#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:24:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133450.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_4133450
loop_
_publ_author_name
'Sánchez, Raúl Hernández'
'Betley, Theodore A.'
_publ_section_title
;
 Thermally Persistent High-Spin Ground States in Octahedral Iron Clusters.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16792
_journal_page_last               16806
_journal_paper_doi               10.1021/jacs.8b10181
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C62 H84 Fe6 N13'
_chemical_formula_weight         1346.52
_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                 105.9740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0565(18)
_cell_length_b                   15.8860(12)
_cell_length_c                   17.9778(14)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.046
_cell_measurement_theta_min      4.714
_cell_volume                     6330.6(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5600
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.8737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+4.6782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                4594
_reflns_number_total             5600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b10181_si_002.cif
_cod_data_source_block           rhs311b_a
_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               4133450
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 0.62511(10) 0.60734(14) 0.20702(12) 0.0264(5) Uani 1 1 d . . .
H1A H 0.6519 0.5693 0.1890 0.040 Uiso 1 1 calc R . .
H1B H 0.6111 0.6521 0.1688 0.040 Uiso 1 1 calc R . .
H1C H 0.5904 0.5757 0.2136 0.040 Uiso 1 1 calc R . .
C2 C 0.65995(9) 0.64671(14) 0.28558(11) 0.0207(5) Uani 1 1 d . . .
C3 C 0.68918(9) 0.57331(13) 0.33687(12) 0.0219(5) Uani 1 1 d . . .
H3A H 0.6590 0.5277 0.3307 0.026 Uiso 1 1 calc R . .
H3B H 0.7227 0.5517 0.3177 0.026 Uiso 1 1 calc R . .
C4 C 0.70725(9) 0.70575(13) 0.26897(11) 0.0205(5) Uani 1 1 d . . .
H4A H 0.7266 0.6767 0.2334 0.025 Uiso 1 1 calc R . .
H4B H 0.6862 0.7558 0.2415 0.025 Uiso 1 1 calc R . .
C5 C 0.61200(9) 0.69222(13) 0.31453(11) 0.0191(5) Uani 1 1 d . . .
H5A H 0.5869 0.7259 0.2712 0.023 Uiso 1 1 calc R . .
H5B H 0.5855 0.6492 0.3279 0.023 Uiso 1 1 calc R . .
C31 C 0.72762(8) 0.51540(13) 0.46351(11) 0.0168(4) Uani 1 1 d . . .
C32 C 0.74536(9) 0.44042(13) 0.43605(12) 0.0205(5) Uani 1 1 d . . .
H32 H 0.7474 0.4373 0.3841 0.025 Uiso 1 1 calc R . .
C33 C 0.76016(10) 0.36999(14) 0.48370(13) 0.0245(5) Uani 1 1 d . . .
H33 H 0.7725 0.3195 0.4642 0.029 Uiso 1 1 calc R . .
C34 C 0.75691(10) 0.37357(13) 0.55936(13) 0.0240(5) Uani 1 1 d . . .
H34 H 0.7665 0.3254 0.5917 0.029 Uiso 1 1 calc R . .
C35 C 0.73955(9) 0.44783(13) 0.58774(12) 0.0204(5) Uani 1 1 d . . .
H35 H 0.7371 0.4500 0.6396 0.024 Uiso 1 1 calc R . .
C36 C 0.72556(8) 0.51951(12) 0.54127(11) 0.0163(4) Uani 1 1 d . . .
C41 C 0.80368(9) 0.77272(13) 0.31595(11) 0.0172(4) Uani 1 1 d . . .
C42 C 0.80295(10) 0.80248(13) 0.24239(12) 0.0210(5) Uani 1 1 d . . .
H42 H 0.7675 0.7963 0.2007 0.025 Uiso 1 1 calc R . .
C43 C 0.85372(10) 0.84118(13) 0.22945(13) 0.0253(5) Uani 1 1 d . . .
H43 H 0.8523 0.8615 0.1793 0.030 Uiso 1 1 calc R . .
C44 C 0.90582(10) 0.85007(14) 0.28893(13) 0.0248(5) Uani 1 1 d . . .
H44 H 0.9401 0.8769 0.2799 0.030 Uiso 1 1 calc R . .
C45 C 0.90804(9) 0.81958(13) 0.36205(12) 0.0212(5) Uani 1 1 d . . .
H45 H 0.9441 0.8253 0.4029 0.025 Uiso 1 1 calc R . .
C46 C 0.85795(9) 0.78063(13) 0.37594(12) 0.0184(4) Uani 1 1 d . . .
C51 C 0.58671(9) 0.80104(13) 0.39161(11) 0.0163(4) Uani 1 1 d . . .
C52 C 0.52495(9) 0.78510(15) 0.36298(12) 0.0239(5) Uani 1 1 d . . .
H52 H 0.5119 0.7350 0.3344 0.029 Uiso 1 1 calc R . .
C53 C 0.48227(10) 0.84096(15) 0.37540(13) 0.0281(5) Uani 1 1 d . . .
H53 H 0.4405 0.8292 0.3547 0.034 Uiso 1 1 calc R . .
C54 C 0.50018(9) 0.91345(15) 0.41762(13) 0.0262(5) Uani 1 1 d . . .
H54 H 0.4709 0.9514 0.4264 0.031 Uiso 1 1 calc R . .
C55 C 0.56127(9) 0.93060(14) 0.44724(12) 0.0229(5) Uani 1 1 d . . .
H55 H 0.5736 0.9804 0.4765 0.027 Uiso 1 1 calc R . .
C56 C 0.60471(9) 0.87579(13) 0.43462(11) 0.0169(4) Uani 1 1 d . . .
N3 N 0.71301(7) 0.59142(10) 0.42000(9) 0.0163(4) Uani 1 1 d . . .
N4 N 0.75504(7) 0.73483(11) 0.33669(9) 0.0174(4) Uani 1 1 d . . .
N5 N 0.63356(7) 0.74811(10) 0.38149(9) 0.0155(4) Uani 1 1 d . . .
N33 N 0.71142(7) 0.59778(10) 0.56630(9) 0.0173(4) Uani 1 1 d . . .
H33A H 0.6899 0.5962 0.6031 0.021 Uiso 1 1 calc R . .
N44 N 0.85686(7) 0.74825(11) 0.44795(10) 0.0210(4) Uani 1 1 d . . .
H44A H 0.8929 0.7226 0.4744 0.025 Uiso 1 1 calc R . .
N55 N 0.66684(7) 0.89022(11) 0.46296(9) 0.0184(4) Uani 1 1 d . . .
H55A H 0.6777 0.9466 0.4635 0.022 Uiso 1 1 calc R . .
Fe1 Fe 0.784271(12) 0.677091(18) 0.443316(15) 0.01448(8) Uani 1 1 d . . .
Fe2 Fe 0.718113(12) 0.810136(17) 0.413381(15) 0.01326(8) Uani 1 1 d . . .
Fe3 Fe 0.681776(12) 0.682528(18) 0.480665(15) 0.01462(8) Uani 1 1 d . . .
