#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:24:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133452.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_4133452
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            'C110 H152 Fe6 N18'
_chemical_formula_weight         2061.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.563(3)
_cell_angle_beta                 103.823(3)
_cell_angle_gamma                117.557(3)
_cell_formula_units_Z            1
_cell_length_a                   13.945(3)
_cell_length_b                   14.132(3)
_cell_length_c                   15.316(3)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      49.924
_cell_measurement_theta_min      4.873
_cell_volume                     2521.8(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1544
_diffrn_reflns_av_sigmaI/netI    0.1969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25401
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8955
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4628
_reflns_number_total             8955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b10181_si_002.cif
_cod_data_source_block           rhs301_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        2521.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4133452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.3651(5) 0.4131(5) 0.1022(4) 0.0214(15) Uani 1 1 d . . .
H1A H 0.3607 0.3442 0.0770 0.032 Uiso 1 1 calc R . .
H1B H 0.4221 0.4738 0.0843 0.032 Uiso 1 1 calc R . .
H1C H 0.2904 0.4071 0.0774 0.032 Uiso 1 1 calc R . .
C2 C 0.3998(4) 0.4354(4) 0.2083(4) 0.0145(14) Uani 1 1 d . . .
C3 C 0.3220(5) 0.3294(4) 0.2306(4) 0.0153(14) Uani 1 1 d . . .
H3A H 0.2435 0.2993 0.1879 0.018 Uiso 1 1 calc R . .
H3B H 0.3465 0.2756 0.2173 0.018 Uiso 1 1 calc R . .
C4 C 0.3824(5) 0.5310(4) 0.2409(4) 0.0186(14) Uani 1 1 d . . .
H4A H 0.4117 0.5865 0.2049 0.022 Uiso 1 1 calc R . .
H4B H 0.2993 0.5025 0.2250 0.022 Uiso 1 1 calc R . .
C5 C 0.5252(5) 0.4675(4) 0.2414(4) 0.0193(15) Uani 1 1 d . . .
H5A H 0.5359 0.4180 0.1994 0.023 Uiso 1 1 calc R . .
H5B H 0.5708 0.5430 0.2346 0.023 Uiso 1 1 calc R . .
C31 C 0.2216(5) 0.2427(4) 0.3347(4) 0.0161(14) Uani 1 1 d . . .
C32 C 0.1567(5) 0.1417(4) 0.2699(4) 0.0163(14) Uani 1 1 d . . .
H32 H 0.1747 0.1330 0.2147 0.020 Uiso 1 1 calc R . .
C33 C 0.0654(5) 0.0524(4) 0.2847(4) 0.0176(14) Uani 1 1 d . . .
H33 H 0.0238 -0.0167 0.2409 0.021 Uiso 1 1 calc R . .
C34 C 0.0364(5) 0.0655(4) 0.3628(4) 0.0196(15) Uani 1 1 d . . .
H34 H -0.0255 0.0055 0.3730 0.023 Uiso 1 1 calc R . .
C35 C 0.0970(4) 0.1661(4) 0.4266(4) 0.0177(14) Uani 1 1 d . . .
H35 H 0.0756 0.1741 0.4800 0.021 Uiso 1 1 calc R . .
C36 C 0.1900(5) 0.2569(4) 0.4143(4) 0.0165(14) Uani 1 1 d . . .
C41 C 0.4417(5) 0.6898(4) 0.3569(4) 0.0141(13) Uani 1 1 d . . .
C42 C 0.3780(5) 0.7230(5) 0.2961(4) 0.0198(15) Uani 1 1 d . . .
H42 H 0.3225 0.6725 0.2397 0.024 Uiso 1 1 calc R . .
C43 C 0.3948(5) 0.8294(5) 0.3167(4) 0.0236(15) Uani 1 1 d . . .
H43 H 0.3515 0.8508 0.2739 0.028 Uiso 1 1 calc R . .
C44 C 0.4731(5) 0.9025(5) 0.3978(4) 0.0201(15) Uani 1 1 d . . .
H44 H 0.4839 0.9745 0.4120 0.024 Uiso 1 1 calc R . .
C45 C 0.5368(5) 0.8710(5) 0.4597(4) 0.0178(14) Uani 1 1 d . . .
H45 H 0.5907 0.9221 0.5163 0.021 Uiso 1 1 calc R . .
C46 C 0.5240(5) 0.7670(4) 0.4412(4) 0.0141(13) Uani 1 1 d . . .
C51 C 0.6778(4) 0.4668(4) 0.3541(4) 0.0161(14) Uani 1 1 d . . .
C52 C 0.7502(5) 0.5032(4) 0.3002(4) 0.0178(14) Uani 1 1 d . . .
H52 H 0.7280 0.5271 0.2470 0.021 Uiso 1 1 calc R . .
C53 C 0.8544(5) 0.5050(4) 0.3230(4) 0.0206(15) Uani 1 1 d . . .
H53 H 0.9026 0.5314 0.2860 0.025 Uiso 1 1 calc R . .
C54 C 0.8877(5) 0.4687(4) 0.3986(4) 0.0220(15) Uani 1 1 d . . .
H54 H 0.9586 0.4700 0.4141 0.026 Uiso 1 1 calc R . .
C55 C 0.8155(4) 0.4298(4) 0.4524(4) 0.0156(14) Uani 1 1 d . . .
H55 H 0.8375 0.4033 0.5038 0.019 Uiso 1 1 calc R . .
C56 C 0.7129(5) 0.4292(4) 0.4325(4) 0.0155(14) Uani 1 1 d . . .
N3 N 0.3177(4) 0.3374(3) 0.3263(3) 0.0132(11) Uani 1 1 d . . .
N4 N 0.4358(4) 0.5866(3) 0.3389(3) 0.0120(11) Uani 1 1 d . . .
N5 N 0.5729(4) 0.4643(3) 0.3381(3) 0.0132(11) Uani 1 1 d . . .
N33 N 0.2542(3) 0.3599(3) 0.4760(3) 0.0129(11) Uani 1 1 d . . .
H33A H 0.2122 0.3808 0.5037 0.015 Uiso 1 1 calc R . .
N44 N 0.5908(4) 0.7341(3) 0.4982(3) 0.0132(11) Uani 1 1 d . . .
H44A H 0.6653 0.7902 0.5295 0.016 Uiso 1 1 calc R . .
N55 N 0.6383(4) 0.3938(3) 0.4848(3) 0.0153(12) Uani 1 1 d . . .
H55A H 0.6347 0.3353 0.5098 0.018 Uiso 1 1 calc R . .
Fe1 Fe 0.36591(7) 0.48115(6) 0.42581(6) 0.0127(2) Uani 1 1 d . . .
Fe2 Fe 0.57783(7) 0.58981(6) 0.43437(6) 0.0128(2) Uani 1 1 d . . .
Fe3 Fe 0.48142(6) 0.38097(6) 0.42421(6) 0.0126(2) Uani 1 1 d . . .
C90A C 0.7022(5) 0.1983(5) 0.2516(4) 0.0242(15) Uani 1 1 d . . .
H90A H 0.7062 0.2425 0.2049 0.029 Uiso 1 1 calc R . .
H90B H 0.7343 0.2493 0.3134 0.029 Uiso 1 1 calc R . .
C90B C 0.7778(5) 0.0826(4) 0.3197(4) 0.0225(15) Uani 1 1 d . . .
H90C H 0.7017 0.0155 0.3016 0.027 Uiso 1 1 calc R . .
H90D H 0.8340 0.0585 0.3189 0.027 Uiso 1 1 calc R . .
C90C C 0.9003(5) 0.2409(4) 0.2659(4) 0.0209(15) Uani 1 1 d . . .
H90E H 0.9229 0.2938 0.3245 0.025 Uiso 1 1 calc R . .
H90F H 0.9508 0.2090 0.2757 0.025 Uiso 1 1 calc R . .
C90D C 0.7308(5) 0.0709(5) 0.1518(4) 0.0225(15) Uani 1 1 d . . .
H90G H 0.6555 0.0078 0.1461 0.027 Uiso 1 1 calc R . .
H90H H 0.7180 0.1101 0.1041 0.027 Uiso 1 1 calc R . .
C91A C 0.5761(5) 0.1163(4) 0.2360(4) 0.0227(15) Uani 1 1 d . . .
H91A H 0.5358 0.0831 0.1689 0.027 Uiso 1 1 calc R . .
