#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:24:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133448.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_4133448
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            'C86 H76 B F24 Fe6 N12 O2'
_chemical_formula_weight         2111.50
_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                94.5275(8)
_cell_angle_beta                 91.9082(8)
_cell_angle_gamma                100.8156(8)
_cell_formula_units_Z            2
_cell_length_a                   13.1308(6)
_cell_length_b                   14.3903(7)
_cell_length_c                   22.4509(11)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.096
_cell_measurement_theta_min      4.675
_cell_volume                     4148.9(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44582
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2138
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         14764
_refine_ls_number_restraints     443
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+8.6209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                9000
_reflns_number_total             14764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b10181_si_002.cif
_cod_data_source_block           rhs250a
_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               4133448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8388(5) 0.7352(5) -0.1019(3) 0.0357(18) Uani 1 1 d . . .
H1A H 0.8134 0.7797 -0.1269 0.054 Uiso 1 1 calc R . .
H1B H 0.8772 0.6952 -0.1262 0.054 Uiso 1 1 calc R . .
H1C H 0.8847 0.7708 -0.0692 0.054 Uiso 1 1 calc R . .
C2 C 0.7443(5) 0.6709(5) -0.0752(3) 0.0310(16) Uani 1 1 d . . .
C3 C 0.6854(5) 0.7347(5) -0.0438(3) 0.0319(17) Uani 1 1 d . . .
H3A H 0.6549 0.7694 -0.0740 0.038 Uiso 1 1 calc R . .
H3B H 0.7350 0.7823 -0.0177 0.038 Uiso 1 1 calc R . .
C4 C 0.2065(5) 0.3862(5) 0.0312(3) 0.0324(17) Uani 1 1 d . . .
H4A H 0.1693 0.3414 -0.0016 0.039 Uiso 1 1 calc R . .
H4B H 0.1540 0.4158 0.0523 0.039 Uiso 1 1 calc R . .
C5 C 0.3143(5) 0.3912(5) 0.1238(3) 0.0317(17) Uani 1 1 d . . .
H5A H 0.3294 0.3516 0.1559 0.038 Uiso 1 1 calc R . .
H5B H 0.2695 0.4341 0.1405 0.038 Uiso 1 1 calc R . .
C31 C 0.5658(6) 0.7687(4) 0.0289(3) 0.0314(17) Uani 1 1 d . . .
C32 C 0.5723(6) 0.8613(5) 0.0180(3) 0.0371(18) Uani 1 1 d . . .
H32 H 0.6038 0.8842 -0.0169 0.045 Uiso 1 1 calc R . .
C33 C 0.5324(6) 0.9222(5) 0.0582(3) 0.0382(18) Uani 1 1 d . . .
H33 H 0.5392 0.9869 0.0503 0.046 Uiso 1 1 calc R . .
C34 C 0.4855(6) 0.8949(5) 0.1069(3) 0.0379(18) Uani 1 1 d . . .
H34 H 0.4584 0.9391 0.1326 0.045 Uiso 1 1 calc R . .
C35 C 0.4760(5) 0.8000(5) 0.1205(3) 0.0342(17) Uani 1 1 d . . .
H35 H 0.4432 0.7800 0.1557 0.041 Uiso 1 1 calc R . .
C36 C 0.5136(5) 0.7371(5) 0.0834(3) 0.0318(17) Uani 1 1 d . . .
C41 C 0.2219(4) 0.5247(4) -0.0239(2) 0.0145(13) Uani 1 1 d . . .
C42 C 0.1183(4) 0.5019(5) -0.0446(2) 0.0209(14) Uani 1 1 d . . .
H42 H 0.0800 0.4398 -0.0411 0.025 Uiso 1 1 calc R . .
C43 C 0.0699(5) 0.5679(4) -0.0703(3) 0.0234(15) Uani 1 1 d . . .
H43 H -0.0011 0.5511 -0.0836 0.028 Uiso 1 1 calc R . .
C44 C 0.1247(5) 0.6578(5) -0.0764(3) 0.0233(15) Uani 1 1 d . . .
H44 H 0.0918 0.7028 -0.0943 0.028 Uiso 1 1 calc R . .
C45 C 0.2284(4) 0.6825(4) -0.0563(2) 0.0165(13) Uani 1 1 d . . .
H45 H 0.2664 0.7444 -0.0605 0.020 Uiso 1 1 calc R . .
C46 C 0.2761(4) 0.6168(4) -0.0302(2) 0.0150(13) Uani 1 1 d . . .
C51 C 0.4730(5) 0.4927(5) 0.1647(3) 0.0289(16) Uani 1 1 d . . .
C52 C 0.4297(6) 0.5173(5) 0.2186(3) 0.0357(17) Uani 1 1 d . . .
H52 H 0.3566 0.5052 0.2220 0.043 Uiso 1 1 calc R . .
C53 C 0.4968(6) 0.5605(6) 0.2684(3) 0.043(2) Uani 1 1 d . . .
H53 H 0.4686 0.5838 0.3037 0.052 Uiso 1 1 calc R . .
C54 C 0.5980(6) 0.5681(6) 0.2652(3) 0.0426(14) Uani 1 1 d . . .
H54 H 0.6416 0.5879 0.3002 0.051 Uiso 1 1 calc R . .
C55 C 0.6420(6) 0.5477(6) 0.2114(3) 0.0426(14) Uani 1 1 d . . .
H55 H 0.7154 0.5576 0.2094 0.051 Uiso 1 1 calc R . .
C56 C 0.5804(4) 0.5136(4) 0.1615(2) 0.0162(13) Uani 1 1 d . . .
N3 N 0.6017(4) 0.6925(3) -0.0070(2) 0.0170(11) Uani 1 1 d . . .
N4 N 0.2800(4) 0.4634(3) 0.0037(2) 0.0178(11) Uani 1 1 d . . .
N5 N 0.4117(4) 0.4492(3) 0.1088(2) 0.0186(11) Uani 1 1 d . . .
N33 N 0.5116(3) 0.6403(3) 0.0929(2) 0.0169(11) Uani 1 1 d . . .
H33C H 0.5176 0.6301 0.1331 0.020 Uiso 1 1 calc R . .
N44 N 0.3796(3) 0.6362(4) -0.0065(2) 0.0172(11) Uani 1 1 d . . .
H44C H 0.3996 0.6981 0.0109 0.021 Uiso 1 1 calc R . .
