#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:24:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133451.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_4133451
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            'C70 H97 Fe6 N12 O4 P'
_chemical_formula_weight         1536.67
_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                100.9778(14)
_cell_angle_beta                 107.6846(13)
_cell_angle_gamma                98.7756(14)
_cell_formula_units_Z            2
_cell_length_a                   13.4730(6)
_cell_length_b                   15.5825(7)
_cell_length_c                   17.2825(7)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.059
_cell_measurement_theta_min      4.775
_cell_volume                     3306.6(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CMOS area detector
;
_diffrn_measurement_method       'omega and phi 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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59733
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.9348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         11673
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0431
_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)+(0.0373P)²+8.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                9166
_reflns_number_total             11673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b10181_si_002.cif
_cod_data_source_block           rhs318
_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        3306.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4133451
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
C1A C 0.9057(3) 1.2321(3) 0.6988(2) 0.0225(9) Uani 1 1 d . . .
H1AA H 0.8965 1.2805 0.7396 0.034 Uiso 1 1 calc R . .
H1AB H 0.9381 1.2578 0.6623 0.034 Uiso 1 1 calc R . .
H1AC H 0.9524 1.1976 0.7286 0.034 Uiso 1 1 calc R . .
C2A C 0.7963(3) 1.1699(2) 0.6455(2) 0.0168(8) Uani 1 1 d . . .
C3A C 0.7623(3) 1.1184(2) 0.7030(2) 0.0180(8) Uani 1 1 d . . .
H3AA H 0.8105 1.0771 0.7161 0.022 Uiso 1 1 calc R . .
H3AB H 0.7732 1.1618 0.7564 0.022 Uiso 1 1 calc R . .
C4A C 0.2765(3) 0.7682(2) 0.3853(2) 0.0167(8) Uani 1 1 d . . .
H4AA H 0.2358 0.7220 0.4031 0.020 Uiso 1 1 calc R . .
H4AB H 0.2940 0.7369 0.3374 0.020 Uiso 1 1 calc R . .
C5A C 0.1848(3) 0.8916(2) 0.4260(2) 0.0179(8) Uani 1 1 d . . .
H5AA H 0.1185 0.9120 0.4023 0.022 Uiso 1 1 calc R . .
H5AB H 0.1723 0.8560 0.4652 0.022 Uiso 1 1 calc R . .
C31A C 0.6212(3) 1.0391(2) 0.7365(2) 0.0157(8) Uani 1 1 d . . .
C32A C 0.6930(3) 1.0275(2) 0.8094(2) 0.0211(9) Uani 1 1 d . . .
H32A H 0.7672 1.0382 0.8174 0.025 Uiso 1 1 calc R . .
C33A C 0.6573(3) 1.0007(3) 0.8702(2) 0.0273(10) Uani 1 1 d . . .
H33C H 0.7072 0.9933 0.9194 0.033 Uiso 1 1 calc R . .
C34A C 0.5497(3) 0.9847(3) 0.8599(2) 0.0250(9) Uani 1 1 d . . .
H34A H 0.5255 0.9655 0.9014 0.030 Uiso 1 1 calc R . .
C35A C 0.4775(3) 0.9968(2) 0.7886(2) 0.0213(9) Uani 1 1 d . . .
H35A H 0.4037 0.9867 0.7819 0.026 Uiso 1 1 calc R . .
C36A C 0.5114(3) 1.0235(2) 0.7265(2) 0.0161(8) Uani 1 1 d . . .
C41A C 0.4257(3) 0.7501(2) 0.4937(2) 0.0156(8) Uani 1 1 d . . .
C42A C 0.3976(3) 0.6568(2) 0.4631(2) 0.0212(9) Uani 1 1 d . . .
H42A H 0.3407 0.6307 0.4113 0.025 Uiso 1 1 calc R . .
C43A C 0.4506(3) 0.6014(3) 0.5063(2) 0.0255(9) Uani 1 1 d . . .
H43A H 0.4288 0.5382 0.4843 0.031 Uiso 1 1 calc R . .
C44A C 0.5348(3) 0.6374(3) 0.5810(2) 0.0251(9) Uani 1 1 d . . .
H44C H 0.5723 0.5995 0.6097 0.030 Uiso 1 1 calc R . .
C45A C 0.5637(3) 0.7299(2) 0.6133(2) 0.0206(8) Uani 1 1 d . . .
H45A H 0.6217 0.7551 0.6646 0.025 Uiso 1 1 calc R . .
C46A C 0.5093(3) 0.7860(2) 0.5722(2) 0.0158(8) Uani 1 1 d . . .
C51A C 0.2353(3) 1.0336(2) 0.5252(2) 0.0159(8) Uani 1 1 d . . .
C52A C 0.1472(3) 1.0144(3) 0.5498(2) 0.0224(9) Uani 1 1 d . . .
H52A H 0.1075 0.9543 0.5351 0.027 Uiso 1 1 calc R . .
C53A C 0.1161(3) 1.0819(3) 0.5956(2) 0.0274(10) Uani 1 1 d . . .
H53A H 0.0551 1.0678 0.6114 0.033 Uiso 1 1 calc R . .
C54A C 0.1740(3) 1.1699(3) 0.6185(2) 0.0268(10) Uani 1 1 d . . .
H54A H 0.1521 1.2163 0.6490 0.032 Uiso 1 1 calc R . .
C55A C 0.2637(3) 1.1896(3) 0.5965(2) 0.0224(9) Uani 1 1 d . . .
H55C H 0.3047 1.2496 0.6136 0.027 Uiso 1 1 calc R . .
C56A C 0.2944(3) 1.1230(2) 0.5500(2) 0.0169(8) Uani 1 1 d . . .
N3A N 0.6512(2) 1.06559(19) 0.67088(18) 0.0158(7) Uani 1 1 d . . .
N4A N 0.3777(2) 0.81168(19) 0.45519(18) 0.0158(7) Uani 1 1 d . . .
N5A N 0.2714(2) 0.97163(19) 0.47460(18) 0.0168(7) Uani 1 1 d . . .
N33A N 0.4427(2) 1.03514(19) 0.65244(18) 0.0167(7) Uani 1 1 d . . .
H33D H 0.3832 1.0560 0.6572 0.020 Uiso 1 1 calc R . .
N44A N 0.5318(2) 0.87900(19) 0.60489(18) 0.0159(7) Uani 1 1 d . . .
H44D H 0.5479 0.8953 0.6627 0.019 Uiso 1 1 calc R . .
N55A N 0.3820(2) 1.13694(19) 0.52279(18) 0.0171(7) Uani 1 1 d . . .
H55D H 0.3949 1.1922 0.5104 0.020 Uiso 1 1 calc R . .
Fe1A Fe 0.52275(4) 1.09854(3) 0.58564(3) 0.01327(12) Uani 1 1 d . . .
Fe2A Fe 0.41457(4) 0.93734(3) 0.54133(3) 0.01378(12) Uani 1 1 d . . .
Fe3A Fe 0.61897(4) 0.96433(3) 0.56466(3) 0.01380(12) Uani 1 1 d . . .
C1S C 0.2246(6) -0.0090(5) 0.8369(5) 0.0869(11) Uani 1 1 d . . .
H1SA H 0.1531 -0.0404 0.8335 0.104 Uiso 1 1 calc R . .
H1SB H 0.2532 -0.0520 0.8043 0.104 Uiso 1 1 calc R . .
C2S C 0.2135(6) 0.0638(5) 0.8001(5) 0.0869(11) Uani 1 1 d . . .
H2SA H 0.1374 0.0653 0.7752 0.104 Uiso 1 1 calc R . .
H2SB H 0.2473 0.0619 0.7566 0.104 Uiso 1 1 calc R . .
C3S C 0.2766(6) 0.1485(5) 0.8809(5) 0.0869(11) Uani 1 1 d . . .
H3SA H 0.3487 0.1745 0.8815 0.104 Uiso 1 1 calc R . .
H3SB H 0.2357 0.1959 0.8838 0.104 Uiso 1 1 calc R . .
C4S C 0.2814(6) 0.1031(5) 0.9465(5) 0.0869(11) Uani 1 1 d . . .
H4SA H 0.3439 0.1349 0.9972 0.104 Uiso 1 1 calc R . .
H4SB H 0.2159 0.1023 0.9614 0.104 Uiso 1 1 calc R . .
O1S O 0.2902(5) 0.0157(4) 0.9185(4) 0.1140(19) Uani 1 1 d . . .
C91A C 0.6899(3) 0.2688(3) 0.2522(3) 0.0280(9) Uani 1 1 d . . .
H91A H 0.6776 0.2173 0.2043 0.034 Uiso 1 1 calc R . .
H91B H 0.7658 0.3009 0.2710 0.034 Uiso 1 1 calc R . .
C91B C 0.6320(3) 0.4391(3) 0.3039(3) 0.0293(10) Uani 1 1 d . . .
H91C H 0.5986 0.4858 0.2817 0.035 Uiso 1 1 calc R . .
H91D H 0.5972 0.4210 0.3430 0.035 Uiso 1 1 calc R . .
C91C C 0.4687(3) 0.2857(3) 0.1844(3) 0.0275(10) Uani 1 1 d . . .
H91E H 0.460(4) 0.259(3) 0.216(3) 0.033 Uiso 1 1 d . . .
C91D C 0.6340(4) 0.3877(3) 0.1355(3) 0.0358(11) Uani 1 1 d . . .
H91F H 0.5811 0.4238 0.1165 0.043 Uiso 1 1 calc R B .
H91G H 0.7054 0.4290 0.1597 0.043 Uiso 1 1 calc R . .
C92A C 0.6684(3) 0.2338(3) 0.3242(3) 0.0256(9) Uani 1 1 d . . .
H92A H 0.6623 0.2843 0.3656 0.031 Uiso 1 1 calc R . .
H92B H 0.5991 0.1894 0.3015 0.031 Uiso 1 1 calc R . .
C92B C 0.7500(4) 0.4797(3) 0.3527(3) 0.0321(10) Uani 1 1 d . . .
H92C H 0.7821 0.4354 0.3802 0.039 Uiso 1 1 calc R . .
H92D H 0.7866 0.4923 0.3130 0.039 Uiso 1 1 calc R . .
C92D C 0.6318(4) 0.3203(3) 0.0597(3) 0.0351(11) Uani 1 1 d . B .
H92E H 0.6327 0.3499 0.0134 0.042 Uiso 1 1 calc R . .
C93A C 0.7551(3) 0.1902(3) 0.3686(3) 0.0331(10) Uani 1 1 d . . .
H93A H 0.7283 0.1561 0.4037 0.040 Uiso 1 1 calc R . .
H93B H 0.7703 0.1471 0.3260 0.040 Uiso 1 1 calc R . .
C93B C 0.7689(4) 0.5657(3) 0.4189(3) 0.0475(13) Uani 1 1 d . . .
H93C H 0.7329 0.6086 0.3920 0.057 Uiso 1 1 calc R . .
H93D H 0.7365 0.5523 0.4608 0.057 Uiso 1 1 calc R . .
C93D C 0.5664(4) 0.1771(3) -0.0147(3) 0.0399(12) Uani 1 1 d . B .
H93E H 0.5451 0.1779 -0.0746 0.048 Uiso 1 1 calc R . .
H93F H 0.5303 0.1191 -0.0100 0.048 Uiso 1 1 calc R . .
C94A C 0.8579(4) 0.2571(3) 0.4233(3) 0.0441(12) Uani 1 1 d . . .
H94A H 0.8873 0.2888 0.3885 0.066 Uiso 1 1 calc R . .
H94B H 0.9097 0.2254 0.4517 0.066 Uiso 1 1 calc R . .
H94C H 0.8435 0.3005 0.4653 0.066 Uiso 1 1 calc R . .
C94B C 0.8859(4) 0.6084(3) 0.4629(3) 0.0510(14) Uani 1 1 d . . .
H94D H 0.9171 0.6260 0.4224 0.077 Uiso 1 1 calc R . .
H94E H 0.9224 0.5654 0.4879 0.077 Uiso 1 1 calc R . .
H94F H 0.8942 0.6615 0.5071 0.077 Uiso 1 1 calc R . .
C94D C 0.6867(4) 0.1924(4) 0.0242(3) 0.0465(13) Uani 1 1 d . B .
H94G H 0.7063 0.1467 0.0552 0.056 Uiso 1 1 calc R . .
H94H H 0.7206 0.1901 -0.0193 0.056 Uiso 1 1 calc R . .
O91D O 0.5410(2) 0.2508(2) 0.03333(19) 0.0448(6) Uani 1 1 d . . .
O92D O 0.7186(2) 0.2799(2) 0.0800(2) 0.0448(6) Uani 1 1 d . . .