H91B H 0.5703 0.0565 0.2671 0.027 Uiso 1 1 calc R . .
C91B C 0.8055(5) 0.1413(5) 0.4178(4) 0.0255(16) Uani 1 1 d . . .
H91C H 0.8759 0.2139 0.4339 0.031 Uiso 1 1 calc R . .
H91D H 0.7425 0.1538 0.4224 0.031 Uiso 1 1 calc R . .
C91C C 0.9219(5) 0.3041(5) 0.1911(4) 0.0266(16) Uani 1 1 d . . .
H91E H 0.8842 0.3489 0.1886 0.032 Uiso 1 1 calc R . .
H91F H 0.8896 0.2520 0.1299 0.032 Uiso 1 1 calc R . .
C91D C 0.8051(5) 0.0265(5) 0.1305(4) 0.0253(16) Uani 1 1 d . . .
H91G H 0.8839 0.0883 0.1441 0.030 Uiso 1 1 calc R . .
H91H H 0.8080 -0.0234 0.1708 0.030 Uiso 1 1 calc R . .
C92A C 0.5196(5) 0.1723(5) 0.2737(5) 0.0290(17) Uani 1 1 d . . .
H92A H 0.5275 0.2332 0.2436 0.035 Uiso 1 1 calc R . .
H92B H 0.5595 0.2043 0.3410 0.035 Uiso 1 1 calc R . .
C92B C 0.8223(5) 0.0754(5) 0.4851(4) 0.0261(16) Uani 1 1 d . . .
H92C H 0.8892 0.0681 0.4837 0.031 Uiso 1 1 calc R . .
H92D H 0.7544 0.0006 0.4654 0.031 Uiso 1 1 calc R . .
C92C C 1.0521(5) 0.3797(5) 0.2135(4) 0.0246(16) Uani 1 1 d . . .
H92E H 1.0883 0.3337 0.2168 0.029 Uiso 1 1 calc R . .
H92F H 1.0658 0.4158 0.1619 0.029 Uiso 1 1 calc R . .
C92D C 0.7599(5) -0.0351(5) 0.0303(4) 0.0305(17) Uani 1 1 d . . .
H92G H 0.7555 0.0144 -0.0100 0.037 Uiso 1 1 calc R . .
H92H H 0.6817 -0.0977 0.0171 0.037 Uiso 1 1 calc R . .
C93A C 0.3944(5) 0.0943(5) 0.2576(4) 0.0274(16) Uani 1 1 d . . .
H93A H 0.3551 0.0602 0.1912 0.041 Uiso 1 1 calc R . .
H93B H 0.3606 0.1351 0.2798 0.041 Uiso 1 1 calc R . .
H93C H 0.3864 0.0371 0.2914 0.041 Uiso 1 1 calc R . .
C93B C 0.8407(6) 0.1272(6) 0.5835(5) 0.044(2) Uani 1 1 d . . .
H93D H 0.7730 0.1311 0.5860 0.067 Uiso 1 1 calc R . .
H93E H 0.9075 0.2015 0.6033 0.067 Uiso 1 1 calc R . .
H93F H 0.8535 0.0824 0.6248 0.067 Uiso 1 1 calc R . .
C93C C 1.1094(5) 0.4675(5) 0.3028(4) 0.0276(16) Uani 1 1 d . . .
H93G H 1.0705 0.5102 0.3024 0.041 Uiso 1 1 calc R . .
H93H H 1.1896 0.5164 0.3088 0.041 Uiso 1 1 calc R . .
H93I H 1.1053 0.4328 0.3553 0.041 Uiso 1 1 calc R . .
C93D C 0.8356(5) -0.0782(5) 0.0077(4) 0.0365(18) Uani 1 1 d . . .
H93J H 0.8049 -0.1157 -0.0581 0.055 Uiso 1 1 calc R . .
H93K H 0.8371 -0.1301 0.0454 0.055 Uiso 1 1 calc R . .
H93L H 0.9133 -0.0166 0.0214 0.055 Uiso 1 1 calc R . .
N90 N 0.7774(4) 0.1483(4) 0.2466(3) 0.0222(12) Uani 1 1 d . . .
C80A C 0.8130(6) 0.7603(8) 0.2644(9) 0.0266(10) Uani 0.512(11) 1 d PGU A 1
H80A H 0.8814 0.7600 0.2922 0.032 Uiso 0.512(11) 1 calc PR A 1
C81A C 0.7622(8) 0.7925(9) 0.3196(5) 0.0266(10) Uani 0.512(11) 1 d PGU A 1
H81A H 0.7959 0.8141 0.3851 0.032 Uiso 0.512(11) 1 calc PR A 1
C82A C 0.6620(8) 0.7929(9) 0.2790(6) 0.0266(10) Uani 0.512(11) 1 d PGU A 1
H82A H 0.6273 0.8149 0.3167 0.032 Uiso 0.512(11) 1 calc PR A 1
C83A C 0.6126(7) 0.7612(9) 0.1832(7) 0.0266(10) Uani 0.512(11) 1 d PGU A 1
H83A H 0.5442 0.7615 0.1554 0.032 Uiso 0.512(11) 1 calc PR A 1
C84A C 0.6634(10) 0.7291(8) 0.1280(4) 0.0266(10) Uani 0.512(11) 1 d PGU A 1
H84A H 0.6297 0.7074 0.0625 0.032 Uiso 0.512(11) 1 calc PR A 1
C85A C 0.7636(10) 0.7286(8) 0.1686(8) 0.0266(10) Uani 0.512(11) 1 d PGU A 1
H85A H 0.7983 0.7066 0.1309 0.032 Uiso 0.512(11) 1 calc PR A 1
C84D C 0.6347(8) 0.7538(9) 0.1663(6) 0.0266(10) Uani 0.488(11) 1 d PGU A 2
H84D H 0.5727 0.7481 0.1191 0.032 Uiso 0.488(11) 1 calc PR A 2
C85D C 0.7133(12) 0.7309(8) 0.1427(6) 0.0266(10) Uani 0.488(11) 1 d PGU A 2
H85D H 0.7050 0.7096 0.0794 0.032 Uiso 0.488(11) 1 calc PR A 2
C80D C 0.8040(9) 0.7392(9) 0.2118(10) 0.0266(10) Uani 0.488(11) 1 d PGU A 2
H80D H 0.8578 0.7235 0.1956 0.032 Uiso 0.488(11) 1 calc PR A 2
C81D C 0.8161(6) 0.7704(9) 0.3044(8) 0.0266(10) Uani 0.488(11) 1 d PGU A 2
H81D H 0.8781 0.7761 0.3516 0.032 Uiso 0.488(11) 1 calc PR A 2
C82D C 0.7375(9) 0.7933(9) 0.3280(4) 0.0266(10) Uani 0.488(11) 1 d PGU A 2
H82D H 0.7457 0.8146 0.3913 0.032 Uiso 0.488(11) 1 calc PR A 2
C83D C 0.6468(8) 0.7850(10) 0.2589(7) 0.0266(10) Uani 0.488(11) 1 d PGU A 2
H83D H 0.5930 0.8006 0.2750 0.032 Uiso 0.488(11) 1 calc PR A 2
C80B C 1.0224(6) 0.2692(6) 0.9755(5) 0.048(2) Uani 1 1 d . . .
H80B H 1.0604 0.2586 1.0307 0.057 Uiso 1 1 calc R . .
C81B C 0.9498(7) 0.1805(7) 0.9064(6) 0.054(2) Uani 1 1 d . . .
H81B H 0.9367 0.1097 0.9128 0.064 Uiso 1 1 calc R . .
C82B C 0.8965(7) 0.1932(7) 0.8286(6) 0.058(2) Uani 1 1 d . . .
H82B H 0.8414 0.1308 0.7794 0.069 Uiso 1 1 calc R . .
C83B C 0.9212(7) 0.2976(7) 0.8189(6) 0.054(2) Uani 1 1 d . . .
H83B H 0.8889 0.3087 0.7615 0.065 Uiso 1 1 calc R . .
C84B C 0.9936(7) 0.3845(7) 0.8941(6) 0.058(2) Uani 1 1 d . . .
H84B H 1.0070 0.4559 0.8896 0.069 Uiso 1 1 calc R . .
N80B N 1.0461(6) 0.3721(5) 0.9738(4) 0.061(2) Uani 1 1 d . . .
