(3) . .
C2 C3 N3 Fe3 -37.7(3) . .
C42 C41 N4 C4 -21.4(4) . .
C46 C41 N4 C4 157.6(2) 7_565 .
C42 C41 N4 Fe1 -171.3(2) . .
C46 C41 N4 Fe1 7.7(3) 7_565 .
C42 C41 N4 Fe2 107.3(3) . .
C46 C41 N4 Fe2 -73.8(3) 7_565 .
C2 C4 N4 C41 -170.2(2) . .
C2 C4 N4 Fe1 -26.5(3) . .
C2 C4 N4 Fe2 60.7(3) . .
C52 C51 N5 C5 -12.4(4) . .
C56 C51 N5 C5 165.8(2) 7_565 .
C52 C51 N5 Fe2 -161.5(2) . .
C56 C51 N5 Fe2 16.7(3) 7_565 .
C52 C51 N5 Fe3 115.0(3) . .
C56 C51 N5 Fe3 -66.8(3) 7_565 .
C2 C5 N5 C51 -166.0(2) . .
C2 C5 N5 Fe2 -22.7(3) . .
C2 C5 N5 Fe3 63.6(3) . .
C35 C36 N33 Fe2 -110.7(3) . 7_565
C31 C36 N33 Fe2 68.1(3) . 7_565
C35 C36 N33 Fe3 163.3(2) . .
C31 C36 N33 Fe3 -17.9(3) . .
C45 C46 N44 Fe1 -170.9(2) . 7_565
C41 C46 N44 Fe1 9.6(3) 7_565 7_565
C45 C46 N44 Fe3 96.4(3) . .
C41 C46 N44 Fe3 -83.0(2) 7_565 .
C55 C56 N55 Fe1 104.2(3) 7_565 .
C51 C56 N55 Fe1 -79.5(3) 7_565 .
C55 C56 N55 Fe2 -164.6(2) 7_565 7_565
C51 C56 N55 Fe2 11.8(3) 7_565 7_565
C56 N55 Fe1 N44 3.6(2) . 7_565
Fe2 N55 Fe1 N44 -105.08(8) 7_565 7_565
C56 N55 Fe1 N4 -47.0(5) . .
Fe2 N55 Fe1 N4 -155.6(3) 7_565 .
C56 N55 Fe1 N3 -162.8(2) . .
Fe2 N55 Fe1 N3 88.56(8) 7_565 .
C56 N55 Fe1 Fe2 97.6(2) . .
Fe2 N55 Fe1 Fe2 -11.06(11) 7_565 .
C56 N55 Fe1 Fe2 108.6(2) . 7_565
C56 N55 Fe1 Fe3 56.3(2) . 7_565
Fe2 N55 Fe1 Fe3 -52.36(5) 7_565 7_565
C56 N55 Fe1 Fe3 148.5(2) . .
Fe2 N55 Fe1 Fe3 39.81(6) 7_565 .
C41 N4 Fe1 N44 -10.00(18) . 7_565
C4 N4 Fe1 N44 -153.5(2) . 7_565
Fe2 N4 Fe1 N44 99.65(8) . 7_565
C41 N4 Fe1 N55 41.2(5) . .
C4 N4 Fe1 N55 -102.3(4) . .
Fe2 N4 Fe1 N55 150.8(3) . .
C41 N4 Fe1 N3 156.59(18) . .
C4 N4 Fe1 N3 13.1(2) . .
Fe2 N4 Fe1 N3 -93.76(8) . .
C41 N4 Fe1 Fe2 -109.65(18) . .
C4 N4 Fe1 Fe2 106.8(2) . .
C41 N4 Fe1 Fe2 -108.22(17) . 7_565
C4 N4 Fe1 Fe2 108.3(2) . 7_565
Fe2 N4 Fe1 Fe2 1.43(12) . 7_565
C41 N4 Fe1 Fe3 -61.24(17) . 7_565
C4 N4 Fe1 Fe3 155.3(2) . 7_565
Fe2 N4 Fe1 Fe3 48.42(5) . 7_565
C41 N4 Fe1 Fe3 -154.29(16) . .
C4 N4 Fe1 Fe3 62.2(2) . .
Fe2 N4 Fe1 Fe3 -44.64(5) . .
C31 N3 Fe1 N44 -78.2(4) . 7_565
C3 N3 Fe1 N44 50.5(5) . 7_565
Fe3 N3 Fe1 N44 172.4(3) . 7_565
C31 N3 Fe1 N55 11.85(18) . .
