#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:24:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133449.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_4133449
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            'C76 H78 F6 Fe6 N18 P'
_chemical_formula_weight         1723.63
_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                91.711(2)
_cell_angle_beta                 104.7845(19)
_cell_angle_gamma                117.9066(18)
_cell_formula_units_Z            2
_cell_length_a                   12.9618(9)
_cell_length_b                   13.4006(10)
_cell_length_c                   23.8340(18)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.526
_cell_measurement_theta_min      4.667
_cell_volume                     3482.9(4)
_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(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88483
_diffrn_reflns_theta_full        14.29
_diffrn_reflns_theta_max         14.29
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         11954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+2.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                9198
_reflns_number_total             11954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b10181_si_002.cif
_cod_data_source_block           s11e30kev
_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_sg_symbol_H-M      P-1
_cod_database_code               4133449
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
C1B C 0.1098(3) 0.2492(3) 0.17360(16) 0.0198(8) Uani 1 1 d .
H1BA H 0.0348 0.1788 0.1723 0.030 Uiso 1 1 calc R
H1BB H 0.1460 0.2959 0.2130 0.030 Uiso 1 1 calc R
H1BC H 0.1684 0.2293 0.1647 0.030 Uiso 1 1 calc R
C2B C 0.0787(3) 0.3176(3) 0.12761(15) 0.0161(7) Uani 1 1 d .
C3B C 0.0409(3) 0.2464(3) 0.06754(15) 0.0154(7) Uani 1 1 d .
H3BA H 0.1137 0.2450 0.0626 0.018 Uiso 1 1 calc R
H3BB H -0.0202 0.1666 0.0678 0.018 Uiso 1 1 calc R
C4B C -0.0208(3) 0.3359(3) 0.14089(15) 0.0155(7) Uani 1 1 d .
H4BA H -0.0974 0.2611 0.1307 0.019 Uiso 1 1 calc R
H4BB H 0.0038 0.3624 0.1838 0.019 Uiso 1 1 calc R
C5B C 0.1949(3) 0.4306(3) 0.13782(15) 0.0167(7) Uani 1 1 d .
H5BA H 0.2121 0.4748 0.1762 0.020 Uiso 1 1 calc R
H5BB H 0.2633 0.4148 0.1409 0.020 Uiso 1 1 calc R
C11B C -0.2801(3) 0.0909(3) 0.02878(16) 0.0216(8) Uani 1 1 d .
H11B H -0.2297 0.0837 0.0080 0.026 Uiso 1 1 calc R
C12B C -0.3507(4) -0.0025(3) 0.05132(17) 0.0269(9) Uani 1 1 d .
H12B H -0.3476 -0.0715 0.0461 0.032 Uiso 1 1 calc R
C13B C -0.4256(4) 0.0044(3) 0.08130(17) 0.0269(9) Uani 1 1 d .
H13B H -0.4739 -0.0586 0.0976 0.032 Uiso 1 1 calc R
C14B C -0.4280(3) 0.1064(3) 0.08691(16) 0.0241(8) Uani 1 1 d .
H14B H -0.4792 0.1146 0.1068 0.029 Uiso 1 1 calc R
C15B C -0.3553(3) 0.1955(3) 0.06337(15) 0.0195(8) Uani 1 1 d .
H15B H -0.3587 0.2646 0.0673 0.023 Uiso 1 1 calc R
C31B C -0.0695(3) 0.1966(3) -0.03591(14) 0.0133(7) Uani 1 1 d .
C32B C -0.0425(3) 0.1080(3) -0.04303(16) 0.0172(7) Uani 1 1 d .
H32B H 0.0215 0.1066 -0.0135 0.021 Uiso 1 1 calc R
C33B C 0.1076(3) 0.9775(3) 0.09250(16) 0.0205(8) Uani 1 1 d .
H33C H 0.0868 1.0359 0.0970 0.025 Uiso 1 1 calc R
C34B C 0.2034(3) 0.9781(3) 0.13565(16) 0.0212(8) Uani 1 1 d .
H34B H 0.2495 1.0378 0.1690 0.025 Uiso 1 1 calc R
C35B C 0.2313(3) 0.8910(3) 0.12963(15) 0.0178(7) Uani 1 1 d .
H35B H 0.2973 0.8918 0.1588 0.021 Uiso 1 1 calc R
C36B C 0.1633(3) 0.8022(3) 0.08104(15) 0.0135(7) Uani 1 1 d .
C41B C -0.1197(3) 0.4490(3) 0.13395(14) 0.0152(7) Uani 1 1 d .
C42B C -0.1848(3) 0.3920(3) 0.17217(15) 0.0182(8) Uani 1 1 d .
H42B H -0.1832 0.3255 0.1840 0.022 Uiso 1 1 calc R
C43B C -0.2516(3) 0.4320(3) 0.19289(16) 0.0219(8) Uani 1 1 d .
H43B H -0.2958 0.3922 0.2187 0.026 Uiso 1 1 calc R
C44B C -0.2550(3) 0.5292(3) 0.17665(16) 0.0230(8) Uani 1 1 d .
H44C H -0.3011 0.5558 0.1912 0.028 Uiso 1 1 calc R
C45B C -0.1899(3) 0.5878(3) 0.13852(16) 0.0204(8) Uani 1 1 d .
H45B H -0.1916 0.6544 0.1270 0.024 Uiso 1 1 calc R
C46B C -0.1231(3) 0.5480(3) 0.11778(14) 0.0135(7) Uani 1 1 d .
C51B C 0.3195(3) 0.5913(3) 0.10099(15) 0.0141(7) Uani 1 1 d .
C52B C 0.4104(3) 0.6383(3) 0.15515(16) 0.0183(8) Uani 1 1 d .
H52B H 0.3900 0.6196 0.1904 0.022 Uiso 1 1 calc R
C53B C -0.5312(3) 0.2872(3) -0.15771(17) 0.0224(8) Uani 1 1 d .
H53B H -0.5932 0.2552 -0.1948 0.027 Uiso 1 1 calc R
C54B C -0.5616(3) 0.2597(3) -0.10644(17) 0.0219(8) Uani 1 1 d .
H54B H -0.6447 0.2117 -0.1083 0.026 Uiso 1 1 calc R
C55B C -0.4710(3) 0.3021(3) -0.05249(16) 0.0180(8) Uani 1 1 d .
H55C H -0.4916 0.2814 -0.0175 0.022 Uiso 1 1 calc R
C56B C -0.3496(3) 0.3751(3) -0.04956(15) 0.0148(7) Uani 1 1 d .
N1B N -0.2792(3) 0.1911(3) 0.03483(13) 0.0194(7) Uani 1 1 d .
N3B N -0.0116(3) 0.2846(2) 0.01521(12) 0.0133(6) Uani 1 1 d .
N4B N -0.0472(3) 0.4187(2) 0.10965(12) 0.0143(6) Uani 1 1 d .
N5B N 0.1943(3) 0.5036(2) 0.09204(12) 0.0135(6) Uani 1 1 d .
N33B N 0.1856(3) 0.7103(2) 0.07364(12) 0.0140(6) Uani 1 1 d .
H33D H 0.2665 0.7298 0.0925 0.017 Uiso 1 1 calc R
N44B N -0.0500(3) 0.6041(2) 0.08100(12) 0.0129(6) Uani 1 1 d .
H44D H -0.0112 0.6834 0.0915 0.016 Uiso 1 1 calc R
N55B N -0.2492(3) 0.4236(2) 0.00221(12) 0.0145(6) Uani 1 1 d .
H55D H -0.2697 0.4356 0.0355 0.017 Uiso 1 1 calc R
Fe1B Fe -0.13112(4) 0.35155(4) 0.01693(2) 0.01223(12) Uani 1 1 d .
Fe2B Fe 0.06700(4) 0.55230(4) 0.07945(2) 0.01192(12) Uani 1 1 d .
Fe3B Fe 0.10555(4) 0.44419(4) 0.00592(2) 0.01149(12) Uani 1 1 d .
C1A C 0.3421(3) 0.8224(3) 0.53945(16) 0.0214(8) Uani 1 1 d .
H1AA H 0.2735 0.7870 0.5558 0.032 Uiso 1 1 calc R
H1AB H 0.3164 0.8474 0.5028 0.032 Uiso 1 1 calc R
H1AC H 0.4110 0.8888 0.5679 0.032 Uiso 1 1 calc R
C2A C 0.3819(3) 0.7344(3) 0.52675(15) 0.0165(7) Uani 1 1 d .
C3A C 0.2667(3) 0.6256(3) 0.49204(15) 0.0170(7) Uani 1 1 d .
H3AA H 0.2154 0.5926 0.5182 0.020 Uiso 1 1 calc R
H3AB H 0.2199 0.6463 0.4594 0.020 Uiso 1 1 calc R
C4A C 0.4470(3) 0.7230(3) 0.58696(15) 0.0169(7) Uani 1 1 d .
H4AA H 0.5239 0.7966 0.6042 0.020 Uiso 1 1 calc R
H4AB H 0.3947 0.7117 0.6127 0.020 Uiso 1 1 calc R
C5A C 0.5322(3) 0.2142(3) 0.51002(15) 0.0177(8) Uani 1 1 d .
H5AA H 0.4732 0.1330 0.4918 0.021 Uiso 1 1 calc R
H5AB H 0.5809 0.2149 0.5496 0.021 Uiso 1 1 calc R
C11A C 0.0859(3) 0.3410(3) 0.54283(16) 0.0205(8) Uani 1 1 d .
H11A H 0.0725 0.3125 0.5032 0.025 Uiso 1 1 calc R
C12A C -0.0130(3) 0.2953(3) 0.56480(17) 0.0233(8) Uani 1 1 d .
H12A H -0.0910 0.2358 0.5411 0.028 Uiso 1 1 calc R
C13A C 0.0042(4) 0.3380(4) 0.62191(18) 0.0297(9) Uani 1 1 d .
H13A H -0.0613 0.3082 0.6386 0.036 Uiso 1 1 calc R
C14A C 0.1189(4) 0.4252(4) 0.65411(18) 0.0308(10) Uani 1 1 d .
H14A H 0.1330 0.4574 0.6932 0.037 Uiso 1 1 calc R
C15A C 0.2135(4) 0.4654(3) 0.62915(16) 0.0234(8) Uani 1 1 d .
H15A H 0.2918 0.5255 0.6519 0.028 Uiso 1 1 calc R
C31A C 0.1777(3) 0.4486(3) 0.42505(15) 0.0156(7) Uani 1 1 d .
C32A C 0.0587(3) 0.4289(3) 0.41737(15) 0.0187(8) Uani 1 1 d .
H32A H 0.0450 0.4749 0.4425 0.022 Uiso 1 1 calc R
C33A C -0.0402(3) 0.3423(3) 0.37308(16) 0.0218(8) Uani 1 1 d .
H33A H -0.1206 0.3298 0.3683 0.026 Uiso 1 1 calc R
C34A C -0.0221(3) 0.2740(3) 0.33577(17) 0.0246(9) Uani 1 1 d .
H34A H -0.0896 0.2153 0.3056 0.029 Uiso 1 1 calc R
C35A C 0.9037(3) 0.7072(3) 0.65670(15) 0.0193(8) Uani 1 1 d .
H35A H 0.8907 0.7538 0.6817 0.023 Uiso 1 1 calc R
C36A C 0.8049(3) 0.6211(3) 0.61315(14) 0.0148(7) Uani 1 1 d .
C41A C 0.5072(3) 0.6096(3) 0.64833(14) 0.0141(7) Uani 1 1 d .
C42A C 0.5435(3) 0.6893(3) 0.69835(15) 0.0173(7) Uani 1 1 d .
H42A H 0.5623 0.7658 0.6945 0.021 Uiso 1 1 calc R
C43A C 0.5523(3) 0.6578(3) 0.75385(15) 0.0189(8) Uani 1 1 d .
H43A H 0.5757 0.7124 0.7875 0.023 Uiso 1 1 calc R
C44A C 0.5270(3) 0.5471(3) 0.76002(15) 0.0191(8) Uani 1 1 d .
H44A H 0.5305 0.5251 0.7977 0.023 Uiso 1 1 calc R
C45A C 0.4965(3) 0.4681(3) 0.71122(15) 0.0179(8) Uani 1 1 d .
H45A H 0.4811 0.3927 0.7159 0.022 Uiso 1 1 calc R
C46A C 0.4884(3) 0.4985(3) 0.65580(15) 0.0146(7) Uani 1 1 d .
C51A C 0.3626(3) 0.1971(3) 0.53837(15) 0.0163(7) Uani 1 1 d .
C52A C 0.3604(3) 0.1106(3) 0.57037(15) 0.0197(8) Uani 1 1 d .
H52A H 0.4310 0.1018 0.5824 0.024 Uiso 1 1 calc R
C53A C 0.2550(4) 0.0370(3) 0.58476(16) 0.0228(8) Uani 1 1 d .
H53A H 0.2542 -0.0214 0.6066 0.027 Uiso 1 1 calc R
C54A C 0.1526(3) 0.0491(3) 0.56735(16) 0.0216(8) Uani 1 1 d .