C80C C 1.4256(8) 0.7269(8) 0.9576(5) 0.057(2) Uani 1 1 d . . .
H80C H 1.4770 0.7230 0.9284 0.068 Uiso 1 1 calc R . .
C81C C 1.3356(10) 0.6298(8) 0.9625(6) 0.076(3) Uani 1 1 d . . .
H81C H 1.3180 0.5595 0.9314 0.092 Uiso 1 1 calc R . .
C82C C 1.2742(9) 0.6431(9) 1.0154(7) 0.079(3) Uani 1 1 d . . .
H82C H 1.2160 0.5805 1.0267 0.095 Uiso 1 1 calc R . .
C83C C 1.2956(10) 0.7416(12) 1.0506(7) 0.085(3) Uani 1 1 d . . .
H83C H 1.2491 0.7503 1.0833 0.102 Uiso 1 1 calc R . .
C84C C 1.3819(9) 0.8292(8) 1.0406(7) 0.077(3) Uani 1 1 d . . .
H84C H 1.3998 0.8998 1.0714 0.093 Uiso 1 1 calc R . .
N80C N 1.4418(6) 0.8241(6) 0.9923(5) 0.064(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 113.4(5) . .
C3 C2 C1 106.4(4) . .
C5 C2 C1 105.6(4) . .
C3 C2 C4 112.7(4) . .
C5 C2 C4 111.7(5) . .
C1 C2 C4 106.2(5) . .
N3 C3 C2 116.6(4) . .
N3 C3 H3A 108.1 . .
C2 C3 H3A 108.1 . .
N3 C3 H3B 108.1 . .
C2 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
N4 C4 C2 117.0(5) . .
N4 C4 H4A 108.0 . .
C2 C4 H4A 108.0 . .
N4 C4 H4B 108.0 . .
C2 C4 H4B 108.0 . .
H4A C4 H4B 107.3 . .
N5 C5 C2 117.0(4) . .
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 118.9(5) . .
C32 C31 N3 125.1(5) . .
C36 C31 N3 116.0(5) . .
C31 C32 C33 121.3(5) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 119.6(5) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 120.1(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 121.6(5) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
N33 C36 C35 124.2(5) . .
N33 C36 C31 117.5(5) . .
C35 C36 C31 118.3(5) . .
C42 C41 N4 124.8(5) . .
C42 C41 C46 118.2(5) . .
N4 C41 C46 116.9(5) . .
C41 C42 C43 121.1(6) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C44 C43 C42 120.3(6) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 119.5(6) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C46 C45 C44 121.9(6) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C45 C46 N44 123.9(5) . .
C45 C46 C41 118.9(5) . .
N44 C46 C41 117.1(5) . .
C52 C51 N5 125.6(5) . .
C52 C51 C56 117.7(5) . .
N5 C51 C56 116.6(5) . .
C53 C52 C51 121.4(5) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C54 C53 C52 120.5(5) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C53 C54 C55 119.0(6) . .
C53 C54 H54 120.5 . .
C55 C54 H54 120.5 . .
C56 C55 C54 121.6(5) . .
C56 C55 H55 119.2 . .
C54 C55 H55 119.2 . .
C55 C56 N55 124.4(5) . .
C55 C56 C51 119.7(5) . .
N55 C56 C51 115.9(5) . .
C31 N3 C3 112.5(4) . .
C31 N3 Fe1 111.2(3) . .
C3 N3 Fe1 127.7(3) . .
C31 N3 Fe3 114.6(3) . .
C3 N3 Fe3 110.9(3) . .
Fe1 N3 Fe3 74.01(14) . .
C41 N4 C4 112.1(4) . .
C41 N4 Fe2 110.7(3) . .
C4 N4 Fe2 127.1(3) . .
C41 N4 Fe1 115.0(3) . .
C4 N4 Fe1 112.5(3) . .
Fe2 N4 Fe1 74.21(14) . .
C51 N5 C5 112.2(4) . .
C51 N5 Fe3 112.3(3) . .
C5 N5 Fe3 127.5(3) . .
C51 N5 Fe2 114.2(3) . .
C5 N5 Fe2 110.1(3) . .
Fe3 N5 Fe2 74.50(14) . .
C36 N33 Fe1 113.9(3) . .
C36 N33 Fe2 119.6(3) . 2_666
Fe1 N33 Fe2 74.58(14) . 2_666
C36 N33 H33A 114.3 . .
Fe1 N33 H33A 114.3 . .
Fe2 N33 H33A 114.3 2_666 .
C46 N44 Fe2 113.4(4) . .
C46 N44 Fe3 120.0(3) . 2_666
Fe2 N44 Fe3 74.94(14) . 2_666
C46 N44 H44A 114.2 . .
Fe2 N44 H44A 114.2 . .
Fe3 N44 H44A 114.2 2_666 .
C56 N55 Fe3 114.1(4) . .
C56 N55 Fe1 117.3(3) . 2_666
Fe3 N55 Fe1 74.40(14) . 2_666
C56 N55 H55A 115.0 . .
Fe3 N55 H55A 115.0 . .
Fe1 N55 H55A 115.0 2_666 .
N33 Fe1 N3 79.40(17) . .
N33 Fe1 N4 162.78(17) . .
N3 Fe1 N4 92.21(16) . .
N33 Fe1 N55 90.53(16) . 2_666
N3 Fe1 N55 163.34(17) . 2_666
N4 Fe1 N55 93.82(16) . 2_666
N33 Fe1 Fe2 53.97(12) . 2_666
N3 Fe1 Fe2 94.48(13) . 2_666
N4 Fe1 Fe2 142.53(13) . 2_666
N55 Fe1 Fe2 90.15(13) 2_666 2_666
N33 Fe1 Fe3 101.90(13) . 2_666
N3 Fe1 Fe3 143.64(13) . 2_666
N4 Fe1 Fe3 93.79(12) . 2_666
N55 Fe1 Fe3 51.29(12) 2_666 2_666
Fe2 Fe1 Fe3 60.64(3) 2_666 2_666
N33 Fe1 Fe2 142.70(13) . .
N3 Fe1 Fe2 97.32(11) . .
N4 Fe1 Fe2 52.82(12) . .
N55 Fe1 Fe2 98.70(12) 2_666 .
Fe2 Fe1 Fe2 89.74(4) 2_666 .
Fe3 Fe1 Fe2 59.59(3) 2_666 .
N33 Fe1 Fe3 90.51(12) . .
N3 Fe1 Fe3 53.72(12) . .
N4 Fe1 Fe3 96.63(12) . .
N55 Fe1 Fe3 140.47(13) 2_666 .
Fe2 Fe1 Fe3 59.53(3) 2_666 .
Fe3 Fe1 Fe3 89.96(4) 2_666 .
Fe2 Fe1 Fe3 59.89(3) . .
N44 Fe2 N4 79.50(17) . .
N44 Fe2 N33 89.99(17) . 2_666
N4 Fe2 N33 163.34(16) . 2_666
N44 Fe2 N5 163.98(16) . .
N4 Fe2 N5 92.91(17) . .
N33 Fe2 N5 93.91(17) 2_666 .
N44 Fe2 Fe3 53.25(11) . 2_666
N4 Fe2 Fe3 94.01(12) . 2_666
N33 Fe2 Fe3 89.89(12) 2_666 2_666
N5 Fe2 Fe3 142.14(12) . 2_666
N44 Fe2 Fe1 101.59(13) . 2_666
N4 Fe2 Fe1 143.20(11) . 2_666
N33 Fe2 Fe1 51.46(11) 2_666 2_666
N5 Fe2 Fe1 92.95(12) . 2_666
Fe3 Fe2 Fe1 60.89(3) 2_666 2_666
N44 Fe2 Fe3 142.47(12) . .
N4 Fe2 Fe3 96.96(12) . .
N33 Fe2 Fe3 99.22(12) 2_666 .
N5 Fe2 Fe3 51.98(11) . .
Fe3 Fe2 Fe3 90.22(3) 2_666 .
Fe1 Fe2 Fe3 59.74(3) 2_666 .
N44 Fe2 Fe1 90.12(12) . .
N4 Fe2 Fe1 52.97(11) . .
N33 Fe2 Fe1 140.79(12) 2_666 .
N5 Fe2 Fe1 96.56(12) . .
Fe3 Fe2 Fe1 59.74(3) 2_666 .
Fe1 Fe2 Fe1 90.26(4) 2_666 .