C1S C 0.51226(18) 0.8624(3) 0.8295(2) 0.0218(10) Uani 0.50 1 d PD A -1
H1SA H 0.4738 0.8464 0.8402 0.026 Uiso 0.50 1 calc PR A -1
H1SB H 0.5267 0.9145 0.8590 0.026 Uiso 0.50 1 calc PR A -1
C2S C 0.5570(3) 0.7947(4) 0.8599(4) 0.0204(14) Uani 0.50 1 d PD A -1
H2SA H 0.5942 0.8053 0.8440 0.024 Uiso 0.50 1 calc PR A -1
H2SB H 0.5402 0.7397 0.8385 0.024 Uiso 0.50 1 calc PR A -1
C3S C 0.5719(2) 0.7930(3) 0.9484(3) 0.0308(11) Uani 0.50 1 d PD A -1
H3SA H 0.5960 0.8434 0.9695 0.037 Uiso 0.50 1 calc PR A -1
H3SB H 0.5338 0.7958 0.9637 0.037 Uiso 0.50 1 calc PR A -1
C4S C 0.6061(3) 0.7158(4) 0.9835(4) 0.0431(12) Uani 0.50 1 d PD A -1
H4SA H 0.6409 0.7081 0.9628 0.065 Uiso 0.50 1 calc PR A -1
H4SB H 0.5797 0.6665 0.9707 0.065 Uiso 0.50 1 calc PR A -1
H4SC H 0.6202 0.7223 1.0398 0.065 Uiso 0.50 1 calc PR A -1
C5S C 0.55290(17) 0.8976(3) 0.7164(2) 0.0229(10) Uani 0.50 1 d PD A -1
H5SA H 0.5763 0.8449 0.7187 0.027 Uiso 0.50 1 calc PR A -1
H5SB H 0.5370 0.9136 0.6613 0.027 Uiso 0.50 1 calc PR A -1
C6S C 0.5940(4) 0.9652(6) 0.7578(7) 0.0288(10) Uani 0.50 1 d PD A -1
H6SA H 0.6096 0.9505 0.8132 0.035 Uiso 0.50 1 calc PR A -1
H6SB H 0.5716 1.0189 0.7539 0.035 Uiso 0.50 1 calc PR A -1
C7S C 0.64702(18) 0.9758(3) 0.7221(3) 0.0249(10) Uani 0.50 1 d PD A -1
H7SA H 0.6755 0.9282 0.7374 0.030 Uiso 0.50 1 calc PR A -1
H7SB H 0.6320 0.9766 0.6649 0.030 Uiso 0.50 1 calc PR A -1
C8S C 0.6788(4) 1.0586(4) 0.7514(5) 0.0345(17) Uani 0.50 1 d PD A -1
H8SA H 0.7162 1.0627 0.7357 0.052 Uiso 0.50 1 calc PR A -1
H8SB H 0.6883 1.0605 0.8080 0.052 Uiso 0.50 1 calc PR A -1
H8SC H 0.6522 1.1058 0.7294 0.052 Uiso 0.50 1 calc PR A -1
C9S C 0.4642(2) 0.8072(3) 0.6978(3) 0.0213(9) Uani 0.50 1 d PD A -1
H9SA H 0.4895 0.7560 0.7103 0.026 Uiso 0.50 1 calc PR A -1
H9SB H 0.4274 0.7965 0.7147 0.026 Uiso 0.50 1 calc PR A -1
C10S C 0.4442(3) 0.8155(4) 0.6091(4) 0.0312(17) Uani 0.50 1 d PD A -1
H10A H 0.4191 0.8666 0.5941 0.037 Uiso 0.50 1 calc PR A -1
H10B H 0.4801 0.8211 0.5893 0.037 Uiso 0.50 1 calc PR A -1
C11S C 0.4080(2) 0.7377(3) 0.5738(3) 0.0337(12) Uani 0.50 1 d PD A -1
H11A H 0.4305 0.6865 0.5966 0.040 Uiso 0.50 1 calc PR A -1
H11B H 0.3691 0.7376 0.5870 0.040 Uiso 0.50 1 calc PR A -1
C12S C 0.3960(3) 0.7348(5) 0.4864(3) 0.0431(12) Uani 0.50 1 d PD A -1
H12A H 0.3795 0.7890 0.4643 0.065 Uiso 0.50 1 calc PR A -1
H12B H 0.3670 0.6900 0.4653 0.065 Uiso 0.50 1 calc PR A -1
H12C H 0.4338 0.7236 0.4733 0.065 Uiso 0.50 1 calc PR A -1
C13S C 0.45731(18) 0.9594(3) 0.7282(3) 0.0250(10) Uani 0.50 1 d PD A -1
H13A H 0.4800 1.0098 0.7524 0.030 Uiso 0.50 1 calc PR A -1
H13B H 0.4471 0.9672 0.6714 0.030 Uiso 0.50 1 calc PR A -1
C14S C 0.3993(4) 0.9555(6) 0.7512(7) 0.0288(10) Uani 0.50 1 d PD A -1
H14A H 0.4084 0.9460 0.8077 0.035 Uiso 0.50 1 calc PR A -1
H14B H 0.3745 0.9078 0.7246 0.035 Uiso 0.50 1 calc PR A -1
C15S C 0.3639(2) 1.0377(3) 0.7300(3) 0.0287(11) Uani 0.50 1 d PD A -1
H15A H 0.3922 1.0859 0.7417 0.034 Uiso 0.50 1 calc PR A -1
H15B H 0.3437 1.0383 0.6737 0.034 Uiso 0.50 1 calc PR A -1
C16S C 0.3177(4) 1.0477(5) 0.7734(5) 0.0345(17) Uani 0.50 1 d PD A -1
H16A H 0.2905 1.0941 0.7510 0.052 Uiso 0.50 1 calc PR A -1
H16B H 0.3378 1.0600 0.8278 0.052 Uiso 0.50 1 calc PR A -1
H16C H 0.2945 0.9955 0.7699 0.052 Uiso 0.50 1 calc PR A -1
N1S N 0.5000 0.88122(15) 0.7500 0.0236(6) Uani 1 2 d SD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C5 113.39(17) . .
C3 C2 C4 111.55(17) . .
C5 C2 C4 113.47(17) . .
C3 C2 C1 105.92(17) . .
C5 C2 C1 105.01(16) . .
C4 C2 C1 106.74(17) . .
N3 C3 C2 116.38(17) . .
N3 C3 H3A 108.2 . .
C2 C3 H3A 108.2 . .
N3 C3 H3B 108.2 . .
C2 C3 H3B 108.2 . .
H3A C3 H3B 107.3 . .
N4 C4 C2 116.25(17) . .
N4 C4 H4A 108.2 . .
C2 C4 H4A 108.2 . .
N4 C4 H4B 108.2 . .
C2 C4 H4B 108.2 . .
H4A C4 H4B 107.4 . .
N5 C5 C2 116.88(16) . .
N5 C5 H5A 108.1 . .
C2 C5 H5A 108.1 . .
N5 C5 H5B 108.1 . .
C2 C5 H5B 108.1 . .
H5A C5 H5B 107.3 . .
C32 C31 C36 118.89(18) . .
C32 C31 N3 125.25(18) . .
C36 C31 N3 115.82(17) . .
C31 C32 C33 121.0(2) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 120.1(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 119.7(2) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 121.1(2) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
N33 C36 C35 124.84(18) . .