N55 N 0.6149(4) 0.4908(3) 0.10391(19) 0.0148(11) Uani 1 1 d . . .
H55C H 0.6773 0.4693 0.1053 0.018 Uiso 1 1 calc R . .
Fe94 Fe 0.50880(6) 0.40846(6) 0.05091(3) 0.01242(19) Uani 1 1 d . . .
Fe96 Fe 0.61114(6) 0.58569(6) 0.04432(3) 0.0128(2) Uani 1 1 d . . .
Fe98 Fe 0.40626(6) 0.54186(6) 0.04687(3) 0.0129(2) Uani 1 1 d . . .
C1A C -0.3269(5) 0.2759(5) 0.6171(3) 0.0281(16) Uani 1 1 d . . .
H1AA H -0.3000 0.2249 0.6350 0.042 Uiso 1 1 calc R . .
H1AB H -0.3836 0.2483 0.5877 0.042 Uiso 1 1 calc R . .
H1AC H -0.3530 0.3154 0.6484 0.042 Uiso 1 1 calc R . .
C2A C -0.2393(5) 0.3376(4) 0.5857(3) 0.0208(14) Uani 1 1 d . . .
C3A C -0.1502(5) 0.3669(4) 0.6310(3) 0.0217(14) Uani 1 1 d . . .
H3AA H -0.1769 0.3932 0.6681 0.026 Uiso 1 1 calc R . .
H3AB H -0.1244 0.3092 0.6406 0.026 Uiso 1 1 calc R . .
C4A C 0.2815(5) 0.5774(4) 0.4348(3) 0.0218(14) Uani 1 1 d . . .
H4AA H 0.2936 0.5372 0.3988 0.026 Uiso 1 1 calc R . .
H4AB H 0.3495 0.6013 0.4563 0.026 Uiso 1 1 calc R . .
C5A C 0.2139(5) 0.7248(4) 0.4670(3) 0.0224(14) Uani 1 1 d . . .
H5AA H 0.2741 0.7380 0.4961 0.027 Uiso 1 1 calc R . .
H5AB H 0.2048 0.7862 0.4527 0.027 Uiso 1 1 calc R . .
C31A C 0.0055(4) 0.4738(4) 0.6658(2) 0.0182(13) Uani 1 1 d . . .
C32A C 0.0110(5) 0.4313(5) 0.7193(3) 0.0240(15) Uani 1 1 d . . .
H32A H -0.0296 0.3702 0.7231 0.029 Uiso 1 1 calc R . .
C33A C 0.0757(5) 0.4779(5) 0.7673(3) 0.0242(15) Uani 1 1 d . . .
H33A H 0.0785 0.4482 0.8035 0.029 Uiso 1 1 calc R . .
C34A C 0.1358(5) 0.5664(5) 0.7629(3) 0.0252(15) Uani 1 1 d . . .
H34A H 0.1785 0.5982 0.7962 0.030 Uiso 1 1 calc R . .
C35A C 0.1332(5) 0.6086(5) 0.7096(3) 0.0252(15) Uani 1 1 d . . .
H35A H 0.1767 0.6682 0.7056 0.030 Uiso 1 1 calc R . .
C36A C 0.0679(4) 0.5644(4) 0.6624(2) 0.0188(14) Uani 1 1 d . . .
C41A C 0.2730(4) 0.4535(4) 0.4995(3) 0.0169(13) Uani 1 1 d . . .
C42A C 0.3615(4) 0.4247(4) 0.4762(3) 0.0189(14) Uani 1 1 d . . .
H42A H 0.3871 0.4472 0.4398 0.023 Uiso 1 1 calc R . .
C43A C 0.4114(5) 0.3640(5) 0.5057(3) 0.0252(15) Uani 1 1 d . . .
H43A H 0.4720 0.3463 0.4901 0.030 Uiso 1 1 calc R . .
C44A C 0.3735(5) 0.3285(4) 0.5584(3) 0.0229(14) Uani 1 1 d . . .
H44A H 0.4072 0.2860 0.5782 0.027 Uiso 1 1 calc R . .
C45A C 0.2866(5) 0.3557(4) 0.5812(3) 0.0231(14) Uani 1 1 d . . .
H45A H 0.2600 0.3311 0.6168 0.028 Uiso 1 1 calc R . .
C46A C 0.2377(4) 0.4187(4) 0.5530(2) 0.0195(14) Uani 1 1 d . . .
C51A C 0.0941(5) 0.7591(4) 0.5394(3) 0.0211(14) Uani 1 1 d . . .
C52A C 0.1641(5) 0.8378(4) 0.5670(3) 0.0255(15) Uani 1 1 d . . .
H52A H 0.2355 0.8474 0.5583 0.031 Uiso 1 1 calc R . .
C53A C 0.1278(5) 0.9022(4) 0.6074(3) 0.0273(16) Uani 1 1 d . . .
H53A H 0.1754 0.9546 0.6269 0.033 Uiso 1 1 calc R . .
C54A C 0.0246(5) 0.8905(4) 0.6192(3) 0.0264(15) Uani 1 1 d . . .
H54A H 0.0011 0.9352 0.6462 0.032 Uiso 1 1 calc R . .
C55A C -0.0457(5) 0.8134(4) 0.5919(3) 0.0223(14) Uani 1 1 d . . .
H55A H -0.1173 0.8063 0.5996 0.027 Uiso 1 1 calc R . .
C56A C -0.0115(4) 0.7469(4) 0.5536(2) 0.0157(13) Uani 1 1 d . . .
N3A N -0.0608(4) 0.4376(3) 0.61370(19) 0.0151(11) Uani 1 1 d . . .
N4A N 0.2145(4) 0.5167(3) 0.4741(2) 0.0164(11) Uani 1 1 d . . .
N5A N 0.1203(4) 0.6856(3) 0.4985(2) 0.0168(11) Uani 1 1 d . . .
N33A N 0.0567(3) 0.6045(3) 0.60723(19) 0.0154(11) Uani 1 1 d . . .
H33B H 0.0624 0.6701 0.6124 0.018 Uiso 1 1 calc R . .
N44A N 0.1495(3) 0.4521(3) 0.5750(2) 0.0160(11) Uani 1 1 d . . .
H44B H 0.1515 0.4615 0.6165 0.019 Uiso 1 1 calc R . .
N55A N -0.0742(4) 0.6637(3) 0.5257(2) 0.0158(11) Uani 1 1 d . . .