Fe3 Fe2 Fe1 60.19(3) . .
N55 Fe3 N5 79.43(17) . .
N55 Fe3 N44 89.19(17) . 2_666
N5 Fe3 N44 162.70(17) . 2_666
N55 Fe3 N3 162.81(17) . .
N5 Fe3 N3 92.78(16) . .
N44 Fe3 N3 94.53(17) 2_666 .
N55 Fe3 Fe2 101.90(12) . 2_666
N5 Fe3 Fe2 143.24(12) . 2_666
N44 Fe3 Fe2 51.80(12) 2_666 2_666
N3 Fe3 Fe2 93.52(12) . 2_666
N55 Fe3 Fe1 54.30(12) . 2_666
N5 Fe3 Fe1 93.92(12) . 2_666
N44 Fe3 Fe1 89.86(13) 2_666 2_666
N3 Fe3 Fe1 142.28(12) . 2_666
Fe2 Fe3 Fe1 60.67(3) 2_666 2_666
N55 Fe3 Fe2 91.35(12) . .
N5 Fe3 Fe2 53.52(12) . .
N44 Fe3 Fe2 140.65(13) 2_666 .
N3 Fe3 Fe2 96.29(12) . .
Fe2 Fe3 Fe2 89.78(3) 2_666 .
Fe1 Fe3 Fe2 59.63(3) 2_666 .
N55 Fe3 Fe1 143.48(12) . .
N5 Fe3 Fe1 97.48(12) . .
N44 Fe3 Fe1 99.40(12) 2_666 .
N3 Fe3 Fe1 52.27(12) . .
Fe2 Fe3 Fe1 59.58(3) 2_666 .
Fe1 Fe3 Fe1 90.04(4) 2_666 .
Fe2 Fe3 Fe1 59.92(3) . .
N90 C90A C91A 115.8(5) . .
N90 C90A H90A 108.3 . .
C91A C90A H90A 108.3 . .
N90 C90A H90B 108.3 . .
C91A C90A H90B 108.3 . .
H90A C90A H90B 107.4 . .
C91B C90B N90 116.2(5) . .
C91B C90B H90C 108.2 . .
N90 C90B H90C 108.2 . .
C91B C90B H90D 108.2 . .
N90 C90B H90D 108.2 . .
H90C C90B H90D 107.4 . .
C91C C90C N90 116.0(5) . .
C91C C90C H90E 108.3 . .
N90 C90C H90E 108.3 . .
C91C C90C H90F 108.3 . .
N90 C90C H90F 108.3 . .
H90E C90C H90F 107.4 . .
C91D C90D N90 116.0(5) . .
C91D C90D H90G 108.3 . .
N90 C90D H90G 108.3 . .
C91D C90D H90H 108.3 . .
N90 C90D H90H 108.3 . .
H90G C90D H90H 107.4 . .
C92A C91A C90A 111.0(5) . .
C92A C91A H91A 109.4 . .
C90A C91A H91A 109.4 . .
C92A C91A H91B 109.4 . .
C90A C91A H91B 109.4 . .
H91A C91A H91B 108.0 . .
C92B C91B C90B 111.1(5) . .
C92B C91B H91C 109.4 . .
C90B C91B H91C 109.4 . .
C92B C91B H91D 109.4 . .
C90B C91B H91D 109.4 . .
H91C C91B H91D 108.0 . .
C90C C91C C92C 109.1(5) . .
C90C C91C H91E 109.9 . .
C92C C91C H91E 109.9 . .
C90C C91C H91F 109.9 . .
C92C C91C H91F 109.9 . .
H91E C91C H91F 108.3 . .
C92D C91D C90D 111.5(5) . .
C92D C91D H91G 109.3 . .
C90D C91D H91G 109.3 . .
C92D C91D H91H 109.3 . .
C90D C91D H91H 109.3 . .
H91G C91D H91H 108.0 . .
C91A C92A C93A 112.5(5) . .
C91A C92A H92A 109.1 . .
C93A C92A H92A 109.1 . .
C91A C92A H92B 109.1 . .
C93A C92A H92B 109.1 . .
H92A C92A H92B 107.8 . .
C91B C92B C93B 112.7(5) . .
C91B C92B H92C 109.1 . .
C93B C92B H92C 109.1 . .
C91B C92B H92D 109.1 . .
C93B C92B H92D 109.1 . .
H92C C92B H92D 107.8 . .
C93C C92C C91C 114.5(5) . .
C93C C92C H92E 108.6 . .
C91C C92C H92E 108.6 . .
C93C C92C H92F 108.6 . .
C91C C92C H92F 108.6 . .
H92E C92C H92F 107.6 . .
C91D C92D C93D 111.8(5) . .
C91D C92D H92G 109.3 . .
C93D C92D H92G 109.3 . .
C91D C92D H92H 109.3 . .
C93D C92D H92H 109.3 . .
H92G C92D H92H 107.9 . .
C92A C93A H93A 109.5 . .
C92A C93A H93B 109.5 . .
H93A C93A H93B 109.5 . .
C92A C93A H93C 109.5 . .
H93A C93A H93C 109.5 . .
H93B C93A H93C 109.5 . .
C92B C93B H93D 109.5 . .
C92B C93B H93E 109.5 . .
H93D C93B H93E 109.5 . .
C92B C93B H93F 109.5 . .
H93D C93B H93F 109.5 . .
H93E C93B H93F 109.5 . .
C92C C93C H93G 109.5 . .
C92C C93C H93H 109.5 . .
H93G C93C H93H 109.5 . .
C92C C93C H93I 109.5 . .
H93G C93C H93I 109.5 . .
H93H C93C H93I 109.5 . .
C92D C93D H93J 109.5 . .
C92D C93D H93K 109.5 . .
H93J C93D H93K 109.5 . .
C92D C93D H93L 109.5 . .
H93J C93D H93L 109.5 . .
H93K C93D H93L 109.5 . .
C90D N90 C90A 109.4(4) . .
C90D N90 C90B 108.3(4) . .
C90A N90 C90B 110.7(4) . .
C90D N90 C90C 111.7(4) . .
C90A N90 C90C 109.1(4) . .
C90B N90 C90C 107.8(4) . .
C81A C80A C85A 120.0 . .
C81A C80A H80A 120.0 . .
C85A C80A H80A 120.0 . .
C80A C81A C82A 120.0 . .
C80A C81A H81A 120.0 . .
C82A C81A H81A 120.0 . .
C83A C82A C81A 120.0 . .
C83A C82A H82A 120.0 . .
C81A C82A H82A 120.0 . .
C82A C83A C84A 120.0 . .
C82A C83A H83A 120.0 . .
C84A C83A H83A 120.0 . .
C85A C84A C83A 120.0 . .
C85A C84A H84A 120.0 . .
C83A C84A H84A 120.0 . .
C84A C85A C80A 120.0 . .
C84A C85A H85A 120.0 . .
C80A C85A H85A 120.0 . .
C85D C84D C83D 120.0 . .
C85D C84D H84D 120.0 . .
C83D C84D H84D 120.0 . .
C80D C85D C84D 120.0 . .
C80D C85D H85D 120.0 . .
C84D C85D H85D 120.0 . .
C85D C80D C81D 120.0 . .
C85D C80D H80D 120.0 . .
C81D C80D H80D 120.0 . .
C82D C81D C80D 120.0 . .
C82D C81D H81D 120.0 . .
C80D C81D H81D 120.0 . .
C83D C82D C81D 120.0 . .
C83D C82D H82D 120.0 . .
C81D C82D H82D 120.0 . .
C82D C83D C84D 120.0 . .
C82D C83D H83D 120.0 . .
C84D C83D H83D 120.0 . .
C81B C80B N80B 125.5(8) . .
C81B C80B H80B 117.3 . .
N80B C80B H80B 117.3 . .
C82B C81B C80B 118.5(8) . .
C82B C81B H81B 120.8 . .
C80B C81B H81B 120.8 . .
C81B C82B C83B 119.8(8) . .
C81B C82B H82B 120.1 . .
C83B C82B H82B 120.1 . .
C84B C83B C82B 118.3(8) . .
C84B C83B H83B 120.9 . .
C82B C83B H83B 120.9 . .
N80B C84B C83B 122.1(8) . .
N80B C84B H84B 119.0 . .
C83B C84B H84B 119.0 . .
C80B N80B C84B 115.7(7) . .
N80C C80C C81C 122.0(8) . .