N33 C36 C31 115.84(17) . .
C35 C36 C31 119.27(18) . .
C42 C41 N4 126.16(19) . .
C42 C41 C46 117.92(19) . .
N4 C41 C46 115.92(17) . .
C43 C42 C41 120.9(2) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C44 C43 C42 120.5(2) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 119.7(2) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C44 C45 C46 120.6(2) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 N44 123.79(19) . .
C45 C46 C41 120.40(19) . .
N44 C46 C41 115.80(18) . .
C52 C51 C56 117.97(18) . .
C52 C51 N5 125.42(19) . .
C56 C51 N5 116.61(17) . .
C53 C52 C51 121.4(2) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C54 C53 C52 120.3(2) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 119.6(2) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C56 120.9(2) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C55 C56 N55 123.22(19) . .
C55 C56 C51 119.85(18) . .
N55 C56 C51 116.92(17) . .
C31 N3 C3 110.90(15) . .
C31 N3 Fe3 111.65(12) . .
C3 N3 Fe3 126.04(13) . .
C31 N3 Fe1 112.82(12) . .
C3 N3 Fe1 112.64(12) . .
Fe3 N3 Fe1 78.80(6) . .
C41 N4 C4 112.56(16) . .
C41 N4 Fe1 110.80(12) . .
C4 N4 Fe1 127.36(13) . .
C41 N4 Fe2 114.36(13) . .
C4 N4 Fe2 111.28(12) . .
Fe1 N4 Fe2 74.91(5) . .
C51 N5 C5 111.44(15) . .
C51 N5 Fe3 115.39(12) . .
C5 N5 Fe3 112.14(12) . .
C51 N5 Fe2 111.47(12) . .
C5 N5 Fe2 125.59(12) . .
Fe3 N5 Fe2 76.59(5) . .
C36 N33 Fe3 114.20(13) . .
C36 N33 Fe2 115.54(12) . 7_666
Fe3 N33 Fe2 75.88(6) . 7_666
C36 N33 H33A 115.2 . .
Fe3 N33 H33A 115.2 . .
Fe2 N33 H33A 115.2 7_666 .
C46 N44 Fe1 113.36(13) . .
C46 N44 Fe3 119.93(13) . 7_666
Fe1 N44 Fe3 80.11(6) . 7_666
C46 N44 H44A 113.1 . .
Fe1 N44 H44A 113.1 . .
Fe3 N44 H44A 113.1 7_666 .
C56 N55 Fe1 119.29(13) . 7_666
C56 N55 Fe2 112.71(13) . .
Fe1 N55 Fe2 77.65(6) 7_666 .
C56 N55 H55A 114.1 . .
Fe1 N55 H55A 114.1 7_666 .
Fe2 N55 H55A 114.1 . .
N44 Fe1 N55 89.77(7) . 7_666
N44 Fe1 N4 80.98(7) . .
N55 Fe1 N4 163.70(7) 7_666 .
N44 Fe1 N3 168.57(7) . .
N55 Fe1 N3 92.83(7) 7_666 .
N4 Fe1 N3 93.76(6) . .
N44 Fe1 Fe2 89.17(5) . .
N55 Fe1 Fe2 139.42(5) 7_666 .
N4 Fe1 Fe2 54.40(5) . .
N3 Fe1 Fe2 96.03(5) . .
N44 Fe1 Fe2 99.21(5) . 7_666
N55 Fe1 Fe2 51.93(5) 7_666 7_666
N4 Fe1 Fe2 142.67(5) . 7_666
N3 Fe1 Fe2 91.13(4) . 7_666
Fe2 Fe1 Fe2 88.293(12) . 7_666
N44 Fe1 Fe3 51.05(5) . 7_666
N55 Fe1 Fe3 89.85(5) 7_666 7_666
N4 Fe1 Fe3 94.62(5) . 7_666
N3 Fe1 Fe3 140.00(5) . 7_666
Fe2 Fe1 Fe3 59.018(11) . 7_666
Fe2 Fe1 Fe3 60.096(11) 7_666 7_666
N44 Fe1 Fe3 140.39(5) . .
N55 Fe1 Fe3 97.86(5) 7_666 .
N4 Fe1 Fe3 97.81(5) . .
N3 Fe1 Fe3 50.14(5) . .
Fe2 Fe1 Fe3 60.278(11) . .
Fe2 Fe1 Fe3 58.595(10) 7_666 .
Fe3 Fe1 Fe3 89.963(13) 7_666 .
N55 Fe2 N5 79.19(6) . .
N55 Fe2 N33 90.18(6) . 7_666
N5 Fe2 N33 164.29(6) . 7_666
N55 Fe2 N4 166.30(6) . .
N5 Fe2 N4 93.70(6) . .
N33 Fe2 N4 94.19(6) 7_666 .
N55 Fe2 Fe3 98.89(5) . 7_666
N5 Fe2 Fe3 142.86(5) . 7_666
N33 Fe2 Fe3 49.87(4) 7_666 7_666
N4 Fe2 Fe3 93.83(4) . 7_666
N55 Fe2 Fe1 141.30(5) . .
N5 Fe2 Fe1 97.06(5) . .
N33 Fe2 Fe1 98.45(4) 7_666 .
N4 Fe2 Fe1 50.69(4) . .
Fe3 Fe2 Fe1 61.366(11) 7_666 .
N55 Fe2 Fe1 50.42(5) . 7_666
N5 Fe2 Fe1 92.04(4) . 7_666
N33 Fe2 Fe1 89.98(5) 7_666 7_666
N4 Fe2 Fe1 142.38(4) . 7_666
Fe3 Fe2 Fe1 61.289(11) 7_666 7_666
Fe1 Fe2 Fe1 91.708(12) . 7_666
N55 Fe2 Fe3 89.07(5) . .
N5 Fe2 Fe3 51.39(4) . .
N33 Fe2 Fe3 140.85(5) 7_666 .
N4 Fe2 Fe3 95.64(5) . .
Fe3 Fe2 Fe3 91.670(13) 7_666 .
Fe1 Fe2 Fe3 60.898(12) . .
Fe1 Fe2 Fe3 60.335(11) 7_666 .
N33 Fe3 N3 80.83(7) . .
N33 Fe3 N44 89.69(7) . 7_666
N3 Fe3 N44 167.39(7) . 7_666
N33 Fe3 N5 165.46(6) . .
N3 Fe3 N5 94.57(6) . .
N44 Fe3 N5 92.59(6) 7_666 .
N33 Fe3 Fe2 54.25(5) . 7_666
N3 Fe3 Fe2 92.92(5) . 7_666
N44 Fe3 Fe2 88.18(5) 7_666 7_666
N5 Fe3 Fe2 140.15(5) . 7_666
N33 Fe3 Fe2 141.83(5) . .
N3 Fe3 Fe2 95.55(5) . .
N44 Fe3 Fe2 97.03(5) 7_666 .
N5 Fe3 Fe2 52.01(4) . .
Fe2 Fe3 Fe2 88.328(13) 7_666 .
N33 Fe3 Fe1 100.38(5) . 7_666
N3 Fe3 Fe1 141.00(5) . 7_666
N44 Fe3 Fe1 48.84(5) 7_666 7_666
N5 Fe3 Fe1 91.89(5) . 7_666
Fe2 Fe3 Fe1 59.618(10) 7_666 7_666
Fe2 Fe3 Fe1 59.568(12) . 7_666
N33 Fe3 Fe1 91.92(5) . .