P1 P 0.60627(9) 0.34318(7) 0.21785(7) 0.0256(2) Uani 1 1 d . B .
C1B C 0.9431(3) 0.5717(3) 0.6797(2) 0.0239(9) Uani 1 1 d . . .
H1BA H 0.8831 0.6010 0.6642 0.036 Uiso 1 1 calc R . .
H1BB H 0.9281 0.5148 0.6380 0.036 Uiso 1 1 calc R . .
H1BC H 1.0085 0.6108 0.6816 0.036 Uiso 1 1 calc R . .
C2B C 0.9581(3) 0.5536(2) 0.7670(2) 0.0182(8) Uani 1 1 d . . .
C3B C 1.0025(3) 0.6447(2) 0.8301(2) 0.0182(8) Uani 1 1 d . . .
H3BA H 1.0778 0.6658 0.8350 0.022 Uiso 1 1 calc R . .
H3BB H 0.9620 0.6877 0.8074 0.022 Uiso 1 1 calc R . .
C4B C 0.8477(3) 0.5096(2) 0.7641(2) 0.0179(8) Uani 1 1 d . . .
H4BA H 0.8054 0.5562 0.7660 0.021 Uiso 1 1 calc R . .
H4BB H 0.8118 0.4648 0.7095 0.021 Uiso 1 1 calc R . .
C5B C 1.0348(3) 0.4907(2) 0.7765(2) 0.0166(8) Uani 1 1 d . . .
H5BA H 0.9966 0.4316 0.7370 0.020 Uiso 1 1 calc R . .
H5BB H 1.0946 0.5145 0.7588 0.020 Uiso 1 1 calc R . .
C31B C 1.0133(3) 0.7353(2) 0.9621(2) 0.0152(8) Uani 1 1 d . . .
C32B C 1.0546(3) 0.8140(2) 0.9441(2) 0.0214(9) Uani 1 1 d . . .
H32B H 1.0784 0.8101 0.8974 0.026 Uiso 1 1 calc R . .
C33B C 1.0614(3) 0.8975(3) 0.9933(3) 0.0259(9) Uani 1 1 d . . .
H33B H 1.0893 0.9501 0.9797 0.031 Uiso 1 1 calc R . .
C34B C 1.0281(3) 0.9050(2) 1.0615(2) 0.0239(9) Uani 1 1 d . . .
H34B H 1.0319 0.9625 1.0945 0.029 Uiso 1 1 calc R . .
C35B C 0.9890(3) 0.8279(2) 1.0818(2) 0.0195(8) Uani 1 1 d . . .
H35B H 0.9677 0.8330 1.1298 0.023 Uiso 1 1 calc R . .
C36B C 0.9805(3) 0.7436(2) 1.0334(2) 0.0154(8) Uani 1 1 d . . .
C41B C 0.7431(3) 0.4072(2) 0.8102(2) 0.0146(8) Uani 1 1 d . . .
C42B C 0.6476(3) 0.4160(2) 0.7551(2) 0.0182(8) Uani 1 1 d . . .
H42B H 0.6466 0.4665 0.7318 0.022 Uiso 1 1 calc R . .
C43B C 0.5538(3) 0.3514(3) 0.7337(2) 0.0212(9) Uani 1 1 d . . .
H43B H 0.4892 0.3582 0.6961 0.025 Uiso 1 1 calc R . .
C44B C 0.5539(3) 0.2775(2) 0.7667(2) 0.0194(8) Uani 1 1 d . . .
H44B H 0.4903 0.2323 0.7502 0.023 Uiso 1 1 calc R . .
C45B C 0.6476(3) 0.2694(2) 0.8242(2) 0.0169(8) Uani 1 1 d . . .
H45B H 0.6473 0.2192 0.8479 0.020 Uiso 1 1 calc R . .
C46B C 0.7418(3) 0.3342(2) 0.8474(2) 0.0146(8) Uani 1 1 d . . .
C51B C 1.1733(3) 0.4411(2) 0.8684(2) 0.0146(8) Uani 1 1 d . . .
C52B C 1.1961(3) 0.3925(2) 0.8010(2) 0.0185(8) Uani 1 1 d . . .
H52B H 1.1438 0.3760 0.7464 0.022 Uiso 1 1 calc R . .
C53B C 0.7066(3) 0.6318(2) 1.1873(2) 0.0199(8) Uani 1 1 d . . .
H53B H 0.6924 0.6637 1.2340 0.024 Uiso 1 1 calc R . .
C54B C 0.6297(3) 0.6097(2) 1.1077(2) 0.0198(8) Uani 1 1 d . . .
H54B H 0.5625 0.6253 1.0996 0.024 Uiso 1 1 calc R . .
C55B C 0.6524(3) 0.5646(2) 1.0401(2) 0.0160(8) Uani 1 1 d . . .
H55B H 0.6002 0.5502 0.9856 0.019 Uiso 1 1 calc R . .
C56B C 0.7495(3) 0.5397(2) 1.0500(2) 0.0137(8) Uani 1 1 d . . .
N3B N 0.9987(2) 0.64712(19) 0.91490(18) 0.0151(6) Uani 1 1 d . . .
N4B N 0.8449(2) 0.46493(19) 0.83114(17) 0.0149(6) Uani 1 1 d . . .
N5B N 1.0806(2) 0.47613(18) 0.86060(17) 0.0128(6) Uani 1 1 d . . .
N33B N 0.9380(2) 0.66332(18) 1.04881(18) 0.0162(7) Uani 1 1 d . . .
H33A H 0.8831 0.6679 1.0704 0.019 Uiso 1 1 calc R . .
N44B N 0.8396(2) 0.33273(19) 0.90490(18) 0.0153(7) Uani 1 1 d . . .
H44A H 0.8493 0.2754 0.9076 0.018 Uiso 1 1 calc R . .
N55B N 0.7756(2) 0.49356(19) 0.98455(18) 0.0153(6) Uani 1 1 d . . .
H55A H 0.7170 0.4577 0.9397 0.018 Uiso 1 1 calc R . .
Fe1B Fe 0.89889(4) 0.55581(3) 0.94921(3) 0.01226(12) Uani 1 1 d . . .
Fe2B Fe 0.96432(4) 0.41331(3) 0.89869(3) 0.01180(12) Uani 1 1 d . . .
Fe3B Fe 1.10058(4) 0.57044(3) 0.97507(3) 0.01159(12) Uani 1 1 d . . .
C11S C 0.8434(9) 0.7865(9) 0.6674(10) 0.0623(15) Uani 0.489(7) 1 d PDU A 1
H11A H 0.8385 0.7541 0.7106 0.075 Uiso 0.489(7) 1 calc PR A 1
H11B H 0.7836 0.7558 0.6146 0.075 Uiso 0.489(7) 1 calc PR A 1
C12S C 0.8365(12) 0.8817(10) 0.6954(11) 0.0623(15) Uani 0.489(7) 1 d PDU A 1
H12A H 0.7676 0.8914 0.6610 0.075 Uiso 0.489(7) 1 calc PR A 1
H12B H 0.8410 0.8955 0.7548 0.075 Uiso 0.489(7) 1 calc PR A 1
C13S C 0.9240(10) 0.9392(8) 0.6857(10) 0.0623(15) Uani 0.489(7) 1 d PDU A 1
H13A H 0.9769 0.9731 0.7410 0.075 Uiso 0.489(7) 1 calc PR A 1
H13B H 0.8982 0.9820 0.6531 0.075 Uiso 0.489(7) 1 calc PR A 1
C14S C 0.9707(10) 0.8758(7) 0.6397(9) 0.0623(15) Uani 0.489(7) 1 d PDU A 1
H14A H 0.9423 0.8722 0.5789 0.075 Uiso 0.489(7) 1 calc PR A 1
H14B H 1.0494 0.8971 0.6596 0.075 Uiso 0.489(7) 1 calc PR A 1
O11S O 0.9428(4) 0.7866(3) 0.6544(4) 0.0917(15) Uani 0.489(7) 1 d PDU A 1
C92C C 0.3889(4) 0.3444(3) 0.1636(3) 0.0459(12) Uani 0.697(15) 1 d PDU B 1
H92F H 0.3917 0.3838 0.2167 0.055 Uiso 0.697(15) 1 calc PR B 1
H92G H 0.4122 0.3835 0.1305 0.055 Uiso 0.697(15) 1 calc PR B 1
C93C C 0.2781(6) 0.2972(5) 0.1171(7) 0.042(2) Uani 0.697(15) 1 d PDU B 1
H93G H 0.2722 0.2700 0.0587 0.050 Uiso 0.697(15) 1 calc PR B 1
H93H H 0.2330 0.3418 0.1147 0.050 Uiso 0.697(15) 1 calc PR B 1
C94C C 0.2330(7) 0.2250(7) 0.1512(7) 0.042(2) Uani 0.697(15) 1 d PDU B 1
H94I H 0.1617 0.1930 0.1120 0.063 Uiso 0.697(15) 1 calc PR B 1
H94J H 0.2279 0.2520 0.2055 0.063 Uiso 0.697(15) 1 calc PR B 1
H94K H 0.2800 0.1828 0.1586 0.063 Uiso 0.697(15) 1 calc PR B 1
C92E C 0.3889(4) 0.3444(3) 0.1636(3) 0.0459(12) Uani 0.303(15) 1 d PDU B 2
H92H H 0.4124 0.4006 0.2087 0.055 Uiso 0.303(15) 1 calc PR B 2
H92I H 0.3880 0.3605 0.1107 0.055 Uiso 0.303(15) 1 calc PR B 2
C93E C 0.2784(13) 0.2989(13) 0.1542(14) 0.042(2) Uani 0.303(15) 1 d PDU B 2
H93I H 0.2716 0.3133 0.2104 0.050 Uiso 0.303(15) 1 calc PR B 2
H93J H 0.2283 0.3276 0.1184 0.050 Uiso 0.303(15) 1 calc PR B 2
C94E C 0.239(2) 0.1998(12) 0.1194(17) 0.042(2) Uani 0.303(15) 1 d PDU B 2
H94L H 0.2381 0.1836 0.0615 0.063 Uiso 0.303(15) 1 calc PR B 2
H94M H 0.1662 0.1819 0.1201 0.063 Uiso 0.303(15) 1 calc PR B 2
H94N H 0.2861 0.1690 0.1536 0.063 Uiso 0.303(15) 1 calc PR B 2
O11T O 0.9428(4) 0.7866(3) 0.6544(4) 0.0917(15) Uani 0.511(7) 1 d PDU A 2
C14T C 1.0115(8) 0.8690(7) 0.7045(8) 0.0623(15) Uani 0.511(7) 1 d PDU A 2
H14C H 1.0417 0.9026 0.6706 0.075 Uiso 0.511(7) 1 calc PR A 2
H14D H 1.0709 0.8598 0.7503 0.075 Uiso 0.511(7) 1 calc PR A 2
C13T C 0.9414(8) 0.9165(8) 0.7381(8) 0.0623(15) Uani 0.511(7) 1 d PDU A 2
H13C H 0.9383 0.9009 0.7904 0.075 Uiso 0.511(7) 1 calc PR A 2
H13D H 0.9667 0.9823 0.7499 0.075 Uiso 0.511(7) 1 calc PR A 2
C12T C 0.8370(11) 0.8854(10) 0.6717(9) 0.0623(15) Uani 0.511(7) 1 d PDU A 2
H12C H 0.8284 0.9247 0.6324 0.075 Uiso 0.511(7) 1 calc PR A 2
H12D H 0.7789 0.8853 0.6956 0.075 Uiso 0.511(7) 1 calc PR A 2
C11T C 0.8346(8) 0.7902(9) 0.6267(9) 0.0623(15) Uani 0.511(7) 1 d PDU A 2
H11C H 0.7908 0.7449 0.6432 0.075 Uiso 0.511(7) 1 calc PR A 2
H11D H 0.8060 0.7808 0.5650 0.075 Uiso 0.511(7) 1 calc PR A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C3A C2A C5A 112.0(3) . 2_676
C3A C2A C4A 114.1(3) . 2_676
C5A C2A C4A 112.5(3) 2_676 2_676
C3A C2A C1A 106.1(3) . .
C5A C2A C1A 105.7(3) 2_676 .
C4A C2A C1A 105.6(3) 2_676 .
N3A C3A C2A 116.5(3) . .
N4A C4A C2A 116.2(3) . 2_676
N5A C5A C2A 116.1(3) . 2_676
C32A C31A C36A 118.4(3) . .
C32A C31A N3A 124.3(3) . .
C36A C31A N3A 117.2(3) . .
C33A C32A C31A 120.8(4) . .
C34A C33A C32A 120.6(4) . .