H54A H 0.0809 -0.0013 0.5770 0.026 Uiso 1 1 calc R
C55A C 0.1534(3) 0.1349(3) 0.53557(15) 0.0197(8) Uani 1 1 d .
H55A H 0.0821 0.1427 0.5235 0.024 Uiso 1 1 calc R
C56A C 0.2573(3) 0.2089(3) 0.52146(14) 0.0157(7) Uani 1 1 d .
N1A N 0.1994(3) 0.4231(3) 0.57395(13) 0.0203(7) Uani 1 1 d .
N3A N 0.2864(3) 0.5356(2) 0.46680(12) 0.0156(6) Uani 1 1 d .
N4A N 0.4782(3) 0.6291(2) 0.58893(12) 0.0139(6) Uani 1 1 d .
N5A N 0.4619(3) 0.2723(2) 0.51717(12) 0.0151(6) Uani 1 1 d .
N33A N 0.6811(3) 0.5923(2) 0.60417(12) 0.0147(6) Uani 1 1 d .
H33B H 0.6668 0.6014 0.6398 0.018 Uiso 1 1 calc R
N44A N 0.4516(3) 0.4207(2) 0.60422(12) 0.0160(6) Uani 1 1 d .
H44B H 0.4042 0.3450 0.6080 0.019 Uiso 1 1 calc R
N55A N 0.2681(3) 0.2965(3) 0.48827(12) 0.0163(6) Uani 1 1 d .
H55B H 0.1951 0.2782 0.4596 0.020 Uiso 1 1 calc R
Fe1A Fe 0.36096(4) 0.46789(4) 0.53410(2) 0.01319(12) Uani 1 1 d .
Fe2A Fe 0.59242(4) 0.64438(4) 0.54201(2) 0.01316(12) Uani 1 1 d .
Fe3A Fe 0.56737(4) 0.43726(4) 0.55945(2) 0.01394(12) Uani 1 1 d .
F1 F 0.5114(3) 0.9364(3) 0.71339(15) 0.0601(9) Uani 1 1 d .
F2 F 0.3267(3) 0.9273(3) 0.69650(12) 0.0552(8) Uani 1 1 d .
F3 F 0.3012(2) 0.8436(2) 0.77586(10) 0.0317(5) Uani 1 1 d .
F4 F 0.4847(2) 0.8512(2) 0.79287(11) 0.0428(7) Uani 1 1 d .
F5 F 0.3417(2) 0.7670(2) 0.70395(11) 0.0410(6) Uani 1 1 d .
F6 F 0.4705(2) 1.0133(2) 0.78586(12) 0.0418(6) Uani 1 1 d .
P P 0.40634(9) 0.89046(9) 0.74450(5) 0.0253(2) Uani 1 1 d .
C31S C 0.1450(3) 0.1405(3) 0.71675(12) 0.0517(14) Uani 1 1 d G
H31S H 0.1548 0.1736 0.6825 0.062 Uiso 1 1 calc R
C32S C 0.0922(3) 0.1716(3) 0.75290(15) 0.0546(14) Uani 1 1 d G
H32S H 0.0658 0.2259 0.7433 0.065 Uiso 1 1 calc R
C33S C 0.0779(3) 0.1231(3) 0.80306(14) 0.0554(15) Uani 1 1 d G
H33S H 0.0418 0.1443 0.8278 0.066 Uiso 1 1 calc R
N34S N 0.1164(3) 0.0436(3) 0.81706(12) 0.0600(13) Uani 1 1 d G
C35S C 0.1693(3) 0.0125(2) 0.78091(15) 0.0527(15) Uani 1 1 d G
H35S H 0.1957 -0.0419 0.7905 0.063 Uiso 1 1 calc R
C36S C 0.1836(3) 0.0610(3) 0.73075(13) 0.0526(14) Uani 1 1 d G
H36S H 0.2197 0.0397 0.7060 0.063 Uiso 1 1 calc R
C11S C 0.6216(4) 0.2845(4) 0.69062(19) 0.0336(10) Uani 1 1 d .
H11S H 0.5351 0.2484 0.6738 0.040 Uiso 1 1 calc R
C12S C 0.6669(4) 0.2472(4) 0.7385(2) 0.0374(11) Uani 1 1 d .
H12S H 0.6130 0.1873 0.7543 0.045 Uiso 1 1 calc R
C13S C 0.7926(5) 0.2977(4) 0.76365(19) 0.0378(11) Uani 1 1 d .
H13S H 0.8265 0.2729 0.7968 0.045 Uiso 1 1 calc R
C14S C 0.8669(4) 0.3844(4) 0.73967(18) 0.0319(10) Uani 1 1 d .
H14S H 0.9535 0.4211 0.7559 0.038 Uiso 1 1 calc R
C15S C 0.8133(4) 0.4172(4) 0.69146(19) 0.0347(10) Uani 1 1 d .
H15S H 0.8658 0.4776 0.6753 0.042 Uiso 1 1 calc R
N11S N 0.6915(3) 0.3690(3) 0.66581(16) 0.0362(9) Uani 1 1 d .
N21S N 0.2507(3) -0.0673(2) 0.40650(10) 0.0380(9) Uani 1 1 d G
C22S C 0.2773(3) -0.0689(2) 0.35366(11) 0.0370(11) Uani 1 1 d G
H22S H 0.3154 -0.1114 0.3460 0.044 Uiso 1 1 calc R
C23S C 0.2483(3) -0.0083(3) 0.31197(9) 0.0373(11) Uani 1 1 d G
H23S H 0.2665 -0.0094 0.2759 0.045 Uiso 1 1 calc R
C24S C 0.1926(3) 0.0538(2) 0.32312(10) 0.0378(11) Uani 1 1 d G
H24S H 0.1727 0.0953 0.2946 0.045 Uiso 1 1 calc R
C25S C 0.1660(3) 0.0554(2) 0.37596(12) 0.0321(10) Uani 1 1 d G
H25S H 0.1279 0.0979 0.3836 0.038 Uiso 1 1 calc R
C26S C 0.1951(3) -0.0052(2) 0.41765(9) 0.0342(10) Uani 1 1 d G
H26S H 0.1769 -0.0041 0.4538 0.041 Uiso 1 1 calc R
C1S C 0.7322(3) 0.7251(3) 1.01804(18) 0.0245(9) Uani 1 1 d .
H1S H 0.7898 0.7402 1.0555 0.029 Uiso 1 1 calc R
C2S C 0.7331(4) 0.8116(4) 0.9916(2) 0.0343(10) Uani 1 1 d .
H2S H 0.7925 0.8882 1.0103 0.041 Uiso 1 1 calc R
C3S C 0.6511(4) 0.7925(4) 0.9384(2) 0.0402(12) Uani 1 1 d .
H3S H 0.6530 0.8555 0.9205 0.048 Uiso 1 1 calc R
C4S C 0.5656(4) 0.6829(4) 0.91052(19) 0.0362(11) Uani 1 1 d .
H4S H 0.5080 0.6697 0.8734 0.043 Uiso 1 1 calc R
C5S C 0.5632(4) 0.5917(4) 0.93649(19) 0.0337(10) Uani 1 1 d .
H5S H 0.5053 0.5148 0.9176 0.040 Uiso 1 1 calc R
N1S N 0.6489(4) 0.6160(4) 0.99147(19) 0.0494(11) 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 -0.0001 0.0005 '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'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1985 0.3063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0348 0.0309 '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
C5B C2B C3B 111.9(3) . .
C5B C2B C4B 110.6(3) . .
C3B C2B C4B 115.1(3) . .
C5B C2B C1B 106.0(3) . .
C3B C2B C1B 106.0(3) . .
C4B C2B C1B 106.5(3) . .
N3B C3B C2B 117.0(3) . .
N4B C4B C2B 115.4(3) . .
N5B C5B C2B 115.9(3) . .
N1B C11B C12B 123.2(3) . .
C13B C12B C11B 120.0(4) . .
C12B C13B C14B 117.6(4) . .
C15B C14B C13B 119.1(3) . .
N1B C15B C14B 124.2(3) . .
C32B C31B C36B 118.2(3) . 2_565
C32B C31B N3B 124.8(3) . .
C36B C31B N3B 117.0(3) 2_565 .
C33B C32B C31B 121.1(3) 2_565 .
C32B C33B C34B 120.1(3) 2_565 .
C35B C34B C33B 119.7(3) . .
C34B C35B C36B 120.6(3) . .
C35B C36B N33B 122.8(3) . .
C35B C36B C31B 120.1(3) . 2_565
N33B C36B C31B 117.0(3) . 2_565
C42B C41B C46B 118.4(3) . .
C42B C41B N4B 126.5(3) . .
C46B C41B N4B 115.0(3) . .
C43B C42B C41B 120.3(3) . .
C42B C43B C44B 121.1(3) . .
C43B C44B C45B 119.4(3) . .
C46B C45B C44B 119.6(3) . .
C45B C46B C41B 121.2(3) . .
C45B C46B N44B 123.8(3) . .
C41B C46B N44B 115.0(3) . .
C52B C51B C56B 119.3(3) . 2_565
C52B C51B N5B 125.1(3) . .
C56B C51B N5B 115.5(3) 2_565 .
C51B C52B C53B 120.0(3) . 2_565
C54B C53B C52B 120.3(3) . 2_565
C55B C54B C53B 120.2(3) . .
C54B C55B C56B 119.9(3) . .
C55B C56B C51B 120.1(3) . 2_565
C55B C56B N55B 125.6(3) . .
C51B C56B N55B 114.3(3) 2_565 .
C11B N1B C15B 115.8(3) . .
C11B N1B Fe1B 121.2(2) . .
C15B N1B Fe1B 121.6(2) . .
C31B N3B C3B 110.8(3) . .
C31B N3B Fe3B 116.7(2) . .
C3B N3B Fe3B 113.2(2) . .
C31B N3B Fe1B 107.6(2) . .
C3B N3B Fe1B 121.7(2) . .
Fe3B N3B Fe1B 85.05(11) . .
C41B N4B C4B 111.2(3) . .
C41B N4B Fe2B 110.3(2) . .
C4B N4B Fe2B 127.7(2) . .
C41B N4B Fe1B 112.0(2) . .
C4B N4B Fe1B 110.2(2) . .
Fe2B N4B Fe1B 81.52(10) . .
C51B N5B C5B 107.6(3) . .
C51B N5B Fe2B 117.7(2) . .
C5B N5B Fe2B 116.0(2) . .
C51B N5B Fe3B 110.5(2) . .
C5B N5B Fe3B 124.8(2) . .
Fe2B N5B Fe3B 78.33(10) . .
C36B N33B Fe2B 121.3(2) . .
C36B N33B Fe1B 108.7(2) . 2_565
Fe2B N33B Fe1B 86.01(11) . 2_565
C46B N44B Fe2B 112.3(2) . .
C46B N44B Fe3B 123.4(2) . 2_565
Fe2B N44B Fe3B 83.92(10) . 2_565
C56B N55B Fe3B 114.0(2) . 2_565
C56B N55B Fe1B 116.8(2) . .
Fe3B N55B Fe1B 82.65(11) 2_565 .
N33B Fe1B N55B 91.14(11) 2_565 .
N33B Fe1B N3B 79.32(11) 2_565 .
N55B Fe1B N3B 169.13(11) . .
N33B Fe1B N4B 170.82(11) 2_565 .
N55B Fe1B N4B 96.43(10) . .
N3B Fe1B N4B 92.64(11) . .
N33B Fe1B N1B 94.20(11) 2_565 .
N55B Fe1B N1B 90.02(11) . .
N3B Fe1B N1B 95.82(11) . .
N4B Fe1B N1B 90.98(11) . .
N33B Fe1B Fe3B 90.47(8) 2_565 2_565
N55B Fe1B Fe3B 45.65(8) . 2_565
N3B Fe1B Fe3B 128.40(8) . 2_565
N4B Fe1B Fe3B 91.13(8) . 2_565
N1B Fe1B Fe3B 135.55(8) . 2_565
N33B Fe1B Fe2B 127.55(8) 2_565 .
N55B Fe1B Fe2B 92.89(8) . .
N3B Fe1B Fe2B 88.89(8) . .
N4B Fe1B Fe2B 47.08(8) . .
N1B Fe1B Fe2B 138.03(8) . .
Fe3B Fe1B Fe2B 58.237(18) 2_565 .
N33B Fe1B Fe2B 45.27(8) 2_565 2_565
N55B Fe1B Fe2B 84.36(8) . 2_565
N3B Fe1B Fe2B 85.20(8) . 2_565
N4B Fe1B Fe2B 130.28(8) . 2_565
N1B Fe1B Fe2B 138.71(8) . 2_565
Fe3B Fe1B Fe2B 54.943(16) 2_565 2_565
Fe2B Fe1B Fe2B 83.19(2) . 2_565
N33B Fe1B Fe3B 83.31(8) 2_565 .
N55B Fe1B Fe3B 128.36(8) . .
N3B Fe1B Fe3B 45.84(8) . .