N3 Fe3 Fe1 51.06(5) . .
N44 Fe3 Fe1 138.29(5) 7_666 .
N5 Fe3 Fe1 95.88(4) . .
Fe2 Fe3 Fe1 60.116(12) 7_666 .
Fe2 Fe3 Fe1 58.825(11) . .
Fe1 Fe3 Fe1 90.037(13) 7_666 .
N1S C1S C2S 116.8(4) . .
N1S C1S H1SA 108.1 . .
C2S C1S H1SA 108.1 . .
N1S C1S H1SB 108.1 . .
C2S C1S H1SB 108.1 . .
H1SA C1S H1SB 107.3 . .
C1S C2S C3S 109.2(5) . .
C1S C2S H2SA 109.8 . .
C3S C2S H2SA 109.8 . .
C1S C2S H2SB 109.8 . .
C3S C2S H2SB 109.8 . .
H2SA C2S H2SB 108.3 . .
C4S C3S C2S 113.1(5) . .
C4S C3S H3SA 109.0 . .
C2S C3S H3SA 109.0 . .
C4S C3S H3SB 109.0 . .
C2S C3S H3SB 109.0 . .
H3SA C3S H3SB 107.8 . .
C6S C5S N1S 113.2(5) . .
C6S C5S H5SA 108.9 . .
N1S C5S H5SA 108.9 . .
C6S C5S H5SB 108.9 . .
N1S C5S H5SB 108.9 . .
H5SA C5S H5SB 107.7 . .
C5S C6S C7S 109.9(6) . .
C5S C6S H6SA 109.7 . .
C7S C6S H6SA 109.7 . .
C5S C6S H6SB 109.7 . .
C7S C6S H6SB 109.7 . .
H6SA C6S H6SB 108.2 . .
C8S C7S C6S 108.1(5) . .
C8S C7S H7SA 110.1 . .
C6S C7S H7SA 110.1 . .
C8S C7S H7SB 110.1 . .
C6S C7S H7SB 110.1 . .
H7SA C7S H7SB 108.4 . .
C10S C9S N1S 120.5(4) . .
C10S C9S H9SA 107.2 . .
N1S C9S H9SA 107.2 . .
C10S C9S H9SB 107.2 . .
N1S C9S H9SB 107.2 . .
H9SA C9S H9SB 106.8 . .
C11S C10S C9S 109.5(5) . .
C11S C10S H10A 109.8 . .
C9S C10S H10A 109.8 . .
C11S C10S H10B 109.8 . .
C9S C10S H10B 109.8 . .
H10A C10S H10B 108.2 . .
C12S C11S C10S 112.1(5) . .
C12S C11S H11A 109.2 . .
C10S C11S H11A 109.2 . .
C12S C11S H11B 109.2 . .
C10S C11S H11B 109.2 . .
H11A C11S H11B 107.9 . .
C14S C13S N1S 116.3(4) . .
C14S C13S H13A 108.2 . .
N1S C13S H13A 108.2 . .
C14S C13S H13B 108.2 . .
N1S C13S H13B 108.2 . .
H13A C13S H13B 107.4 . .
C13S C14S C15S 110.4(5) . .
C13S C14S H14A 109.6 . .
C15S C14S H14A 109.6 . .
C13S C14S H14B 109.6 . .
C15S C14S H14B 109.6 . .
H14A C14S H14B 108.1 . .
C16S C15S C14S 111.6(5) . .
C16S C15S H15A 109.3 . .
C14S C15S H15A 109.3 . .
C16S C15S H15B 109.3 . .
C14S C15S H15B 109.3 . .
H15A C15S H15B 108.0 . .
C1S N1S C1S 155.6(4) . 2_656
C1S N1S C5S 118.6(2) . .
C1S N1S C5S 66.0(2) 2_656 .
C1S N1S C5S 66.0(2) . 2_656
C1S N1S C5S 118.6(2) 2_656 2_656
C5S N1S C5S 160.3(4) . 2_656
C1S N1S C13S 88.7(3) . 2_656
C1S N1S C13S 111.0(3) 2_656 2_656
C5S N1S C13S 56.5(2) . 2_656
C5S N1S C13S 106.3(3) 2_656 2_656
C1S N1S C13S 111.0(3) . .
C1S N1S C13S 88.7(3) 2_656 .
C5S N1S C13S 106.3(3) . .
C5S N1S C13S 56.5(2) 2_656 .
C13S N1S C13S 75.1(3) 2_656 .
C1S N1S C9S 111.7(3) . .
C1S N1S C9S 46.9(2) 2_656 .
C5S N1S C9S 103.6(2) . .
C5S N1S C9S 91.0(2) 2_656 .
C13S N1S C9S 157.6(2) 2_656 .
C13S N1S C9S 104.5(2) . .
C1S N1S C9S 46.9(2) . 2_656
C1S N1S C9S 111.7(3) 2_656 2_656
C5S N1S C9S 91.0(2) . 2_656
C5S N1S C9S 103.6(2) 2_656 2_656
C13S N1S C9S 104.5(2) 2_656 2_656
C13S N1S C9S 157.6(2) . 2_656
C9S N1S C9S 84.4(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.551(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.524(3) .
C2 C5 1.527(3) .
C2 C4 1.529(3) .
C3 N3 1.472(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N4 1.474(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N5 1.468(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C31 C32 1.393(3) .
C31 C36 1.413(3) .
C31 N3 1.428(3) .
C32 C33 1.393(3) .
C32 H32 0.9500 .
C33 C34 1.384(3) .
C33 H33 0.9500 .
C34 C35 1.387(3) .
C34 H34 0.9500 .
C35 C36 1.397(3) .
C35 H35 0.9500 .
C36 N33 1.391(3) .
C41 C42 1.400(3) .
C41 N4 1.410(3) .
C41 C46 1.415(3) .
C42 C43 1.397(3) .
C42 H42 0.9500 .
C43 C44 1.378(3) .
C43 H43 0.9500 .
C44 C45 1.389(3) .
C44 H44 0.9500 .
C45 C46 1.392(3) .
C45 H45 0.9500 .
C46 N44 1.400(3) .
C51 C52 1.398(3) .
C51 C56 1.415(3) .
C51 N5 1.419(2) .
C52 C53 1.388(3) .
C52 H52 0.9500 .
C53 C54 1.378(3) .
C53 H53 0.9500 .
C54 C55 1.389(3) .
C54 H54 0.9500 .
C55 C56 1.392(3) .
C55 H55 0.9500 .
C56 N55 1.401(2) .
N3 Fe3 2.0578(16) .
N3 Fe1 2.0853(16) .
N4 Fe1 2.0637(16) .
N4 Fe2 2.1687(16) .
N5 Fe3 2.0998(16) .
N5 Fe2 2.1179(16) .
N33 Fe3 2.0176(17) .
N33 Fe2 2.1416(16) 7_666
N33 H33A 0.9300 .
N44 Fe1 2.0023(17) .
N44 Fe3 2.0685(17) 7_666
N44 H44A 0.9300 .