C3 N3 Fe1 N55 140.56(18) . .
Fe3 N3 Fe1 N55 -97.56(8) . .
C31 N3 Fe1 N4 -155.36(18) . .
C3 N3 Fe1 N4 -26.65(19) . .
Fe3 N3 Fe1 N4 95.23(8) . .
C31 N3 Fe1 Fe2 147.68(17) . .
C3 N3 Fe1 Fe2 -83.61(17) . .
Fe3 N3 Fe1 Fe2 38.27(6) . .
C31 N3 Fe1 Fe2 64.63(17) . 7_565
C3 N3 Fe1 Fe2 -166.66(17) . 7_565
Fe3 N3 Fe1 Fe2 -44.78(6) . 7_565
C31 N3 Fe1 Fe3 100.39(18) . 7_565
C3 N3 Fe1 Fe3 -130.90(15) . 7_565
Fe3 N3 Fe1 Fe3 -9.02(13) . 7_565
C31 N3 Fe1 Fe3 109.41(19) . .
C3 N3 Fe1 Fe3 -121.9(2) . .
C51 N5 Fe2 N33 46.2(3) . 7_565
C5 N5 Fe2 N33 -97.4(3) . 7_565
Fe3 N5 Fe2 N33 158.51(16) . 7_565
C51 N5 Fe2 N55 -17.33(17) . 7_565
C5 N5 Fe2 N55 -161.0(2) . 7_565
Fe3 N5 Fe2 N55 94.95(8) . 7_565
C51 N5 Fe2 N4 149.68(17) . .
C5 N5 Fe2 N4 6.0(2) . .
Fe3 N5 Fe2 N4 -98.04(7) . .
C51 N5 Fe2 Fe1 -161.39(16) . .
C5 N5 Fe2 Fe1 54.9(2) . .
Fe3 N5 Fe2 Fe1 -49.12(5) . .
C51 N5 Fe2 Fe1 -63.11(17) . 7_565
C5 N5 Fe2 Fe1 153.2(2) . 7_565
Fe3 N5 Fe2 Fe1 49.16(5) . 7_565
C51 N5 Fe2 Fe3 -108.57(19) . 7_565
C5 N5 Fe2 Fe3 107.8(2) . 7_565
Fe3 N5 Fe2 Fe3 3.71(17) . 7_565
C51 N5 Fe2 Fe3 -112.28(18) . .
C5 N5 Fe2 Fe3 104.0(2) . .
C41 N4 Fe2 N33 4.34(18) . 7_565
C4 N4 Fe2 N33 132.04(18) . 7_565
Fe1 N4 Fe2 N33 -102.80(8) . 7_565
C41 N4 Fe2 N55 -93.4(4) . 7_565
C4 N4 Fe2 N55 34.4(4) . 7_565
Fe1 N4 Fe2 N55 159.5(3) . 7_565
C41 N4 Fe2 N5 -149.89(18) . .
C4 N4 Fe2 N5 -22.19(19) . .
Fe1 N4 Fe2 N5 102.97(8) . .
C41 N4 Fe2 Fe1 107.14(19) . .
C4 N4 Fe2 Fe1 -125.2(2) . .
C41 N4 Fe2 Fe1 105.47(18) . 7_565
C4 N4 Fe2 Fe1 -126.83(16) . 7_565
Fe1 N4 Fe2 Fe1 -1.67(14) . 7_565
C41 N4 Fe2 Fe3 56.59(17) . 7_565
C4 N4 Fe2 Fe3 -175.71(17) . 7_565
Fe1 N4 Fe2 Fe3 -50.55(5) . 7_565
C41 N4 Fe2 Fe3 156.37(17) . .
C4 N4 Fe2 Fe3 -75.93(17) . .
Fe1 N4 Fe2 Fe3 49.23(6) . .
N44 Fe1 Fe2 N33 6.05(9) 7_565 7_565
N55 Fe1 Fe2 N33 -85.87(11) . 7_565
N4 Fe1 Fe2 N33 84.34(10) . 7_565
N3 Fe1 Fe2 N33 176.29(9) . 7_565
Fe2 Fe1 Fe2 N33 -94.72(6) 7_565 7_565
Fe3 Fe1 Fe2 N33 -36.11(6) 7_565 7_565
Fe3 Fe1 Fe2 N33 -150.53(6) . 7_565
N44 Fe1 Fe2 N55 110.95(12) 7_565 7_565
N55 Fe1 Fe2 N55 19.03(19) . 7_565
N4 Fe1 Fe2 N55 -170.76(13) . 7_565
N3 Fe1 Fe2 N55 -78.81(12) . 7_565
Fe2 Fe1 Fe2 N55 10.17(10) 7_565 7_565
Fe3 Fe1 Fe2 N55 68.79(11) 7_565 7_565
Fe3 Fe1 Fe2 N55 -45.63(11) . 7_565
N44 Fe1 Fe2 N5 -161.73(9) 7_565 .