N4B Fe1B Fe3B 87.92(8) . .
N1B Fe1B Fe3B 141.49(8) . .
Fe3B Fe1B Fe3B 82.96(2) 2_565 .
Fe2B Fe1B Fe3B 54.415(16) . .
Fe2B Fe1B Fe3B 56.094(16) 2_565 .
N44B Fe2B N33B 88.98(12) . .
N44B Fe2B N5B 170.75(11) . .
N33B Fe2B N5B 91.91(12) . .
N44B Fe2B N4B 82.41(12) . .
N33B Fe2B N4B 161.76(11) . .
N5B Fe2B N4B 94.10(11) . .
N44B Fe2B Fe3B 138.06(8) . .
N33B Fe2B Fe3B 98.00(8) . .
N5B Fe2B Fe3B 50.86(8) . .
N4B Fe2B Fe3B 99.14(8) . .
N44B Fe2B Fe3B 48.68(8) . 2_565
N33B Fe2B Fe3B 90.29(8) . 2_565
N5B Fe2B Fe3B 140.48(8) . 2_565
N4B Fe2B Fe3B 95.93(8) . 2_565
Fe3B Fe2B Fe3B 89.77(2) . 2_565
N44B Fe2B Fe1B 85.91(8) . .
N33B Fe2B Fe1B 144.20(8) . .
N5B Fe2B Fe1B 98.64(8) . .
N4B Fe2B Fe1B 51.39(8) . .
Fe3B Fe2B Fe1B 64.592(19) . .
Fe3B Fe2B Fe1B 60.310(18) 2_565 .
N44B Fe2B Fe1B 96.94(8) . 2_565
N33B Fe2B Fe1B 48.72(8) . 2_565
N5B Fe2B Fe1B 90.53(8) . 2_565
N4B Fe2B Fe1B 148.20(8) . 2_565
Fe3B Fe2B Fe1B 60.525(18) . 2_565
Fe3B Fe2B Fe1B 62.330(18) 2_565 2_565
Fe1B Fe2B Fe1B 96.81(2) . 2_565
N55B Fe3B N44B 88.07(11) 2_565 2_565
N55B Fe3B N5B 82.83(11) 2_565 .
N44B Fe3B N5B 168.80(11) 2_565 .
N55B Fe3B N3B 162.56(12) 2_565 .
N44B Fe3B N3B 90.73(11) 2_565 .
N5B Fe3B N3B 95.99(11) . .
N55B Fe3B Fe2B 95.77(8) 2_565 .
N44B Fe3B Fe2B 137.24(8) 2_565 .
N5B Fe3B Fe2B 50.81(8) . .
N3B Fe3B Fe2B 96.89(8) . .
N55B Fe3B Fe2B 100.26(9) 2_565 2_565
N44B Fe3B Fe2B 47.40(8) 2_565 2_565
N5B Fe3B Fe2B 140.88(8) . 2_565
N3B Fe3B Fe2B 91.65(8) . 2_565
Fe2B Fe3B Fe2B 90.23(2) . 2_565
N55B Fe3B Fe1B 51.69(8) 2_565 2_565
N44B Fe3B Fe1B 85.98(8) 2_565 2_565
N5B Fe3B Fe1B 93.43(8) . 2_565
N3B Fe3B Fe1B 145.55(8) . 2_565
Fe2B Fe3B Fe1B 64.533(19) . 2_565
Fe2B Fe3B Fe1B 61.453(18) 2_565 2_565
N55B Fe3B Fe1B 148.32(9) 2_565 .
N44B Fe3B Fe1B 95.38(8) 2_565 .
N5B Fe3B Fe1B 95.79(8) . .
N3B Fe3B Fe1B 49.10(8) . .
Fe2B Fe3B Fe1B 60.993(18) . .
Fe2B Fe3B Fe1B 61.577(18) 2_565 .
Fe1B Fe3B Fe1B 97.04(2) 2_565 .
C3A C2A C5A 110.9(3) . 2_666
C3A C2A C4A 114.9(3) . .
C5A C2A C4A 112.1(3) 2_666 .
C3A C2A C1A 106.9(3) . .
C5A C2A C1A 106.2(3) 2_666 .
C4A C2A C1A 105.1(3) . .
N3A C3A C2A 115.7(3) . .
N4A C4A C2A 116.8(3) . .
N5A C5A C2A 115.7(3) . 2_666
N1A C11A C12A 124.3(3) . .
C13A C12A C11A 118.5(4) . .
C14A C13A C12A 118.4(4) . .
C13A C14A C15A 119.6(4) . .
N1A C15A C14A 123.0(4) . .
C32A C31A C36A 118.4(3) . 2_666
C32A C31A N3A 126.3(3) . .
C36A C31A N3A 115.2(3) 2_666 .
C33A C32A C31A 120.4(3) . .
C34A C33A C32A 120.7(3) . .
C33A C34A C35A 119.2(3) . 2_666
C36A C35A C34A 120.6(3) . 2_666
C35A C36A C31A 120.7(3) . 2_666
C35A C36A N33A 124.4(3) . .
C31A C36A N33A 114.9(3) 2_666 .
C42A C41A C46A 118.5(3) . .
C42A C41A N4A 124.5(3) . .
C46A C41A N4A 116.9(3) . .
C43A C42A C41A 120.8(3) . .
C44A C43A C42A 120.0(3) . .
C43A C44A C45A 120.1(3) . .
C46A C45A C44A 120.5(3) . .
C45A C46A N44A 123.1(3) . .
C45A C46A C41A 120.0(3) . .
N44A C46A C41A 116.6(3) . .
C52A C51A C56A 118.7(3) . .
C52A C51A N5A 125.5(3) . .
C56A C51A N5A 115.6(3) . .
C53A C52A C51A 120.4(3) . .
C54A C53A C52A 120.0(3) . .
C53A C54A C55A 120.2(3) . .
C56A C55A C54A 120.4(3) . .
C55A C56A C51A 120.2(3) . .
C55A C56A N55A 125.6(3) . .
C51A C56A N55A 114.2(3) . .
C11A N1A C15A 116.1(3) . .
C11A N1A Fe1A 118.9(2) . .
C15A N1A Fe1A 124.6(2) . .
C31A N3A C3A 111.8(3) . .
C31A N3A Fe3A 109.4(2) . 2_666
C3A N3A Fe3A 126.0(2) . 2_666
C31A N3A Fe1A 112.0(2) . .
C3A N3A Fe1A 110.9(2) . .
Fe3A N3A Fe1A 83.49(10) 2_666 .
C41A N4A C4A 109.7(3) . .
C41A N4A Fe2A 118.5(2) . .
C4A N4A Fe2A 113.1(2) . .
C41A N4A Fe1A 107.5(2) . .
C4A N4A Fe1A 122.1(2) . .
Fe2A N4A Fe1A 84.49(10) . .
C51A N5A C5A 108.6(3) . .
C51A N5A Fe2A 110.6(2) . 2_666
C5A N5A Fe2A 125.5(2) . 2_666
C51A N5A Fe3A 117.5(2) . .
C5A N5A Fe3A 114.2(2) . .
Fe2A N5A Fe3A 78.23(10) 2_666 .
C36A N33A Fe3A 111.7(2) . .
C36A N33A Fe2A 122.8(2) . .
Fe3A N33A Fe2A 86.34(11) . .
C46A N44A Fe3A 121.5(2) . .
C46A N44A Fe1A 108.3(2) . .
Fe3A N44A Fe1A 87.37(11) . .
C56A N55A Fe2A 114.7(2) . 2_666
C56A N55A Fe1A 118.1(2) . .
Fe2A N55A Fe1A 82.22(11) 2_666 .
N44A Fe1A N4A 80.26(11) . .
N44A Fe1A N3A 173.26(12) . .
N4A Fe1A N3A 93.36(11) . .
N44A Fe1A N55A 89.30(11) . .
N4A Fe1A N55A 168.77(11) . .
N3A Fe1A N55A 96.90(11) . .
N44A Fe1A N1A 91.49(11) . .
N4A Fe1A N1A 94.67(11) . .
N3A Fe1A N1A 91.20(11) . .
N55A Fe1A N1A 89.69(11) . .
N44A Fe1A Fe2A 90.37(8) . 2_666
N4A Fe1A Fe2A 129.26(8) . 2_666
N3A Fe1A Fe2A 92.03(8) . 2_666
N55A Fe1A Fe2A 45.99(8) . 2_666
N1A Fe1A Fe2A 135.62(8) . 2_666
N44A Fe1A Fe3A 130.19(8) . 2_666
N4A Fe1A Fe3A 89.51(8) . 2_666
N3A Fe1A Fe3A 46.91(8) . 2_666
N55A Fe1A Fe3A 94.16(8) . 2_666
N1A Fe1A Fe3A 138.11(7) . 2_666
Fe2A Fe1A Fe3A 59.566(18) 2_666 2_666
N44A Fe1A Fe2A 85.21(8) . .
N4A Fe1A Fe2A 46.38(8) . .
N3A Fe1A Fe2A 88.80(8) . .
N55A Fe1A Fe2A 129.08(8) . .
N1A Fe1A Fe2A 140.93(8) . .
Fe2A Fe1A Fe2A 83.40(2) 2_666 .
Fe3A Fe1A Fe2A 54.993(17) 2_666 .
N44A Fe1A Fe3A 44.96(8) . .
N4A Fe1A Fe3A 86.07(8) . .
N3A Fe1A Fe3A 132.95(8) . .
N55A Fe1A Fe3A 83.60(8) . .
N1A Fe1A Fe3A 135.79(7) . .
Fe2A Fe1A Fe3A 55.278(17) 2_666 .
Fe3A Fe1A Fe3A 86.05(2) 2_666 .
Fe2A Fe1A Fe3A 57.784(18) . .
N55A Fe2A N33A 88.51(12) 2_666 .
N55A Fe2A N5A 82.32(12) 2_666 2_666
N33A Fe2A N5A 167.63(12) . 2_666
N55A Fe2A N4A 162.96(12) 2_666 .
N33A Fe2A N4A 90.18(11) . .
N5A Fe2A N4A 96.15(11) 2_666 .
N55A Fe2A Fe3A 94.68(9) 2_666 2_666
N33A Fe2A Fe3A 138.57(9) . 2_666
N5A Fe2A Fe3A 51.11(8) 2_666 2_666
N4A Fe2A Fe3A 97.51(8) . 2_666
N55A Fe2A Fe1A 51.78(9) 2_666 2_666
N33A Fe2A Fe1A 85.72(8) . 2_666
N5A Fe2A Fe1A 95.00(8) 2_666 2_666
N4A Fe2A Fe1A 145.00(9) . 2_666
Fe3A Fe2A Fe1A 65.048(19) 2_666 2_666
N55A Fe2A Fe3A 100.29(9) 2_666 .
N33A Fe2A Fe3A 46.35(8) . .
N5A Fe2A Fe3A 143.65(8) 2_666 .
N4A Fe2A Fe3A 91.01(8) . .
Fe3A Fe2A Fe3A 92.67(2) 2_666 .
Fe1A Fe2A Fe3A 61.590(18) 2_666 .
N55A Fe2A Fe1A 147.89(9) 2_666 .
N33A Fe2A Fe1A 95.16(9) . .
N5A Fe2A Fe1A 97.02(8) 2_666 .
N4A Fe2A Fe1A 49.13(8) . .
Fe3A Fe2A Fe1A 62.136(19) 2_666 .
Fe1A Fe2A Fe1A 96.60(2) 2_666 .
Fe3A Fe2A Fe1A 61.893(18) . .
N33A Fe3A N44A 89.66(12) . .
N33A Fe3A N3A 82.20(11) . 2_666
N44A Fe3A N3A 166.41(12) . 2_666
N33A Fe3A N5A 174.35(12) . .
N44A Fe3A N5A 92.52(12) . .
N3A Fe3A N5A 94.64(11) 2_666 .
N33A Fe3A Fe2A 134.23(9) . 2_666
N44A Fe3A Fe2A 96.30(8) . 2_666
N3A Fe3A Fe2A 97.17(8) 2_666 2_666
N5A Fe3A Fe2A 50.67(8) . 2_666
N33A Fe3A Fe2A 47.31(8) . .
N44A Fe3A Fe2A 88.98(9) . .
N3A Fe3A Fe2A 93.40(8) 2_666 .
N5A Fe3A Fe2A 137.89(8) . .
Fe2A Fe3A Fe2A 87.33(2) 2_666 .
N33A Fe3A Fe1A 84.27(8) . 2_666
N44A Fe3A Fe1A 140.57(9) . 2_666
N3A Fe3A Fe1A 49.60(8) 2_666 2_666
N5A Fe3A Fe1A 97.28(8) . 2_666
Fe2A Fe3A Fe1A 62.870(19) 2_666 2_666
Fe2A Fe3A Fe1A 58.844(17) . 2_666
N33A Fe3A Fe1A 94.57(8) . .
N44A Fe3A Fe1A 47.67(8) . .
N3A Fe3A Fe1A 143.53(8) 2_666 .