N55 Fe1 2.0512(16) 7_666
N55 Fe2 2.0954(17) .
N55 H55A 0.9300 .
Fe1 N55 2.0512(16) 7_666
Fe1 Fe2 2.5752(4) .
Fe1 Fe2 2.5998(4) 7_666
Fe1 Fe3 2.6201(4) 7_666
Fe1 Fe3 2.6299(4) .
Fe2 N33 2.1417(16) 7_666
Fe2 Fe3 2.5593(4) 7_666
Fe2 Fe1 2.5999(4) 7_666
Fe2 Fe3 2.6139(4) .
Fe3 N44 2.0684(17) 7_666
Fe3 Fe2 2.5592(4) 7_666
Fe3 Fe1 2.6201(4) 7_666
C1S N1S 1.410(4) .
C1S C2S 1.486(7) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.533(7) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.501(8) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S C6S 1.489(8) .
C5S N1S 1.525(4) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S C7S 1.538(9) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.528(7) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C9S C10S 1.539(6) .
C9S N1S 1.587(5) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S C11S 1.529(8) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.519(7) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C13S C14S 1.506(8) .
C13S N1S 1.566(4) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S C15S 1.532(8) .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
C15S C16S 1.493(8) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
N1S C1S 1.410(4) 2_656
N1S C5S 1.525(4) 2_656
N1S C13S 1.566(4) 2_656
N1S C9S 1.587(5) 2_656
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
C5 C2 C3 N3 -51.5(2) . .
C4 C2 C3 N3 78.1(2) . .
C1 C2 C3 N3 -166.13(17) . .
C3 C2 C4 N4 -50.7(2) . .
C5 C2 C4 N4 78.8(2) . .
C1 C2 C4 N4 -165.98(17) . .
C3 C2 C5 N5 75.4(2) . .
C4 C2 C5 N5 -53.2(2) . .
C1 C2 C5 N5 -169.43(17) . .
C36 C31 C32 C33 0.8(3) . .
N3 C31 C32 C33 178.40(18) . .
C31 C32 C33 C34 0.5(3) . .
C32 C33 C34 C35 -0.7(3) . .
C33 C34 C35 C36 -0.4(3) . .
C34 C35 C36 N33 -175.82(19) . .
C34 C35 C36 C31 1.7(3) . .
C32 C31 C36 N33 175.85(17) . .
N3 C31 C36 N33 -2.0(2) . .
C32 C31 C36 C35 -1.9(3) . .
N3 C31 C36 C35 -179.71(17) . .
N4 C41 C42 C43 178.14(19) . .
C46 C41 C42 C43 -2.0(3) . .
C41 C42 C43 C44 0.6(3) . .
C42 C43 C44 C45 0.6(3) . .
C43 C44 C45 C46 -0.5(3) . .
C44 C45 C46 N44 179.86(19) . .
C44 C45 C46 C41 -1.0(3) . .
C42 C41 C46 C45 2.2(3) . .
N4 C41 C46 C45 -177.95(18) . .
C42 C41 C46 N44 -178.59(18) . .
N4 C41 C46 N44 1.3(3) . .
C56 C51 C52 C53 0.7(3) . .
N5 C51 C52 C53 -179.6(2) . .
C51 C52 C53 C54 -0.9(3) . .
C52 C53 C54 C55 0.5(3) . .
C53 C54 C55 C56 0.3(3) . .
C54 C55 C56 N55 179.80(19) . .
C54 C55 C56 C51 -0.5(3) . .
C52 C51 C56 C55 0.1(3) . .
N5 C51 C56 C55 -179.70(18) . .
C52 C51 C56 N55 179.76(18) . .
N5 C51 C56 N55 0.0(3) . .
C32 C31 N3 C3 28.8(3) . .
C36 C31 N3 C3 -153.61(17) . .
C32 C31 N3 Fe3 174.75(16) . .
C36 C31 N3 Fe3 -7.6(2) . .
C32 C31 N3 Fe1 -98.67(19) . .
C36 C31 N3 Fe1 78.97(18) . .
C2 C3 N3 C31 167.99(17) . .
C2 C3 N3 Fe3 28.0(2) . .
C2 C3 N3 Fe1 -64.5(2) . .
C42 C41 N4 C4 17.1(3) . .
C46 C41 N4 C4 -162.77(17) . .
C42 C41 N4 Fe1 166.48(17) . .
C46 C41 N4 Fe1 -13.4(2) . .
C42 C41 N4 Fe2 -111.2(2) . .
C46 C41 N4 Fe2 68.94(19) . .
C2 C4 N4 C41 166.57(17) . .
C2 C4 N4 Fe1 23.4(2) . .
C2 C4 N4 Fe2 -63.55(19) . .
C52 C51 N5 C5 21.8(3) . .
C56 C51 N5 C5 -158.40(17) . .
C52 C51 N5 Fe3 -107.6(2) . .
C56 C51 N5 Fe3 72.21(19) . .
C52 C51 N5 Fe2 167.56(17) . .
C56 C51 N5 Fe2 -12.7(2) . .
C2 C5 N5 C51 166.28(17) . .
C2 C5 N5 Fe3 -62.6(2) . .
C2 C5 N5 Fe2 26.4(2) . .
C35 C36 N33 Fe3 -171.48(15) . .
C31 C36 N33 Fe3 10.9(2) . .
C35 C36 N33 Fe2 103.20(19) . 7_666
C31 C36 N33 Fe2 -74.41(19) . 7_666
C45 C46 N44 Fe1 -168.72(16) . .
C41 C46 N44 Fe1 12.1(2) . .
C45 C46 N44 Fe3 99.4(2) . 7_666
C41 C46 N44 Fe3 -79.8(2) . 7_666
C55 C56 N55 Fe1 104.4(2) . 7_666
C51 C56 N55 Fe1 -75.3(2) . 7_666
C55 C56 N55 Fe2 -167.38(16) . .
C51 C56 N55 Fe2 13.0(2) . .
C46 N44 Fe1 N55 151.56(14) . 7_666
Fe3 N44 Fe1 N55 -89.99(6) 7_666 7_666
C46 N44 Fe1 N4 -14.97(14) . .
Fe3 N44 Fe1 N4 103.48(6) 7_666 .
C46 N44 Fe1 N3 48.3(4) . .
Fe3 N44 Fe1 N3 166.7(3) 7_666 .
C46 N44 Fe1 Fe2 -69.01(13) . .
Fe3 N44 Fe1 Fe2 49.44(4) 7_666 .
C46 N44 Fe1 Fe2 -157.15(13) . 7_666
Fe3 N44 Fe1 Fe2 -38.70(5) 7_666 7_666
C46 N44 Fe1 Fe3 -118.45(15) . 7_666
C46 N44 Fe1 Fe3 -106.34(14) . .
Fe3 N44 Fe1 Fe3 12.10(10) 7_666 .
C41 N4 Fe1 N44 15.28(13) . .
C4 N4 Fe1 N44 159.02(17) . .
Fe2 N4 Fe1 N44 -95.49(6) . .
C41 N4 Fe1 N55 -40.9(3) . 7_666
C4 N4 Fe1 N55 102.9(3) . 7_666
Fe2 N4 Fe1 N55 -151.6(2) . 7_666
C41 N4 Fe1 N3 -154.51(13) . .