N80C C80C H80C 119.0 . .
C81C C80C H80C 119.0 . .
C82C C81C C80C 115.1(9) . .
C82C C81C H81C 122.4 . .
C80C C81C H81C 122.4 . .
C83C C82C C81C 120.2(10) . .
C83C C82C H82C 119.9 . .
C81C C82C H82C 119.9 . .
C82C C83C C84C 120.0(10) . .
C82C C83C H83C 120.0 . .
C84C C83C H83C 120.0 . .
N80C C84C C83C 123.6(10) . .
N80C C84C H84C 118.2 . .
C83C C84C H84C 118.2 . .
C84C N80C C80C 118.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.536(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.520(7) .
C2 C5 1.522(7) .
C2 C4 1.538(7) .
C3 N3 1.476(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N4 1.457(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N5 1.487(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C31 C32 1.394(7) .
C31 C36 1.419(7) .
C31 N3 1.435(6) .
C32 C33 1.404(7) .
C32 H32 0.9500 .
C33 C34 1.374(7) .
C33 H33 0.9500 .
C34 C35 1.383(7) .
C34 H34 0.9500 .
C35 C36 1.410(7) .
C35 H35 0.9500 .
C36 N33 1.392(6) .
C41 C42 1.397(7) .
C41 N4 1.417(7) .
C41 C46 1.426(7) .
C42 C43 1.401(8) .
C42 H42 0.9500 .
C43 C44 1.365(8) .
C43 H43 0.9500 .
C44 C45 1.390(7) .
C44 H44 0.9500 .
C45 C46 1.387(7) .
C45 H45 0.9500 .
C46 N44 1.392(7) .
C51 C52 1.402(7) .
C51 N5 1.407(6) .
C51 C56 1.432(8) .
C52 C53 1.399(7) .
C52 H52 0.9500 .
C53 C54 1.378(8) .
C53 H53 0.9500 .
C54 C55 1.403(7) .
C54 H54 0.9500 .
C55 C56 1.385(7) .
C55 H55 0.9500 .
C56 N55 1.403(6) .
N3 Fe1 2.133(4) .
N3 Fe3 2.174(5) .
N4 Fe2 2.141(5) .
N4 Fe1 2.145(4) .
N5 Fe3 2.113(4) .
N5 Fe2 2.157(4) .
N33 Fe1 2.076(4) .
N33 Fe2 2.147(4) 2_666
N33 H33A 0.9300 .
N44 Fe2 2.082(4) .
N44 Fe3 2.122(4) 2_666
N44 H44A 0.9300 .
N55 Fe3 2.076(5) .
N55 Fe1 2.160(4) 2_666
N55 H55A 0.9300 .
Fe1 N55 2.160(4) 2_666
Fe1 Fe2 2.5590(12) 2_666
Fe1 Fe3 2.5618(12) 2_666
Fe1 Fe2 2.5855(12) .
Fe1 Fe3 2.5925(12) .
Fe2 N33 2.147(4) 2_666
Fe2 Fe3 2.5577(12) 2_666
Fe2 Fe1 2.5589(12) 2_666
Fe2 Fe3 2.5849(12) .
Fe3 N44 2.122(4) 2_666
Fe3 Fe2 2.5576(12) 2_666
Fe3 Fe1 2.5618(12) 2_666
C90A N90 1.523(7) .
C90A C91A 1.533(7) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C90B C91B 1.509(8) .
C90B N90 1.524(7) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C90C C91C 1.522(8) .
C90C N90 1.532(7) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C90D C91D 1.517(7) .
C90D N90 1.519(7) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C91A C92A 1.510(7) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C91B C92B 1.503(8) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C91C C92C 1.547(7) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C91D C92D 1.509(8) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C92A C93A 1.512(7) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C92B C93B 1.517(8) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C92C C93C 1.510(8) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C92D C93D 1.528(8) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C93A H93A 0.9800 .
C93A H93B 0.9800 .
C93A H93C 0.9800 .
C93B H93D 0.9800 .
C93B H93E 0.9800 .
C93B H93F 0.9800 .
C93C H93G 0.9800 .
C93C H93H 0.9800 .
C93C H93I 0.9800 .
C93D H93J 0.9800 .
C93D H93K 0.9800 .
C93D H93L 0.9800 .
C80A C81A 1.3900 .
C80A C85A 1.3900 .
C80A H80A 0.9500 .
C81A C82A 1.3900 .
C81A H81A 0.9500 .
C82A C83A 1.3900 .
C82A H82A 0.9500 .
C83A C84A 1.3900 .
C83A H83A 0.9500 .
C84A C85A 1.3900 .
C84A H84A 0.9500 .
C85A H85A 0.9500 .
C84D C85D 1.3900 .
C84D C83D 1.3900 .
C84D H84D 0.9500 .
C85D C80D 1.3900 .
C85D H85D 0.9500 .
C80D C81D 1.3900 .
C80D H80D 0.9500 .
C81D C82D 1.3900 .
C81D H81D 0.9500 .
C82D C83D 1.3900 .
C82D H82D 0.9500 .
C83D H83D 0.9500 .
C80B C81B 1.333(10) .
C80B N80B 1.337(9) .
C80B H80B 0.9500 .
C81B C82B 1.321(10) .
C81B H81B 0.9500 .
C82B C83B 1.384(10) .
C82B H82B 0.9500 .
C83B C84B 1.371(10) .
C83B H83B 0.9500 .
C84B N80B 1.338(9) .
C84B H84B 0.9500 .
C80C N80C 1.317(9) .
C80C C81C 1.391(11) .
C80C H80C 0.9500 .
C81C C82C 1.369(12) .
C81C H81C 0.9500 .
C82C C83C 1.309(12) .
C82C H82C 0.9500 .
C83C C84C 1.323(13) .
C83C H83C 0.9500 .
C84C N80C 1.260(10) .
C84C H84C 0.9500 .
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 79.5(6) . .
C1 C2 C3 N3 -164.8(5) . .
C4 C2 C3 N3 -48.7(6) . .
C3 C2 C4 N4 79.0(6) . .
C5 C2 C4 N4 -50.1(6) . .
C1 C2 C4 N4 -164.8(4) . .
C3 C2 C5 N5 -47.7(7) . .
C1 C2 C5 N5 -163.9(4) . .
C4 C2 C5 N5 81.0(6) . .
C36 C31 C32 C33 -3.7(8) . .
N3 C31 C32 C33 178.6(5) . .
C31 C32 C33 C34 2.4(9) . .
C32 C33 C34 C35 -0.1(9) . .
C33 C34 C35 C36 -0.6(9) . .
C34 C35 C36 N33 -180.0(5) . .
C34 C35 C36 C31 -0.8(9) . .
C32 C31 C36 N33 -177.9(5) . .
N3 C31 C36 N33 0.0(8) . .
C32 C31 C36 C35 2.9(8) . .
N3 C31 C36 C35 -179.2(5) . .
N4 C41 C42 C43 -175.6(5) . .
C46 C41 C42 C43 0.4(8) . .
C41 C42 C43 C44 -1.0(8) . .
C42 C43 C44 C45 0.5(8) . .
C43 C44 C45 C46 0.5(8) . .
C44 C45 C46 N44 175.7(5) . .
C44 C45 C46 C41 -1.0(8) . .
C42 C41 C46 C45 0.5(7) . .
N4 C41 C46 C45 176.9(5) . .
C42 C41 C46 N44 -176.4(4) . .
N4 C41 C46 N44 -0.1(7) . .
N5 C51 C52 C53 178.5(5) . .
C56 C51 C52 C53 -1.3(8) . .
C51 C52 C53 C54 1.3(8) . .
C52 C53 C54 C55 0.1(8) . .
C53 C54 C55 C56 -1.4(8) . .
C54 C55 C56 N55 -178.5(5) . .
C54 C55 C56 C51 1.3(8) . .
C52 C51 C56 C55 0.0(8) . .
N5 C51 C56 C55 -179.8(5) . .
C52 C51 C56 N55 179.8(5) . .
N5 C51 C56 N55 0.0(7) . .
C32 C31 N3 C3 16.8(8) . .
C36 C31 N3 C3 -160.8(5) . .
C32 C31 N3 Fe1 167.4(5) . .
C36 C31 N3 Fe1 -10.3(6) . .
C32 C31 N3 Fe3 -111.1(5) . .
C36 C31 N3 Fe3 71.2(5) . .