N55 Fe1 Fe2 N5 106.34(11) . .
N4 Fe1 Fe2 N5 -83.44(10) . .
N3 Fe1 Fe2 N5 8.50(9) . .
Fe2 Fe1 Fe2 N5 97.49(6) 7_565 .
Fe3 Fe1 Fe2 N5 156.10(6) 7_565 .
Fe3 Fe1 Fe2 N5 41.68(6) . .
N44 Fe1 Fe2 N4 -78.29(10) 7_565 .
N55 Fe1 Fe2 N4 -170.22(12) . .
N3 Fe1 Fe2 N4 91.94(10) . .
Fe2 Fe1 Fe2 N4 -179.07(8) 7_565 .
Fe3 Fe1 Fe2 N4 -120.46(8) 7_565 .
Fe3 Fe1 Fe2 N4 125.12(8) . .
N44 Fe1 Fe2 Fe1 100.77(6) 7_565 7_565
N55 Fe1 Fe2 Fe1 8.85(9) . 7_565
N4 Fe1 Fe2 Fe1 179.06(8) . 7_565
N3 Fe1 Fe2 Fe1 -88.99(6) . 7_565
Fe2 Fe1 Fe2 Fe1 0.0 7_565 7_565
Fe3 Fe1 Fe2 Fe1 58.608(13) 7_565 7_565
Fe3 Fe1 Fe2 Fe1 -55.810(13) . 7_565
N44 Fe1 Fe2 Fe3 42.17(6) 7_565 7_565
N55 Fe1 Fe2 Fe3 -49.76(9) . 7_565
N4 Fe1 Fe2 Fe3 120.46(8) . 7_565
N3 Fe1 Fe2 Fe3 -147.60(6) . 7_565
Fe2 Fe1 Fe2 Fe3 -58.611(13) 7_565 7_565
Fe3 Fe1 Fe2 Fe3 -114.418(14) . 7_565
N44 Fe1 Fe2 Fe3 156.58(6) 7_565 .
N55 Fe1 Fe2 Fe3 64.66(9) . .
N4 Fe1 Fe2 Fe3 -125.12(8) . .
N3 Fe1 Fe2 Fe3 -33.18(6) . .
Fe2 Fe1 Fe2 Fe3 55.807(13) 7_565 .
Fe3 Fe1 Fe2 Fe3 114.418(14) 7_565 .
C36 N33 Fe3 N3 20.33(17) . .
Fe2 N33 Fe3 N3 -95.26(8) 7_565 .
C36 N33 Fe3 N44 -161.37(17) . .
Fe2 N33 Fe3 N44 83.04(7) 7_565 .
C36 N33 Fe3 N5 0.3(7) . .
Fe2 N33 Fe3 N5 -115.3(6) 7_565 .
C36 N33 Fe3 N1A -72.11(18) . .
Fe2 N33 Fe3 N1A 172.30(7) 7_565 .
C36 N33 Fe3 Fe2 115.59(19) . 7_565
C36 N33 Fe3 Fe2 101.31(17) . .
Fe2 N33 Fe3 Fe2 -14.28(10) 7_565 .
C36 N33 Fe3 Fe1 153.44(16) . 7_565
Fe2 N33 Fe3 Fe1 37.85(5) 7_565 7_565
C36 N33 Fe3 Fe1 66.25(17) . .
Fe2 N33 Fe3 Fe1 -49.34(5) 7_565 .
C31 N3 Fe3 N33 -19.45(16) . .
C3 N3 Fe3 N33 -150.3(2) . .
Fe1 N3 Fe3 N33 95.41(9) . .
C31 N3 Fe3 N44 -30.7(6) . .
C3 N3 Fe3 N44 -161.6(5) . .
Fe1 N3 Fe3 N44 84.1(6) . .
C31 N3 Fe3 N5 157.97(16) . .
C3 N3 Fe3 N5 27.1(2) . .
Fe1 N3 Fe3 N5 -87.17(8) . .
C31 N3 Fe3 N1A 70.43(16) . .