C4 N4 Fe1 N3 -10.77(16) . .
Fe2 N4 Fe1 N3 94.72(6) . .
C41 N4 Fe1 Fe2 110.77(14) . .
C4 N4 Fe1 Fe2 -105.49(16) . .
C41 N4 Fe1 Fe2 108.67(13) . 7_666
C4 N4 Fe1 Fe2 -107.59(16) . 7_666
Fe2 N4 Fe1 Fe2 -2.10(10) . 7_666
C41 N4 Fe1 Fe3 64.64(13) . 7_666
C4 N4 Fe1 Fe3 -151.63(15) . 7_666
Fe2 N4 Fe1 Fe3 -46.13(4) . 7_666
C41 N4 Fe1 Fe3 155.23(12) . .
C4 N4 Fe1 Fe3 -61.03(16) . .
Fe2 N4 Fe1 Fe3 44.47(4) . .
C31 N3 Fe1 N44 91.9(3) . .
C3 N3 Fe1 N44 -34.6(4) . .
Fe3 N3 Fe1 N44 -159.1(3) . .
C31 N3 Fe1 N55 -11.07(13) . 7_666
C3 N3 Fe1 N55 -137.57(13) . 7_666
Fe3 N3 Fe1 N55 97.88(6) . 7_666
C31 N3 Fe1 N4 154.01(13) . .
C3 N3 Fe1 N4 27.52(13) . .
Fe3 N3 Fe1 N4 -97.04(6) . .
C31 N3 Fe1 Fe2 -151.41(12) . .
C3 N3 Fe1 Fe2 82.09(13) . .
Fe3 N3 Fe1 Fe2 -42.47(4) . .
C31 N3 Fe1 Fe2 -63.01(12) . 7_666
C3 N3 Fe1 Fe2 170.49(12) . 7_666
Fe3 N3 Fe1 Fe2 45.94(4) . 7_666
C31 N3 Fe1 Fe3 -104.22(13) . 7_666
C3 N3 Fe1 Fe3 129.28(11) . 7_666
Fe3 N3 Fe1 Fe3 4.73(9) . 7_666
C31 N3 Fe1 Fe3 -108.95(14) . .
C3 N3 Fe1 Fe3 124.56(14) . .
C56 N55 Fe2 N5 -15.01(13) . .
Fe1 N55 Fe2 N5 101.82(6) 7_666 .
C56 N55 Fe2 N33 153.35(14) . 7_666
Fe1 N55 Fe2 N33 -89.82(6) 7_666 7_666
C56 N55 Fe2 N4 44.6(3) . .
Fe1 N55 Fe2 N4 161.4(3) 7_666 .
C56 N55 Fe2 Fe3 -157.34(12) . 7_666
Fe1 N55 Fe2 Fe3 -40.51(5) 7_666 7_666
C56 N55 Fe2 Fe1 -102.82(13) . .
Fe1 N55 Fe2 Fe1 14.00(10) 7_666 .
C56 N55 Fe2 Fe1 -116.83(15) . 7_666
C56 N55 Fe2 Fe3 -65.79(13) . .
Fe1 N55 Fe2 Fe3 51.03(4) 7_666 .
C51 N5 Fe2 N55 14.79(12) . .
C5 N5 Fe2 N55 154.65(16) . .
Fe3 N5 Fe2 N55 -97.54(6) . .
C51 N5 Fe2 N33 -33.4(3) . 7_666
C5 N5 Fe2 N33 106.5(3) . 7_666
Fe3 N5 Fe2 N33 -145.7(2) . 7_666
C51 N5 Fe2 N4 -153.40(12) . .
C5 N5 Fe2 N4 -13.54(15) . .
Fe3 N5 Fe2 N4 94.27(6) . .
C51 N5 Fe2 Fe3 105.29(12) . 7_666
C5 N5 Fe2 Fe3 -114.85(14) . 7_666
Fe3 N5 Fe2 Fe3 -7.05(9) . 7_666
C51 N5 Fe2 Fe1 155.78(12) . .
C5 N5 Fe2 Fe1 -64.37(15) . .
Fe3 N5 Fe2 Fe1 43.44(4) . .
C51 N5 Fe2 Fe1 63.80(12) . 7_666
C5 N5 Fe2 Fe1 -156.34(14) . 7_666
Fe3 N5 Fe2 Fe1 -48.53(4) . 7_666
C51 N5 Fe2 Fe3 112.33(13) . .
C5 N5 Fe2 Fe3 -107.81(16) . .
C41 N4 Fe2 N55 99.4(3) . .
C4 N4 Fe2 N55 -29.5(3) . .
Fe1 N4 Fe2 N55 -154.2(3) . .
C41 N4 Fe2 N5 157.54(13) . .
C4 N4 Fe2 N5 28.62(13) . .
Fe1 N4 Fe2 N5 -96.10(6) . .
C41 N4 Fe2 N33 -8.86(14) . 7_666
C4 N4 Fe2 N33 -137.78(13) . 7_666
Fe1 N4 Fe2 N33 97.50(6) . 7_666
C41 N4 Fe2 Fe3 -58.85(13) . 7_666
C4 N4 Fe2 Fe3 172.22(12) . 7_666
Fe1 N4 Fe2 Fe3 47.50(4) . 7_666
C41 N4 Fe2 Fe1 -106.36(14) . .
C4 N4 Fe2 Fe1 124.72(14) . .
C41 N4 Fe2 Fe1 -104.27(13) . 7_666
C4 N4 Fe2 Fe1 126.80(11) . 7_666
Fe1 N4 Fe2 Fe1 2.08(10) . 7_666
C41 N4 Fe2 Fe3 -150.91(12) . .
C4 N4 Fe2 Fe3 80.16(13) . .
Fe1 N4 Fe2 Fe3 -44.56(4) . .
N44 Fe1 Fe2 N55 -110.00(9) . .
N55 Fe1 Fe2 N55 -21.31(15) 7_666 .
N4 Fe1 Fe2 N55 170.52(10) . .
N3 Fe1 Fe2 N55 80.20(9) . .
Fe2 Fe1 Fe2 N55 -10.75(8) 7_666 .
Fe3 Fe1 Fe2 N55 -66.43(8) 7_666 .
Fe3 Fe1 Fe2 N55 43.56(8) . .
N44 Fe1 Fe2 N5 168.49(6) . .
N55 Fe1 Fe2 N5 -102.83(9) 7_666 .
N4 Fe1 Fe2 N5 89.00(7) . .
N3 Fe1 Fe2 N5 -1.31(6) . .
Fe2 Fe1 Fe2 N5 -92.27(4) 7_666 .
Fe3 Fe1 Fe2 N5 -147.95(4) 7_666 .
Fe3 Fe1 Fe2 N5 -37.95(4) . .
N44 Fe1 Fe2 N33 -9.01(7) . 7_666
N55 Fe1 Fe2 N33 79.67(9) 7_666 7_666
N4 Fe1 Fe2 N33 -88.50(7) . 7_666
N3 Fe1 Fe2 N33 -178.81(6) . 7_666
Fe2 Fe1 Fe2 N33 90.23(5) 7_666 7_666
Fe3 Fe1 Fe2 N33 34.55(5) 7_666 7_666
Fe3 Fe1 Fe2 N33 144.55(5) . 7_666
N44 Fe1 Fe2 N4 79.49(7) . .