H55B H -0.1411 0.6714 0.5154 0.019 Uiso 1 1 calc R . .
Fe93 Fe 0.00878(6) 0.39547(6) 0.53973(3) 0.0146(2) Uani 1 1 d . . .
Fe95 Fe -0.07092(6) 0.54234(6) 0.56174(3) 0.0142(2) Uani 1 1 d . . .
Fe97 Fe 0.12658(6) 0.56413(6) 0.53581(3) 0.0152(2) Uani 1 1 d . . .
B1 B 0.7676(5) 0.9965(5) 0.7520(3) 0.0178(15) Uani 1 1 d . . .
C61A C 0.8049(3) 1.0327(3) 0.68523(13) 0.0191(14) Uani 1 1 d G . .
C62A C 0.7491(3) 0.9862(3) 0.63427(17) 0.0327(17) Uani 1 1 d G A .
H62A H 0.6843 0.9452 0.6378 0.039 Uiso 1 1 calc R . .
C63A C 0.7881(4) 0.9998(3) 0.57816(14) 0.0444(17) Uani 1 1 d GD . .
C64A C 0.8830(4) 1.0599(3) 0.57301(14) 0.046(2) Uani 1 1 d G A .
H64A H 0.9096 1.0691 0.5347 0.055 Uiso 1 1 calc R . .
C65A C 0.9387(3) 1.1063(3) 0.62396(19) 0.0337(18) Uani 1 1 d G . .
C66A C 0.8997(3) 1.0927(3) 0.68007(15) 0.0230(14) Uani 1 1 d G A .
H66A H 0.9378 1.1245 0.7149 0.028 Uiso 1 1 calc R . .
C61B C 0.8261(4) 0.9059(4) 0.7569(2) 0.0169(13) Uani 1 1 d . . .
C61C C 0.7985(4) 1.0760(4) 0.8082(3) 0.0182(13) Uani 1 1 d . . .
C61D C 0.6410(5) 0.9679(4) 0.7538(3) 0.0223(15) Uani 1 1 d . . .
C62B C 0.7827(5) 0.8136(4) 0.7326(2) 0.0185(13) Uani 1 1 d . . .
H62B H 0.7129 0.8003 0.7169 0.022 Uiso 1 1 calc R . .
C62C C 0.8169(5) 1.0512(5) 0.8653(3) 0.0239(15) Uani 1 1 d . B .
H62C H 0.8187 0.9866 0.8705 0.029 Uiso 1 1 calc R . .
C62D C 0.5908(5) 0.8962(4) 0.7877(3) 0.0247(15) Uani 1 1 d . C .
H62D H 0.6311 0.8585 0.8075 0.030 Uiso 1 1 calc R . .
C63B C 0.8401(5) 0.7404(4) 0.7310(3) 0.0190(14) Uani 1 1 d . . .
C63C C 0.8329(5) 1.1164(5) 0.9154(3) 0.0280(16) Uani 1 1 d D . .
C63D C 0.4837(5) 0.8790(5) 0.7932(3) 0.0303(16) Uani 1 1 d . . .
C64B C 0.9422(5) 0.7563(4) 0.7537(3) 0.0209(14) Uani 1 1 d . D .
H64B H 0.9809 0.7067 0.7528 0.025 Uiso 1 1 calc R . .
C64C C 0.8314(5) 1.2113(4) 0.9100(3) 0.0252(15) Uani 1 1 d . B .
H64C H 0.8433 1.2562 0.9441 0.030 Uiso 1 1 calc R . .
C64D C 0.4223(5) 0.9320(5) 0.7651(3) 0.0342(17) Uani 1 1 d . C .
H64D H 0.3492 0.9195 0.7686 0.041 Uiso 1 1 calc R . .
C65B C 0.9853(5) 0.8472(4) 0.7776(3) 0.0214(14) Uani 1 1 d . . .
C65C C 0.8119(4) 1.2391(4) 0.8531(3) 0.0193(14) Uani 1 1 d . . .
C65D C 0.4689(5) 1.0034(5) 0.7318(3) 0.0303(17) Uani 1 1 d . . .
C66B C 0.9292(4) 0.9198(4) 0.7791(2) 0.0175(13) Uani 1 1 d . D .
H66B H 0.9620 0.9812 0.7958 0.021 Uiso 1 1 calc R . .
C66C C 0.7961(4) 1.1732(4) 0.8036(3) 0.0188(13) Uani 1 1 d . B .
H66C H 0.7833 1.1938 0.7654 0.023 Uiso 1 1 calc R . .
C66D C 0.5763(5) 1.0204(5) 0.7262(3) 0.0262(15) Uani 1 1 d . C .
H66D H 0.6066 1.0696 0.7027 0.031 Uiso 1 1 calc R . .
C67A C 0.7151(12) 0.9549(10) 0.5258(5) 0.0444(17) Uani 0.602(6) 1 d PDU A 1
C67B C 0.7923(5) 0.6447(4) 0.7032(3) 0.0241(15) Uani 1 1 d . . .
C67C C 0.8499(7) 1.0852(6) 0.9763(3) 0.051(2) Uani 0.42(2) 1 d PDU B 1
C67D C 0.4359(6) 0.8039(5) 0.8330(4) 0.0407(18) Uani 0.726(6) 1 d PU C 1
C68B C 1.0940(5) 0.8685(4) 0.8025(3) 0.0325(16) Uani 0.828(6) 1 d PDU D 1
C68C C 0.8086(5) 1.3399(5) 0.8469(3) 0.0287(16) Uani 1 1 d . B .