N5A Fe3A Fe1A 90.74(8) . .
Fe2A Fe3A Fe1A 59.670(18) 2_666 .
Fe2A Fe3A Fe1A 60.322(18) . .
Fe1A Fe3A Fe1A 93.95(2) 2_666 .
F2 P F1 90.83(18) . .
F2 P F3 89.54(15) . .
F1 P F3 179.57(17) . .
F2 P F5 89.87(16) . .
F1 P F5 89.74(15) . .
F3 P F5 90.04(14) . .
F2 P F6 90.58(17) . .
F1 P F6 90.89(15) . .
F3 P F6 89.33(13) . .
F5 P F6 179.22(16) . .
F2 P F4 179.02(18) . .
F1 P F4 89.86(17) . .
F3 P F4 89.76(14) . .
F5 P F4 89.44(14) . .
F6 P F4 90.09(15) . .
C32S C31S C36S 120.0 . .
C31S C32S C33S 120.0 . .
C32S C33S N34S 120.0 . .
C33S N34S C35S 120.0 . .
C36S C35S N34S 120.0 . .
C35S C36S C31S 120.0 . .
N11S C11S C12S 124.1(4) . .
C11S C12S C13S 119.2(4) . .
C14S C13S C12S 118.4(4) . .
C13S C14S C15S 118.7(4) . .
N11S C15S C14S 124.2(4) . .
C11S N11S C15S 115.4(4) . .
C22S N21S C26S 120.0 . .
C23S C22S N21S 120.0 . .
C22S C23S C24S 120.0 . .
C25S C24S C23S 120.0 . .
C24S C25S C26S 120.0 . .
C25S C26S N21S 120.0 . .
C2S C1S N1S 119.8(4) . .
C1S C2S C3S 121.3(4) . .
C2S C3S C4S 120.2(4) . .
C3S C4S C5S 119.8(4) . .
C4S C5S N1S 117.7(4) . .
C1S N1S C5S 121.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1B C2B 1.544(5) .
C2B C5B 1.509(5) .
C2B C3B 1.524(5) .
C2B C4B 1.526(5) .
C3B N3B 1.487(4) .
C4B N4B 1.475(4) .
C5B N5B 1.489(4) .
C11B N1B 1.341(5) .
C11B C12B 1.383(5) .
C12B C13B 1.377(6) .
C13B C14B 1.386(6) .
C14B C15B 1.373(5) .
C15B N1B 1.355(5) .
C31B C32B 1.402(5) .
C31B C36B 1.410(5) 2_565
C31B N3B 1.434(4) .
C32B C33B 1.386(5) 2_565
C33B C32B 1.386(5) 2_565
C33B C34B 1.392(5) .
C34B C35B 1.387(5) .
C35B C36B 1.397(5) .
C36B N33B 1.406(4) .
C36B C31B 1.410(5) 2_565
C41B C42B 1.399(5) .
C41B C46B 1.409(5) .
C41B N4B 1.416(4) .
C42B C43B 1.385(5) .
C43B C44B 1.386(6) .
C44B C45B 1.403(5) .
C45B C46B 1.382(5) .
C46B N44B 1.424(4) .
C51B C52B 1.390(5) .
C51B C56B 1.404(5) 2_565
C51B N5B 1.443(4) .
C52B C53B 1.392(5) 2_565
C53B C54B 1.386(5) .
C53B C52B 1.392(5) 2_565
C54B C55B 1.384(5) .
C55B C56B 1.391(5) .
C56B C51B 1.404(5) 2_565
C56B N55B 1.407(4) .
N1B Fe1B 2.257(3) .
N3B Fe3B 2.022(3) .
N3B Fe1B 2.131(3) .
N4B Fe2B 2.013(3) .
N4B Fe1B 2.148(3) .
N5B Fe2B 2.001(3) .
N5B Fe3B 2.003(3) .
N33B Fe2B 1.986(3) .
N33B Fe1B 2.101(3) 2_565
N44B Fe2B 1.948(3) .
N44B Fe3B 1.988(3) 2_565
N55B Fe3B 1.939(3) 2_565
N55B Fe1B 2.128(3) .
Fe1B N33B 2.101(3) 2_565
Fe1B Fe3B 2.6890(7) 2_565
Fe1B Fe2B 2.7190(7) .
Fe1B Fe2B 2.7888(7) 2_565
Fe1B Fe3B 2.8083(7) .
Fe2B Fe3B 2.5284(6) .
Fe2B Fe3B 2.6318(7) 2_565
Fe2B Fe1B 2.7887(7) 2_565
Fe3B N55B 1.939(3) 2_565
Fe3B N44B 1.988(3) 2_565
Fe3B Fe2B 2.6318(7) 2_565
Fe3B Fe1B 2.6890(7) 2_565
C1A C2A 1.541(5) .
C2A C3A 1.516(5) .
C2A C5A 1.516(5) 2_666
C2A C4A 1.520(5) .
C3A N3A 1.484(4) .
C4A N4A 1.490(4) .
C5A N5A 1.483(4) .
C5A C2A 1.516(5) 2_666
C11A N1A 1.343(5) .
C11A C12A 1.385(5) .
C12A C13A 1.382(5) .
C13A C14A 1.379(6) .
C14A C15A 1.386(5) .
C15A N1A 1.350(5) .
C31A C32A 1.399(5) .
C31A C36A 1.415(5) 2_666
C31A N3A 1.418(4) .
C32A C33A 1.396(5) .
C33A C34A 1.394(5) .
C34A C35A 1.395(5) 2_666
C35A C36A 1.384(5) .
C35A C34A 1.395(5) 2_666
C36A C31A 1.415(5) 2_666
C36A N33A 1.418(4) .
C41A C42A 1.397(5) .
C41A C46A 1.416(5) .
C41A N4A 1.434(4) .
C42A C43A 1.394(5) .
C43A C44A 1.383(5) .
C44A C45A 1.389(5) .
C45A C46A 1.387(5) .
C46A N44A 1.409(4) .
C51A C52A 1.400(5) .
C51A C56A 1.406(5) .
C51A N5A 1.441(4) .
C52A C53A 1.398(5) .
C53A C54A 1.372(5) .
C54A C55A 1.394(5) .
C55A C56A 1.382(5) .
C56A N55A 1.408(5) .
N1A Fe1A 2.349(3) .
N3A Fe3A 2.023(3) 2_666
N3A Fe1A 2.109(3) .
N4A Fe2A 2.015(3) .
N4A Fe1A 2.104(3) .
N5A Fe2A 2.014(3) 2_666
N5A Fe3A 2.027(3) .
N33A Fe3A 1.956(3) .
N33A Fe2A 1.987(3) .
N44A Fe3A 1.989(3) .
N44A Fe1A 2.081(3) .
N55A Fe2A 1.943(3) 2_666
N55A Fe1A 2.123(3) .
Fe1A Fe2A 2.6771(7) 2_666
Fe1A Fe3A 2.7515(7) 2_666
Fe1A Fe2A 2.7700(7) .
Fe1A Fe3A 2.8122(7) .
Fe2A N55A 1.943(3) 2_666
Fe2A N5A 2.014(3) 2_666
Fe2A Fe3A 2.5493(7) 2_666
Fe2A Fe1A 2.6772(7) 2_666
Fe2A Fe3A 2.6973(7) .
Fe3A N3A 2.023(3) 2_666
Fe3A Fe2A 2.5493(7) 2_666
Fe3A Fe1A 2.7516(7) 2_666
F1 P 1.594(3) .
F2 P 1.590(3) .
F3 P 1.599(2) .
F4 P 1.605(3) .
F5 P 1.602(3) .
F6 P 1.605(3) .
C31S C32S 1.3900 .
C31S C36S 1.3900 .
C32S C33S 1.3900 .
C33S N34S 1.3900 .
N34S C35S 1.3900 .
C35S C36S 1.3900 .
C11S N11S 1.345(6) .
C11S C12S 1.365(6) .
C12S C13S 1.384(7) .
C13S C14S 1.370(6) .
C14S C15S 1.380(6) .
C15S N11S 1.346(6) .
N21S C22S 1.3900 .
N21S C26S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
C24S C25S 1.3900 .
C25S C26S 1.3900 .
C1S C2S 1.332(6) .
C1S N1S 1.350(6) .
C2S C3S 1.356(7) .
C3S C4S 1.367(7) .
C4S C5S 1.378(6) .
C5S N1S 1.396(6) .
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
C5B C2B C3B N3B -73.7(4) . .
C4B C2B C3B N3B 53.8(4) . .
C1B C2B C3B N3B 171.2(3) . .
C5B C2B C4B N4B 53.7(4) . .
C3B C2B C4B N4B -74.4(4) . .
C1B C2B C4B N4B 168.5(3) . .
C3B C2B C5B N5B 54.6(4) . .
C4B C2B C5B N5B -75.2(4) . .
C1B C2B C5B N5B 169.7(3) . .
N1B C11B C12B C13B 0.5(6) . .
C11B C12B C13B C14B 0.9(6) . .
C12B C13B C14B C15B -0.9(6) . .
C13B C14B C15B N1B -0.5(6) . .
C36B C31B C32B C33B -1.2(5) 2_565 2_565
N3B C31B C32B C33B 176.3(3) . 2_565
C32B C33B C34B C35B -1.7(5) 2_565 .
C33B C34B C35B C36B -0.7(5) . .
C34B C35B C36B N33B -178.2(3) . .
C34B C35B C36B C31B 3.4(5) . 2_565
C46B C41B C42B C43B 0.6(5) . .
N4B C41B C42B C43B 179.6(3) . .
C41B C42B C43B C44B -0.4(5) . .
C42B C43B C44B C45B 0.1(6) . .
C43B C44B C45B C46B -0.1(5) . .
C44B C45B C46B C41B 0.4(5) . .
C44B C45B C46B N44B -177.3(3) . .
C42B C41B C46B C45B -0.6(5) . .
N4B C41B C46B C45B -179.7(3) . .
C42B C41B C46B N44B 177.2(3) . .
N4B C41B C46B N44B -1.9(4) . .
C56B C51B C52B C53B -3.7(5) 2_565 2_565
N5B C51B C52B C53B 172.5(3) . 2_565
C52B C53B C54B C55B -2.8(6) 2_565 .
C53B C54B C55B C56B 1.8(5) . .
C54B C55B C56B C51B 2.1(5) . 2_565
C54B C55B C56B N55B -179.8(3) . .
C12B C11B N1B C15B -1.9(5) . .
C12B C11B N1B Fe1B 165.1(3) . .
C14B C15B N1B C11B 1.9(5) . .
C14B C15B N1B Fe1B -165.0(3) . .
C32B C31B N3B C3B -22.8(4) . .
C36B C31B N3B C3B 154.7(3) 2_565 .
C32B C31B N3B Fe3B 108.6(3) . .
C36B C31B N3B Fe3B -73.9(3) 2_565 .
C32B C31B N3B Fe1B -158.1(3) . .
C36B C31B N3B Fe1B 19.5(3) 2_565 .
C2B C3B N3B C31B -166.1(3) . .
C2B C3B N3B Fe3B 60.7(3) . .
C2B C3B N3B Fe1B -38.2(4) . .
C42B C41B N4B C4B -14.7(5) . .
C46B C41B N4B C4B 164.3(3) . .
C42B C41B N4B Fe2B -162.1(3) . .
C46B C41B N4B Fe2B 16.9(3) . .
C42B C41B N4B Fe1B 109.1(3) . .
C46B C41B N4B Fe1B -72.0(3) . .
C2B C4B N4B C41B -167.1(3) . .
C2B C4B N4B Fe2B -26.8(4) . .
C2B C4B N4B Fe1B 68.1(3) . .
C52B C51B N5B C5B -30.9(4) . .
C56B C51B N5B C5B 145.5(3) 2_565 .
C52B C51B N5B Fe2B 102.5(3) . .
C56B C51B N5B Fe2B -81.1(3) 2_565 .
C52B C51B N5B Fe3B -170.2(3) . .
C56B C51B N5B Fe3B 6.2(3) 2_565 .
C2B C5B N5B C51B -165.6(3) . .
C2B C5B N5B Fe2B 60.1(3) . .
C2B C5B N5B Fe3B -33.6(4) . .
C35B C36B N33B Fe2B 111.0(3) . .
C31B C36B N33B Fe2B -70.6(3) 2_565 .
C35B C36B N33B Fe1B -152.2(3) . 2_565
C31B C36B N33B Fe1B 26.3(3) 2_565 2_565
C45B C46B N44B Fe2B 163.0(3) . .
C41B C46B N44B Fe2B -14.8(4) . .
C45B C46B N44B Fe3B -99.4(4) . 2_565
C41B C46B N44B Fe3B 82.8(3) . 2_565
C55B C56B N55B Fe3B -161.4(3) . 2_565
C51B C56B N55B Fe3B 16.8(4) 2_565 2_565
C55B C56B N55B Fe1B 104.7(3) . .
C51B C56B N55B Fe1B -77.0(3) 2_565 .