C2 C3 N3 C31 164.3(5) . .
C2 C3 N3 Fe1 19.7(7) . .
C2 C3 N3 Fe3 -65.9(5) . .
C42 C41 N4 C4 16.9(7) . .
C46 C41 N4 C4 -159.2(4) . .
C42 C41 N4 Fe2 165.0(4) . .
C46 C41 N4 Fe2 -11.1(5) . .
C42 C41 N4 Fe1 -113.3(5) . .
C46 C41 N4 Fe1 70.6(5) . .
C2 C4 N4 C41 163.8(4) . .
C2 C4 N4 Fe2 22.0(6) . .
C2 C4 N4 Fe1 -64.8(5) . .
C52 C51 N5 C5 19.7(7) . .
C56 C51 N5 C5 -160.5(5) . .
C52 C51 N5 Fe3 171.2(4) . .
C56 C51 N5 Fe3 -9.0(6) . .
C52 C51 N5 Fe2 -106.4(5) . .
C56 C51 N5 Fe2 73.4(5) . .
C2 C5 N5 C51 164.4(4) . .
C2 C5 N5 Fe3 18.3(7) . .
C2 C5 N5 Fe2 -67.2(5) . .
C35 C36 N33 Fe1 -170.0(4) . .
C31 C36 N33 Fe1 10.8(6) . .
C35 C36 N33 Fe2 104.8(6) . 2_666
C31 C36 N33 Fe2 -74.4(6) . 2_666
C45 C46 N44 Fe2 -165.1(4) . .
C41 C46 N44 Fe2 11.7(6) . .
C45 C46 N44 Fe3 109.3(5) . 2_666
C41 C46 N44 Fe3 -73.8(5) . 2_666
C55 C56 N55 Fe3 -171.0(4) . .
C51 C56 N55 Fe3 9.2(6) . .
C55 C56 N55 Fe1 104.8(5) . 2_666
C51 C56 N55 Fe1 -75.0(5) . 2_666
C36 N33 Fe1 N3 -12.5(4) . .
Fe2 N33 Fe1 N3 103.55(16) 2_666 .
C36 N33 Fe1 N4 49.4(7) . .
Fe2 N33 Fe1 N4 165.4(5) 2_666 .
C36 N33 Fe1 N55 154.2(4) . 2_666
Fe2 N33 Fe1 N55 -89.80(15) 2_666 2_666
C36 N33 Fe1 Fe2 -116.0(4) . 2_666
C36 N33 Fe1 Fe3 -155.4(3) . 2_666
Fe2 N33 Fe1 Fe3 -39.38(11) 2_666 2_666
C36 N33 Fe1 Fe2 -100.6(4) . .
Fe2 N33 Fe1 Fe2 15.4(3) 2_666 .
C36 N33 Fe1 Fe3 -65.3(4) . .
Fe2 N33 Fe1 Fe3 50.69(9) 2_666 .
C31 N3 Fe1 N33 12.1(3) . .
C3 N3 Fe1 N33 157.1(4) . .
Fe3 N3 Fe1 N33 -98.55(16) . .
C31 N3 Fe1 N4 -152.7(4) . .
C3 N3 Fe1 N4 -7.8(4) . .
Fe3 N3 Fe1 N4 96.60(15) . .
C31 N3 Fe1 N55 -41.5(8) . 2_666
C3 N3 Fe1 N55 103.4(7) . 2_666
Fe3 N3 Fe1 N55 -152.2(5) . 2_666
C31 N3 Fe1 Fe2 64.2(3) . 2_666
C3 N3 Fe1 Fe2 -150.9(4) . 2_666
Fe3 N3 Fe1 Fe2 -46.49(9) . 2_666
C31 N3 Fe1 Fe3 107.8(3) . 2_666
C3 N3 Fe1 Fe3 -107.2(4) . 2_666
Fe3 N3 Fe1 Fe3 -2.8(2) . 2_666
C31 N3 Fe1 Fe2 154.5(3) . .
C3 N3 Fe1 Fe2 -60.6(4) . .
Fe3 N3 Fe1 Fe2 43.82(10) . .
C31 N3 Fe1 Fe3 110.7(4) . .
C3 N3 Fe1 Fe3 -104.4(4) . .
C41 N4 Fe1 N33 96.4(6) . .
C4 N4 Fe1 N33 -33.6(8) . .
Fe2 N4 Fe1 N33 -157.7(5) . .
C41 N4 Fe1 N3 156.6(4) . .
C4 N4 Fe1 N3 26.6(4) . .
Fe2 N4 Fe1 N3 -97.51(15) . .
C41 N4 Fe1 N55 -7.8(4) . 2_666
C4 N4 Fe1 N55 -137.9(4) . 2_666
Fe2 N4 Fe1 N55 98.03(15) . 2_666
C41 N4 Fe1 Fe2 -103.1(4) . 2_666
C4 N4 Fe1 Fe2 126.9(3) . 2_666
Fe2 N4 Fe1 Fe2 2.8(2) . 2_666
C41 N4 Fe1 Fe3 -59.3(4) . 2_666
C4 N4 Fe1 Fe3 170.7(3) . 2_666
Fe2 N4 Fe1 Fe3 46.61(10) . 2_666
C41 N4 Fe1 Fe2 -105.9(4) . .
C4 N4 Fe1 Fe2 124.1(4) . .
C41 N4 Fe1 Fe3 -149.7(4) . .
C4 N4 Fe1 Fe3 80.3(3) . .
Fe2 N4 Fe1 Fe3 -43.79(10) . .
C46 N44 Fe2 N4 -13.4(3) . .
Fe3 N44 Fe2 N4 103.12(15) 2_666 .
C46 N44 Fe2 N33 153.6(3) . 2_666
Fe3 N44 Fe2 N33 -89.87(15) 2_666 2_666
C46 N44 Fe2 N5 49.3(8) . .
Fe3 N44 Fe2 N5 165.9(6) 2_666 .
C46 N44 Fe2 Fe3 -116.6(4) . 2_666
C46 N44 Fe2 Fe1 -155.9(3) . 2_666
Fe3 N44 Fe2 Fe1 -39.37(12) 2_666 2_666
C46 N44 Fe2 Fe3 -101.2(3) . .
Fe3 N44 Fe2 Fe3 15.4(3) 2_666 .
C46 N44 Fe2 Fe1 -65.6(3) . .
Fe3 N44 Fe2 Fe1 50.92(10) 2_666 .
C41 N4 Fe2 N44 13.0(3) . .
C4 N4 Fe2 N44 155.2(4) . .
Fe1 N4 Fe2 N44 -98.19(15) . .
C41 N4 Fe2 N33 -38.6(8) . 2_666
C4 N4 Fe2 N33 103.6(7) . 2_666
Fe1 N4 Fe2 N33 -149.9(5) . 2_666
C41 N4 Fe2 N5 -152.7(3) . .
C4 N4 Fe2 N5 -10.6(4) . .
Fe1 N4 Fe2 N5 96.03(14) . .
C41 N4 Fe2 Fe3 64.5(3) . 2_666
C4 N4 Fe2 Fe3 -153.3(4) . 2_666
Fe1 N4 Fe2 Fe3 -46.73(10) . 2_666
C41 N4 Fe2 Fe1 108.4(3) . 2_666
C4 N4 Fe2 Fe1 -109.4(4) . 2_666
Fe1 N4 Fe2 Fe1 -2.8(3) . 2_666
C41 N4 Fe2 Fe3 155.2(3) . .
C4 N4 Fe2 Fe3 -62.6(4) . .
Fe1 N4 Fe2 Fe3 43.99(10) . .
C41 N4 Fe2 Fe1 111.2(3) . .
C4 N4 Fe2 Fe1 -106.6(4) . .
C51 N5 Fe2 N44 94.5(7) . .
C5 N5 Fe2 N44 -32.8(8) . .
Fe3 N5 Fe2 N44 -157.6(6) . .
C51 N5 Fe2 N4 155.5(4) . .
C5 N5 Fe2 N4 28.2(3) . .
Fe3 N5 Fe2 N4 -96.56(15) . .