C33A C34A C35A 119.4(4) . .
C34A C35A C36A 121.1(4) . .
C35A C36A N33A 124.0(3) . .
C35A C36A C31A 119.6(3) . .
N33A C36A C31A 116.4(3) . .
N4A C41A C42A 126.2(3) . .
N4A C41A C46A 116.6(3) . .
C42A C41A C46A 117.2(3) . .
C43A C42A C41A 121.7(4) . .
C44A C43A C42A 120.5(3) . .
C43A C44A C45A 119.0(4) . .
C46A C45A C44A 121.2(4) . .
C45A C46A N44A 123.1(3) . .
C45A C46A C41A 120.3(3) . .
N44A C46A C41A 116.6(3) . .
C52A C51A C56A 118.3(3) . .
C52A C51A N5A 126.2(3) . .
C56A C51A N5A 115.4(3) . .
C51A C52A C53A 120.9(4) . .
C54A C53A C52A 120.2(4) . .
C55A C54A C53A 119.6(4) . .
C56A C55A C54A 120.6(4) . .
C55A C56A N55A 124.7(3) . .
C55A C56A C51A 120.4(3) . .
N55A C56A C51A 114.9(3) . .
C31A N3A C3A 111.0(3) . .
C31A N3A Fe3A 115.4(2) . .
C3A N3A Fe3A 113.1(2) . .
C31A N3A Fe1A 111.0(2) . .
C3A N3A Fe1A 124.3(2) . .
Fe3A N3A Fe1A 78.84(10) . .
C41A N4A C4A 112.5(3) . .
C41A N4A Fe2A 111.0(2) . .
C4A N4A Fe2A 127.7(2) . .
C41A N4A Fe1A 116.1(2) . 2_676
C4A N4A Fe1A 109.6(2) . 2_676
Fe2A N4A Fe1A 74.46(10) . 2_676
C51A N5A C5A 110.7(3) . .
C51A N5A Fe3A 111.1(2) . 2_676
C5A N5A Fe3A 127.4(2) . 2_676
C51A N5A Fe2A 114.1(2) . .
C5A N5A Fe2A 112.3(2) . .
Fe3A N5A Fe2A 77.18(10) 2_676 .
C36A N33A Fe1A 113.2(2) . .
C36A N33A Fe2A 117.1(2) . .
Fe1A N33A Fe2A 75.00(10) . .
C46A N44A Fe3A 121.9(2) . .
C46A N44A Fe2A 112.4(2) . .
Fe3A N44A Fe2A 79.83(11) . .
C56A N55A Fe3A 113.6(2) . 2_676
C56A N55A Fe1A 118.8(2) . .
Fe3A N55A Fe1A 79.40(10) 2_676 .
N33A Fe1A N3A 79.70(12) . .
N33A Fe1A N55A 90.18(12) . .
N3A Fe1A N55A 167.37(12) . .
N33A Fe1A N4A 166.17(11) . 2_676
N3A Fe1A N4A 94.96(11) . 2_676
N55A Fe1A N4A 93.18(11) . 2_676
N33A Fe1A Fe2A 52.85(8) . .
N3A Fe1A Fe2A 91.35(8) . .
N55A Fe1A Fe2A 88.46(8) . .
N4A Fe1A Fe2A 140.60(8) 2_676 .
N33A Fe1A Fe2A 140.83(8) . 2_676
N3A Fe1A Fe2A 95.85(8) . 2_676
N55A Fe1A Fe2A 96.77(8) . 2_676
N4A Fe1A Fe2A 51.97(8) 2_676 2_676
Fe2A Fe1A Fe2A 88.72(2) . 2_676
N33A Fe1A Fe3A 99.28(8) . 2_676
N3A Fe1A Fe3A 141.14(8) . 2_676
N55A Fe1A Fe3A 47.69(8) . 2_676
N4A Fe1A Fe3A 92.88(8) 2_676 2_676
Fe2A Fe1A Fe3A 60.183(19) . 2_676
Fe2A Fe1A Fe3A 60.535(19) 2_676 2_676
N33A Fe1A Fe3A 90.84(8) . .
N3A Fe1A Fe3A 49.83(8) . .
N55A Fe1A Fe3A 138.76(8) . .
N4A Fe1A Fe3A 95.42(8) 2_676 .
Fe2A Fe1A Fe3A 60.366(19) . .
Fe2A Fe1A Fe3A 59.297(19) 2_676 .
Fe3A Fe1A Fe3A 91.57(2) 2_676 .
N44A Fe2A N33A 90.34(11) . .
N44A Fe2A N4A 79.51(11) . .
N33A Fe2A N4A 161.15(12) . .
N44A Fe2A N5A 167.68(12) . .
N33A Fe2A N5A 94.06(11) . .
N4A Fe2A N5A 92.95(11) . .
N44A Fe2A Fe1A 98.62(8) . .
N33A Fe2A Fe1A 52.14(8) . .
N4A Fe2A Fe1A 144.75(9) . .
N5A Fe2A Fe1A 93.16(8) . .
N44A Fe2A Fe1A 87.95(8) . 2_676
N33A Fe2A Fe1A 142.66(9) . 2_676
N4A Fe2A Fe1A 53.57(8) . 2_676
N5A Fe2A Fe1A 95.43(8) . 2_676
Fe1A Fe2A Fe1A 91.28(2) . 2_676
N44A Fe2A Fe3A 140.94(9) . 2_676
N33A Fe2A Fe3A 99.44(8) . 2_676
N4A Fe2A Fe3A 98.41(8) . 2_676
N5A Fe2A Fe3A 49.41(8) . 2_676
Fe1A Fe2A Fe3A 61.051(19) . 2_676
Fe1A Fe2A Fe3A 61.700(19) 2_676 2_676
N44A Fe2A Fe3A 48.90(8) . .
N33A Fe2A Fe3A 91.35(9) . .
N4A Fe2A Fe3A 93.77(8) . .
N5A Fe2A Fe3A 142.25(9) . .
Fe1A Fe2A Fe3A 61.703(19) . .
Fe1A Fe2A Fe3A 60.303(19) 2_676 .
Fe3A Fe2A Fe3A 92.86(2) 2_676 .
N55A Fe3A N44A 89.03(12) 2_676 .
N55A Fe3A N5A 82.03(12) 2_676 2_676
N44A Fe3A N5A 166.26(12) . 2_676
N55A Fe3A N3A 167.57(12) 2_676 .
N44A Fe3A N3A 91.96(12) . .
N5A Fe3A N3A 94.57(12) 2_676 .
N55A Fe3A Fe2A 90.83(9) 2_676 2_676
N44A Fe3A Fe2A 137.63(9) . 2_676
N5A Fe3A Fe2A 53.41(9) 2_676 2_676
N3A Fe3A Fe2A 96.74(8) . 2_676
N55A Fe3A Fe1A 52.91(9) 2_676 2_676
N44A Fe3A Fe1A 88.62(9) . 2_676
N5A Fe3A Fe1A 94.20(9) 2_676 2_676
N3A Fe3A Fe1A 139.49(9) . 2_676
Fe2A Fe3A Fe1A 58.767(19) 2_676 2_676
N55A Fe3A Fe2A 99.70(9) 2_676 .
N44A Fe3A Fe2A 51.27(9) . .
N5A Fe3A Fe2A 140.55(9) 2_676 .
N3A Fe3A Fe2A 90.54(8) . .
Fe2A Fe3A Fe2A 87.15(2) 2_676 .
Fe1A Fe3A Fe2A 59.164(19) 2_676 .
N55A Fe3A Fe1A 140.76(9) 2_676 .
N44A Fe3A Fe1A 97.32(8) . .
N5A Fe3A Fe1A 96.20(8) 2_676 .
N3A Fe3A Fe1A 51.33(8) . .
Fe2A Fe3A Fe1A 59.003(19) 2_676 .
Fe1A Fe3A Fe1A 88.43(2) 2_676 .
Fe2A Fe3A Fe1A 57.930(19) . .
O1S C1S C2S 113.3(7) . .
C1S C2S C3S 101.4(6) . .
C4S C3S C2S 99.0(6) . .
O1S C4S C3S 108.8(7) . .
C1S O1S C4S 103.7(6) . .
C92A C91A P1 112.4(3) . .
C92B C91B P1 114.3(3) . .
C92C C91C P1 114.7(3) . .
C92D C91D P1 116.4(3) . .
C93A C92A C91A 113.2(3) . .
C93B C92B C91B 112.8(4) . .
O92D C92D O91D 105.6(4) . .
O92D C92D C91D 110.5(4) . .
O91D C92D C91D 110.0(4) . .
C94A C93A C92A 113.2(4) . .
C94B C93B C92B 112.4(4) . .
O91D C93D C94D 103.8(4) . .
O92D C94D C93D 104.3(4) . .
C92D O91D C93D 104.9(3) . .
C92D O92D C94D 107.0(3) . .
C91C P1 C91A 109.3(2) . .
C91C P1 C91B 109.0(2) . .
C91A P1 C91B 109.3(2) . .
C91C P1 C91D 110.7(2) . .
C91A P1 C91D 112.7(2) . .
C91B P1 C91D 105.7(2) . .
C4B C2B C3B 112.2(3) . .
C4B C2B C5B 112.5(3) . .
C3B C2B C5B 114.0(3) . .
C4B C2B C1B 106.1(3) . .
C3B C2B C1B 106.2(3) . .
C5B C2B C1B 105.1(3) . .
N3B C3B C2B 115.7(3) . .
N4B C4B C2B 116.0(3) . .
N5B C5B C2B 116.9(3) . .
C32B C31B N3B 126.0(3) . .
C32B C31B C36B 118.0(3) . .
N3B C31B C36B 116.0(3) . .
C33B C32B C31B 121.0(4) . .
C34B C33B C32B 120.8(4) . .
C33B C34B C35B 119.3(4) . .
C36B C35B C34B 121.2(4) . .
C35B C36B N33B 123.8(3) . .
C35B C36B C31B 119.8(3) . .
N33B C36B C31B 116.4(3) . .
C42B C41B C46B 118.7(3) . .
C42B C41B N4B 125.4(3) . .
C46B C41B N4B 115.8(3) . .
C43B C42B C41B 120.6(3) . .
C44B C43B C42B 120.5(3) . .
C43B C44B C45B 119.6(3) . .
C44B C45B C46B 120.7(3) . .
C45B C46B N44B 125.2(3) . .
C45B C46B C41B 119.7(3) . .
N44B C46B C41B 115.1(3) . .
C52B C51B N5B 124.8(3) . .
C52B C51B C56B 118.1(3) . 2_767
N5B C51B C56B 117.1(3) . 2_767
C53B C52B C51B 121.3(3) 2_767 .
C52B C53B C54B 120.2(3) 2_767 .
C55B C54B C53B 119.2(3) . .
C54B C55B C56B 121.8(3) . .
N55B C56B C55B 124.0(3) . .
N55B C56B C51B 116.6(3) . 2_767
C55B C56B C51B 119.3(3) . 2_767
C31B N3B C3B 112.1(3) . .
C31B N3B Fe1B 110.7(2) . .
C3B N3B Fe1B 127.4(2) . .
C31B N3B Fe3B 115.0(2) . .
C3B N3B Fe3B 111.0(2) . .
Fe1B N3B Fe3B 75.46(9) . .
C41B N4B C4B 110.7(3) . .
C41B N4B Fe2B 111.0(2) . .
C4B N4B Fe2B 126.7(2) . .
C41B N4B Fe1B 114.6(2) . .
C4B N4B Fe1B 112.2(2) . .
Fe2B N4B Fe1B 77.93(10) . .
C51B N5B C5B 111.5(3) . .
C51B N5B Fe2B 117.9(2) . .
C5B N5B Fe2B 111.6(2) . .
C51B N5B Fe3B 110.2(2) . .
C5B N5B Fe3B 124.1(2) . .
Fe2B N5B Fe3B 78.18(10) . .
C36B N33B Fe1B 112.9(2) . .
C36B N33B Fe2B 120.7(2) . 2_767
Fe1B N33B Fe2B 80.02(10) . 2_767
C46B N44B Fe2B 114.1(2) . .
C46B N44B Fe3B 118.5(2) . 2_767
Fe2B N44B Fe3B 76.65(10) . 2_767
C56B N55B Fe3B 113.0(2) . 2_767
C56B N55B Fe1B 120.2(2) . .
Fe3B N55B Fe1B 75.51(10) 2_767 .
N33B Fe1B N4B 167.12(12) . .
N33B Fe1B N3B 80.17(12) . .
N4B Fe1B N3B 93.13(11) . .
N33B Fe1B N55B 90.70(12) . .