C56B N55B Fe1B N33B 23.6(2) . 2_565
Fe3B N55B Fe1B N33B -89.54(11) 2_565 2_565
C56B N55B Fe1B N3B 52.1(7) . .
Fe3B N55B Fe1B N3B -61.1(6) 2_565 .
C56B N55B Fe1B N4B -161.6(2) . .
Fe3B N55B Fe1B N4B 85.27(11) 2_565 .
C56B N55B Fe1B N1B -70.6(2) . .
Fe3B N55B Fe1B N1B 176.27(10) 2_565 .
C56B N55B Fe1B Fe3B 113.2(3) . 2_565
C56B N55B Fe1B Fe2B 151.3(2) . .
Fe3B N55B Fe1B Fe2B 38.15(8) 2_565 .
C56B N55B Fe1B Fe2B 68.5(2) . 2_565
Fe3B N55B Fe1B Fe2B -44.71(7) 2_565 2_565
C56B N55B Fe1B Fe3B 106.0(2) . .
Fe3B N55B Fe1B Fe3B -7.17(13) 2_565 .
C31B N3B Fe1B N33B -25.4(2) . 2_565
C3B N3B Fe1B N33B -154.7(3) . 2_565
Fe3B N3B Fe1B N33B 91.02(11) . 2_565
C31B N3B Fe1B N55B -54.4(7) . .
C3B N3B Fe1B N55B 176.2(5) . .
Fe3B N3B Fe1B N55B 62.0(6) . .
C31B N3B Fe1B N4B 159.0(2) . .
C3B N3B Fe1B N4B 29.7(2) . .
Fe3B N3B Fe1B N4B -84.53(10) . .
C31B N3B Fe1B N1B 67.8(2) . .
C3B N3B Fe1B N1B -61.6(2) . .
Fe3B N3B Fe1B N1B -175.79(10) . .
C31B N3B Fe1B Fe3B -107.43(19) . 2_565
C3B N3B Fe1B Fe3B 123.2(2) . 2_565
Fe3B N3B Fe1B Fe3B 9.01(13) . 2_565
C31B N3B Fe1B Fe2B -154.0(2) . .
C3B N3B Fe1B Fe2B 76.6(2) . .
Fe3B N3B Fe1B Fe2B -37.58(7) . .
C31B N3B Fe1B Fe2B -70.77(19) . 2_565
C3B N3B Fe1B Fe2B 159.9(2) . 2_565
Fe3B N3B Fe1B Fe2B 45.68(7) . 2_565
C31B N3B Fe1B Fe3B -116.4(2) . .
C3B N3B Fe1B Fe3B 114.2(3) . .
C41B N4B Fe1B N33B 166.0(6) . 2_565
C4B N4B Fe1B N33B -69.7(7) . 2_565
Fe2B N4B Fe1B N33B 57.5(7) . 2_565
C41B N4B Fe1B N55B 20.6(2) . .
C4B N4B Fe1B N55B 144.9(2) . .
Fe2B N4B Fe1B N55B -87.96(10) . .
C41B N4B Fe1B N3B -165.4(2) . .
C4B N4B Fe1B N3B -41.1(2) . .
Fe2B N4B Fe1B N3B 86.03(10) . .
C41B N4B Fe1B N1B -69.6(2) . .
C4B N4B Fe1B N1B 54.7(2) . .
Fe2B N4B Fe1B N1B -178.10(10) . .
C41B N4B Fe1B Fe3B 66.0(2) . 2_565
C4B N4B Fe1B Fe3B -169.7(2) . 2_565
Fe2B N4B Fe1B Fe3B -42.50(7) . 2_565
C41B N4B Fe1B Fe2B 108.5(2) . .
C4B N4B Fe1B Fe2B -127.2(2) . .
C41B N4B Fe1B Fe2B 108.6(2) . 2_565
C4B N4B Fe1B Fe2B -127.07(19) . 2_565
Fe2B N4B Fe1B Fe2B 0.09(14) . 2_565
C41B N4B Fe1B Fe3B 148.9(2) . .
C4B N4B Fe1B Fe3B -86.7(2) . .
Fe2B N4B Fe1B Fe3B 40.42(7) . .
C11B N1B Fe1B N33B 66.2(3) . 2_565
C15B N1B Fe1B N33B -127.6(3) . 2_565
C11B N1B Fe1B N55B 157.4(3) . .
C15B N1B Fe1B N55B -36.4(3) . .
C11B N1B Fe1B N3B -13.4(3) . .
C15B N1B Fe1B N3B 152.7(3) . .
C11B N1B Fe1B N4B -106.2(3) . .
C15B N1B Fe1B N4B 60.0(3) . .
C11B N1B Fe1B Fe3B 161.2(2) . 2_565
C15B N1B Fe1B Fe3B -32.6(3) . 2_565
C11B N1B Fe1B Fe2B -108.3(3) . .
C15B N1B Fe1B Fe2B 57.9(3) . .
C11B N1B Fe1B Fe2B 75.9(3) . 2_565
C15B N1B Fe1B Fe2B -117.9(2) . 2_565
C11B N1B Fe1B Fe3B -18.3(3) . .
C15B N1B Fe1B Fe3B 147.9(2) . .
C46B N44B Fe2B N33B -145.1(2) . .
Fe3B N44B Fe2B N33B 91.29(11) 2_565 .
C46B N44B Fe2B N5B -49.5(8) . .
Fe3B N44B Fe2B N5B -173.1(7) 2_565 .
C46B N44B Fe2B N4B 18.8(2) . .
Fe3B N44B Fe2B N4B -104.82(11) 2_565 .
C46B N44B Fe2B Fe3B 114.1(2) . .
Fe3B N44B Fe2B Fe3B -9.57(17) 2_565 .
C46B N44B Fe2B Fe3B 123.6(2) . 2_565
C46B N44B Fe2B Fe1B 70.4(2) . .
Fe3B N44B Fe2B Fe1B -53.25(7) 2_565 .
C46B N44B Fe2B Fe1B 166.8(2) . 2_565
Fe3B N44B Fe2B Fe1B 43.12(8) 2_565 2_565
C36B N33B Fe2B N44B 9.3(3) . .
Fe1B N33B Fe2B N44B -100.17(11) 2_565 .
C36B N33B Fe2B N5B -161.5(3) . .
Fe1B N33B Fe2B N5B 89.04(11) 2_565 .
C36B N33B Fe2B N4B -52.3(5) . .
Fe1B N33B Fe2B N4B -161.7(3) 2_565 .
C36B N33B Fe2B Fe3B 147.8(2) . .
Fe1B N33B Fe2B Fe3B 38.31(8) 2_565 .
C36B N33B Fe2B Fe3B 58.0(2) . 2_565
Fe1B N33B Fe2B Fe3B -51.50(7) 2_565 2_565
C36B N33B Fe2B Fe1B 90.9(3) . .
Fe1B N33B Fe2B Fe1B -18.61(18) 2_565 .
C36B N33B Fe2B Fe1B 109.5(3) . 2_565
C51B N5B Fe2B N44B -86.9(8) . .
C5B N5B Fe2B N44B 42.6(8) . .
Fe3B N5B Fe2B N44B 165.9(7) . .
C51B N5B Fe2B N33B 8.4(2) . .
C5B N5B Fe2B N33B 138.0(2) . .
Fe3B N5B Fe2B N33B -98.77(10) . .
C51B N5B Fe2B N4B -154.3(2) . .
C5B N5B Fe2B N4B -24.8(2) . .
Fe3B N5B Fe2B N4B 98.46(10) . .
C51B N5B Fe2B Fe3B 107.2(2) . .
C5B N5B Fe2B Fe3B -123.2(3) . .
C51B N5B Fe2B Fe3B 101.2(2) . 2_565
C5B N5B Fe2B Fe3B -129.23(19) . 2_565
Fe3B N5B Fe2B Fe3B -5.99(17) . 2_565
C51B N5B Fe2B Fe1B 154.1(2) . .
C5B N5B Fe2B Fe1B -76.3(2) . .
Fe3B N5B Fe2B Fe1B 46.91(8) . .
C51B N5B Fe2B Fe1B 57.2(2) . 2_565
C5B N5B Fe2B Fe1B -173.3(2) . 2_565
Fe3B N5B Fe2B Fe1B -50.06(7) . 2_565
C41B N4B Fe2B N44B -19.6(2) . .
C4B N4B Fe2B N44B -160.2(3) . .
Fe1B N4B Fe2B N44B 90.82(10) . .
C41B N4B Fe2B N33B 42.9(5) . .
C4B N4B Fe2B N33B -97.7(4) . .
Fe1B N4B Fe2B N33B 153.3(3) . .
C41B N4B Fe2B N5B 151.8(2) . .
C4B N4B Fe2B N5B 11.2(3) . .
Fe1B N4B Fe2B N5B -97.79(10) . .
C41B N4B Fe2B Fe3B -157.2(2) . .
C4B N4B Fe2B Fe3B 62.2(3) . .
Fe1B N4B Fe2B Fe3B -46.79(8) . .
C41B N4B Fe2B Fe3B -66.5(2) . 2_565
C4B N4B Fe2B Fe3B 152.9(3) . 2_565
Fe1B N4B Fe2B Fe3B 43.93(7) . 2_565
C41B N4B Fe2B Fe1B -110.4(2) . .
C4B N4B Fe2B Fe1B 109.0(3) . .
C41B N4B Fe2B Fe1B -110.5(2) . 2_565
C4B N4B Fe2B Fe1B 108.9(3) . 2_565
Fe1B N4B Fe2B Fe1B -0.1(2) . 2_565
N33B Fe1B Fe2B N44B 106.22(13) 2_565 .
N55B Fe1B Fe2B N44B 12.55(11) . .
N3B Fe1B Fe2B N44B -178.19(11) . .
N4B Fe1B Fe2B N44B -83.55(13) . .
N1B Fe1B Fe2B N44B -80.70(14) . .
Fe3B Fe1B Fe2B N44B 43.85(8) 2_565 .
Fe2B Fe1B Fe2B N44B 96.52(8) 2_565 .
Fe3B Fe1B Fe2B N44B 149.26(8) . .
N33B Fe1B Fe2B N33B 23.7(2) 2_565 .
N55B Fe1B Fe2B N33B -69.99(16) . .
N3B Fe1B Fe2B N33B 99.27(16) . .
N4B Fe1B Fe2B N33B -166.09(17) . .
N1B Fe1B Fe2B N33B -163.25(18) . .
Fe3B Fe1B Fe2B N33B -38.69(14) 2_565 .
Fe2B Fe1B Fe2B N33B 13.98(14) 2_565 .
Fe3B Fe1B Fe2B N33B 66.72(14) . .
N33B Fe1B Fe2B N5B -81.89(13) 2_565 .
N55B Fe1B Fe2B N5B -175.55(11) . .
N3B Fe1B Fe2B N5B -6.29(11) . .
N4B Fe1B Fe2B N5B 88.35(13) . .
N1B Fe1B Fe2B N5B 91.20(14) . .
Fe3B Fe1B Fe2B N5B -144.25(8) 2_565 .
Fe2B Fe1B Fe2B N5B -91.58(8) 2_565 .
Fe3B Fe1B Fe2B N5B -38.84(8) . .
N33B Fe1B Fe2B N4B -170.23(14) 2_565 .
N55B Fe1B Fe2B N4B 96.10(13) . .
N3B Fe1B Fe2B N4B -94.64(13) . .
N1B Fe1B Fe2B N4B 2.85(15) . .
Fe3B Fe1B Fe2B N4B 127.40(10) 2_565 .
Fe2B Fe1B Fe2B N4B -179.93(10) 2_565 .
Fe3B Fe1B Fe2B N4B -127.19(10) . .
N33B Fe1B Fe2B Fe3B -43.05(10) 2_565 .
N55B Fe1B Fe2B Fe3B -136.72(8) . .
N3B Fe1B Fe2B Fe3B 32.55(7) . .
N4B Fe1B Fe2B Fe3B 127.19(10) . .
N1B Fe1B Fe2B Fe3B 130.03(12) . .
Fe3B Fe1B Fe2B Fe3B -105.41(2) 2_565 .
Fe2B Fe1B Fe2B Fe3B -52.746(16) 2_565 .
N33B Fe1B Fe2B Fe3B 62.36(10) 2_565 2_565
N55B Fe1B Fe2B Fe3B -31.30(8) . 2_565
N3B Fe1B Fe2B Fe3B 137.96(8) . 2_565
N4B Fe1B Fe2B Fe3B -127.40(10) . 2_565
N1B Fe1B Fe2B Fe3B -124.55(12) . 2_565
Fe2B Fe1B Fe2B Fe3B 52.667(16) 2_565 2_565
Fe3B Fe1B Fe2B Fe3B 105.41(2) . 2_565
N33B Fe1B Fe2B Fe1B 9.70(10) 2_565 2_565
N55B Fe1B Fe2B Fe1B -83.97(8) . 2_565
N3B Fe1B Fe2B Fe1B 85.30(7) . 2_565
N4B Fe1B Fe2B Fe1B 179.93(10) . 2_565
N1B Fe1B Fe2B Fe1B -177.22(12) . 2_565
Fe3B Fe1B Fe2B Fe1B -52.666(16) 2_565 2_565
Fe2B Fe1B Fe2B Fe1B 0.0 2_565 2_565
Fe3B Fe1B Fe2B Fe1B 52.747(16) . 2_565
C51B N5B Fe3B N55B -11.9(2) . 2_565
C5B N5B Fe3B N55B -142.8(3) . 2_565
Fe2B N5B Fe3B N55B 103.50(11) . 2_565
C51B N5B Fe3B N44B 24.0(7) . 2_565
C5B N5B Fe3B N44B -106.9(6) . 2_565
Fe2B N5B Fe3B N44B 139.4(6) . 2_565
C51B N5B Fe3B N3B 150.5(2) . .