C3 N3 Fe3 N1A -60.4(2) . .
Fe1 N3 Fe3 N1A -174.72(8) . .
C31 N3 Fe3 Fe2 -70.46(15) . 7_565
C3 N3 Fe3 Fe2 158.71(19) . 7_565
Fe1 N3 Fe3 Fe2 44.39(6) . 7_565
C31 N3 Fe3 Fe2 -151.18(15) . .
C3 N3 Fe3 Fe2 77.99(19) . .
Fe1 N3 Fe3 Fe2 -36.32(6) . .
C31 N3 Fe3 Fe1 -107.04(16) . 7_565
C3 N3 Fe3 Fe1 122.13(18) . 7_565
Fe1 N3 Fe3 Fe1 7.81(12) . 7_565
C31 N3 Fe3 Fe1 -114.86(18) . .
C3 N3 Fe3 Fe1 114.3(2) . .
C46 N44 Fe3 N33 18.17(18) . .
Fe1 N44 Fe3 N33 -95.76(8) 7_565 .
C46 N44 Fe3 N3 29.2(6) . .
Fe1 N44 Fe3 N3 -84.7(6) 7_565 .
C46 N44 Fe3 N5 -159.46(18) . .
Fe1 N44 Fe3 N5 86.61(8) 7_565 .
C46 N44 Fe3 N1A -72.15(18) . .
Fe1 N44 Fe3 N1A 173.92(8) 7_565 .
C46 N44 Fe3 Fe2 69.03(17) . 7_565
Fe1 N44 Fe3 Fe2 -44.90(6) 7_565 7_565
C46 N44 Fe3 Fe2 149.49(17) . .
Fe1 N44 Fe3 Fe2 35.56(6) 7_565 .
C46 N44 Fe3 Fe1 113.9(2) . 7_565
C46 N44 Fe3 Fe1 105.28(17) . .
Fe1 N44 Fe3 Fe1 -8.64(11) 7_565 .
C51 N5 Fe3 N33 -145.9(6) . .
C5 N5 Fe3 N33 -17.3(7) . .
Fe2 N5 Fe3 N33 107.2(6) . .
C51 N5 Fe3 N3 -165.61(19) . .
C5 N5 Fe3 N3 -36.99(17) . .
Fe2 N5 Fe3 N3 87.45(8) . .
C51 N5 Fe3 N44 15.71(19) . .
C5 N5 Fe3 N44 144.33(17) . .
Fe2 N5 Fe3 N44 -91.23(7) . .
C51 N5 Fe3 N1A -73.33(19) . .
C5 N5 Fe3 N1A 55.30(17) . .
Fe2 N5 Fe3 N1A 179.74(8) . .
C51 N5 Fe3 Fe2 104.68(18) . 7_565
C5 N5 Fe3 Fe2 -126.70(15) . 7_565
Fe2 N5 Fe3 Fe2 -2.26(10) . 7_565
C51 N5 Fe3 Fe2 106.94(19) . .
C5 N5 Fe3 Fe2 -124.44(19) . .
C51 N5 Fe3 Fe1 60.78(18) . 7_565
C5 N5 Fe3 Fe1 -170.59(16) . 7_565
Fe2 N5 Fe3 Fe1 -46.15(5) . 7_565
C51 N5 Fe3 Fe1 148.41(18) . .
C5 N5 Fe3 Fe1 -82.97(16) . .
Fe2 N5 Fe3 Fe1 41.47(5) . .
C5A N1A Fe3 N33 -132.3(2) . .
C1A N1A Fe3 N33 62.4(2) . .
C5A N1A Fe3 N3 148.8(2) . .
C1A N1A Fe3 N3 -16.5(2) . .
C5A N1A Fe3 N44 -39.7(2) . .
C1A N1A Fe3 N44 155.0(2) . .
C5A N1A Fe3 N5 54.9(2) . .
C1A N1A Fe3 N5 -110.4(2) . .
C5A N1A Fe3 Fe2 -122.72(18) . 7_565
C1A N1A Fe3 Fe2 72.0(2) . 7_565
C5A N1A Fe3 Fe2 55.2(2) . .
C1A N1A Fe3 Fe2 -110.1(2) . .
C5A N1A Fe3 Fe1 -33.7(2) . 7_565
C1A N1A Fe3 Fe1 160.99(17) . 7_565
C5A N1A Fe3 Fe1 143.13(16) . .
C1A N1A Fe3 Fe1 -22.2(2) . .
N33 Fe2 Fe3 N33 28.5(2) 7_565 .