C68D C 0.4070(6) 1.0631(6) 0.7000(4) 0.0474(19) Uani 0.716(14) 1 d PU C 1
F1A F 1.1532(4) 0.9363(5) 0.7764(3) 0.0625(19) Uani 0.828(6) 1 d PDU D 1
F1C F 0.8990(19) 1.0102(12) 0.9727(6) 0.0545(15) Uani 0.42(2) 1 d PU B 1
F1D F 0.3878(8) 1.0297(8) 0.6423(3) 0.063(3) Uani 0.716(14) 1 d PU C 1
F2A F 1.1022(4) 0.9000(5) 0.8608(2) 0.0612(17) Uani 0.828(6) 1 d PDU D 1
C68A C 1.0413(6) 1.1656(6) 0.6199(4) 0.048(2) Uani 0.508(5) 1 d P A 1
F1B F 1.0724(6) 1.1458(7) 0.5588(4) 0.0418(9) Uani 0.508(5) 1 d P A 1
F2B F 1.0384(6) 1.2511(6) 0.6234(4) 0.0418(9) Uani 0.508(5) 1 d P A 1
F3B F 1.1286(9) 1.1348(11) 0.6416(6) 0.0418(9) Uani 0.508(5) 1 d P A 1
C68G C 1.0413(6) 1.1656(6) 0.6199(4) 0.048(2) Uani 0.492(5) 1 d P A 2
F4 F 1.1072(9) 1.1346(12) 0.6513(7) 0.0418(9) Uani 0.492(5) 1 d P A 2
F5 F 1.0702(6) 1.2061(7) 0.5723(4) 0.0418(9) Uani 0.492(5) 1 d P A 2
F6 F 1.0614(6) 1.2540(6) 0.6641(4) 0.0418(9) Uani 0.492(5) 1 d P A 2
F2C F 0.7854(17) 1.0972(13) 1.0166(8) 0.0545(15) Uani 0.42(2) 1 d PU B 1
F2D F 0.4510(11) 1.1514(10) 0.7011(6) 0.071(3) Uani 0.716(14) 1 d PU C 1
F3A F 1.1400(4) 0.7944(4) 0.8011(3) 0.0533(16) Uani 0.828(6) 1 d PDU D 1
F3C F 0.9443(17) 1.1453(14) 0.9996(7) 0.0545(15) Uani 0.42(2) 1 d PU B 1
F3D F 0.3102(16) 1.0582(17) 0.7209(9) 0.064(3) Uani 0.716(14) 1 d PU C 1
F4A F 0.6897(3) 0.6279(3) 0.69789(18) 0.0379(10) Uani 1 1 d . . .
F4B F 0.6482(8) 1.0103(7) 0.5082(4) 0.0682(16) Uani 0.602(6) 1 d PU A 1
F4C F 0.8977(3) 1.3976(3) 0.8626(3) 0.0700(16) Uani 1 1 d . . .
F4D F 0.4367(5) 0.8353(4) 0.8919(3) 0.0430(9) Uani 0.726(6) 1 d PU C 1
F5A F 0.8178(3) 0.5741(3) 0.73273(19) 0.0418(10) Uani 1 1 d . . .
F5B F 0.7578(8) 0.9363(6) 0.4757(3) 0.0682(16) Uani 0.602(6) 1 d PU A 1
F5C F 0.7384(3) 1.3721(3) 0.88099(19) 0.0500(12) Uani 1 1 d . . .
F5D F 0.4889(5) 0.7300(5) 0.8351(3) 0.0430(9) Uani 0.726(6) 1 d PU C 1
F6A F 0.8251(3) 0.6282(3) 0.64740(17) 0.0479(12) Uani 1 1 d . . .
F6B F 0.6426(8) 0.8792(6) 0.5358(3) 0.0682(16) Uani 0.602(6) 1 d PU A 1
F6C F 0.7833(4) 1.3585(3) 0.79178(18) 0.0571(13) Uani 1 1 d . . .
F6D F 0.3403(5) 0.7610(5) 0.8189(3) 0.0430(9) Uani 0.726(6) 1 d PU C 1
C10S C 0.6198(7) 0.3899(6) 0.3704(4) 0.056(2) Uani 1 1 d U . .
H10A H 0.6793 0.4309 0.3537 0.068 Uiso 1 1 calc R . .
H10B H 0.5781 0.4312 0.3919 0.068 Uiso 1 1 calc R . .
C11S C 0.5548(7) 0.3282(7) 0.3213(4) 0.067(3) Uani 1 1 d U . .
H11A H 0.5974 0.3073 0.2892 0.080 Uiso 1 1 calc R . .
H11B H 0.5015 0.3600 0.3040 0.080 Uiso 1 1 calc R . .
C12S C 0.5065(8) 0.2459(7) 0.3572(4) 0.075(3) Uani 1 1 d U . .
H12A H 0.4443 0.2602 0.3770 0.090 Uiso 1 1 calc R . .
H12B H 0.4860 0.1865 0.3306 0.090 Uiso 1 1 calc R . .
C13S C 0.5900(7) 0.2359(7) 0.4033(5) 0.077(3) Uani 1 1 d U . .
H13A H 0.5600 0.2191 0.4417 0.093 Uiso 1 1 calc R . .
H13B H 0.6301 0.1875 0.3889 0.093 Uiso 1 1 calc R . .
O10S O 0.6550(5) 0.3319(5) 0.4091(3) 0.084(2) Uani 1 1 d U . .