C5B N5B Fe3B N3B 19.7(3) . .
Fe2B N5B Fe3B N3B -94.02(10) . .
C51B N5B Fe3B Fe2B -115.4(2) . .
C5B N5B Fe3B Fe2B 113.7(3) . .
C51B N5B Fe3B Fe2B -109.4(2) . 2_565
C5B N5B Fe3B Fe2B 119.8(2) . 2_565
Fe2B N5B Fe3B Fe2B 6.05(17) . 2_565
C51B N5B Fe3B Fe1B -62.6(2) . 2_565
C5B N5B Fe3B Fe1B 166.5(2) . 2_565
Fe2B N5B Fe3B Fe1B 52.80(7) . 2_565
C51B N5B Fe3B Fe1B -160.1(2) . .
C5B N5B Fe3B Fe1B 69.1(3) . .
Fe2B N5B Fe3B Fe1B -44.64(7) . .
C31B N3B Fe3B N55B -75.1(5) . 2_565
C3B N3B Fe3B N55B 55.1(5) . 2_565
Fe1B N3B Fe3B N55B 177.6(3) . 2_565
C31B N3B Fe3B N44B 10.8(2) . 2_565
C3B N3B Fe3B N44B 141.1(2) . 2_565
Fe1B N3B Fe3B N44B -96.49(10) . 2_565
C31B N3B Fe3B N5B -160.3(2) . .
C3B N3B Fe3B N5B -30.0(2) . .
Fe1B N3B Fe3B N5B 92.49(10) . .
C31B N3B Fe3B Fe2B 148.6(2) . .
C3B N3B Fe3B Fe2B -81.1(2) . .
Fe1B N3B Fe3B Fe2B 41.34(7) . .
C31B N3B Fe3B Fe2B 58.2(2) . 2_565
C3B N3B Fe3B Fe2B -171.5(2) . 2_565
Fe1B N3B Fe3B Fe2B -49.09(7) . 2_565
C31B N3B Fe3B Fe1B 94.7(2) . 2_565
C3B N3B Fe3B Fe1B -134.99(18) . 2_565
Fe1B N3B Fe3B Fe1B -12.53(18) . 2_565
C31B N3B Fe3B Fe1B 107.3(2) . .
C3B N3B Fe3B Fe1B -122.5(2) . .
N44B Fe2B Fe3B N55B 107.51(15) . 2_565
N33B Fe2B Fe3B N55B 10.07(12) . 2_565
N5B Fe2B Fe3B N55B -75.86(13) . 2_565
N4B Fe2B Fe3B N55B -163.70(12) . 2_565
Fe3B Fe2B Fe3B N55B 100.33(9) 2_565 2_565
Fe1B Fe2B Fe3B N55B 157.21(9) . 2_565
Fe1B Fe2B Fe3B N55B 42.42(9) 2_565 2_565
N44B Fe2B Fe3B N44B 14.1(2) . 2_565
N33B Fe2B Fe3B N44B -83.35(15) . 2_565
N5B Fe2B Fe3B N44B -169.27(16) . 2_565
N4B Fe2B Fe3B N44B 102.89(15) . 2_565
Fe3B Fe2B Fe3B N44B 6.92(12) 2_565 2_565
Fe1B Fe2B Fe3B N44B 63.80(12) . 2_565
Fe1B Fe2B Fe3B N44B -50.99(12) 2_565 2_565
N44B Fe2B Fe3B N5B -176.64(17) . .
N33B Fe2B Fe3B N5B 85.92(13) . .
N4B Fe2B Fe3B N5B -87.84(13) . .
Fe3B Fe2B Fe3B N5B 176.19(11) 2_565 .
Fe1B Fe2B Fe3B N5B -126.93(10) . .
Fe1B Fe2B Fe3B N5B 118.28(10) 2_565 .
N44B Fe2B Fe3B N3B -84.51(15) . .
N33B Fe2B Fe3B N3B 178.05(11) . .
N5B Fe2B Fe3B N3B 92.12(13) . .
N4B Fe2B Fe3B N3B 4.28(11) . .
Fe3B Fe2B Fe3B N3B -91.69(8) 2_565 .
Fe1B Fe2B Fe3B N3B -34.81(8) . .
Fe1B Fe2B Fe3B N3B -149.60(8) 2_565 .
N44B Fe2B Fe3B Fe2B 7.17(13) . 2_565
N33B Fe2B Fe3B Fe2B -90.27(9) . 2_565
N5B Fe2B Fe3B Fe2B -176.19(11) . 2_565
N4B Fe2B Fe3B Fe2B 95.97(8) . 2_565
Fe3B Fe2B Fe3B Fe2B 0.0 2_565 2_565
Fe1B Fe2B Fe3B Fe2B 56.876(17) . 2_565
Fe1B Fe2B Fe3B Fe2B -57.913(17) 2_565 2_565
N44B Fe2B Fe3B Fe1B 65.09(13) . 2_565
N33B Fe2B Fe3B Fe1B -32.35(8) . 2_565
N5B Fe2B Fe3B Fe1B -118.28(10) . 2_565
N4B Fe2B Fe3B Fe1B 153.88(8) . 2_565
Fe3B Fe2B Fe3B Fe1B 57.914(17) 2_565 2_565
Fe1B Fe2B Fe3B Fe1B 114.789(18) . 2_565
N44B Fe2B Fe3B Fe1B -49.70(13) . .
N33B Fe2B Fe3B Fe1B -147.14(9) . .
N5B Fe2B Fe3B Fe1B 126.93(10) . .
N4B Fe2B Fe3B Fe1B 39.09(8) . .
Fe3B Fe2B Fe3B Fe1B -56.875(17) 2_565 .
Fe1B Fe2B Fe3B Fe1B -114.789(18) 2_565 .
N33B Fe1B Fe3B N55B 99.78(18) 2_565 2_565
N55B Fe1B Fe3B N55B 13.6(3) . 2_565
N3B Fe1B Fe3B N55B -178.63(19) . 2_565
N4B Fe1B Fe3B N55B -82.93(18) . 2_565
N1B Fe1B Fe3B N55B -171.89(19) . 2_565
Fe3B Fe1B Fe3B N55B 8.47(16) 2_565 2_565
Fe2B Fe1B Fe3B N55B -47.20(16) . 2_565
Fe2B Fe1B Fe3B N55B 60.57(16) 2_565 2_565
N33B Fe1B Fe3B N44B 4.71(11) 2_565 2_565
N55B Fe1B Fe3B N44B -81.44(13) . 2_565
N3B Fe1B Fe3B N44B 86.30(13) . 2_565
N4B Fe1B Fe3B N44B -178.00(11) . 2_565
N1B Fe1B Fe3B N44B 93.03(15) . 2_565
Fe3B Fe1B Fe3B N44B -86.60(8) 2_565 2_565
Fe2B Fe1B Fe3B N44B -142.28(9) . 2_565
Fe2B Fe1B Fe3B N44B -34.50(8) 2_565 2_565
N33B Fe1B Fe3B N5B -174.51(11) 2_565 .
N55B Fe1B Fe3B N5B 99.35(12) . .
N3B Fe1B Fe3B N5B -92.91(13) . .
N4B Fe1B Fe3B N5B 2.79(11) . .
N1B Fe1B Fe3B N5B -86.18(15) . .
Fe3B Fe1B Fe3B N5B 94.19(8) 2_565 .
Fe2B Fe1B Fe3B N5B 38.51(8) . .
Fe2B Fe1B Fe3B N5B 146.29(8) 2_565 .
N33B Fe1B Fe3B N3B -81.59(13) 2_565 .
N55B Fe1B Fe3B N3B -167.73(14) . .
N4B Fe1B Fe3B N3B 95.71(13) . .
N1B Fe1B Fe3B N3B 6.74(16) . .
Fe3B Fe1B Fe3B N3B -172.89(10) 2_565 .
Fe2B Fe1B Fe3B N3B 131.43(10) . .
Fe2B Fe1B Fe3B N3B -120.80(10) 2_565 .
N33B Fe1B Fe3B Fe2B 146.98(8) 2_565 .
N55B Fe1B Fe3B Fe2B 60.84(10) . .
N3B Fe1B Fe3B Fe2B -131.43(10) . .
N4B Fe1B Fe3B Fe2B -35.72(8) . .
N1B Fe1B Fe3B Fe2B -124.69(12) . .
Fe3B Fe1B Fe3B Fe2B 55.678(18) 2_565 .
Fe2B Fe1B Fe3B Fe2B 107.77(2) 2_565 .
N33B Fe1B Fe3B Fe2B 39.21(8) 2_565 2_565
N55B Fe1B Fe3B Fe2B -46.93(10) . 2_565
N3B Fe1B Fe3B Fe2B 120.80(10) . 2_565
N4B Fe1B Fe3B Fe2B -143.49(8) . 2_565
N1B Fe1B Fe3B Fe2B 127.54(12) . 2_565
Fe3B Fe1B Fe3B Fe2B -52.096(16) 2_565 2_565
Fe2B Fe1B Fe3B Fe2B -107.77(2) . 2_565
N33B Fe1B Fe3B Fe1B 91.30(8) 2_565 2_565
N55B Fe1B Fe3B Fe1B 5.16(10) . 2_565
N3B Fe1B Fe3B Fe1B 172.90(10) . 2_565
N4B Fe1B Fe3B Fe1B -91.40(8) . 2_565
N1B Fe1B Fe3B Fe1B 179.63(13) . 2_565
Fe3B Fe1B Fe3B Fe1B 0.0 2_565 2_565
Fe2B Fe1B Fe3B Fe1B -55.677(18) . 2_565
Fe2B Fe1B Fe3B Fe1B 52.096(16) 2_565 2_565
C5A C2A C3A N3A 55.1(4) 2_666 .
C4A C2A C3A N3A -73.4(4) . .
C1A C2A C3A N3A 170.5(3) . .
C3A C2A C4A N4A 53.2(4) . .
C5A C2A C4A N4A -74.6(4) 2_666 .
C1A C2A C4A N4A 170.4(3) . .
N1A C11A C12A C13A 1.7(6) . .
C11A C12A C13A C14A 0.7(6) . .
C12A C13A C14A C15A -1.4(6) . .
C13A C14A C15A N1A -0.1(6) . .
C36A C31A C32A C33A 0.2(5) 2_666 .
N3A C31A C32A C33A 177.8(3) . .
C31A C32A C33A C34A 0.0(6) . .
C32A C33A C34A C35A 0.2(6) . 2_666
C34A C35A C36A C31A -0.8(5) 2_666 2_666
C34A C35A C36A N33A 176.9(3) 2_666 .
C46A C41A C42A C43A -4.5(5) . .
N4A C41A C42A C43A 170.4(3) . .
C41A C42A C43A C44A 1.0(5) . .
C42A C43A C44A C45A 2.0(5) . .
C43A C44A C45A C46A -1.5(5) . .
C44A C45A C46A N44A -176.6(3) . .
C44A C45A C46A C41A -2.1(5) . .
C42A C41A C46A C45A 5.0(5) . .
N4A C41A C46A C45A -170.2(3) . .
C42A C41A C46A N44A 179.9(3) . .
N4A C41A C46A N44A 4.6(4) . .
C56A C51A C52A C53A 0.4(5) . .
N5A C51A C52A C53A -175.0(3) . .
C51A C52A C53A C54A 0.2(5) . .
C52A C53A C54A C55A -0.3(5) . .
C53A C54A C55A C56A -0.2(5) . .
C54A C55A C56A C51A 0.9(5) . .
C54A C55A C56A N55A 178.1(3) . .
C52A C51A C56A C55A -1.0(5) . .
N5A C51A C56A C55A 174.9(3) . .
C52A C51A C56A N55A -178.5(3) . .
N5A C51A C56A N55A -2.6(4) . .
C12A C11A N1A C15A -3.2(5) . .
C12A C11A N1A Fe1A 170.2(3) . .
C14A C15A N1A C11A 2.3(6) . .
C14A C15A N1A Fe1A -170.6(3) . .
C32A C31A N3A C3A -15.4(5) . .
C36A C31A N3A C3A 162.4(3) 2_666 .
C32A C31A N3A Fe3A -159.6(3) . 2_666
C36A C31A N3A Fe3A 18.2(4) 2_666 2_666
C32A C31A N3A Fe1A 109.7(3) . .