N55 Fe2 Fe3 N33 111.25(10) 7_565 .
N5 Fe2 Fe3 N33 -170.47(11) . .
N4 Fe2 Fe3 N33 -83.14(10) . .
Fe1 Fe2 Fe3 N33 -44.37(8) . .
Fe1 Fe2 Fe3 N33 67.67(8) 7_565 .
Fe3 Fe2 Fe3 N33 11.24(8) 7_565 .
N33 Fe2 Fe3 N3 104.20(13) 7_565 .
N55 Fe2 Fe3 N3 -173.02(8) 7_565 .
N5 Fe2 Fe3 N3 -94.74(9) . .
N4 Fe2 Fe3 N3 -7.41(8) . .
Fe1 Fe2 Fe3 N3 31.36(6) . .
Fe1 Fe2 Fe3 N3 143.40(6) 7_565 .
Fe3 Fe2 Fe3 N3 86.97(6) 7_565 .
N33 Fe2 Fe3 N44 -68.27(14) 7_565 .
N55 Fe2 Fe3 N44 14.51(8) 7_565 .
N5 Fe2 Fe3 N44 92.79(9) . .
N4 Fe2 Fe3 N44 -179.88(8) . .
Fe1 Fe2 Fe3 N44 -141.11(6) . .
Fe1 Fe2 Fe3 N44 -29.06(6) 7_565 .
Fe3 Fe2 Fe3 N44 -85.50(6) 7_565 .
N33 Fe2 Fe3 N5 -161.06(15) 7_565 .
N55 Fe2 Fe3 N5 -78.28(9) 7_565 .
N4 Fe2 Fe3 N5 87.33(9) . .
Fe1 Fe2 Fe3 N5 126.10(8) . .
Fe1 Fe2 Fe3 N5 -121.86(8) 7_565 .
Fe3 Fe2 Fe3 N5 -178.29(8) 7_565 .
N33 Fe2 Fe3 N1A -161.46(15) 7_565 .
N55 Fe2 Fe3 N1A -78.68(10) 7_565 .
N5 Fe2 Fe3 N1A -0.39(11) . .
N4 Fe2 Fe3 N1A 86.94(10) . .
Fe1 Fe2 Fe3 N1A 125.70(9) . .
Fe1 Fe2 Fe3 N1A -122.25(9) 7_565 .
Fe3 Fe2 Fe3 N1A -178.69(9) 7_565 .
N33 Fe2 Fe3 Fe2 17.23(12) 7_565 7_565
N55 Fe2 Fe3 Fe2 100.01(6) 7_565 7_565
N5 Fe2 Fe3 Fe2 178.29(8) . 7_565
N4 Fe2 Fe3 Fe2 -94.38(6) . 7_565
Fe1 Fe2 Fe3 Fe2 -55.611(13) . 7_565
Fe1 Fe2 Fe3 Fe2 56.436(13) 7_565 7_565
Fe3 Fe2 Fe3 Fe2 0.0 7_565 7_565
N33 Fe2 Fe3 Fe1 -39.21(12) 7_565 7_565
N55 Fe2 Fe3 Fe1 43.58(6) 7_565 7_565
N5 Fe2 Fe3 Fe1 121.86(8) . 7_565
N4 Fe2 Fe3 Fe1 -150.81(6) . 7_565
Fe1 Fe2 Fe3 Fe1 -112.047(15) . 7_565
Fe3 Fe2 Fe3 Fe1 -56.435(13) 7_565 7_565
N33 Fe2 Fe3 Fe1 72.84(12) 7_565 .
N55 Fe2 Fe3 Fe1 155.62(6) 7_565 .
N5 Fe2 Fe3 Fe1 -126.10(8) . .
N4 Fe2 Fe3 Fe1 -38.76(6) . .
Fe1 Fe2 Fe3 Fe1 112.047(15) 7_565 .
Fe3 Fe2 Fe3 Fe1 55.612(13) 7_565 .
N44 Fe1 Fe3 N33 104.83(13) 7_565 .
N55 Fe1 Fe3 N33 7.80(9) . .
N4 Fe1 Fe3 N33 -168.44(9) . .
N3 Fe1 Fe3 N33 -78.26(10) . .
Fe2 Fe1 Fe3 N33 148.02(6) . .
Fe2 Fe1 Fe3 N33 45.03(6) 7_565 .
Fe3 Fe1 Fe3 N33 96.06(6) 7_565 .
N44 Fe1 Fe3 N3 -176.91(14) 7_565 .