C51 N5 Fe2 N33 -9.3(4) . 2_666
C5 N5 Fe2 N33 -136.6(3) . 2_666
Fe3 N5 Fe2 N33 98.64(15) . 2_666
C51 N5 Fe2 Fe3 -104.2(4) . 2_666
C5 N5 Fe2 Fe3 128.6(3) . 2_666
Fe3 N5 Fe2 Fe3 3.8(3) . 2_666
C51 N5 Fe2 Fe1 -60.8(3) . 2_666
C5 N5 Fe2 Fe1 171.9(3) . 2_666
Fe3 N5 Fe2 Fe1 47.09(10) . 2_666
C51 N5 Fe2 Fe3 -107.9(4) . .
C5 N5 Fe2 Fe3 124.8(3) . .
C51 N5 Fe2 Fe1 -151.4(3) . .
C5 N5 Fe2 Fe1 81.3(3) . .
Fe3 N5 Fe2 Fe1 -43.51(11) . .
N33 Fe1 Fe2 N44 -114.0(2) . .
N3 Fe1 Fe2 N44 163.92(17) . .
N4 Fe1 Fe2 N44 76.71(19) . .
N55 Fe1 Fe2 N44 -11.49(18) 2_666 .
Fe2 Fe1 Fe2 N44 -101.60(13) 2_666 .
Fe3 Fe1 Fe2 N44 -46.06(12) 2_666 .
Fe3 Fe1 Fe2 N44 -155.90(13) . .
N33 Fe1 Fe2 N4 169.3(3) . .
N3 Fe1 Fe2 N4 87.21(19) . .
N55 Fe1 Fe2 N4 -88.20(19) 2_666 .
Fe2 Fe1 Fe2 N4 -178.31(15) 2_666 .
Fe3 Fe1 Fe2 N4 -122.77(15) 2_666 .
Fe3 Fe1 Fe2 N4 127.39(15) . .
N33 Fe1 Fe2 N33 -23.9(4) . 2_666
N3 Fe1 Fe2 N33 -105.9(2) . 2_666
N4 Fe1 Fe2 N33 166.8(2) . 2_666
N55 Fe1 Fe2 N33 78.6(2) 2_666 2_666
Fe2 Fe1 Fe2 N33 -11.47(19) 2_666 2_666
Fe3 Fe1 Fe2 N33 44.07(19) 2_666 2_666
Fe3 Fe1 Fe2 N33 -65.77(19) . 2_666
N33 Fe1 Fe2 N5 80.6(2) . .
N3 Fe1 Fe2 N5 -1.49(18) . .
N4 Fe1 Fe2 N5 -88.70(19) . .
N55 Fe1 Fe2 N5 -176.90(18) 2_666 .
Fe2 Fe1 Fe2 N5 92.99(12) 2_666 .
Fe3 Fe1 Fe2 N5 148.53(13) 2_666 .
Fe3 Fe1 Fe2 N5 38.69(12) . .
N33 Fe1 Fe2 Fe3 -67.9(2) . 2_666
N3 Fe1 Fe2 Fe3 -150.01(13) . 2_666
N4 Fe1 Fe2 Fe3 122.77(15) . 2_666
N55 Fe1 Fe2 Fe3 34.57(13) 2_666 2_666
Fe2 Fe1 Fe2 Fe3 -55.53(3) 2_666 2_666
Fe3 Fe1 Fe2 Fe3 -109.84(3) . 2_666
N33 Fe1 Fe2 Fe1 -12.4(2) . 2_666
N3 Fe1 Fe2 Fe1 -94.48(13) . 2_666
N4 Fe1 Fe2 Fe1 178.30(15) . 2_666
N55 Fe1 Fe2 Fe1 90.11(13) 2_666 2_666
Fe2 Fe1 Fe2 Fe1 0.0 2_666 2_666
Fe3 Fe1 Fe2 Fe1 55.53(3) 2_666 2_666
Fe3 Fe1 Fe2 Fe1 -54.31(3) . 2_666
N33 Fe1 Fe2 Fe3 41.9(2) . .
N3 Fe1 Fe2 Fe3 -40.18(13) . .
N4 Fe1 Fe2 Fe3 -127.39(15) . .
N55 Fe1 Fe2 Fe3 144.41(13) 2_666 .
Fe2 Fe1 Fe2 Fe3 54.30(3) 2_666 .
Fe3 Fe1 Fe2 Fe3 109.84(3) 2_666 .
C56 N55 Fe3 N5 -10.7(3) . .
Fe1 N55 Fe3 N5 102.69(15) 2_666 .
C56 N55 Fe3 N44 156.2(4) . 2_666
Fe1 N55 Fe3 N44 -90.41(15) 2_666 2_666
C56 N55 Fe3 N3 53.4(7) . .
Fe1 N55 Fe3 N3 166.8(5) 2_666 .
C56 N55 Fe3 Fe2 -153.3(3) . 2_666
Fe1 N55 Fe3 Fe2 -39.83(11) 2_666 2_666
C56 N55 Fe3 Fe1 -113.4(4) . 2_666
C56 N55 Fe3 Fe2 -63.2(3) . .
Fe1 N55 Fe3 Fe2 50.23(9) 2_666 .
C56 N55 Fe3 Fe1 -99.0(4) . .
Fe1 N55 Fe3 Fe1 14.4(2) 2_666 .
C51 N5 Fe3 N55 10.6(3) . .
C5 N5 Fe3 N55 156.7(5) . .
Fe2 N5 Fe3 N55 -99.66(16) . .
C51 N5 Fe3 N44 -39.1(8) . 2_666
C5 N5 Fe3 N44 107.1(7) . 2_666
Fe2 N5 Fe3 N44 -149.3(5) . 2_666
C51 N5 Fe3 N3 -154.0(4) . .
C5 N5 Fe3 N3 -7.9(4) . .
Fe2 N5 Fe3 N3 95.77(15) . .
C51 N5 Fe3 Fe2 106.3(3) . 2_666
C5 N5 Fe3 Fe2 -107.5(4) . 2_666
Fe2 N5 Fe3 Fe2 -3.9(3) . 2_666
C51 N5 Fe3 Fe1 63.1(3) . 2_666
C5 N5 Fe3 Fe1 -150.7(4) . 2_666
Fe2 N5 Fe3 Fe1 -47.09(10) . 2_666
C51 N5 Fe3 Fe2 110.2(4) . .
C5 N5 Fe3 Fe2 -103.6(4) . .
C51 N5 Fe3 Fe1 153.7(3) . .
C5 N5 Fe3 Fe1 -60.2(4) . .
Fe2 N5 Fe3 Fe1 43.47(11) . .
C31 N3 Fe3 N55 94.0(6) . .
C3 N3 Fe3 N55 -34.8(7) . .
Fe1 N3 Fe3 N55 -159.6(5) . .
C31 N3 Fe3 N5 156.2(4) . .
C3 N3 Fe3 N5 27.5(3) . .
Fe1 N3 Fe3 N5 -97.31(15) . .
C31 N3 Fe3 N44 -8.1(4) . 2_666
C3 N3 Fe3 N44 -136.8(3) . 2_666
Fe1 N3 Fe3 N44 98.39(15) . 2_666
C31 N3 Fe3 Fe2 -60.0(4) . 2_666
C3 N3 Fe3 Fe2 171.3(3) . 2_666
Fe1 N3 Fe3 Fe2 46.46(9) . 2_666
C31 N3 Fe3 Fe1 -103.7(4) . 2_666
C3 N3 Fe3 Fe1 127.6(3) . 2_666
Fe1 N3 Fe3 Fe1 2.7(2) . 2_666
C31 N3 Fe3 Fe2 -150.2(3) . .
C3 N3 Fe3 Fe2 81.1(3) . .
Fe1 N3 Fe3 Fe2 -43.71(10) . .
C31 N3 Fe3 Fe1 -106.4(4) . .
C3 N3 Fe3 Fe1 124.8(4) . .
N44 Fe2 Fe3 N55 -114.2(2) . .
N4 Fe2 Fe3 N55 164.03(17) . .
N33 Fe2 Fe3 N55 -11.98(17) 2_666 .
N5 Fe2 Fe3 N55 75.78(19) . .
Fe3 Fe2 Fe3 N55 -101.90(12) 2_666 .
Fe1 Fe2 Fe3 N55 -46.35(12) 2_666 .
Fe1 Fe2 Fe3 N55 -156.25(12) . .
N44 Fe2 Fe3 N5 170.1(3) . .
N4 Fe2 Fe3 N5 88.26(19) . .
N33 Fe2 Fe3 N5 -87.76(19) 2_666 .
Fe3 Fe2 Fe3 N5 -177.68(16) 2_666 .