C36A C31A N3A Fe1A -72.6(3) 2_666 .
C2A C3A N3A C31A -167.3(3) . .
C2A C3A N3A Fe3A -30.3(4) . 2_666
C2A C3A N3A Fe1A 67.0(3) . .
C42A C41A N4A C4A -21.0(4) . .
C46A C41A N4A C4A 154.0(3) . .
C42A C41A N4A Fe2A 111.0(3) . .
C46A C41A N4A Fe2A -74.0(3) . .
C42A C41A N4A Fe1A -155.7(3) . .
C46A C41A N4A Fe1A 19.2(3) . .
C2A C4A N4A C41A -164.2(3) . .
C2A C4A N4A Fe2A 61.0(3) . .
C2A C4A N4A Fe1A -37.3(4) . .
C52A C51A N5A C5A 25.2(4) . .
C56A C51A N5A C5A -150.4(3) . .
C52A C51A N5A Fe2A 166.5(3) . 2_666
C56A C51A N5A Fe2A -9.1(3) . 2_666
C52A C51A N5A Fe3A -106.3(3) . .
C56A C51A N5A Fe3A 78.1(3) . .
C2A C5A N5A C51A 164.4(3) 2_666 .
C2A C5A N5A Fe2A 30.3(4) 2_666 2_666
C2A C5A N5A Fe3A -62.3(3) 2_666 .
C35A C36A N33A Fe3A -159.6(3) . .
C31A C36A N33A Fe3A 18.1(4) 2_666 .
C35A C36A N33A Fe2A 100.3(4) . .
C31A C36A N33A Fe2A -82.0(3) 2_666 .
C45A C46A N44A Fe3A -113.2(3) . .
C41A C46A N44A Fe3A 72.1(4) . .
C45A C46A N44A Fe1A 148.4(3) . .
C41A C46A N44A Fe1A -26.3(3) . .
C55A C56A N55A Fe2A -163.6(3) . 2_666
C51A C56A N55A Fe2A 13.8(4) . 2_666
C55A C56A N55A Fe1A 102.0(3) . .
C51A C56A N55A Fe1A -80.6(3) . .
C46A N44A Fe1A N4A 28.1(2) . .
Fe3A N44A Fe1A N4A -94.21(11) . .
C46A N44A Fe1A N3A 47.2(10) . .
Fe3A N44A Fe1A N3A -75.2(9) . .
C46A N44A Fe1A N55A -156.0(2) . .
Fe3A N44A Fe1A N55A 81.64(11) . .
C46A N44A Fe1A N1A -66.3(2) . .
Fe3A N44A Fe1A N1A 171.31(11) . .
C46A N44A Fe1A Fe2A 158.0(2) . 2_666
Fe3A N44A Fe1A Fe2A 35.66(8) . 2_666
C46A N44A Fe1A Fe3A 109.1(2) . 2_666
Fe3A N44A Fe1A Fe3A -13.22(15) . 2_666
C46A N44A Fe1A Fe2A 74.7(2) . .
Fe3A N44A Fe1A Fe2A -47.69(8) . .
C46A N44A Fe1A Fe3A 122.4(2) . .
C41A N4A Fe1A N44A -25.5(2) . .
C4A N4A Fe1A N44A -153.5(3) . .
Fe2A N4A Fe1A N44A 92.67(11) . .
C41A N4A Fe1A N3A 156.7(2) . .
C4A N4A Fe1A N3A 28.7(2) . .
Fe2A N4A Fe1A N3A -85.13(11) . .
C41A N4A Fe1A N55A -47.3(6) . .
C4A N4A Fe1A N55A -175.3(5) . .
Fe2A N4A Fe1A N55A 70.9(6) . .
C41A N4A Fe1A N1A 65.2(2) . .
C4A N4A Fe1A N1A -62.8(2) . .
Fe2A N4A Fe1A N1A -176.61(10) . .
C41A N4A Fe1A Fe2A -107.94(19) . 2_666
C4A N4A Fe1A Fe2A 124.1(2) . 2_666
Fe2A N4A Fe1A Fe2A 10.25(14) . 2_666
C41A N4A Fe1A Fe3A -156.54(19) . 2_666
C4A N4A Fe1A Fe3A 75.5(2) . 2_666
Fe2A N4A Fe1A Fe3A -38.35(7) . 2_666
C41A N4A Fe1A Fe2A -118.2(2) . .
C4A N4A Fe1A Fe2A 113.9(3) . .
C41A N4A Fe1A Fe3A -70.46(19) . .
C4A N4A Fe1A Fe3A 161.6(2) . .
Fe2A N4A Fe1A Fe3A 47.73(7) . .
C31A N3A Fe1A N44A 175.7(8) . .
C3A N3A Fe1A N44A -58.7(10) . .
Fe3A N3A Fe1A N44A 67.4(10) 2_666 .
C31A N3A Fe1A N4A -165.5(2) . .
C3A N3A Fe1A N4A -39.9(2) . .
Fe3A N3A Fe1A N4A 86.17(11) 2_666 .
C31A N3A Fe1A N55A 19.1(2) . .
C3A N3A Fe1A N55A 144.7(2) . .
Fe3A N3A Fe1A N55A -89.25(11) 2_666 .
C31A N3A Fe1A N1A -70.8(2) . .
C3A N3A Fe1A N1A 54.8(2) . .
Fe3A N3A Fe1A N1A -179.08(10) 2_666 .
C31A N3A Fe1A Fe2A 64.9(2) . 2_666
C3A N3A Fe1A Fe2A -169.4(2) . 2_666
Fe3A N3A Fe1A Fe2A -43.36(8) 2_666 2_666
C31A N3A Fe1A Fe3A 108.3(2) . 2_666
C3A N3A Fe1A Fe3A -126.1(2) . 2_666
C31A N3A Fe1A Fe2A 148.3(2) . .
C3A N3A Fe1A Fe2A -86.1(2) . .
Fe3A N3A Fe1A Fe2A 39.99(7) 2_666 .
C31A N3A Fe1A Fe3A 106.7(2) . .
C3A N3A Fe1A Fe3A -127.67(19) . .
Fe3A N3A Fe1A Fe3A -1.59(15) 2_666 .
C56A N55A Fe1A N44A 22.7(3) . .
Fe2A N55A Fe1A N44A -91.19(11) 2_666 .
C56A N55A Fe1A N4A 44.2(7) . .
Fe2A N55A Fe1A N4A -69.7(6) 2_666 .
C56A N55A Fe1A N3A -160.0(2) . .
Fe2A N55A Fe1A N3A 86.14(11) 2_666 .
C56A N55A Fe1A N1A -68.8(2) . .
Fe2A N55A Fe1A N1A 177.31(10) 2_666 .
C56A N55A Fe1A Fe2A 113.9(3) . 2_666
C56A N55A Fe1A Fe3A 153.0(2) . 2_666
Fe2A N55A Fe1A Fe3A 39.07(8) 2_666 2_666
C56A N55A Fe1A Fe2A 106.0(2) . .
Fe2A N55A Fe1A Fe2A -7.94(14) 2_666 .
C56A N55A Fe1A Fe3A 67.4(2) . .
Fe2A N55A Fe1A Fe3A -46.48(7) 2_666 .
C11A N1A Fe1A N44A -118.8(3) . .
C15A N1A Fe1A N44A 53.9(3) . .
C11A N1A Fe1A N4A 160.9(3) . .
C15A N1A Fe1A N4A -26.4(3) . .
C11A N1A Fe1A N3A 67.4(3) . .
C15A N1A Fe1A N3A -119.9(3) . .
C11A N1A Fe1A N55A -29.5(3) . .
C15A N1A Fe1A N55A 143.2(3) . .
C11A N1A Fe1A Fe2A -26.7(3) . 2_666
C15A N1A Fe1A Fe2A 146.0(3) . 2_666
C11A N1A Fe1A Fe3A 66.4(3) . 2_666
C15A N1A Fe1A Fe3A -120.9(3) . 2_666
C11A N1A Fe1A Fe2A 157.0(2) . .
C15A N1A Fe1A Fe2A -30.3(4) . .
C11A N1A Fe1A Fe3A -110.0(2) . .
C15A N1A Fe1A Fe3A 62.7(3) . .
C36A N33A Fe2A N55A 7.8(3) . 2_666
Fe3A N33A Fe2A N55A -105.77(12) . 2_666
C36A N33A Fe2A N5A -34.2(7) . 2_666
Fe3A N33A Fe2A N5A -147.8(5) . 2_666
C36A N33A Fe2A N4A -155.2(3) . .
Fe3A N33A Fe2A N4A 91.23(11) . .
C36A N33A Fe2A Fe3A 103.2(3) . 2_666
Fe3A N33A Fe2A Fe3A -10.37(17) . 2_666
C36A N33A Fe2A Fe1A 59.6(2) . 2_666
Fe3A N33A Fe2A Fe1A -53.98(8) . 2_666
C36A N33A Fe2A Fe3A 113.6(3) . .
C36A N33A Fe2A Fe1A 155.9(2) . .
Fe3A N33A Fe2A Fe1A 42.27(8) . .
C41A N4A Fe2A N55A -75.3(5) . 2_666
C4A N4A Fe2A N55A 55.2(5) . 2_666
Fe1A N4A Fe2A N55A 177.8(4) . 2_666
C41A N4A Fe2A N33A 10.2(3) . .
C4A N4A Fe2A N33A 140.7(2) . .
Fe1A N4A Fe2A N33A -96.68(11) . .
C41A N4A Fe2A N5A -159.1(2) . 2_666
C4A N4A Fe2A N5A -28.6(2) . 2_666
Fe1A N4A Fe2A N5A 93.97(11) . 2_666
C41A N4A Fe2A Fe3A 149.4(2) . 2_666
C4A N4A Fe2A Fe3A -80.1(2) . 2_666
Fe1A N4A Fe2A Fe3A 42.49(8) . 2_666
C41A N4A Fe2A Fe1A 93.0(3) . 2_666
C4A N4A Fe2A Fe1A -136.47(19) . 2_666
Fe1A N4A Fe2A Fe1A -13.89(18) . 2_666
C41A N4A Fe2A Fe3A 56.6(2) . .
C4A N4A Fe2A Fe3A -172.9(2) . .
Fe1A N4A Fe2A Fe3A -50.33(7) . .
C41A N4A Fe2A Fe1A 106.9(3) . .
C4A N4A Fe2A Fe1A -122.6(2) . .
N44A Fe1A Fe2A N55A 100.11(18) . 2_666
N4A Fe1A Fe2A N55A -178.8(2) . 2_666
N3A Fe1A Fe2A N55A -83.00(18) . 2_666
N55A Fe1A Fe2A N55A 14.9(3) . 2_666
N1A Fe1A Fe2A N55A -173.4(2) . 2_666
Fe2A Fe1A Fe2A N55A 9.18(16) 2_666 2_666
Fe3A Fe1A Fe2A N55A -48.04(17) 2_666 2_666
Fe3A Fe1A Fe2A N55A 61.96(17) . 2_666
N44A Fe1A Fe2A N33A 4.65(11) . .
N4A Fe1A Fe2A N33A 85.75(13) . .
N3A Fe1A Fe2A N33A -178.45(11) . .
N55A Fe1A Fe2A N33A -80.54(13) . .
N1A Fe1A Fe2A N33A 91.12(14) . .
Fe2A Fe1A Fe2A N33A -86.28(8) 2_666 .
Fe3A Fe1A Fe2A N33A -143.49(8) 2_666 .
Fe3A Fe1A Fe2A N33A -33.49(8) . .
N44A Fe1A Fe2A N5A -173.18(11) . 2_666
N4A Fe1A Fe2A N5A -92.08(13) . 2_666
N3A Fe1A Fe2A N5A 3.72(11) . 2_666
N55A Fe1A Fe2A N5A 101.63(13) . 2_666
N1A Fe1A Fe2A N5A -86.71(14) . 2_666
Fe2A Fe1A Fe2A N5A 95.90(8) 2_666 2_666
Fe3A Fe1A Fe2A N5A 38.68(8) 2_666 2_666
Fe3A Fe1A Fe2A N5A 148.68(8) . 2_666
N44A Fe1A Fe2A N4A -81.10(13) . .
N3A Fe1A Fe2A N4A 95.79(13) . .
N55A Fe1A Fe2A N4A -166.29(15) . .
N1A Fe1A Fe2A N4A 5.36(16) . .
Fe2A Fe1A Fe2A N4A -172.03(11) 2_666 .
Fe3A Fe1A Fe2A N4A 130.76(11) 2_666 .
Fe3A Fe1A Fe2A N4A -119.24(11) . .