N4B Fe1B N55B 93.09(11) . .
N3B Fe1B N55B 163.83(11) . .
N33B Fe1B Fe3B 99.61(8) . 2_767
N4B Fe1B Fe3B 92.40(8) . 2_767
N3B Fe1B Fe3B 142.63(8) . 2_767
N55B Fe1B Fe3B 51.85(8) . 2_767
N33B Fe1B Fe3B 88.25(9) . .
N4B Fe1B Fe3B 96.45(8) . .
N3B Fe1B Fe3B 52.66(8) . .
N55B Fe1B Fe3B 141.05(8) . .
Fe3B Fe1B Fe3B 89.99(2) 2_767 .
N33B Fe1B Fe2B 141.06(9) . .
N4B Fe1B Fe2B 50.33(8) . .
N3B Fe1B Fe2B 97.25(8) . .
N55B Fe1B Fe2B 98.21(8) . .
Fe3B Fe1B Fe2B 59.625(19) 2_767 .
Fe3B Fe1B Fe2B 61.459(19) . .
N33B Fe1B Fe2B 50.07(8) . 2_767
N4B Fe1B Fe2B 142.01(8) . 2_767
N3B Fe1B Fe2B 93.07(8) . 2_767
N55B Fe1B Fe2B 91.18(8) . 2_767
Fe3B Fe1B Fe2B 61.613(19) 2_767 2_767
Fe3B Fe1B Fe2B 59.252(19) . 2_767
Fe2B Fe1B Fe2B 91.70(2) . 2_767
N44B Fe2B N33B 90.10(12) . 2_767
N44B Fe2B N4B 81.12(12) . .
N33B Fe2B N4B 167.91(12) 2_767 .
N44B Fe2B N5B 164.93(12) . .
N33B Fe2B N5B 91.41(12) 2_767 .
N4B Fe2B N5B 94.94(11) . .
N44B Fe2B Fe3B 54.73(8) . 2_767
N33B Fe2B Fe3B 88.50(9) 2_767 2_767
N4B Fe2B Fe3B 93.13(8) . 2_767
N5B Fe2B Fe3B 140.30(8) . 2_767
N44B Fe2B Fe1B 91.94(8) . .
N33B Fe2B Fe1B 137.54(9) 2_767 .
N4B Fe2B Fe1B 51.74(8) . .
N5B Fe2B Fe1B 97.02(8) . .
Fe3B Fe2B Fe1B 59.310(18) 2_767 .
N44B Fe2B Fe1B 101.60(8) . 2_767
N33B Fe2B Fe1B 49.91(8) 2_767 2_767
N4B Fe2B Fe1B 140.01(8) . 2_767
N5B Fe2B Fe1B 90.80(8) . 2_767
Fe3B Fe2B Fe1B 59.733(19) 2_767 2_767
Fe1B Fe2B Fe1B 88.30(2) . 2_767
N44B Fe2B Fe3B 142.29(8) . .
N33B Fe2B Fe3B 96.63(8) 2_767 .
N4B Fe2B Fe3B 95.39(8) . .
N5B Fe2B Fe3B 52.29(8) . .
Fe3B Fe2B Fe3B 88.29(2) 2_767 .
Fe1B Fe2B Fe3B 58.818(18) . .
Fe1B Fe2B Fe3B 58.188(18) 2_767 .
N55B Fe3B N3B 164.74(12) 2_767 .
N55B Fe3B N5B 79.04(11) 2_767 .
N3B Fe3B N5B 94.26(11) . .
N55B Fe3B N44B 90.04(11) 2_767 2_767
N3B Fe3B N44B 94.33(11) . 2_767
N5B Fe3B N44B 166.40(11) . 2_767
N55B Fe3B Fe1B 52.64(8) 2_767 2_767
N3B Fe3B Fe1B 141.87(8) . 2_767
N5B Fe3B Fe1B 90.45(8) . 2_767
N44B Fe3B Fe1B 89.29(8) 2_767 2_767
N55B Fe3B Fe2B 99.97(8) 2_767 2_767
N3B Fe3B Fe2B 93.85(8) . 2_767
N5B Fe3B Fe2B 140.98(8) . 2_767
N44B Fe3B Fe2B 48.62(8) 2_767 2_767
Fe1B Fe3B Fe2B 61.068(19) 2_767 2_767
N55B Fe3B Fe1B 141.83(9) 2_767 .
N3B Fe3B Fe1B 51.88(8) . .
N5B Fe3B Fe1B 95.68(8) . .
N44B Fe3B Fe1B 97.92(8) 2_767 .
Fe1B Fe3B Fe1B 90.01(2) 2_767 .
Fe2B Fe3B Fe1B 61.016(19) 2_767 .
N55B Fe3B Fe2B 90.68(8) 2_767 .
N3B Fe3B Fe2B 95.36(8) . .
N5B Fe3B Fe2B 49.54(8) . .
N44B Fe3B Fe2B 139.70(8) 2_767 .
Fe1B Fe3B Fe2B 60.199(19) 2_767 .
Fe2B Fe3B Fe2B 91.71(2) 2_767 .
Fe1B Fe3B Fe2B 59.723(18) . .
O11S C11S C12S 108.4(10) . .
C13S C12S C11S 108.2(11) . .
C12S C13S C14S 103.6(10) . .
O11S C14S C13S 108.9(9) . .
C11S O11S C14S 102.8(8) . .
C93C C92C C91C 116.0(5) . .
C92C C93C C94C 116.2(7) . .
C12T C13T C14T 104.2(11) . .
C13T C12T C11T 105.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.537(5) .
C2A C3A 1.521(5) .
C2A C5A 1.526(5) 2_676
C2A C4A 1.530(5) 2_676
C3A N3A 1.473(5) .
C4A N4A 1.477(4) .
C4A C2A 1.530(5) 2_676
C5A N5A 1.478(5) .
C5A C2A 1.526(5) 2_676
C31A C32A 1.398(5) .
C31A C36A 1.414(5) .
C31A N3A 1.422(5) .
C32A C33A 1.388(6) .
C33A C34A 1.382(6) .
C34A C35A 1.384(5) .
C35A C36A 1.395(5) .
C36A N33A 1.395(5) .
C41A N4A 1.397(5) .
C41A C42A 1.398(5) .
C41A C46A 1.419(5) .
C42A C43A 1.386(5) .
C43A C44A 1.381(6) .
C44A C45A 1.389(5) .
C45A C46A 1.387(5) .
C46A N44A 1.400(4) .
C51A C52A 1.387(5) .
C51A C56A 1.409(5) .
C51A N5A 1.420(4) .
C52A C53A 1.388(5) .
C53A C54A 1.387(6) .
C54A C55A 1.382(6) .
C55A C56A 1.382(5) .
C56A N55A 1.400(5) .
N3A Fe3A 2.062(3) .
N3A Fe1A 2.107(3) .
N4A Fe2A 2.107(3) .
N4A Fe1A 2.153(3) 2_676
N5A Fe3A 2.013(3) 2_676
N5A Fe2A 2.129(3) .
N33A Fe1A 2.083(3) .
N33A Fe2A 2.103(3) .
N44A Fe3A 2.001(3) .
N44A Fe2A 2.071(3) .
N55A Fe3A 1.962(3) 2_676
N55A Fe1A 2.116(3) .
Fe1A N4A 2.153(3) 2_676
Fe1A Fe2A 2.5480(7) .
Fe1A Fe2A 2.5775(7) 2_676
Fe1A Fe3A 2.6075(7) 2_676
Fe1A Fe3A 2.6475(7) .
Fe2A Fe1A 2.5775(7) 2_676
Fe2A Fe3A 2.5854(7) 2_676
Fe2A Fe3A 2.6135(7) .
Fe3A N55A 1.962(3) 2_676
Fe3A N5A 2.013(3) 2_676
Fe3A Fe2A 2.5854(7) 2_676
Fe3A Fe1A 2.6075(7) 2_676
C1S O1S 1.360(9) .
C1S C2S 1.408(9) .
C2S C3S 1.628(10) .
C3S C4S 1.438(9) .
C4S O1S 1.391(9) .
C91A C92A 1.537(5) .
C91A P1 1.794(4) .
C91B C92B 1.521(6) .
C91B P1 1.803(4) .
C91C C92C 1.520(6) .
C91C P1 1.794(4) .
C91D C92D 1.504(6) .
C91D P1 1.808(4) .
C92A C93A 1.520(6) .
C92B C93B 1.518(6) .
C92D O92D 1.394(6) .
C92D O91D 1.395(5) .
C93A C94A 1.513(6) .
C93B C94B 1.505(7) .
C93D O91D 1.433(5) .
C93D C94D 1.514(7) .
C94D O92D 1.429(6) .
C1B C2B 1.546(5) .
C2B C4B 1.521(5) .
C2B C3B 1.523(5) .
C2B C5B 1.524(5) .
C3B N3B 1.476(4) .
C4B N4B 1.469(5) .
C5B N5B 1.473(4) .
C31B C32B 1.397(5) .
C31B N3B 1.410(4) .
C31B C36B 1.420(5) .
C32B C33B 1.386(5) .
C33B C34B 1.375(6) .
C34B C35B 1.387(5) .
C35B C36B 1.385(5) .
C36B N33B 1.401(4) .
C41B C42B 1.393(5) .
C41B C46B 1.411(5) .
C41B N4B 1.420(5) .
C42B C43B 1.391(5) .
C43B C44B 1.379(5) .
C44B C45B 1.389(5) .
C45B C46B 1.391(5) .
C46B N44B 1.395(4) .
C51B C52B 1.406(5) .
C51B N5B 1.418(4) .
C51B C56B 1.418(5) 2_767
C52B C53B 1.387(5) 2_767
C53B C52B 1.387(5) 2_767
C53B C54B 1.389(5) .
C54B C55B 1.386(5) .
C55B C56B 1.391(5) .
C56B N55B 1.389(4) .
C56B C51B 1.418(5) 2_767
N3B Fe1B 2.099(3) .
N3B Fe3B 2.121(3) .
N4B Fe2B 2.052(3) .
N4B Fe1B 2.093(3) .
N5B Fe2B 2.061(3) .
N5B Fe3B 2.143(3) .
N33B Fe1B 2.032(3) .
N33B Fe2B 2.037(3) 2_767
N44B Fe2B 1.982(3) .
N44B Fe3B 2.157(3) 2_767
N55B Fe3B 2.081(3) 2_767
N55B Fe1B 2.103(3) .
Fe1B Fe3B 2.5616(7) 2_767
Fe1B Fe3B 2.5826(7) .
Fe1B Fe2B 2.6070(7) .
Fe1B Fe2B 2.6158(7) 2_767
Fe2B N33B 2.037(3) 2_767
Fe2B Fe3B 2.5699(7) 2_767
Fe2B Fe1B 2.6157(7) 2_767
Fe2B Fe3B 2.6519(7) .
Fe3B N55B 2.081(3) 2_767
Fe3B N44B 2.156(3) 2_767
Fe3B Fe1B 2.5615(7) 2_767
Fe3B Fe2B 2.5699(7) 2_767
C11S O11S 1.423(10) .
C11S C12S 1.497(13) .
C12S C13S 1.439(14) .
C13S C14S 1.483(12) .
C14S O11S 1.473(10) .
C92C C93C 1.459(8) .
C93C C94C 1.498(10) .
C93E C94E 1.494(16) .
C14T C13T 1.470(12) .
C13T C12T 1.460(14) .
C12T C11T 1.528(12) .
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
C5A C2A C3A N3A -75.5(4) 2_676 .
C4A C2A C3A N3A 53.8(4) 2_676 .
C1A C2A C3A N3A 169.6(3) . .
C36A C31A C32A C33A 0.5(5) . .
N3A C31A C32A C33A -179.4(3) . .
C31A C32A C33A C34A 0.1(6) . .
C32A C33A C34A C35A -0.9(6) . .
C33A C34A C35A C36A 1.0(6) . .
C34A C35A C36A N33A 178.6(3) . .
C34A C35A C36A C31A -0.4(5) . .
C32A C31A C36A C35A -0.4(5) . .
N3A C31A C36A C35A 179.5(3) . .
C32A C31A C36A N33A -179.4(3) . .
N3A C31A C36A N33A 0.5(5) . .
N4A C41A C42A C43A 180.0(4) . .
C46A C41A C42A C43A -1.5(6) . .
C41A C42A C43A C44A -1.1(6) . .
C42A C43A C44A C45A 1.8(6) . .
C43A C44A C45A C46A 0.3(6) . .
C44A C45A C46A N44A 176.3(4) . .
C44A C45A C46A C41A -3.0(6) . .
N4A C41A C46A C45A -177.8(3) . .