C1S C 0.732(2) 0.7715(17) 0.1624(10) 0.062(5) Uani 0.566(11) 1 d PU E 1
H1SA H 0.6737 0.7356 0.1827 0.075 Uiso 0.566(11) 1 calc PR E 1
H1SB H 0.7115 0.8288 0.1480 0.075 Uiso 0.566(11) 1 calc PR E 1
C2S C 0.8263(14) 0.7983(14) 0.2038(8) 0.061(4) Uani 0.566(11) 1 d PU E 1
H2SA H 0.8511 0.8679 0.2063 0.073 Uiso 0.566(11) 1 calc PR E 1
H2SB H 0.8086 0.7801 0.2443 0.073 Uiso 0.566(11) 1 calc PR E 1
C3S C 0.8951(13) 0.7577(13) 0.1854(8) 0.058(3) Uani 0.566(11) 1 d PU E 1
H3SA H 0.8914 0.6967 0.2035 0.070 Uiso 0.566(11) 1 calc PR E 1
H3SB H 0.9642 0.7977 0.1960 0.070 Uiso 0.566(11) 1 calc PR E 1
C4S C 0.8757(12) 0.7384(12) 0.1102(7) 0.043(3) Uani 0.566(11) 1 d PU E 1
H4SA H 0.8982 0.7963 0.0894 0.052 Uiso 0.566(11) 1 calc PR E 1
H4SB H 0.9076 0.6858 0.0930 0.052 Uiso 0.566(11) 1 calc PR E 1
O1S O 0.7630(4) 0.7123(4) 0.1126(2) 0.0419(13) Uani 0.566(11) 1 d PU E 1
O1T O 0.7630(4) 0.7123(4) 0.1126(2) 0.0419(13) Uani 0.434(11) 1 d PU E 2
C4T C 0.8544(16) 0.6935(15) 0.1271(10) 0.043(3) Uani 0.434(11) 1 d PU E 2
H4TA H 0.8917 0.6752 0.0918 0.052 Uiso 0.434(11) 1 calc PR E 2
H4TB H 0.8505 0.6448 0.1561 0.052 Uiso 0.434(11) 1 calc PR E 2
C3T C 0.9096(17) 0.8148(16) 0.1614(11) 0.058(3) Uani 0.434(11) 1 d PU E 2
H3TA H 0.9571 0.8126 0.1962 0.070 Uiso 0.434(11) 1 calc PR E 2
H3TB H 0.9480 0.8539 0.1320 0.070 Uiso 0.434(11) 1 calc PR E 2
C2T C 0.8422(19) 0.8430(17) 0.1751(11) 0.061(4) Uani 0.434(11) 1 d PU E 2
H2TA H 0.8565 0.9121 0.1708 0.073 Uiso 0.434(11) 1 calc PR E 2
H2TB H 0.8343 0.8348 0.2182 0.073 Uiso 0.434(11) 1 calc PR E 2
C1T C 0.747(3) 0.803(2) 0.1445(15) 0.062(5) Uani 0.434(11) 1 d PU E 2
H1TA H 0.7280 0.8467 0.1156 0.075 Uiso 0.434(11) 1 calc PR E 2
H1TB H 0.6907 0.7912 0.1730 0.075 Uiso 0.434(11) 1 calc PR E 2
C6 C 0.7617(19) 0.9426(15) 0.5196(7) 0.0444(17) Uani 0.398(6) 1 d PDU A 2
F1 F 0.7190(12) 0.8596(10) 0.5295(5) 0.0682(16) Uani 0.398(6) 1 d P A 2
F2 F 0.8302(12) 0.9420(10) 0.4810(5) 0.0682(16) Uani 0.398(6) 1 d P A 2
F3 F 0.6974(12) 0.9997(11) 0.4924(6) 0.0682(16) Uani 0.398(6) 1 d P A 2
F1E F 0.4351(19) 1.084(2) 0.6426(9) 0.063(3) Uani 0.284(14) 1 d PU C 2
F2E F 0.436(3) 1.160(3) 0.7270(15) 0.071(3) Uani 0.284(14) 1 d PU C 2
F3E F 0.316(5) 1.045(5) 0.705(2) 0.064(3) Uani 0.284(14) 1 d PU C 2
C68E C 0.4070(6) 1.0631(6) 0.7000(4) 0.0474(19) Uani 0.284(14) 1 d PU C 2
F7 F 1.139(2) 0.9581(13) 0.8141(16) 0.0625(19) Uani 0.172(6) 1 d PDU D 2
F8 F 1.126(2) 0.8115(19) 0.8375(12) 0.0612(17) Uani 0.172(6) 1 d PDU D 2
F9 F 1.1540(16) 0.850(2) 0.7554(9) 0.0533(16) Uani 0.172(6) 1 d PDU D 2
C7 C 1.0940(5) 0.8685(4) 0.8025(3) 0.0325(16) Uani 0.172(6) 1 d PDU D 2
C8 C 0.8499(7) 1.0852(6) 0.9763(3) 0.051(2) Uani 0.58(2) 1 d PDU B 2
F10 F 0.8527(14) 0.9899(9) 0.9770(4) 0.0545(15) Uani 0.58(2) 1 d PU B 2
F11 F 0.7588(12) 1.0781(9) 1.0061(5) 0.0545(15) Uani 0.58(2) 1 d PU B 2
F12 F 0.9195(13) 1.1395(10) 1.0127(5) 0.0545(15) Uani 0.58(2) 1 d PU B 2
C67E C 0.4359(6) 0.8039(5) 0.8330(4) 0.0407(18) Uani 0.274(6) 1 d PU C 2
F6E F 0.3561(13) 0.7510(12) 0.7909(8) 0.0430(9) Uani 0.274(6) 1 d PU C 2
F5E F 0.4969(14) 0.7668(13) 0.8579(8) 0.0430(9) Uani 0.274(6) 1 d PU C 2
F4E F 0.3775(12) 0.8549(11) 0.8692(7) 0.0430(9) Uani 0.274(6) 1 d PU C 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C5 C2 C3 114.3(6) 2_665 .
C5 C2 C4 111.1(6) 2_665 2_665
C3 C2 C4 111.0(5) . 2_665
C5 C2 C1 108.4(6) 2_665 .
C3 C2 C1 106.9(6) . .
C4 C2 C1 104.7(5) 2_665 .
C2 C3 N3 117.8(6) . .
N4 C4 C2 116.3(5) . 2_665
C2 C5 N5 116.4(6) 2_665 .
C32 C31 N3 128.9(6) . .
C32 C31 C36 117.5(6) . .
N3 C31 C36 113.6(5) . .
C31 C32 C33 119.5(7) . .
C34 C33 C32 123.6(7) . .
C33 C34 C35 119.6(7) . .
C36 C35 C34 119.9(7) . .
C35 C36 N33 125.3(7) . .
C35 C36 C31 120.0(6) . .
N33 C36 C31 114.7(5) . .
C42 C41 C46 117.7(5) . .
C42 C41 N4 126.6(5) . .
C46 C41 N4 115.7(5) . .
C43 C42 C41 121.4(6) . .
C44 C43 C42 120.0(6) . .
C43 C44 C45 119.8(6) . .
C46 C45 C44 120.0(6) . .
C45 C46 C41 121.1(5) . .
C45 C46 N44 124.1(5) . .
C41 C46 N44 114.8(5) . .
C56 C51 C52 118.5(6) . .
C56 C51 N5 116.8(5) . .
C52 C51 N5 124.7(6) . .
C51 C52 C53 119.2(7) . .
C54 C53 C52 119.8(6) . .
C53 C54 C55 121.1(7) . .
C56 C55 C54 120.3(7) . .
C55 C56 C51 120.3(6) . .
C55 C56 N55 126.1(5) . .
C51 C56 N55 113.5(5) . .
C3 N3 C31 109.0(5) . .
C3 N3 Fe96 123.8(4) . .
C31 N3 Fe96 109.1(4) . .
C3 N3 Fe94 114.9(4) . 2_665
C31 N3 Fe94 116.8(4) . 2_665
Fe96 N3 Fe94 81.42(18) . 2_665
C41 N4 C4 109.5(5) . .
C41 N4 Fe98 109.1(4) . .
C4 N4 Fe98 123.8(4) . .