Fe1 Fe2 Fe3 N5 -122.12(16) 2_666 .
Fe1 Fe2 Fe3 N5 127.97(16) . .
N44 Fe2 Fe3 N44 -23.8(4) . 2_666
N4 Fe2 Fe3 N44 -105.6(2) . 2_666
N33 Fe2 Fe3 N44 78.4(2) 2_666 2_666
N5 Fe2 Fe3 N44 166.1(3) . 2_666
Fe3 Fe2 Fe3 N44 -11.5(2) 2_666 2_666
Fe1 Fe2 Fe3 N44 44.0(2) 2_666 2_666
Fe1 Fe2 Fe3 N44 -65.9(2) . 2_666
N44 Fe2 Fe3 N3 81.3(2) . .
N4 Fe2 Fe3 N3 -0.55(17) . .
N33 Fe2 Fe3 N3 -176.56(17) 2_666 .
N5 Fe2 Fe3 N3 -88.80(19) . .
Fe3 Fe2 Fe3 N3 93.52(12) 2_666 .
Fe1 Fe2 Fe3 N3 149.07(12) 2_666 .
Fe1 Fe2 Fe3 N3 39.17(12) . .
N44 Fe2 Fe3 Fe2 -12.3(2) . 2_666
N4 Fe2 Fe3 Fe2 -94.06(12) . 2_666
N33 Fe2 Fe3 Fe2 89.92(12) 2_666 2_666
N5 Fe2 Fe3 Fe2 177.68(16) . 2_666
Fe3 Fe2 Fe3 Fe2 0.0 2_666 2_666
Fe1 Fe2 Fe3 Fe2 55.56(3) 2_666 2_666
Fe1 Fe2 Fe3 Fe2 -54.35(3) . 2_666
N44 Fe2 Fe3 Fe1 -67.8(2) . 2_666
N4 Fe2 Fe3 Fe1 -149.62(12) . 2_666
N33 Fe2 Fe3 Fe1 34.36(12) 2_666 2_666
N5 Fe2 Fe3 Fe1 122.12(15) . 2_666
Fe3 Fe2 Fe3 Fe1 -55.56(3) 2_666 2_666
Fe1 Fe2 Fe3 Fe1 -109.90(3) . 2_666
N44 Fe2 Fe3 Fe1 42.1(2) . .
N4 Fe2 Fe3 Fe1 -39.72(12) . .
N33 Fe2 Fe3 Fe1 144.27(12) 2_666 .
N5 Fe2 Fe3 Fe1 -127.97(16) . .
Fe3 Fe2 Fe3 Fe1 54.34(3) 2_666 .
Fe1 Fe2 Fe3 Fe1 109.90(3) 2_666 .
N33 Fe1 Fe3 N55 -113.5(2) . .
N3 Fe1 Fe3 N55 170.0(3) . .
N4 Fe1 Fe3 N55 82.2(2) . .
N55 Fe1 Fe3 N55 -22.1(4) 2_666 .
Fe2 Fe1 Fe3 N55 -67.0(2) 2_666 .
Fe3 Fe1 Fe3 N55 -11.6(2) 2_666 .
Fe2 Fe1 Fe3 N55 42.6(2) . .
N33 Fe1 Fe3 N5 164.14(17) . .
N3 Fe1 Fe3 N5 87.72(18) . .
N4 Fe1 Fe3 N5 -0.15(18) . .
N55 Fe1 Fe3 N5 -104.4(2) 2_666 .
Fe2 Fe1 Fe3 N5 -149.31(13) 2_666 .
Fe3 Fe1 Fe3 N5 -93.96(13) 2_666 .
Fe2 Fe1 Fe3 N5 -39.74(13) . .
N33 Fe1 Fe3 N44 -12.03(17) . 2_666
N3 Fe1 Fe3 N44 -88.46(19) . 2_666
N4 Fe1 Fe3 N44 -176.33(18) . 2_666
N55 Fe1 Fe3 N44 79.4(2) 2_666 2_666
Fe2 Fe1 Fe3 N44 34.51(13) 2_666 2_666
Fe3 Fe1 Fe3 N44 89.87(13) 2_666 2_666
Fe2 Fe1 Fe3 N44 144.08(13) . 2_666
N33 Fe1 Fe3 N3 76.42(19) . .
N4 Fe1 Fe3 N3 -87.87(18) . .
N55 Fe1 Fe3 N3 167.9(2) 2_666 .
Fe2 Fe1 Fe3 N3 122.97(14) 2_666 .
Fe3 Fe1 Fe3 N3 178.32(14) 2_666 .
Fe2 Fe1 Fe3 N3 -127.46(14) . .
N33 Fe1 Fe3 Fe2 -46.55(12) . 2_666
N3 Fe1 Fe3 Fe2 -122.97(14) . 2_666
N4 Fe1 Fe3 Fe2 149.16(13) . 2_666
N55 Fe1 Fe3 Fe2 44.90(18) 2_666 2_666
Fe3 Fe1 Fe3 Fe2 55.35(3) 2_666 2_666
Fe2 Fe1 Fe3 Fe2 109.57(3) . 2_666
N33 Fe1 Fe3 Fe1 -101.90(13) . 2_666
N3 Fe1 Fe3 Fe1 -178.32(14) . 2_666
N4 Fe1 Fe3 Fe1 93.81(12) . 2_666
N55 Fe1 Fe3 Fe1 -10.45(18) 2_666 2_666
Fe2 Fe1 Fe3 Fe1 -55.35(3) 2_666 2_666
Fe3 Fe1 Fe3 Fe1 0.0 2_666 2_666
Fe2 Fe1 Fe3 Fe1 54.22(3) . 2_666
N33 Fe1 Fe3 Fe2 -156.12(13) . .
N3 Fe1 Fe3 Fe2 127.46(14) . .
N4 Fe1 Fe3 Fe2 39.59(12) . .
N55 Fe1 Fe3 Fe2 -64.67(18) 2_666 .
Fe2 Fe1 Fe3 Fe2 -109.57(3) 2_666 .
Fe3 Fe1 Fe3 Fe2 -54.22(3) 2_666 .
N90 C90A C91A C92A 160.7(5) . .
N90 C90B C91B C92B -170.7(5) . .
N90 C90C C91C C92C -170.3(5) . .
N90 C90D C91D C92D -171.4(5) . .
C90A C91A C92A C93A 178.8(5) . .
C90B C91B C92B C93B -175.3(5) . .
C90C C91C C92C C93C -63.1(7) . .
C90D C91D C92D C93D 178.9(5) . .
C91D C90D N90 C90A 171.7(5) . .
C91D C90D N90 C90B -67.6(6) . .
C91D C90D N90 C90C 50.9(6) . .
C91A C90A N90 C90D 59.0(6) . .
C91A C90A N90 C90B -60.2(6) . .
C91A C90A N90 C90C -178.6(5) . .
C91B C90B N90 C90D -171.6(5) . .
C91B C90B N90 C90A -51.8(6) . .
C91B C90B N90 C90C 67.5(6) . .
C91C C90C N90 C90D 51.0(6) . .
C91C C90C N90 C90A -70.0(6) . .
C91C C90C N90 C90B 169.8(5) . .
C85A C80A C81A C82A 0.0 . .
C80A C81A C82A C83A 0.0 . .
C81A C82A C83A C84A 0.0 . .
C82A C83A C84A C85A 0.0 . .
C83A C84A C85A C80A 0.0 . .
C81A C80A C85A C84A 0.0 . .
C83D C84D C85D C80D 0.0 . .
C84D C85D C80D C81D 0.0 . .
C85D C80D C81D C82D 0.0 . .
C80D C81D C82D C83D 0.0 . .
C81D C82D C83D C84D 0.0 . .
C85D C84D C83D C82D 0.0 . .
N80B C80B C81B C82B 0.5(13) . .
C80B C81B C82B C83B 3.4(12) . .
C81B C82B C83B C84B -5.7(12) . .
C82B C83B C84B N80B 4.4(13) . .
C81B C80B N80B C84B -1.9(12) . .
C83B C84B N80B C80B -0.7(12) . .
N80C C80C C81C C82C -7.6(13) . .
C80C C81C C82C C83C 5.7(14) . .
C81C C82C C83C C84C -4.8(16) . .
C82C C83C C84C N80C 5.5(17) . .
C83C C84C N80C C80C -7.2(16) . .
C81C C80C N80C C84C 8.4(13) . .