C42A C41A C46A C45A 3.5(5) . .
N4A C41A C46A N44A 2.9(5) . .
C42A C41A C46A N44A -175.8(3) . .
C56A C51A C52A C53A 1.8(6) . .
N5A C51A C52A C53A -176.3(4) . .
C51A C52A C53A C54A -0.8(6) . .
C52A C53A C54A C55A -1.1(6) . .
C53A C54A C55A C56A 1.9(6) . .
C54A C55A C56A N55A 178.1(4) . .
C54A C55A C56A C51A -0.9(6) . .
C52A C51A C56A C55A -0.9(5) . .
N5A C51A C56A C55A 177.4(3) . .
C52A C51A C56A N55A 180.0(3) . .
N5A C51A C56A N55A -1.7(5) . .
C32A C31A N3A C3A -26.6(5) . .
C36A C31A N3A C3A 153.5(3) . .
C32A C31A N3A Fe3A 103.7(3) . .
C36A C31A N3A Fe3A -76.2(3) . .
C32A C31A N3A Fe1A -169.0(3) . .
C36A C31A N3A Fe1A 11.1(4) . .
C2A C3A N3A C31A -165.6(3) . .
C2A C3A N3A Fe3A 62.9(3) . .
C2A C3A N3A Fe1A -29.1(4) . .
C42A C41A N4A C4A 12.2(5) . .
C46A C41A N4A C4A -166.3(3) . .
C42A C41A N4A Fe2A 162.4(3) . .
C46A C41A N4A Fe2A -16.1(4) . .
C42A C41A N4A Fe1A -115.2(4) . 2_676
C46A C41A N4A Fe1A 66.3(4) . 2_676
C2A C4A N4A C41A 164.5(3) 2_676 .
C2A C4A N4A Fe2A 20.3(4) 2_676 .
C2A C4A N4A Fe1A -64.8(3) 2_676 2_676
C52A C51A N5A C5A 20.2(5) . .
C56A C51A N5A C5A -158.0(3) . .
C52A C51A N5A Fe3A 167.4(3) . 2_676
C56A C51A N5A Fe3A -10.7(4) . 2_676
C52A C51A N5A Fe2A -107.7(4) . .
C56A C51A N5A Fe2A 74.2(3) . .
C2A C5A N5A C51A 166.3(3) 2_676 .
C2A C5A N5A Fe3A 25.7(4) 2_676 2_676
C2A C5A N5A Fe2A -64.9(4) 2_676 .
C35A C36A N33A Fe1A 168.9(3) . .
C31A C36A N33A Fe1A -12.1(4) . .
C35A C36A N33A Fe2A -106.7(3) . .
C31A C36A N33A Fe2A 72.3(4) . .
C45A C46A N44A Fe3A 101.2(4) . .
C41A C46A N44A Fe3A -79.5(4) . .
C45A C46A N44A Fe2A -167.0(3) . .
C41A C46A N44A Fe2A 12.3(4) . .
C55A C56A N55A Fe3A -165.1(3) . 2_676
C51A C56A N55A Fe3A 13.9(4) . 2_676
C55A C56A N55A Fe1A 104.2(4) . .
C51A C56A N55A Fe1A -76.8(3) . .
C36A N33A Fe1A N3A 13.8(2) . .
Fe2A N33A Fe1A N3A -99.66(10) . .
C36A N33A Fe1A N55A -158.6(2) . .
Fe2A N33A Fe1A N55A 87.93(10) . .
C36A N33A Fe1A N4A -54.4(6) . 2_676
Fe2A N33A Fe1A N4A -167.9(4) . 2_676
C36A N33A Fe1A Fe2A 113.5(2) . .
C36A N33A Fe1A Fe2A 100.4(2) . 2_676
Fe2A N33A Fe1A Fe2A -13.05(17) . 2_676
C36A N33A Fe1A Fe3A 154.4(2) . 2_676
Fe2A N33A Fe1A Fe3A 40.90(8) . 2_676
C36A N33A Fe1A Fe3A 62.6(2) . .
Fe2A N33A Fe1A Fe3A -50.83(7) . .
C31A N3A Fe1A N33A -13.2(2) . .
C3A N3A Fe1A N33A -149.6(3) . .
Fe3A N3A Fe1A N33A 99.96(11) . .
C31A N3A Fe1A N55A 24.0(6) . .
C3A N3A Fe1A N55A -112.4(5) . .
Fe3A N3A Fe1A N55A 137.2(5) . .
C31A N3A Fe1A N4A 153.9(2) . 2_676
C3A N3A Fe1A N4A 17.5(3) . 2_676
Fe3A N3A Fe1A N4A -92.92(10) . 2_676
C31A N3A Fe1A Fe2A -65.0(2) . .
C3A N3A Fe1A Fe2A 158.5(3) . .
Fe3A N3A Fe1A Fe2A 48.15(7) . .
C31A N3A Fe1A Fe2A -153.8(2) . 2_676
C3A N3A Fe1A Fe2A 69.7(3) . 2_676
Fe3A N3A Fe1A Fe2A -40.70(8) . 2_676
C31A N3A Fe1A Fe3A -105.2(2) . 2_676
C3A N3A Fe1A Fe3A 118.3(2) . 2_676
Fe3A N3A Fe1A Fe3A 7.92(17) . 2_676
C31A N3A Fe1A Fe3A -113.1(2) . .
C3A N3A Fe1A Fe3A 110.4(3) . .
C56A N55A Fe1A N33A 8.8(3) . .
Fe3A N55A Fe1A N33A -102.42(11) 2_676 .
C56A N55A Fe1A N3A -27.7(7) . .
Fe3A N55A Fe1A N3A -138.9(5) 2_676 .
C56A N55A Fe1A N4A -157.8(3) . 2_676
Fe3A N55A Fe1A N4A 91.00(11) 2_676 2_676
C56A N55A Fe1A Fe2A 61.6(2) . .
Fe3A N55A Fe1A Fe2A -49.60(8) 2_676 .
C56A N55A Fe1A Fe2A 150.1(2) . 2_676
Fe3A N55A Fe1A Fe2A 38.93(9) 2_676 2_676
C56A N55A Fe1A Fe3A 111.2(3) . 2_676
C56A N55A Fe1A Fe3A 100.3(2) . .
Fe3A N55A Fe1A Fe3A -10.94(17) 2_676 .
C46A N44A Fe2A N33A 148.1(2) . .
Fe3A N44A Fe2A N33A -91.49(11) . .
C46A N44A Fe2A N4A -15.9(2) . .
Fe3A N44A Fe2A N4A 104.49(11) . .
C46A N44A Fe2A N5A 37.1(7) . .
Fe3A N44A Fe2A N5A 157.5(5) . .
C46A N44A Fe2A Fe1A -160.2(2) . .
Fe3A N44A Fe2A Fe1A -39.79(8) . .
C46A N44A Fe2A Fe1A -69.2(2) . 2_676
Fe3A N44A Fe2A Fe1A 51.20(7) . 2_676
C46A N44A Fe2A Fe3A -106.4(2) . 2_676
Fe3A N44A Fe2A Fe3A 14.04(17) . 2_676
C46A N44A Fe2A Fe3A -120.4(3) . .
C36A N33A Fe2A N44A -8.0(3) . .
Fe1A N33A Fe2A N44A 100.67(11) . .
C36A N33A Fe2A N4A 48.9(5) . .
Fe1A N33A Fe2A N4A 157.6(3) . .
C36A N33A Fe2A N5A 160.5(3) . .
Fe1A N33A Fe2A N5A -90.85(11) . .
C36A N33A Fe2A Fe1A -108.7(3) . .
C36A N33A Fe2A Fe1A -95.1(3) . 2_676
Fe1A N33A Fe2A Fe1A 13.60(17) . 2_676
C36A N33A Fe2A Fe3A -150.0(2) . 2_676
Fe1A N33A Fe2A Fe3A -41.35(8) . 2_676
C36A N33A Fe2A Fe3A -56.9(3) . .
Fe1A N33A Fe2A Fe3A 51.77(7) . .
C41A N4A Fe2A N44A 17.2(2) . .
C4A N4A Fe2A N44A 161.8(3) . .
Fe1A N4A Fe2A N44A -95.25(10) 2_676 .
C41A N4A Fe2A N33A -41.2(5) . .
C4A N4A Fe2A N33A 103.4(4) . .
Fe1A N4A Fe2A N33A -153.7(3) 2_676 .
C41A N4A Fe2A N5A -152.9(2) . .
C4A N4A Fe2A N5A -8.4(3) . .
Fe1A N4A Fe2A N5A 94.57(10) 2_676 .
C41A N4A Fe2A Fe1A 107.4(2) . .
C4A N4A Fe2A Fe1A -108.1(3) . .
Fe1A N4A Fe2A Fe1A -5.13(17) 2_676 .
C41A N4A Fe2A Fe1A 112.5(3) . 2_676
C4A N4A Fe2A Fe1A -103.0(3) . 2_676
C41A N4A Fe2A Fe3A 157.7(2) . 2_676
C4A N4A Fe2A Fe3A -57.8(3) . 2_676
Fe1A N4A Fe2A Fe3A 45.19(7) 2_676 2_676
C41A N4A Fe2A Fe3A 64.2(2) . .
C4A N4A Fe2A Fe3A -151.2(3) . .
Fe1A N4A Fe2A Fe3A -48.26(6) 2_676 .
C51A N5A Fe2A N44A 102.0(6) . .
C5A N5A Fe2A N44A -25.0(7) . .
Fe3A N5A Fe2A N44A -150.4(5) 2_676 .
C51A N5A Fe2A N33A -8.6(3) . .
C5A N5A Fe2A N33A -135.6(2) . .
Fe3A N5A Fe2A N33A 98.96(11) 2_676 .
C51A N5A Fe2A N4A 153.9(2) . .
C5A N5A Fe2A N4A 26.9(2) . .
Fe3A N5A Fe2A N4A -98.55(11) 2_676 .
C51A N5A Fe2A Fe1A -60.9(2) . .
C5A N5A Fe2A Fe1A 172.1(2) . .
Fe3A N5A Fe2A Fe1A 46.71(7) 2_676 .
C51A N5A Fe2A Fe1A -152.5(2) . 2_676
C5A N5A Fe2A Fe1A 80.5(2) . 2_676
Fe3A N5A Fe2A Fe1A -44.88(7) 2_676 2_676
C51A N5A Fe2A Fe3A -107.6(3) . 2_676
C5A N5A Fe2A Fe3A 125.4(3) . 2_676
C51A N5A Fe2A Fe3A -106.1(2) . .
C5A N5A Fe2A Fe3A 126.9(2) . .
Fe3A N5A Fe2A Fe3A 1.48(17) 2_676 .
N33A Fe1A Fe2A N44A -83.68(13) . .
N3A Fe1A Fe2A N44A -7.70(11) . .
N55A Fe1A Fe2A N44A -175.07(11) . .
N4A Fe1A Fe2A N44A 91.80(15) 2_676 .
Fe2A Fe1A Fe2A N44A 88.12(8) 2_676 .
Fe3A Fe1A Fe2A N44A 144.46(8) 2_676 .
Fe3A Fe1A Fe2A N44A 33.21(8) . .
N3A Fe1A Fe2A N33A 75.98(13) . .
N55A Fe1A Fe2A N33A -91.39(13) . .
N4A Fe1A Fe2A N33A 175.47(16) 2_676 .
Fe2A Fe1A Fe2A N33A 171.80(11) 2_676 .
Fe3A Fe1A Fe2A N33A -131.86(10) 2_676 .
Fe3A Fe1A Fe2A N33A 116.89(10) . .
N33A Fe1A Fe2A N4A -167.68(18) . .
N3A Fe1A Fe2A N4A -91.70(16) . .
N55A Fe1A Fe2A N4A 100.93(16) . .
N4A Fe1A Fe2A N4A 7.8(3) 2_676 .
Fe2A Fe1A Fe2A N4A 4.12(14) 2_676 .
Fe3A Fe1A Fe2A N4A 60.46(14) 2_676 .
Fe3A Fe1A Fe2A N4A -50.79(14) . .
N33A Fe1A Fe2A N5A 92.69(13) . .
N3A Fe1A Fe2A N5A 168.67(11) . .
N55A Fe1A Fe2A N5A 1.30(11) . .
N4A Fe1A Fe2A N5A -91.84(15) 2_676 .
Fe2A Fe1A Fe2A N5A -95.51(8) 2_676 .
Fe3A Fe1A Fe2A N5A -39.17(8) 2_676 .
Fe3A Fe1A Fe2A N5A -150.42(8) . .