C41 N4 Fe96 117.6(3) . 2_665
C4 N4 Fe96 113.5(4) . 2_665
Fe98 N4 Fe96 81.32(17) . 2_665
C5 N5 C51 109.9(5) . .
C5 N5 Fe94 125.1(4) . .
C51 N5 Fe94 108.3(4) . .
C5 N5 Fe98 117.8(4) . .
C51 N5 Fe98 113.2(4) . .
Fe94 N5 Fe98 79.36(18) . .
C36 N33 Fe96 112.0(4) . .
C36 N33 Fe98 118.5(4) . .
Fe96 N33 Fe98 84.36(18) . .
C46 N44 Fe98 112.0(4) . .
C46 N44 Fe94 120.9(3) . 2_665
Fe98 N44 Fe94 82.32(18) . 2_665
C56 N55 Fe94 113.8(4) . .
C56 N55 Fe96 116.6(4) . .
Fe94 N55 Fe96 85.17(17) . .
N55 Fe94 N44 88.86(19) . 2_665
N55 Fe94 N5 83.92(19) . .
N44 Fe94 N5 169.39(19) 2_665 .
N55 Fe94 N3 170.18(19) . 2_665
N44 Fe94 N3 92.10(19) 2_665 2_665
N5 Fe94 N3 93.70(19) . 2_665
N55 Fe94 Fe98 90.28(14) . .
N44 Fe94 Fe98 137.30(15) 2_665 .
N5 Fe94 Fe98 50.79(14) . .
N3 Fe94 Fe98 95.60(14) 2_665 .
N55 Fe94 Fe98 95.12(14) . 2_665
N44 Fe94 Fe98 48.42(14) 2_665 2_665
N5 Fe94 Fe98 139.90(14) . 2_665
N3 Fe94 Fe98 92.82(13) 2_665 2_665
Fe98 Fe94 Fe98 89.21(3) . 2_665
N55 Fe94 Fe96 140.45(14) . 2_665
N44 Fe94 Fe96 95.44(13) 2_665 2_665
N5 Fe94 Fe96 95.07(14) . 2_665
N3 Fe94 Fe96 49.16(13) 2_665 2_665
Fe98 Fe94 Fe96 60.61(3) . 2_665
Fe98 Fe94 Fe96 61.05(3) 2_665 2_665
N55 Fe94 Fe96 48.05(13) . .
N44 Fe94 Fe96 88.01(15) 2_665 .
N5 Fe94 Fe96 92.89(14) . .
N3 Fe94 Fe96 141.74(14) 2_665 .
Fe98 Fe94 Fe96 60.98(3) . .
Fe98 Fe94 Fe96 59.64(3) 2_665 .
Fe96 Fe94 Fe96 92.72(3) 2_665 .
N33 Fe96 N55 89.0(2) . .
N33 Fe96 N3 84.1(2) . .
N55 Fe96 N3 172.38(19) . .
N33 Fe96 N4 176.5(2) . 2_665
N55 Fe96 N4 92.01(19) . 2_665
N3 Fe96 N4 94.71(19) . 2_665
N33 Fe96 Fe98 134.32(14) . 2_665
N55 Fe96 Fe98 93.30(13) . 2_665
N3 Fe96 Fe98 93.82(13) . 2_665
N4 Fe96 Fe98 48.97(13) 2_665 2_665
N33 Fe96 Fe94 88.48(14) . 2_665
N55 Fe96 Fe94 133.78(13) . 2_665
N3 Fe96 Fe94 49.42(13) . 2_665
N4 Fe96 Fe94 93.25(13) 2_665 2_665
Fe98 Fe96 Fe94 58.17(3) 2_665 2_665
N33 Fe96 Fe98 48.08(13) . .
N55 Fe96 Fe98 86.58(14) . .
N3 Fe96 Fe98 91.15(14) . .
N4 Fe96 Fe98 135.32(14) 2_665 .
Fe98 Fe96 Fe98 86.48(3) 2_665 .
Fe94 Fe96 Fe98 58.67(3) 2_665 .
N33 Fe96 Fe94 92.71(14) . .
N55 Fe96 Fe94 46.78(13) . .
N3 Fe96 Fe94 136.56(14) . .
N4 Fe96 Fe94 90.40(14) 2_665 .
Fe98 Fe96 Fe94 58.61(3) 2_665 .
Fe94 Fe96 Fe94 87.28(3) 2_665 .
Fe98 Fe96 Fe94 57.28(3) . .
N44 Fe98 N33 89.5(2) . .
N44 Fe98 N4 83.0(2) . .
N33 Fe98 N4 167.42(19) . .
N44 Fe98 N5 170.06(19) . .
N33 Fe98 N5 92.0(2) . .
N4 Fe98 N5 93.7(2) . .
N44 Fe98 Fe94 139.70(14) . .
N33 Fe98 Fe94 96.00(14) . .
N4 Fe98 Fe94 96.25(14) . .
N5 Fe98 Fe94 49.85(13) . .
N44 Fe98 Fe94 49.26(13) . 2_665
N33 Fe98 Fe94 89.37(14) . 2_665
N4 Fe98 Fe94 93.31(14) . 2_665
N5 Fe98 Fe94 140.55(14) . 2_665
Fe94 Fe98 Fe94 90.79(3) . 2_665
N44 Fe98 Fe96 90.12(14) . 2_665
N33 Fe98 Fe96 140.80(14) . 2_665
N4 Fe98 Fe96 49.70(13) . 2_665
N5 Fe98 Fe96 94.88(14) . 2_665
Fe94 Fe98 Fe96 61.22(3) . 2_665
Fe94 Fe98 Fe96 61.75(3) 2_665 2_665
N44 Fe98 Fe96 95.43(14) . .
N33 Fe98 Fe96 47.56(13) . .
N4 Fe98 Fe96 143.06(13) . .
N5 Fe98 Fe96 92.83(14) . .
Fe94 Fe98 Fe96 61.74(3) . .
Fe94 Fe98 Fe96 60.28(3) 2_665 .
Fe96 Fe98 Fe96 93.52(3) 2_665 .
C3A C2A C5A 112.7(5) . 2_566
C3A C2A C4A 112.3(5) . 2_566
C5A C2A C4A 111.4(5) 2_566 2_566
C3A C2A C1A 106.6(5) . .
C5A C2A C1A 106.0(5) 2_566 .
C4A C2A C1A 107.4(5) 2_566 .
N3A C3A C2A 116.6(5) . .