N44A Fe1A Fe2A Fe3A 148.14(8) . 2_666
N4A Fe1A Fe2A Fe3A -130.76(11) . 2_666
N3A Fe1A Fe2A Fe3A -34.96(8) . 2_666
N55A Fe1A Fe2A Fe3A 62.95(10) . 2_666
N1A Fe1A Fe2A Fe3A -125.39(12) . 2_666
Fe2A Fe1A Fe2A Fe3A 57.214(18) 2_666 2_666
Fe3A Fe1A Fe2A Fe3A 110.00(2) . 2_666
N44A Fe1A Fe2A Fe1A 90.93(8) . 2_666
N4A Fe1A Fe2A Fe1A 172.03(11) . 2_666
N3A Fe1A Fe2A Fe1A -92.18(8) . 2_666
N55A Fe1A Fe2A Fe1A 5.74(10) . 2_666
N1A Fe1A Fe2A Fe1A 177.40(12) . 2_666
Fe2A Fe1A Fe2A Fe1A 0.0 2_666 2_666
Fe3A Fe1A Fe2A Fe1A -57.211(18) 2_666 2_666
Fe3A Fe1A Fe2A Fe1A 52.786(17) . 2_666
N44A Fe1A Fe2A Fe3A 38.15(8) . .
N4A Fe1A Fe2A Fe3A 119.24(11) . .
N3A Fe1A Fe2A Fe3A -144.96(8) . .
N55A Fe1A Fe2A Fe3A -47.04(10) . .
N1A Fe1A Fe2A Fe3A 124.61(12) . .
Fe2A Fe1A Fe2A Fe3A -52.784(17) 2_666 .
Fe3A Fe1A Fe2A Fe3A -110.00(2) 2_666 .
C36A N33A Fe3A N44A 147.1(2) . .
Fe2A N33A Fe3A N44A -88.92(11) . .
C36A N33A Fe3A N3A -22.0(2) . 2_666
Fe2A N33A Fe3A N3A 102.00(11) . 2_666
C36A N33A Fe3A N5A 34.3(13) . .
Fe2A N33A Fe3A N5A 158.3(12) . .
C36A N33A Fe3A Fe2A -114.5(2) . 2_666
Fe2A N33A Fe3A Fe2A 9.57(16) . 2_666
C36A N33A Fe3A Fe2A -124.0(3) . .
C36A N33A Fe3A Fe1A -72.0(2) . 2_666
Fe2A N33A Fe3A Fe1A 52.06(7) . 2_666
C36A N33A Fe3A Fe1A -165.5(2) . .
Fe2A N33A Fe3A Fe1A -41.45(8) . .
C46A N44A Fe3A N33A -13.4(3) . .
Fe1A N44A Fe3A N33A 96.50(11) . .
C46A N44A Fe3A N3A 39.6(7) . 2_666
Fe1A N44A Fe3A N3A 149.5(5) . 2_666
C46A N44A Fe3A N5A 161.4(3) . .
Fe1A N44A Fe3A N5A -88.71(11) . .
C46A N44A Fe3A Fe2A -147.9(2) . 2_666
Fe1A N44A Fe3A Fe2A -38.02(9) . 2_666
C46A N44A Fe3A Fe2A -60.7(3) . .
Fe1A N44A Fe3A Fe2A 49.19(8) . .
C46A N44A Fe3A Fe1A -93.9(3) . 2_666
Fe1A N44A Fe3A Fe1A 15.96(18) . 2_666
C46A N44A Fe3A Fe1A -109.9(3) . .
C51A N5A Fe3A N33A 101.5(12) . .
C5A N5A Fe3A N33A -27.5(13) . .
Fe2A N5A Fe3A N33A -151.2(12) 2_666 .
C51A N5A Fe3A N44A -11.2(2) . .
C5A N5A Fe3A N44A -140.1(2) . .
Fe2A N5A Fe3A N44A 96.08(11) 2_666 .
C51A N5A Fe3A N3A 157.3(2) . 2_666
C5A N5A Fe3A N3A 28.3(2) . 2_666
Fe2A N5A Fe3A N3A -95.47(10) 2_666 2_666
C51A N5A Fe3A Fe2A -107.3(3) . 2_666
C5A N5A Fe3A Fe2A 123.8(2) . 2_666
C51A N5A Fe3A Fe2A -102.4(2) . .
C5A N5A Fe3A Fe2A 128.61(19) . .
Fe2A N5A Fe3A Fe2A 4.82(16) 2_666 .
C51A N5A Fe3A Fe1A -152.9(2) . 2_666
C5A N5A Fe3A Fe1A 78.1(2) . 2_666
Fe2A N5A Fe3A Fe1A -45.65(7) 2_666 2_666
C51A N5A Fe3A Fe1A -58.8(2) . .
C5A N5A Fe3A Fe1A 172.2(2) . .
Fe2A N5A Fe3A Fe1A 48.43(7) 2_666 .
N55A Fe2A Fe3A N33A 77.90(14) 2_666 .
N5A Fe2A Fe3A N33A 168.91(18) 2_666 .
N4A Fe2A Fe3A N33A -89.28(14) . .
Fe3A Fe2A Fe3A N33A 173.15(11) 2_666 .
Fe1A Fe2A Fe3A N33A 113.50(11) 2_666 .
Fe1A Fe2A Fe3A N33A -130.58(11) . .
N55A Fe2A Fe3A N44A 168.39(12) 2_666 .
N33A Fe2A Fe3A N44A 90.49(14) . .
N5A Fe2A Fe3A N44A -100.60(16) 2_666 .
N4A Fe2A Fe3A N44A 1.21(11) . .
Fe3A Fe2A Fe3A N44A -96.36(8) 2_666 .
Fe1A Fe2A Fe3A N44A -156.01(8) 2_666 .
Fe1A Fe2A Fe3A N44A -40.09(8) . .
N55A Fe2A Fe3A N3A 1.78(12) 2_666 2_666
N33A Fe2A Fe3A N3A -76.12(14) . 2_666
N5A Fe2A Fe3A N3A 92.78(16) 2_666 2_666
N4A Fe2A Fe3A N3A -165.41(11) . 2_666
Fe3A Fe2A Fe3A N3A 97.03(8) 2_666 2_666
Fe1A Fe2A Fe3A N3A 37.38(8) 2_666 2_666
Fe1A Fe2A Fe3A N3A 153.30(8) . 2_666
N55A Fe2A Fe3A N5A -98.98(15) 2_666 .
N33A Fe2A Fe3A N5A -176.89(17) . .
N5A Fe2A Fe3A N5A -8.0(3) 2_666 .
N4A Fe2A Fe3A N5A 93.83(15) . .
Fe3A Fe2A Fe3A N5A -3.73(12) 2_666 .
Fe1A Fe2A Fe3A N5A -63.38(12) 2_666 .
Fe1A Fe2A Fe3A N5A 52.54(12) . .
N55A Fe2A Fe3A Fe2A -95.25(9) 2_666 2_666
N33A Fe2A Fe3A Fe2A -173.15(11) . 2_666
N5A Fe2A Fe3A Fe2A -4.25(14) 2_666 2_666
N4A Fe2A Fe3A Fe2A 97.56(8) . 2_666
Fe3A Fe2A Fe3A Fe2A 0.0 2_666 2_666
Fe1A Fe2A Fe3A Fe2A -59.650(18) 2_666 2_666
Fe1A Fe2A Fe3A Fe2A 56.268(17) . 2_666
N55A Fe2A Fe3A Fe1A -35.60(9) 2_666 2_666
N33A Fe2A Fe3A Fe1A -113.50(11) . 2_666
N5A Fe2A Fe3A Fe1A 55.40(14) 2_666 2_666
N4A Fe2A Fe3A Fe1A 157.21(8) . 2_666
Fe3A Fe2A Fe3A Fe1A 59.648(18) 2_666 2_666
Fe1A Fe2A Fe3A Fe1A 115.917(19) . 2_666
N55A Fe2A Fe3A Fe1A -151.52(9) 2_666 .
N33A Fe2A Fe3A Fe1A 130.58(11) . .
N5A Fe2A Fe3A Fe1A -60.51(14) 2_666 .
N4A Fe2A Fe3A Fe1A 41.30(8) . .
Fe3A Fe2A Fe3A Fe1A -56.269(17) 2_666 .
Fe1A Fe2A Fe3A Fe1A -115.917(19) 2_666 .
N44A Fe1A Fe3A N33A -85.36(14) . .
N4A Fe1A Fe3A N33A -5.22(11) . .
N3A Fe1A Fe3A N33A 85.71(14) . .
N55A Fe1A Fe3A N33A 179.20(11) . .
N1A Fe1A Fe3A N33A -97.88(14) . .
Fe2A Fe1A Fe3A N33A 139.81(9) 2_666 .
Fe3A Fe1A Fe3A N33A 84.55(9) 2_666 .
Fe2A Fe1A Fe3A N33A 34.06(8) . .
N4A Fe1A Fe3A N44A 80.14(14) . .
N3A Fe1A Fe3A N44A 171.08(16) . .
N55A Fe1A Fe3A N44A -95.44(14) . .
N1A Fe1A Fe3A N44A -12.51(16) . .
Fe2A Fe1A Fe3A N44A -134.83(12) 2_666 .
Fe3A Fe1A Fe3A N44A 169.92(12) 2_666 .
Fe2A Fe1A Fe3A N44A 119.43(12) . .
N44A Fe1A Fe3A N3A -168.42(18) . 2_666
N4A Fe1A Fe3A N3A -88.28(16) . 2_666
N3A Fe1A Fe3A N3A 2.7(2) . 2_666
N55A Fe1A Fe3A N3A 96.14(16) . 2_666
N1A Fe1A Fe3A N3A 179.06(17) . 2_666
Fe2A Fe1A Fe3A N3A 56.75(14) 2_666 2_666
Fe3A Fe1A Fe3A N3A 1.49(14) 2_666 2_666
Fe2A Fe1A Fe3A N3A -49.00(14) . 2_666
N44A Fe1A Fe3A N5A 92.73(14) . .
N4A Fe1A Fe3A N5A 172.87(11) . .
N3A Fe1A Fe3A N5A -96.19(14) . .
N55A Fe1A Fe3A N5A -2.71(11) . .
N1A Fe1A Fe3A N5A 80.22(14) . .
Fe2A Fe1A Fe3A N5A -42.10(8) 2_666 .
Fe3A Fe1A Fe3A N5A -97.35(8) 2_666 .
Fe2A Fe1A Fe3A N5A -147.84(8) . .
N44A Fe1A Fe3A Fe2A 134.83(11) . 2_666
N4A Fe1A Fe3A Fe2A -145.03(8) . 2_666
N3A Fe1A Fe3A Fe2A -54.09(11) . 2_666
N55A Fe1A Fe3A Fe2A 39.39(8) . 2_666
N1A Fe1A Fe3A Fe2A 122.32(11) . 2_666
Fe3A Fe1A Fe3A Fe2A -55.255(18) 2_666 2_666
Fe2A Fe1A Fe3A Fe2A -105.75(2) . 2_666
N44A Fe1A Fe3A Fe2A -119.43(11) . .
N4A Fe1A Fe3A Fe2A -39.28(8) . .
N3A Fe1A Fe3A Fe2A 51.65(11) . .
N55A Fe1A Fe3A Fe2A 145.13(8) . .
N1A Fe1A Fe3A Fe2A -131.94(11) . .
Fe2A Fe1A Fe3A Fe2A 105.75(2) 2_666 .
Fe3A Fe1A Fe3A Fe2A 50.491(16) 2_666 .
N44A Fe1A Fe3A Fe1A -169.92(12) . 2_666
N4A Fe1A Fe3A Fe1A -89.77(8) . 2_666
N3A Fe1A Fe3A Fe1A 1.16(11) . 2_666
N55A Fe1A Fe3A Fe1A 94.64(8) . 2_666
N1A Fe1A Fe3A Fe1A 177.57(11) . 2_666
Fe2A Fe1A Fe3A Fe1A 55.255(18) 2_666 2_666
Fe3A Fe1A Fe3A Fe1A 0.0 2_666 2_666
Fe2A Fe1A Fe3A Fe1A -50.491(16) . 2_666
C36S C31S C32S C33S 0.0 . .
C31S C32S C33S N34S 0.0 . .
C32S C33S N34S C35S 0.0 . .
C33S N34S C35S C36S 0.0 . .
N34S C35S C36S C31S 0.0 . .
C32S C31S C36S C35S 0.0 . .
N11S C11S C12S C13S -0.4(6) . .
C11S C12S C13S C14S 0.5(6) . .
C12S C13S C14S C15S -0.2(6) . .
C13S C14S C15S N11S -0.3(7) . .
C12S C11S N11S C15S 0.0(6) . .
C14S C15S N11S C11S 0.4(6) . .
C26S N21S C22S C23S 0.0 . .
N21S C22S C23S C24S 0.0 . .
C22S C23S C24S C25S 0.0 . .
C23S C24S C25S C26S 0.0 . .
C24S C25S C26S N21S 0.0 . .
C22S N21S C26S C25S 0.0 . .
N1S C1S C2S C3S 0.7(6) . .
C1S C2S C3S C4S -0.6(7) . .
C2S C3S C4S C5S -0.2(6) . .
C3S C4S C5S N1S 0.8(6) . .
C2S C1S N1S C5S 0.0(6) . .
C4S C5S N1S C1S -0.7(6) . .