N33A Fe1A Fe2A Fe1A -171.80(11) . 2_676
N3A Fe1A Fe2A Fe1A -95.82(8) . 2_676
N55A Fe1A Fe2A Fe1A 96.81(8) . 2_676
N4A Fe1A Fe2A Fe1A 3.67(13) 2_676 2_676
Fe2A Fe1A Fe2A Fe1A 0.0 2_676 2_676
Fe3A Fe1A Fe2A Fe1A 56.339(18) 2_676 2_676
Fe3A Fe1A Fe2A Fe1A -54.912(18) . 2_676
N33A Fe1A Fe2A Fe3A 131.86(10) . 2_676
N3A Fe1A Fe2A Fe3A -152.16(8) . 2_676
N55A Fe1A Fe2A Fe3A 40.47(8) . 2_676
N4A Fe1A Fe2A Fe3A -52.67(13) 2_676 2_676
Fe2A Fe1A Fe2A Fe3A -56.340(18) 2_676 2_676
Fe3A Fe1A Fe2A Fe3A -111.25(2) . 2_676
N33A Fe1A Fe2A Fe3A -116.89(10) . .
N3A Fe1A Fe2A Fe3A -40.91(8) . .
N55A Fe1A Fe2A Fe3A 151.72(8) . .
N4A Fe1A Fe2A Fe3A 58.59(13) 2_676 .
Fe2A Fe1A Fe2A Fe3A 54.911(18) 2_676 .
Fe3A Fe1A Fe2A Fe3A 111.25(2) 2_676 .
C46A N44A Fe3A N55A 6.8(3) . 2_676
Fe2A N44A Fe3A N55A -103.27(11) . 2_676
C46A N44A Fe3A N5A -42.4(6) . 2_676
Fe2A N44A Fe3A N5A -152.5(5) . 2_676
C46A N44A Fe3A N3A -160.8(3) . .
Fe2A N44A Fe3A N3A 89.12(11) . .
C46A N44A Fe3A Fe2A 97.0(3) . 2_676
Fe2A N44A Fe3A Fe2A -13.10(16) . 2_676
C46A N44A Fe3A Fe1A 59.8(3) . 2_676
Fe2A N44A Fe3A Fe1A -50.36(7) . 2_676
C46A N44A Fe3A Fe2A 110.1(3) . .
C46A N44A Fe3A Fe1A 148.0(3) . .
Fe2A N44A Fe3A Fe1A 37.88(8) . .
C31A N3A Fe3A N55A -84.1(6) . 2_676
C3A N3A Fe3A N55A 45.1(7) . 2_676
Fe1A N3A Fe3A N55A 167.8(5) . 2_676
C31A N3A Fe3A N44A 10.3(3) . .
C3A N3A Fe3A N44A 139.5(2) . .
Fe1A N3A Fe3A N44A -97.81(11) . .
C31A N3A Fe3A N5A -157.6(2) . 2_676
C3A N3A Fe3A N5A -28.4(2) . 2_676
Fe1A N3A Fe3A N5A 94.29(11) . 2_676
C31A N3A Fe3A Fe2A 148.7(2) . 2_676
C3A N3A Fe3A Fe2A -82.0(2) . 2_676
Fe1A N3A Fe3A Fe2A 40.64(8) . 2_676
C31A N3A Fe3A Fe1A 100.4(2) . 2_676
C3A N3A Fe3A Fe1A -130.3(2) . 2_676
Fe1A N3A Fe3A Fe1A -7.65(17) . 2_676
C31A N3A Fe3A Fe2A 61.5(2) . .
C3A N3A Fe3A Fe2A -169.2(2) . .
Fe1A N3A Fe3A Fe2A -46.55(7) . .
C31A N3A Fe3A Fe1A 108.1(3) . .
C3A N3A Fe3A Fe1A -122.7(3) . .
N44A Fe2A Fe3A N55A 80.84(14) . 2_676
N33A Fe2A Fe3A N55A 170.12(12) . 2_676
N4A Fe2A Fe3A N55A 8.27(12) . 2_676
N5A Fe2A Fe3A N55A -91.48(16) . 2_676
Fe1A Fe2A Fe3A N55A -145.10(9) . 2_676
Fe1A Fe2A Fe3A N55A -35.45(9) 2_676 2_676
Fe3A Fe2A Fe3A N55A -90.36(9) 2_676 2_676
N33A Fe2A Fe3A N44A 89.28(13) . .
N4A Fe2A Fe3A N44A -72.57(13) . .
N5A Fe2A Fe3A N44A -172.33(17) . .
Fe1A Fe2A Fe3A N44A 134.06(11) . .
Fe1A Fe2A Fe3A N44A -116.29(11) 2_676 .
Fe3A Fe2A Fe3A N44A -171.20(11) 2_676 .
N44A Fe2A Fe3A N5A 170.05(17) . 2_676
N33A Fe2A Fe3A N5A -100.67(15) . 2_676
N4A Fe2A Fe3A N5A 97.48(15) . 2_676
N5A Fe2A Fe3A N5A -2.3(3) . 2_676
Fe1A Fe2A Fe3A N5A -55.89(13) . 2_676
Fe1A Fe2A Fe3A N5A 53.76(13) 2_676 2_676
Fe3A Fe2A Fe3A N5A -1.15(13) 2_676 2_676
N44A Fe2A Fe3A N3A -92.08(13) . .
N33A Fe2A Fe3A N3A -2.80(12) . .
N4A Fe2A Fe3A N3A -164.65(12) . .
N5A Fe2A Fe3A N3A 95.60(15) . .
Fe1A Fe2A Fe3A N3A 41.98(8) . .
Fe1A Fe2A Fe3A N3A 151.63(9) 2_676 .
Fe3A Fe2A Fe3A N3A 96.72(8) 2_676 .
N44A Fe2A Fe3A Fe2A 171.20(11) . 2_676
N33A Fe2A Fe3A Fe2A -99.52(8) . 2_676
N4A Fe2A Fe3A Fe2A 98.63(8) . 2_676
N5A Fe2A Fe3A Fe2A -1.13(13) . 2_676
Fe1A Fe2A Fe3A Fe2A -54.742(18) . 2_676
Fe1A Fe2A Fe3A Fe2A 54.908(18) 2_676 2_676
Fe3A Fe2A Fe3A Fe2A 0.000(1) 2_676 2_676
N44A Fe2A Fe3A Fe1A 116.29(11) . 2_676
N33A Fe2A Fe3A Fe1A -154.43(8) . 2_676
N4A Fe2A Fe3A Fe1A 43.72(8) . 2_676
N5A Fe2A Fe3A Fe1A -56.03(13) . 2_676
Fe1A Fe2A Fe3A Fe1A -109.65(2) . 2_676
Fe3A Fe2A Fe3A Fe1A -54.908(18) 2_676 2_676
N44A Fe2A Fe3A Fe1A -134.06(11) . .
N33A Fe2A Fe3A Fe1A -44.78(8) . .
N4A Fe2A Fe3A Fe1A 153.37(8) . .
N5A Fe2A Fe3A Fe1A 53.62(13) . .
Fe1A Fe2A Fe3A Fe1A 109.65(2) 2_676 .
Fe3A Fe2A Fe3A Fe1A 54.743(18) 2_676 .
N33A Fe1A Fe3A N55A 108.39(17) . 2_676
N3A Fe1A Fe3A N55A -175.88(18) . 2_676
N55A Fe1A Fe3A N55A 17.2(3) . 2_676
N4A Fe1A Fe3A N55A -83.96(17) 2_676 2_676
Fe2A Fe1A Fe3A N55A 63.07(15) . 2_676
Fe2A Fe1A Fe3A N55A -44.86(15) 2_676 2_676
Fe3A Fe1A Fe3A N55A 9.08(15) 2_676 2_676
N33A Fe1A Fe3A N44A 10.90(12) . .
N3A Fe1A Fe3A N44A 86.63(14) . .
N55A Fe1A Fe3A N44A -80.34(16) . .
N4A Fe1A Fe3A N44A 178.55(11) 2_676 .
Fe2A Fe1A Fe3A N44A -34.42(9) . .
Fe2A Fe1A Fe3A N44A -142.35(9) 2_676 .
Fe3A Fe1A Fe3A N44A -88.41(9) 2_676 .
N33A Fe1A Fe3A N5A -166.64(12) . 2_676
N3A Fe1A Fe3A N5A -90.90(14) . 2_676
N55A Fe1A Fe3A N5A 102.13(15) . 2_676
N4A Fe1A Fe3A N5A 1.02(11) 2_676 2_676
Fe2A Fe1A Fe3A N5A 148.05(9) . 2_676
Fe2A Fe1A Fe3A N5A 40.12(9) 2_676 2_676
Fe3A Fe1A Fe3A N5A 94.06(9) 2_676 2_676
N33A Fe1A Fe3A N3A -75.73(13) . .
N55A Fe1A Fe3A N3A -166.97(17) . .
N4A Fe1A Fe3A N3A 91.92(13) 2_676 .
Fe2A Fe1A Fe3A N3A -121.05(11) . .
Fe2A Fe1A Fe3A N3A 131.02(11) 2_676 .
Fe3A Fe1A Fe3A N3A -175.04(11) 2_676 .
N33A Fe1A Fe3A Fe2A 153.25(8) . 2_676
N3A Fe1A Fe3A Fe2A -131.02(11) . 2_676
N55A Fe1A Fe3A Fe2A 62.01(13) . 2_676
N4A Fe1A Fe3A Fe2A -39.10(8) 2_676 2_676
Fe2A Fe1A Fe3A Fe2A 107.93(2) . 2_676
Fe3A Fe1A Fe3A Fe2A 53.941(18) 2_676 2_676
N33A Fe1A Fe3A Fe1A 99.31(8) . 2_676
N3A Fe1A Fe3A Fe1A 175.04(11) . 2_676
N55A Fe1A Fe3A Fe1A 8.07(13) . 2_676
N4A Fe1A Fe3A Fe1A -93.04(8) 2_676 2_676
Fe2A Fe1A Fe3A Fe1A 53.992(18) . 2_676
Fe2A Fe1A Fe3A Fe1A -53.941(18) 2_676 2_676
Fe3A Fe1A Fe3A Fe1A 0.0 2_676 2_676
N33A Fe1A Fe3A Fe2A 45.31(8) . .
N3A Fe1A Fe3A Fe2A 121.05(11) . .
N55A Fe1A Fe3A Fe2A -45.92(13) . .
N4A Fe1A Fe3A Fe2A -147.03(8) 2_676 .
Fe2A Fe1A Fe3A Fe2A -107.93(2) 2_676 .
Fe3A Fe1A Fe3A Fe2A -53.991(18) 2_676 .
O1S C1S C2S C3S -7.0(9) . .
C1S C2S C3S C4S -15.4(8) . .
C2S C3S C4S O1S 33.0(8) . .
C2S C1S O1S C4S 27.7(9) . .
C3S C4S O1S C1S -39.0(8) . .
P1 C91A C92A C93A -165.7(3) . .
P1 C91B C92B C93B 174.2(3) . .
P1 C91D C92D O92D -69.8(4) . .
P1 C91D C92D O91D 46.5(5) . .
C91A C92A C93A C94A 72.8(5) . .
C91B C92B C93B C94B -176.3(4) . .
O91D C93D C94D O92D -9.4(5) . .
O92D C92D O91D C93D -39.1(4) . .
C91D C92D O91D C93D -158.4(4) . .
C94D C93D O91D C92D 29.2(5) . .
O91D C92D O92D C94D 33.1(4) . .
C91D C92D O92D C94D 152.0(4) . .
C93D C94D O92D C92D -13.9(5) . .
C92C C91C P1 C91A 173.0(3) . .
C92C C91C P1 C91B 53.6(4) . .
C92C C91C P1 C91D -62.3(4) . .
C92A C91A P1 C91C -58.3(3) . .
C92A C91A P1 C91B 60.9(3) . .
C92A C91A P1 C91D 178.1(3) . .
C92B C91B P1 C91C 165.0(3) . .
C92B C91B P1 C91A 45.6(4) . .
C92B C91B P1 C91D -76.0(4) . .
C92D C91D P1 C91C -69.5(4) . .
C92D C91D P1 C91A 53.3(4) . .
C92D C91D P1 C91B 172.6(3) . .
C4B C2B C3B N3B 50.2(4) . .
C5B C2B C3B N3B -79.1(4) . .
C1B C2B C3B N3B 165.6(3) . .
C3B C2B C4B N4B -79.9(4) . .
C5B C2B C4B N4B 50.2(4) . .
C1B C2B C4B N4B 164.6(3) . .
C4B C2B C5B N5B -76.8(4) . .
C3B C2B C5B N5B 52.3(4) . .
C1B C2B C5B N5B 168.1(3) . .