N55 Fe1 Fe3 N3 86.06(11) . .
N4 Fe1 Fe3 N3 -90.17(11) . .
Fe2 Fe1 Fe3 N3 -133.72(8) . .
Fe2 Fe1 Fe3 N3 123.30(8) 7_565 .
Fe3 Fe1 Fe3 N3 174.32(8) 7_565 .
N44 Fe1 Fe3 N44 14.89(19) 7_565 .
N55 Fe1 Fe3 N44 -82.14(10) . .
N4 Fe1 Fe3 N44 101.63(10) . .
N3 Fe1 Fe3 N44 -168.20(12) . .
Fe2 Fe1 Fe3 N44 58.08(8) . .
Fe2 Fe1 Fe3 N44 -44.90(8) 7_565 .
Fe3 Fe1 Fe3 N44 6.12(8) 7_565 .
N44 Fe1 Fe3 N5 -82.04(13) 7_565 .
N55 Fe1 Fe3 N5 -179.07(9) . .
N4 Fe1 Fe3 N5 4.70(9) . .
N3 Fe1 Fe3 N5 94.87(10) . .
Fe2 Fe1 Fe3 N5 -38.85(6) . .
Fe2 Fe1 Fe3 N5 -141.83(6) 7_565 .
Fe3 Fe1 Fe3 N5 -90.81(6) 7_565 .
N44 Fe1 Fe3 N1A -168.97(14) 7_565 .
N55 Fe1 Fe3 N1A 94.00(11) . .
N4 Fe1 Fe3 N1A -82.23(11) . .
N3 Fe1 Fe3 N1A 7.94(12) . .
Fe2 Fe1 Fe3 N1A -125.78(9) . .
Fe2 Fe1 Fe3 N1A 131.24(9) 7_565 .
Fe3 Fe1 Fe3 N1A -177.74(9) 7_565 .
N44 Fe1 Fe3 Fe2 59.79(11) 7_565 7_565
N55 Fe1 Fe3 Fe2 -37.24(7) . 7_565
N4 Fe1 Fe3 Fe2 146.53(7) . 7_565
N3 Fe1 Fe3 Fe2 -123.30(8) . 7_565
Fe2 Fe1 Fe3 Fe2 102.987(16) . 7_565
Fe3 Fe1 Fe3 Fe2 51.028(13) 7_565 7_565
N44 Fe1 Fe3 Fe2 -43.19(11) 7_565 .
N55 Fe1 Fe3 Fe2 -140.22(7) . .
N4 Fe1 Fe3 Fe2 43.54(7) . .
N3 Fe1 Fe3 Fe2 133.72(8) . .
Fe2 Fe1 Fe3 Fe2 -102.987(16) 7_565 .
Fe3 Fe1 Fe3 Fe2 -51.960(13) 7_565 .
N44 Fe1 Fe3 Fe1 8.77(11) 7_565 7_565
N55 Fe1 Fe3 Fe1 -88.26(7) . 7_565
N4 Fe1 Fe3 Fe1 95.50(7) . 7_565
N3 Fe1 Fe3 Fe1 -174.32(8) . 7_565
Fe2 Fe1 Fe3 Fe1 51.960(14) . 7_565
Fe2 Fe1 Fe3 Fe1 -51.027(13) 7_565 7_565
Fe3 Fe1 Fe3 Fe1 0.0 7_565 7_565
C20S N1S C10S C11S -52.0(8) . .
C10A N1S C10S C11S 66.7(9) . .
C20A N1S C10S C11S -173.2(6) . .
N1S C10S C11S C12S 168.3(6) . .
C10S C11S C12S C13S 177.0(6) . .
C10A N1S C20S C21S -173.0(8) . .
C20A N1S C20S C21S 65.9(15) . .
C10S N1S C20S C21S -53.7(7) . .
N1S C20S C21S C23S -178.1(10) . .
C20S C21S C23S C22S 170.5(10) . .
C20S N1S C10A C11A -59.4(11) . .
C20A N1S C10A C11A 61.7(12) . .
C10S N1S C10A C11A -180.0(6) . .
N1S C10A C11A C12A -166.5(7) . .
C10A C11A C12A C13A -177.1(6) . .
C20S N1S C20A C21A 169.0(10) . .
C10A N1S C20A C21A 49.5(14) . .
C10S N1S C20A C21A -69.5(9) . .
N1S C20A C21A C22A 162.3(15) . .
C20A C21A C22A C23A 81(3) . .