N55 Fe1 Fe2 N4 168.17(9) 7_666 .
N3 Fe1 Fe2 N4 -90.32(7) . .
Fe2 Fe1 Fe2 N4 178.73(6) 7_666 .
Fe3 Fe1 Fe2 N4 123.05(6) 7_666 .
Fe3 Fe1 Fe2 N4 -126.95(6) . .
N44 Fe1 Fe2 Fe3 -43.57(5) . 7_666
N55 Fe1 Fe2 Fe3 45.12(7) 7_666 7_666
N4 Fe1 Fe2 Fe3 -123.05(6) . 7_666
N3 Fe1 Fe2 Fe3 146.63(5) . 7_666
Fe2 Fe1 Fe2 Fe3 55.676(11) 7_666 7_666
Fe3 Fe1 Fe2 Fe3 109.995(13) . 7_666
N44 Fe1 Fe2 Fe1 -99.24(5) . 7_666
N55 Fe1 Fe2 Fe1 -10.56(7) 7_666 7_666
N4 Fe1 Fe2 Fe1 -178.73(6) . 7_666
N3 Fe1 Fe2 Fe1 90.95(5) . 7_666
Fe2 Fe1 Fe2 Fe1 0.0 7_666 7_666
Fe3 Fe1 Fe2 Fe1 -55.677(10) 7_666 7_666
Fe3 Fe1 Fe2 Fe1 54.317(10) . 7_666
N44 Fe1 Fe2 Fe3 -153.56(5) . .
N55 Fe1 Fe2 Fe3 -64.88(7) 7_666 .
N4 Fe1 Fe2 Fe3 126.95(6) . .
N3 Fe1 Fe2 Fe3 36.64(4) . .
Fe2 Fe1 Fe2 Fe3 -54.319(10) 7_666 .
Fe3 Fe1 Fe2 Fe3 -109.995(13) 7_666 .
C36 N33 Fe3 N3 -11.63(13) . .
Fe2 N33 Fe3 N3 100.36(6) 7_666 .
C36 N33 Fe3 N44 160.03(13) . 7_666
Fe2 N33 Fe3 N44 -87.98(6) 7_666 7_666
C36 N33 Fe3 N5 60.9(3) . .
Fe2 N33 Fe3 N5 172.9(2) 7_666 .
C36 N33 Fe3 Fe2 -111.99(14) . 7_666
C36 N33 Fe3 Fe2 -98.94(13) . .
Fe2 N33 Fe3 Fe2 13.05(9) 7_666 .
C36 N33 Fe3 Fe1 -152.05(12) . 7_666
Fe2 N33 Fe3 Fe1 -40.06(4) 7_666 7_666
C36 N33 Fe3 Fe1 -61.66(13) . .
Fe2 N33 Fe3 Fe1 50.33(4) 7_666 .
C31 N3 Fe3 N33 10.27(12) . .
C3 N3 Fe3 N33 150.03(16) . .
Fe1 N3 Fe3 N33 -100.02(6) . .
C31 N3 Fe3 N44 -31.4(4) . 7_666
C3 N3 Fe3 N44 108.4(3) . 7_666
Fe1 N3 Fe3 N44 -141.7(3) . 7_666
C31 N3 Fe3 N5 -155.84(12) . .
C3 N3 Fe3 N5 -16.08(16) . .
Fe1 N3 Fe3 N5 93.88(6) . .
C31 N3 Fe3 Fe2 63.34(12) . 7_666
C3 N3 Fe3 Fe2 -156.90(15) . 7_666
Fe1 N3 Fe3 Fe2 -46.95(4) . 7_666
C31 N3 Fe3 Fe2 151.94(12) . .
C3 N3 Fe3 Fe2 -68.30(15) . .
Fe1 N3 Fe3 Fe2 41.65(4) . .
C31 N3 Fe3 Fe1 105.46(12) . 7_666
C3 N3 Fe3 Fe1 -114.78(15) . 7_666
Fe1 N3 Fe3 Fe1 -4.83(9) . 7_666
C31 N3 Fe3 Fe1 110.29(13) . .
C3 N3 Fe3 Fe1 -109.95(17) . .
C51 N5 Fe3 N33 88.0(3) . .
C5 N5 Fe3 N33 -41.0(3) . .
Fe2 N5 Fe3 N33 -164.3(2) . .
C51 N5 Fe3 N3 158.87(13) . .
C5 N5 Fe3 N3 29.82(13) . .
Fe2 N5 Fe3 N3 -93.48(6) . .
C51 N5 Fe3 N44 -10.75(14) . 7_666
C5 N5 Fe3 N44 -139.80(13) . 7_666
Fe2 N5 Fe3 N44 96.90(6) . 7_666
C51 N5 Fe3 Fe2 -101.02(13) . 7_666
C5 N5 Fe3 Fe2 129.93(11) . 7_666
Fe2 N5 Fe3 Fe2 6.64(9) . 7_666
C51 N5 Fe3 Fe2 -107.65(14) . .
C5 N5 Fe3 Fe2 123.30(14) . .
C51 N5 Fe3 Fe1 -59.63(13) . 7_666
C5 N5 Fe3 Fe1 171.33(12) . 7_666
Fe2 N5 Fe3 Fe1 48.03(4) . 7_666
C51 N5 Fe3 Fe1 -149.86(13) . .
C5 N5 Fe3 Fe1 81.09(12) . .
Fe2 N5 Fe3 Fe1 -42.20(4) . .
N55 Fe2 Fe3 N33 -109.43(9) . .
N5 Fe2 Fe3 N33 173.69(10) . .
N33 Fe2 Fe3 N33 -20.29(14) 7_666 .
N4 Fe2 Fe3 N33 83.45(9) . .
Fe3 Fe2 Fe3 N33 -10.56(8) 7_666 .
Fe1 Fe2 Fe3 N33 45.04(8) . .
Fe1 Fe2 Fe3 N33 -65.83(8) 7_666 .
N55 Fe2 Fe3 N3 168.35(6) . .
N5 Fe2 Fe3 N3 91.47(7) . .
N33 Fe2 Fe3 N3 -102.51(8) 7_666 .
N4 Fe2 Fe3 N3 1.24(6) . .
Fe3 Fe2 Fe3 N3 -92.78(5) 7_666 .
Fe1 Fe2 Fe3 N3 -37.17(5) . .
Fe1 Fe2 Fe3 N3 -148.05(5) 7_666 .
N55 Fe2 Fe3 N44 -10.91(6) . 7_666
N5 Fe2 Fe3 N44 -87.79(7) . 7_666
N33 Fe2 Fe3 N44 78.23(8) 7_666 7_666
N4 Fe2 Fe3 N44 -178.03(6) . 7_666
Fe3 Fe2 Fe3 N44 87.96(5) 7_666 7_666
Fe1 Fe2 Fe3 N44 143.56(5) . 7_666
Fe1 Fe2 Fe3 N44 32.69(5) 7_666 7_666
N55 Fe2 Fe3 N5 76.88(7) . .
N33 Fe2 Fe3 N5 166.02(9) 7_666 .
N4 Fe2 Fe3 N5 -90.23(7) . .