N3B C31B C32B C33B 177.3(3) . .
C36B C31B C32B C33B -1.2(5) . .
C31B C32B C33B C34B 0.4(6) . .
C32B C33B C34B C35B 1.0(6) . .
C33B C34B C35B C36B -1.6(6) . .
C34B C35B C36B N33B -177.5(3) . .
C34B C35B C36B C31B 0.7(5) . .
C32B C31B C36B C35B 0.7(5) . .
N3B C31B C36B C35B -178.0(3) . .
C32B C31B C36B N33B 179.0(3) . .
N3B C31B C36B N33B 0.3(5) . .
C46B C41B C42B C43B -3.4(5) . .
N4B C41B C42B C43B 174.7(3) . .
C41B C42B C43B C44B -0.1(5) . .
C42B C43B C44B C45B 2.6(5) . .
C43B C44B C45B C46B -1.4(5) . .
C44B C45B C46B N44B 179.5(3) . .
C44B C45B C46B C41B -2.1(5) . .
C42B C41B C46B C45B 4.5(5) . .
N4B C41B C46B C45B -173.8(3) . .
C42B C41B C46B N44B -177.0(3) . .
N4B C41B C46B N44B 4.7(4) . .
N5B C51B C52B C53B 173.4(3) . 2_767
C56B C51B C52B C53B -3.6(5) 2_767 2_767
C52B C53B C54B C55B -1.1(6) 2_767 .
C53B C54B C55B C56B 0.9(6) . .
C54B C55B C56B N55B 179.3(3) . .
C54B C55B C56B C51B 1.6(5) . 2_767
C32B C31B N3B C3B -16.4(5) . .
C36B C31B N3B C3B 162.2(3) . .
C32B C31B N3B Fe1B -165.2(3) . .
C36B C31B N3B Fe1B 13.4(4) . .
C32B C31B N3B Fe3B 111.7(3) . .
C36B C31B N3B Fe3B -69.7(3) . .
C2B C3B N3B C31B -164.0(3) . .
C2B C3B N3B Fe1B -21.6(4) . .
C2B C3B N3B Fe3B 65.9(3) . .
C42B C41B N4B C4B -24.5(5) . .
C46B C41B N4B C4B 153.7(3) . .
C42B C41B N4B Fe2B -170.4(3) . .
C46B C41B N4B Fe2B 7.7(4) . .
C42B C41B N4B Fe1B 103.6(3) . .
C46B C41B N4B Fe1B -78.2(3) . .
C2B C4B N4B C41B -164.5(3) . .
C2B C4B N4B Fe2B -25.2(4) . .
C2B C4B N4B Fe1B 66.1(3) . .
C52B C51B N5B C5B -24.4(5) . .
C56B C51B N5B C5B 152.6(3) 2_767 .
C52B C51B N5B Fe2B 106.7(3) . .
C56B C51B N5B Fe2B -76.3(3) 2_767 .
C52B C51B N5B Fe3B -166.3(3) . .
C56B C51B N5B Fe3B 10.7(4) 2_767 .
C2B C5B N5B C51B -161.5(3) . .
C2B C5B N5B Fe2B 64.2(3) . .
C2B C5B N5B Fe3B -25.9(4) . .
C35B C36B N33B Fe1B 163.7(3) . .
C31B C36B N33B Fe1B -14.6(4) . .
C35B C36B N33B Fe2B -104.5(4) . 2_767
C31B C36B N33B Fe2B 77.2(4) . 2_767
C45B C46B N44B Fe2B 162.9(3) . .
C41B C46B N44B Fe2B -15.5(4) . .
C45B C46B N44B Fe3B -109.7(3) . 2_767
C41B C46B N44B Fe3B 71.9(3) . 2_767
C55B C56B N55B Fe3B -159.8(3) . 2_767
C51B C56B N55B Fe3B 17.9(4) 2_767 2_767
C55B C56B N55B Fe1B 114.0(3) . .
C51B C56B N55B Fe1B -68.2(4) 2_767 .
C36B N33B Fe1B N4B -42.7(7) . .
Fe2B N33B Fe1B N4B -161.9(5) 2_767 .
C36B N33B Fe1B N3B 16.7(2) . .
Fe2B N33B Fe1B N3B -102.47(11) 2_767 .
C36B N33B Fe1B N55B -149.9(2) . .
Fe2B N33B Fe1B N55B 90.95(11) 2_767 .
C36B N33B Fe1B Fe3B 158.8(2) . 2_767
Fe2B N33B Fe1B Fe3B 39.60(9) 2_767 2_767
C36B N33B Fe1B Fe3B 69.1(2) . .
Fe2B N33B Fe1B Fe3B -50.10(7) 2_767 .
C36B N33B Fe1B Fe2B 106.1(2) . .
Fe2B N33B Fe1B Fe2B -13.07(18) 2_767 .
C36B N33B Fe1B Fe2B 119.2(3) . 2_767
C41B N4B Fe1B N33B -97.2(6) . .
C4B N4B Fe1B N33B 30.1(7) . .
Fe2B N4B Fe1B N33B 155.0(5) . .
C41B N4B Fe1B N3B -155.4(2) . .
C4B N4B Fe1B N3B -28.1(2) . .
Fe2B N4B Fe1B N3B 96.83(10) . .
C41B N4B Fe1B N55B 9.7(2) . .
C4B N4B Fe1B N55B 137.0(2) . .
Fe2B N4B Fe1B N55B -98.10(10) . .
C41B N4B Fe1B Fe3B 61.6(2) . 2_767
C4B N4B Fe1B Fe3B -171.1(2) . 2_767
Fe2B N4B Fe1B Fe3B -46.19(7) . 2_767
C41B N4B Fe1B Fe3B 151.9(2) . .
C4B N4B Fe1B Fe3B -80.8(2) . .
Fe2B N4B Fe1B Fe3B 44.07(8) . .
C41B N4B Fe1B Fe2B 107.8(2) . .
C4B N4B Fe1B Fe2B -124.9(3) . .
C41B N4B Fe1B Fe2B 105.6(2) . 2_767
C4B N4B Fe1B Fe2B -127.1(2) . 2_767
Fe2B N4B Fe1B Fe2B -2.21(17) . 2_767
C31B N3B Fe1B N33B -16.3(2) . .
C3B N3B Fe1B N33B -159.1(3) . .
Fe3B N3B Fe1B N33B 95.34(11) . .
C31B N3B Fe1B N4B 152.6(2) . .
C3B N3B Fe1B N4B 9.8(3) . .
Fe3B N3B Fe1B N4B -95.73(10) . .
C31B N3B Fe1B N55B 40.2(5) . .
C3B N3B Fe1B N55B -102.6(5) . .
Fe3B N3B Fe1B N55B 151.8(4) . .
C31B N3B Fe1B Fe3B -109.3(2) . 2_767
C3B N3B Fe1B Fe3B 107.9(3) . 2_767
Fe3B N3B Fe1B Fe3B 2.34(17) . 2_767
C31B N3B Fe1B Fe3B -111.6(2) . .
C3B N3B Fe1B Fe3B 105.6(3) . .
C31B N3B Fe1B Fe2B -157.0(2) . .
C3B N3B Fe1B Fe2B 60.2(3) . .
Fe3B N3B Fe1B Fe2B -45.34(7) . .
C31B N3B Fe1B Fe2B -64.9(2) . 2_767
C3B N3B Fe1B Fe2B 152.4(3) . 2_767
Fe3B N3B Fe1B Fe2B 46.77(7) . 2_767
C56B N55B Fe1B N33B 6.8(3) . .
Fe3B N55B Fe1B N33B -101.69(10) 2_767 .
C56B N55B Fe1B N4B -160.9(3) . .
Fe3B N55B Fe1B N4B 90.62(10) 2_767 .
C56B N55B Fe1B N3B -48.4(5) . .
Fe3B N55B Fe1B N3B -156.9(4) 2_767 .
C56B N55B Fe1B Fe3B 108.5(3) . 2_767
C56B N55B Fe1B Fe3B 94.9(3) . .
Fe3B N55B Fe1B Fe3B -13.61(16) 2_767 .
C56B N55B Fe1B Fe2B 148.7(2) . .
Fe3B N55B Fe1B Fe2B 40.27(7) 2_767 .
C56B N55B Fe1B Fe2B 56.8(3) . 2_767
Fe3B N55B Fe1B Fe2B -51.62(6) 2_767 2_767
C46B N44B Fe2B N33B -156.3(2) . 2_767
Fe3B N44B Fe2B N33B 88.09(10) 2_767 2_767
C46B N44B Fe2B N4B 15.3(2) . .
Fe3B N44B Fe2B N4B -100.27(10) 2_767 .
C46B N44B Fe2B N5B -60.5(5) . .
Fe3B N44B Fe2B N5B -176.1(4) 2_767 .
C46B N44B Fe2B Fe3B 115.6(2) . 2_767
C46B N44B Fe2B Fe1B 66.1(2) . .
Fe3B N44B Fe2B Fe1B -49.50(6) 2_767 .
C46B N44B Fe2B Fe1B 154.7(2) . 2_767
Fe3B N44B Fe2B Fe1B 39.16(8) 2_767 2_767
C46B N44B Fe2B Fe3B 102.6(2) . .
Fe3B N44B Fe2B Fe3B -12.93(17) 2_767 .
C41B N4B Fe2B N44B -12.4(2) . .
C4B N4B Fe2B N44B -151.6(3) . .
Fe1B N4B Fe2B N44B 99.61(11) . .
C41B N4B Fe2B N33B 31.6(7) . 2_767
C4B N4B Fe2B N33B -107.6(6) . 2_767
Fe1B N4B Fe2B N33B 143.5(5) . 2_767
C41B N4B Fe2B N5B 153.0(2) . .
C4B N4B Fe2B N5B 13.8(3) . .
Fe1B N4B Fe2B N5B -95.06(10) . .
C41B N4B Fe2B Fe3B -65.9(2) . 2_767
C4B N4B Fe2B Fe3B 154.9(3) . 2_767
Fe1B N4B Fe2B Fe3B 46.04(7) . 2_767
C41B N4B Fe2B Fe1B -112.0(2) . .
C4B N4B Fe2B Fe1B 108.8(3) . .
C41B N4B Fe2B Fe1B -109.8(2) . 2_767
C4B N4B Fe2B Fe1B 110.9(3) . 2_767
Fe1B N4B Fe2B Fe1B 2.11(17) . 2_767
C41B N4B Fe2B Fe3B -154.5(2) . .
C4B N4B Fe2B Fe3B 66.3(3) . .
Fe1B N4B Fe2B Fe3B -42.54(7) . .
C51B N5B Fe2B N44B -86.2(5) . .
C5B N5B Fe2B N44B 44.9(5) . .
Fe3B N5B Fe2B N44B 167.1(4) . .
C51B N5B Fe2B N33B 9.5(2) . 2_767
C5B N5B Fe2B N33B 140.5(2) . 2_767
Fe3B N5B Fe2B N33B -97.30(10) . 2_767
C51B N5B Fe2B N4B -160.2(2) . .
C5B N5B Fe2B N4B -29.2(2) . .
Fe3B N5B Fe2B N4B 93.01(10) . .
C51B N5B Fe2B Fe3B 98.8(2) . 2_767
C5B N5B Fe2B Fe3B -130.16(19) . 2_767
Fe3B N5B Fe2B Fe3B -7.95(16) . 2_767
C51B N5B Fe2B Fe1B 147.8(2) . .
C5B N5B Fe2B Fe1B -81.2(2) . .
Fe3B N5B Fe2B Fe1B 41.00(7) . .
C51B N5B Fe2B Fe1B 59.4(2) . 2_767
C5B N5B Fe2B Fe1B -169.6(2) . 2_767
Fe3B N5B Fe2B Fe1B -47.38(6) . 2_767
C51B N5B Fe2B Fe3B 106.8(3) . .
C5B N5B Fe2B Fe3B -122.2(2) . .
N33B Fe1B Fe2B N44B 111.54(16) . .
N4B Fe1B Fe2B N44B -77.09(13) . .
N3B Fe1B Fe2B N44B -165.14(11) . .
N55B Fe1B Fe2B N44B 10.11(12) . .
Fe3B Fe1B Fe2B N44B 46.21(8) 2_767 .
Fe3B Fe1B Fe2B N44B 154.79(9) . .
Fe2B Fe1B Fe2B N44B 101.55(8) 2_767 .