N4A C4A C2A 115.9(5) . 2_566
N5A C5A C2A 115.7(5) . 2_566
C32A C31A C36A 117.6(5) . .
C32A C31A N3A 127.1(6) . .
C36A C31A N3A 115.2(5) . .
C33A C32A C31A 120.4(6) . .
C34A C33A C32A 120.9(6) . .
C33A C34A C35A 119.4(6) . .
C36A C35A C34A 120.3(6) . .
C35A C36A C31A 121.4(6) . .
C35A C36A N33A 124.0(6) . .
C31A C36A N33A 114.7(5) . .
C46A C41A C42A 118.0(5) . .
C46A C41A N4A 115.6(5) . .
C42A C41A N4A 126.4(5) . .
C43A C42A C41A 120.5(6) . .
C42A C43A C44A 120.5(6) . .
C45A C44A C43A 119.4(6) . .
C44A C45A C46A 120.7(6) . .
C45A C46A C41A 120.9(5) . .
C45A C46A N44A 123.8(5) . .
C41A C46A N44A 115.3(5) . .
C52A C51A C56A 118.7(5) . .
C52A C51A N5A 125.8(5) . .
C56A C51A N5A 115.5(5) . .
C51A C52A C53A 119.4(6) . .
C54A C53A C52A 120.9(6) . .
C53A C54A C55A 120.3(6) . .
C56A C55A C54A 120.1(6) . .
C55A C56A N55A 125.3(5) . .
C55A C56A C51A 120.5(5) . .
N55A C56A C51A 114.1(5) . .
C31A N3A C3A 109.3(4) . .
C31A N3A Fe95 109.9(4) . .
C3A N3A Fe95 125.1(4) . .
C31A N3A Fe93 116.9(3) . .
C3A N3A Fe93 114.6(3) . .
Fe95 N3A Fe93 78.63(16) . .
C41A N4A C4A 109.1(4) . .
C41A N4A Fe97 109.5(3) . .
C4A N4A Fe97 124.8(4) . .
C41A N4A Fe95 116.5(4) . 2_566
C4A N4A Fe95 115.1(3) . 2_566
Fe97 N4A Fe95 79.57(17) . 2_566
C51A N5A C5A 109.5(5) . .
C51A N5A Fe93 109.9(4) . 2_566
C5A N5A Fe93 125.5(4) . 2_566
C51A N5A Fe97 113.9(4) . .
C5A N5A Fe97 114.9(4) . .
Fe93 N5A Fe97 80.65(18) 2_566 .
C36A N33A Fe95 111.9(4) . .
C36A N33A Fe97 121.0(4) . .
Fe95 N33A Fe97 84.48(17) . .
C46A N44A Fe97 111.2(4) . .
C46A N44A Fe93 119.9(4) . .
Fe97 N44A Fe93 83.64(17) . .
C56A N55A Fe93 113.5(4) . 2_566
C56A N55A Fe95 117.8(4) . .
Fe93 N55A Fe95 83.28(18) 2_566 .
N55A Fe93 N44A 88.40(19) 2_566 .
N55A Fe93 N5A 83.10(19) 2_566 2_566
N44A Fe93 N5A 168.18(19) . 2_566
N55A Fe93 N3A 171.04(19) 2_566 .
N44A Fe93 N3A 92.46(18) . .
N5A Fe93 N3A 94.68(19) 2_566 .
N55A Fe93 Fe95 138.56(14) 2_566 .
N44A Fe93 Fe95 96.32(13) . .
N5A Fe93 Fe95 95.48(13) 2_566 .
N3A Fe93 Fe95 50.19(13) . .
N55A Fe93 Fe97 89.90(14) 2_566 2_566
N44A Fe93 Fe97 138.58(14) . 2_566
N5A Fe93 Fe97 49.95(14) 2_566 2_566
N3A Fe93 Fe97 95.32(13) . 2_566
Fe95 Fe93 Fe97 60.05(3) . 2_566
N55A Fe93 Fe95 49.08(14) 2_566 2_566
N44A Fe93 Fe95 87.70(14) . 2_566
N5A Fe93 Fe95 92.87(14) 2_566 2_566
N3A Fe93 Fe95 139.85(14) . 2_566
Fe95 Fe93 Fe95 89.86(4) . 2_566
Fe97 Fe93 Fe95 61.04(3) 2_566 2_566
N55A Fe93 Fe97 94.47(14) 2_566 .
N44A Fe93 Fe97 47.81(14) . .
N5A Fe93 Fe97 140.89(14) 2_566 .
N3A Fe93 Fe97 92.70(14) . .
Fe95 Fe93 Fe97 61.31(3) . .
Fe97 Fe93 Fe97 91.15(4) 2_566 .
Fe95 Fe93 Fe97 58.77(3) 2_566 .
N33A Fe95 N55A 88.73(19) . .
N33A Fe95 N3A 82.87(19) . .
N55A Fe95 N3A 168.17(18) . .
N33A Fe95 N4A 171.22(18) . 2_566
N55A Fe95 N4A 91.95(19) . 2_566
N3A Fe95 N4A 95.09(19) . 2_566
N33A Fe95 Fe93 89.50(14) . .
N55A Fe95 Fe93 137.41(14) . .
N3A Fe95 Fe93 51.18(13) . .
N4A Fe95 Fe93 95.88(13) 2_566 .
N33A Fe95 Fe97 139.03(13) . 2_566
N55A Fe95 Fe97 95.20(13) . 2_566
N3A Fe95 Fe97 96.60(13) . 2_566
N4A Fe95 Fe97 49.61(13) 2_566 2_566
Fe93 Fe95 Fe97 60.76(3) . 2_566
N33A Fe95 Fe93 94.36(14) . 2_566
N55A Fe95 Fe93 47.64(13) . 2_566
N3A Fe95 Fe93 141.11(13) . 2_566
N4A Fe95 Fe93 92.56(13) 2_566 2_566
Fe93 Fe95 Fe93 90.14(4) . 2_566
Fe97 Fe95 Fe93 60.97(3) 2_566 2_566
N33A Fe95 Fe97 48.06(13) . .
N55A Fe95 Fe97 87.49(14) . .
N3A Fe95 Fe97 93.02(14) . .
N4A Fe95 Fe97 140.71(13) 2_566 .
Fe93 Fe95 Fe97 60.85(3) . .
Fe97 Fe95 Fe97 91.29(3) 2_566 .