Fe3 Fe2 Fe3 N5 175.75(6) 7_666 .
Fe1 Fe2 Fe3 N5 -128.65(6) . .
Fe1 Fe2 Fe3 N5 120.48(6) 7_666 .
N55 Fe2 Fe3 Fe2 -98.87(5) . 7_666
N5 Fe2 Fe3 Fe2 -175.75(6) . 7_666
N33 Fe2 Fe3 Fe2 -9.73(7) 7_666 7_666
N4 Fe2 Fe3 Fe2 94.02(4) . 7_666
Fe3 Fe2 Fe3 Fe2 0.0 7_666 7_666
Fe1 Fe2 Fe3 Fe2 55.602(11) . 7_666
Fe1 Fe2 Fe3 Fe2 -55.272(10) 7_666 7_666
N55 Fe2 Fe3 Fe1 -43.60(4) . 7_666
N5 Fe2 Fe3 Fe1 -120.48(6) . 7_666
N33 Fe2 Fe3 Fe1 45.54(7) 7_666 7_666
N4 Fe2 Fe3 Fe1 149.29(4) . 7_666
Fe3 Fe2 Fe3 Fe1 55.271(10) 7_666 7_666
Fe1 Fe2 Fe3 Fe1 110.874(11) . 7_666
N55 Fe2 Fe3 Fe1 -154.47(5) . .
N5 Fe2 Fe3 Fe1 128.65(6) . .
N33 Fe2 Fe3 Fe1 -65.33(7) 7_666 .
N4 Fe2 Fe3 Fe1 38.41(4) . .
Fe3 Fe2 Fe3 Fe1 -55.603(11) 7_666 .
Fe1 Fe2 Fe3 Fe1 -110.874(11) 7_666 .
N44 Fe1 Fe3 N33 -109.77(9) . .
N55 Fe1 Fe3 N33 -10.54(7) 7_666 .
N4 Fe1 Fe3 N33 164.96(7) . .
N3 Fe1 Fe3 N33 76.58(7) . .
Fe2 Fe1 Fe3 N33 -154.06(5) . .
Fe2 Fe1 Fe3 N33 -46.09(5) 7_666 .
Fe3 Fe1 Fe3 N33 -100.38(5) 7_666 .
N44 Fe1 Fe3 N3 173.65(10) . .
N55 Fe1 Fe3 N3 -87.12(8) 7_666 .
N4 Fe1 Fe3 N3 88.38(7) . .
Fe2 Fe1 Fe3 N3 129.36(6) . .
Fe2 Fe1 Fe3 N3 -122.68(6) 7_666 .
Fe3 Fe1 Fe3 N3 -176.96(6) 7_666 .
N44 Fe1 Fe3 N44 -18.08(14) . 7_666
N55 Fe1 Fe3 N44 81.15(9) 7_666 7_666
N4 Fe1 Fe3 N44 -103.36(8) . 7_666
N3 Fe1 Fe3 N44 168.27(9) . 7_666
Fe2 Fe1 Fe3 N44 -62.37(7) . 7_666
Fe2 Fe1 Fe3 N44 45.59(7) 7_666 7_666
Fe3 Fe1 Fe3 N44 -8.70(7) 7_666 7_666
N44 Fe1 Fe3 N5 82.52(9) . .
N55 Fe1 Fe3 N5 -178.25(7) 7_666 .
N4 Fe1 Fe3 N5 -2.75(6) . .
N3 Fe1 Fe3 N5 -91.13(7) . .
Fe2 Fe1 Fe3 N5 38.23(4) . .
Fe2 Fe1 Fe3 N5 146.19(5) 7_666 .
Fe3 Fe1 Fe3 N5 91.90(5) 7_666 .
N44 Fe1 Fe3 Fe2 -63.67(8) . 7_666
N55 Fe1 Fe3 Fe2 35.56(5) 7_666 7_666
N4 Fe1 Fe3 Fe2 -148.94(5) . 7_666
N3 Fe1 Fe3 Fe2 122.68(6) . 7_666
Fe2 Fe1 Fe3 Fe2 -107.960(12) . 7_666
Fe3 Fe1 Fe3 Fe2 -54.287(10) 7_666 7_666
N44 Fe1 Fe3 Fe2 44.29(8) . .
N55 Fe1 Fe3 Fe2 143.52(5) 7_666 .
N4 Fe1 Fe3 Fe2 -40.98(5) . .
N3 Fe1 Fe3 Fe2 -129.36(6) . .
Fe2 Fe1 Fe3 Fe2 107.960(12) 7_666 .
Fe3 Fe1 Fe3 Fe2 53.673(11) 7_666 .
N44 Fe1 Fe3 Fe1 -9.38(7) . 7_666
N55 Fe1 Fe3 Fe1 89.85(5) 7_666 7_666
N4 Fe1 Fe3 Fe1 -94.66(5) . 7_666
N3 Fe1 Fe3 Fe1 176.97(6) . 7_666
Fe2 Fe1 Fe3 Fe1 -53.672(11) . 7_666
Fe2 Fe1 Fe3 Fe1 54.288(10) 7_666 7_666
Fe3 Fe1 Fe3 Fe1 0.0 7_666 7_666
N1S C1S C2S C3S 171.0(4) . .
C1S C2S C3S C4S 167.7(5) . .
N1S C5S C6S C7S 178.2(5) . .
C5S C6S C7S C8S 165.9(7) . .
N1S C9S C10S C11S -177.1(4) . .
C9S C10S C11S C12S -170.3(5) . .
N1S C13S C14S C15S 177.1(6) . .
C13S C14S C15S C16S -161.6(7) . .
C2S C1S N1S C1S 43.9(4) . 2_656
C2S C1S N1S C5S -50.7(5) . .
C2S C1S N1S C5S 150.6(5) . 2_656
C2S C1S N1S C13S -100.8(4) . 2_656
C2S C1S N1S C13S -174.3(4) . .
C2S C1S N1S C9S 69.6(4) . .
C2S C1S N1S C9S 10.5(4) . 2_656
C6S C5S N1S C1S -54.9(7) . .
C6S C5S N1S C1S 152.0(6) . 2_656
C6S C5S N1S C5S 43.8(6) . 2_656
C6S C5S N1S C13S 12.0(6) . 2_656
C6S C5S N1S C13S 71.0(6) . .
C6S C5S N1S C9S -179.2(6) . .
C6S C5S N1S C9S -94.7(6) . 2_656
C14S C13S N1S C1S -53.2(7) . .
C14S C13S N1S C1S 112.0(7) . 2_656
C14S C13S N1S C5S 176.5(6) . .
C14S C13S N1S C5S -14.1(6) . 2_656
C14S C13S N1S C13S -135.8(7) . 2_656
C14S C13S N1S C9S 67.3(7) . .
C14S C13S N1S C9S -44.0(10) . 2_656
C10S C9S N1S C1S 178.0(4) . .
C10S C9S N1S C1S -16.2(4) . 2_656
C10S C9S N1S C5S -53.3(5) . .
C10S C9S N1S C5S 113.5(5) . 2_656
C10S C9S N1S C13S -28.0(9) . 2_656
C10S C9S N1S C13S 57.9(5) . .
C10S C9S N1S C9S -143.0(5) . 2_656