N33B Fe1B Fe2B N33B 19.3(3) . 2_767
N4B Fe1B Fe2B N33B -169.36(17) . 2_767
N3B Fe1B Fe2B N33B 102.59(15) . 2_767
N55B Fe1B Fe2B N33B -82.16(15) . 2_767
Fe3B Fe1B Fe2B N33B -46.06(13) 2_767 2_767
Fe3B Fe1B Fe2B N33B 62.52(13) . 2_767
Fe2B Fe1B Fe2B N33B 9.28(13) 2_767 2_767
N33B Fe1B Fe2B N4B -171.37(18) . .
N3B Fe1B Fe2B N4B -88.04(13) . .
N55B Fe1B Fe2B N4B 87.20(13) . .
Fe3B Fe1B Fe2B N4B 123.30(11) 2_767 .
Fe3B Fe1B Fe2B N4B -128.12(11) . .
Fe2B Fe1B Fe2B N4B 178.64(11) 2_767 .
N33B Fe1B Fe2B N5B -80.60(16) . .
N4B Fe1B Fe2B N5B 90.76(13) . .
N3B Fe1B Fe2B N5B 2.72(11) . .
N55B Fe1B Fe2B N5B 177.97(11) . .
Fe3B Fe1B Fe2B N5B -145.93(8) 2_767 .
Fe3B Fe1B Fe2B N5B -37.35(8) . .
Fe2B Fe1B Fe2B N5B -90.59(8) 2_767 .
N33B Fe1B Fe2B Fe3B 65.33(14) . 2_767
N4B Fe1B Fe2B Fe3B -123.30(11) . 2_767
N3B Fe1B Fe2B Fe3B 148.65(8) . 2_767
N55B Fe1B Fe2B Fe3B -36.10(8) . 2_767
Fe3B Fe1B Fe2B Fe3B 108.58(2) . 2_767
Fe2B Fe1B Fe2B Fe3B 55.337(18) 2_767 2_767
N33B Fe1B Fe2B Fe1B 9.99(14) . 2_767
N4B Fe1B Fe2B Fe1B -178.64(11) . 2_767
N3B Fe1B Fe2B Fe1B 93.31(8) . 2_767
N55B Fe1B Fe2B Fe1B -91.44(8) . 2_767
Fe3B Fe1B Fe2B Fe1B -55.338(18) 2_767 2_767
Fe3B Fe1B Fe2B Fe1B 53.242(17) . 2_767
Fe2B Fe1B Fe2B Fe1B 0.0 2_767 2_767
N33B Fe1B Fe2B Fe3B -43.25(14) . .
N4B Fe1B Fe2B Fe3B 128.12(11) . .
N3B Fe1B Fe2B Fe3B 40.07(8) . .
N55B Fe1B Fe2B Fe3B -144.68(8) . .
Fe3B Fe1B Fe2B Fe3B -108.58(2) 2_767 .
Fe2B Fe1B Fe2B Fe3B -53.243(17) 2_767 .
C31B N3B Fe3B N55B -96.5(5) . 2_767
C3B N3B Fe3B N55B 32.2(6) . 2_767
Fe1B N3B Fe3B N55B 157.1(4) . 2_767
C31B N3B Fe3B N5B -159.7(2) . .
C3B N3B Fe3B N5B -31.0(2) . .
Fe1B N3B Fe3B N5B 93.88(10) . .
C31B N3B Fe3B N44B 9.7(3) . 2_767
C3B N3B Fe3B N44B 138.4(2) . 2_767
Fe1B N3B Fe3B N44B -96.67(10) . 2_767
C31B N3B Fe3B Fe1B 104.1(2) . 2_767
C3B N3B Fe3B Fe1B -127.2(2) . 2_767
Fe1B N3B Fe3B Fe1B -2.30(16) . 2_767
C31B N3B Fe3B Fe2B 58.5(2) . 2_767
C3B N3B Fe3B Fe2B -172.8(2) . 2_767
Fe1B N3B Fe3B Fe2B -47.92(7) . 2_767
C31B N3B Fe3B Fe1B 106.4(3) . .
C3B N3B Fe3B Fe1B -124.9(3) . .
C31B N3B Fe3B Fe2B 150.6(2) . .
C3B N3B Fe3B Fe2B -80.8(2) . .
Fe1B N3B Fe3B Fe2B 44.16(7) . .
C51B N5B Fe3B N55B -15.2(2) . 2_767
C5B N5B Fe3B N55B -151.3(3) . 2_767
Fe2B N5B Fe3B N55B 100.42(11) . 2_767
C51B N5B Fe3B N3B 150.9(2) . .
C5B N5B Fe3B N3B 14.8(3) . .
Fe2B N5B Fe3B N3B -93.42(10) . .
C51B N5B Fe3B N44B 21.9(6) . 2_767
C5B N5B Fe3B N44B -114.2(5) . 2_767
Fe2B N5B Fe3B N44B 137.5(4) . 2_767
C51B N5B Fe3B Fe1B -67.0(2) . 2_767
C5B N5B Fe3B Fe1B 156.9(3) . 2_767
Fe2B N5B Fe3B Fe1B 48.71(7) . 2_767
C51B N5B Fe3B Fe2B -107.6(2) . 2_767
C5B N5B Fe3B Fe2B 116.3(2) . 2_767
Fe2B N5B Fe3B Fe2B 8.06(16) . 2_767
C51B N5B Fe3B Fe1B -157.0(2) . .
C5B N5B Fe3B Fe1B 66.9(3) . .
Fe2B N5B Fe3B Fe1B -41.34(7) . .
C51B N5B Fe3B Fe2B -115.7(2) . .
C5B N5B Fe3B Fe2B 108.2(3) . .
N33B Fe1B Fe3B N55B 110.58(15) . 2_767
N4B Fe1B Fe3B N55B -81.44(15) . 2_767
N3B Fe1B Fe3B N55B -170.45(16) . 2_767
N55B Fe1B Fe3B N55B 21.6(3) . 2_767
Fe3B Fe1B Fe3B N55B 10.97(13) 2_767 2_767
Fe2B Fe1B Fe3B N55B -43.89(13) . 2_767
Fe2B Fe1B Fe3B N55B 67.39(13) 2_767 2_767
N33B Fe1B Fe3B N3B -78.96(13) . .
N4B Fe1B Fe3B N3B 89.01(13) . .
N55B Fe1B Fe3B N3B -167.91(16) . .
Fe3B Fe1B Fe3B N3B -178.58(10) 2_767 .
Fe2B Fe1B Fe3B N3B 126.56(10) . .
Fe2B Fe1B Fe3B N3B -122.16(10) 2_767 .
N33B Fe1B Fe3B N5B -169.93(11) . .
N4B Fe1B Fe3B N5B -1.96(11) . .
N3B Fe1B Fe3B N5B -90.97(12) . .
N55B Fe1B Fe3B N5B 101.11(15) . .
Fe3B Fe1B Fe3B N5B 90.45(8) 2_767 .
Fe2B Fe1B Fe3B N5B 35.59(8) . .
Fe2B Fe1B Fe3B N5B 146.87(8) 2_767 .
N33B Fe1B Fe3B N44B 10.33(12) . 2_767
N4B Fe1B Fe3B N44B 178.31(11) . 2_767
N3B Fe1B Fe3B N44B 89.29(13) . 2_767
N55B Fe1B Fe3B N44B -78.62(15) . 2_767
Fe3B Fe1B Fe3B N44B -89.28(8) 2_767 2_767
Fe2B Fe1B Fe3B N44B -144.14(8) . 2_767
Fe2B Fe1B Fe3B N44B -32.86(8) 2_767 2_767
N33B Fe1B Fe3B Fe1B 99.62(8) . 2_767
N4B Fe1B Fe3B Fe1B -92.41(8) . 2_767
N3B Fe1B Fe3B Fe1B 178.58(10) . 2_767
N55B Fe1B Fe3B Fe1B 10.66(13) . 2_767
Fe3B Fe1B Fe3B Fe1B 0.001(1) 2_767 2_767
Fe2B Fe1B Fe3B Fe1B -54.861(17) . 2_767
Fe2B Fe1B Fe3B Fe1B 56.420(18) 2_767 2_767
N33B Fe1B Fe3B Fe2B 43.20(8) . 2_767
N4B Fe1B Fe3B Fe2B -148.83(8) . 2_767
N3B Fe1B Fe3B Fe2B 122.16(10) . 2_767
N55B Fe1B Fe3B Fe2B -45.76(13) . 2_767
Fe3B Fe1B Fe3B Fe2B -56.419(17) 2_767 2_767
Fe2B Fe1B Fe3B Fe2B -111.28(2) . 2_767
N33B Fe1B Fe3B Fe2B 154.48(9) . .
N4B Fe1B Fe3B Fe2B -37.55(8) . .
N3B Fe1B Fe3B Fe2B -126.56(10) . .
N55B Fe1B Fe3B Fe2B 65.52(13) . .
Fe3B Fe1B Fe3B Fe2B 54.862(17) 2_767 .
Fe2B Fe1B Fe3B Fe2B 111.28(2) 2_767 .
N44B Fe2B Fe3B N55B 110.52(16) . 2_767
N33B Fe2B Fe3B N55B 11.71(12) 2_767 2_767
N4B Fe2B Fe3B N55B -167.02(11) . 2_767
N5B Fe2B Fe3B N55B -74.94(13) . 2_767
Fe3B Fe2B Fe3B N55B 99.99(8) 2_767 2_767
Fe1B Fe2B Fe3B N55B 154.63(8) . 2_767
Fe1B Fe2B Fe3B N55B 45.08(8) 2_767 2_767
N44B Fe2B Fe3B N3B -83.50(16) . .
N33B Fe2B Fe3B N3B 177.68(12) 2_767 .
N4B Fe2B Fe3B N3B -1.05(11) . .
N5B Fe2B Fe3B N3B 91.04(13) . .
Fe3B Fe2B Fe3B N3B -94.03(8) 2_767 .
Fe1B Fe2B Fe3B N3B -39.40(8) . .
Fe1B Fe2B Fe3B N3B -148.94(8) 2_767 .
N44B Fe2B Fe3B N5B -174.54(17) . .
N33B Fe2B Fe3B N5B 86.64(13) 2_767 .
N4B Fe2B Fe3B N5B -92.08(13) . .
Fe3B Fe2B Fe3B N5B 174.93(10) 2_767 .
Fe1B Fe2B Fe3B N5B -130.43(10) . .
Fe1B Fe2B Fe3B N5B 120.02(10) 2_767 .
N44B Fe2B Fe3B N44B 19.7(3) . 2_767
N33B Fe2B Fe3B N44B -79.15(15) 2_767 2_767
N4B Fe2B Fe3B N44B 102.13(15) . 2_767
N5B Fe2B Fe3B N44B -165.79(16) . 2_767
Fe3B Fe2B Fe3B N44B 9.14(12) 2_767 2_767
Fe1B Fe2B Fe3B N44B 63.77(12) . 2_767
Fe1B Fe2B Fe3B N44B -45.77(12) 2_767 2_767
N44B Fe2B Fe3B Fe1B 65.44(14) . 2_767
N33B Fe2B Fe3B Fe1B -33.38(9) 2_767 2_767
N4B Fe2B Fe3B Fe1B 147.90(9) . 2_767
N5B Fe2B Fe3B Fe1B -120.02(10) . 2_767
Fe3B Fe2B Fe3B Fe1B 54.909(18) 2_767 2_767
Fe1B Fe2B Fe3B Fe1B 109.54(2) . 2_767
N44B Fe2B Fe3B Fe2B 10.53(14) . 2_767
N33B Fe2B Fe3B Fe2B -88.29(9) 2_767 2_767
N4B Fe2B Fe3B Fe2B 92.99(8) . 2_767
N5B Fe2B Fe3B Fe2B -174.93(10) . 2_767
Fe3B Fe2B Fe3B Fe2B 0.0 2_767 2_767
Fe1B Fe2B Fe3B Fe2B 54.634(18) . 2_767
Fe1B Fe2B Fe3B Fe2B -54.910(18) 2_767 2_767
N44B Fe2B Fe3B Fe1B -44.11(14) . .
N33B Fe2B Fe3B Fe1B -142.92(9) 2_767 .
N4B Fe2B Fe3B Fe1B 38.35(8) . .
N5B Fe2B Fe3B Fe1B 130.43(10) . .
Fe3B Fe2B Fe3B Fe1B -54.635(18) 2_767 .
Fe1B Fe2B Fe3B Fe1B -109.54(2) 2_767 .
O11S C11S C12S C13S 9.5(17) . .
C11S C12S C13S C14S 8.5(17) . .
C12S C13S C14S O11S -23.5(16) . .
C12S C11S O11S C14S -23.2(13) . .
C13S C14S O11S C11S 29.3(13) . .
P1 C91C C92C C93C 165.4(6) . .
C91C C92C C93C C94C 49.9(13) . .
C14T C13T C12T C11T 29.9(14) . .