Fe93 Fe95 Fe97 59.08(3) 2_566 .
N44A Fe97 N33A 89.09(19) . .
N44A Fe97 N4A 83.15(19) . .
N33A Fe97 N4A 169.89(19) . .
N44A Fe97 N5A 173.3(2) . .
N33A Fe97 N5A 92.08(19) . .
N4A Fe97 N5A 94.91(19) . .
N44A Fe97 Fe95 89.32(14) . 2_566
N33A Fe97 Fe95 135.87(14) . 2_566
N4A Fe97 Fe95 50.82(14) . 2_566
N5A Fe97 Fe95 94.38(13) . 2_566
N44A Fe97 Fe93 137.02(14) . 2_566
N33A Fe97 Fe93 94.58(13) . 2_566
N4A Fe97 Fe93 95.52(14) . 2_566
N5A Fe97 Fe93 49.40(14) . 2_566
Fe95 Fe97 Fe93 59.19(3) 2_566 2_566
N44A Fe97 Fe93 48.55(14) . .
N33A Fe97 Fe93 86.81(14) . .
N4A Fe97 Fe93 92.84(14) . .
N5A Fe97 Fe93 138.05(14) . .
Fe95 Fe97 Fe93 60.26(3) 2_566 .
Fe93 Fe97 Fe93 88.85(4) 2_566 .
N44A Fe97 Fe95 94.01(14) . .
N33A Fe97 Fe95 47.46(13) . .
N4A Fe97 Fe95 139.34(14) . .
N5A Fe97 Fe95 91.60(14) . .
Fe95 Fe97 Fe95 88.71(3) 2_566 .
Fe93 Fe97 Fe95 59.88(3) 2_566 .
Fe93 Fe97 Fe95 57.84(3) . .
C61C B1 C61D 103.0(5) . .
C61C B1 C61B 112.5(5) . .
C61D B1 C61B 113.5(5) . .
C61C B1 C61A 115.1(5) . .
C61D B1 C61A 111.8(5) . .
C61B B1 C61A 101.5(4) . .
C62A C61A C66A 120.0 . .
C62A C61A B1 117.8(3) . .
C66A C61A B1 120.9(3) . .
C63A C62A C61A 120.0 . .
C62A C63A C64A 120.0 . .
C62A C63A C6 130.9(10) . .
C64A C63A C6 107.1(11) . .
C62A C63A C67A 115.1(7) . .
C64A C63A C67A 124.5(7) . .
C6 C63A C67A 26.3(9) . .
C63A C64A C65A 120.0 . .
C66A C65A C64A 120.0 . .
C66A C65A C68A 118.9(4) . .
C64A C65A C68A 121.0(4) . .
C65A C66A C61A 120.0 . .
C66B C61B C62B 115.9(5) . .
C66B C61B B1 120.6(5) . .
C62B C61B B1 123.0(5) . .
C62C C61C C66C 115.6(5) . .
C62C C61C B1 121.5(5) . .
C66C C61C B1 122.5(5) . .
C66D C61D C62D 115.6(6) . .
C66D C61D B1 121.2(6) . .
C62D C61D B1 122.9(5) . .
C61B C62B C63B 121.4(6) . .
C61C C62C C63C 123.0(6) . .
C63D C62D C61D 122.0(6) . .
C64B C63B C62B 121.4(5) . .
C64B C63B C67B 118.9(5) . .
C62B C63B C67B 119.7(5) . .
C64C C63C C62C 120.7(6) . .
C64C C63C C67C 118.6(6) . .
C62C C63C C67C 120.8(6) . .
C64D C63D C62D 120.8(7) . .
C64D C63D C67D 120.2(6) . .
C62D C63D C67D 118.9(6) . .
C65B C64B C63B 117.3(5) . .
C63C C64C C65C 118.1(5) . .
C63D C64D C65D 118.9(6) . .
C64B C65B C66B 121.6(6) . .
C64B C65B C68B 119.8(5) . .
C66B C65B C68B 118.6(5) . .
C66C C65C C64C 120.5(6) . .
C66C C65C C68C 120.9(6) . .
C64C C65C C68C 118.7(5) . .
C64D C65D C66D 120.2(6) . .
C64D C65D C68D 121.7(7) . .
C66D C65D C68D 118.1(7) . .
C65B C66B C61B 122.4(5) . .
C65C C66C C61C 122.2(6) . .
C65D C66D C61D 122.5(6) . .
F5B C67A F6B 108.6(10) . .
F5B C67A F4B 101.5(10) . .
F6B C67A F4B 96.6(11) . .
F5B C67A C63A 116.5(11) . .
F6B C67A C63A 117.0(10) . .
F4B C67A C63A 114.0(10) . .
F4A C67B F5A 106.1(5) . .
F4A C67B F6A 106.0(5) . .
F5A C67B F6A 103.7(5) . .
F4A C67B C63B 114.7(5) . .
F5A C67B C63B 113.2(5) . .
F6A C67B C63B 112.2(5) . .
F2C C67C F1C 122.7(14) . .
F2C C67C F3C 103.3(9) . .
F1C C67C F3C 89.6(14) . .
F2C C67C C63C 119.3(10) . .
F1C C67C C63C 110.3(8) . .
F3C C67C C63C 104.6(9) . .
F6D C67D F4D 105.5(6) . .
F6D C67D F5D 103.4(6) . .
F4D C67D F5D 101.9(7) . .
F6D C67D C63D 116.7(7) . .
F4D C67D C63D 114.3(6) . .
F5D C67D C63D 113.4(6) . .
F1A C68B F3A 108.2(6) . .
F1A C68B F2A 104.3(6) . .
F3A C68B F2A 103.1(6) . .
F1A C68B C65B 112.9(6) . .
F3A C68B C65B 114.4(6) . .
F2A C68B C65B 113.1(5) . .
F4C C68C F6C 106.0(6) . .
F4C C68C F5C 105.1(5) . .
F6C C68C F5C 104.4(5) . .
F4C C68C C65C 113.2(6) . .
F6C C68C C65C 114.3(5) . .
F5C C68C C65C 113.0(5) . .
F2D C68D F1D 107.4(9) . .
F2D C68D F3D 108.5(13) . .
F1D C68D F3D 103.0(11) . .
F2D C68D C65D 114.3(9) . .
F1D C68D C65D 110.5(7) . .
F3D C68D C65D 112.5(13) . .
F2B C68A F3B 120.2(11) . .
F2B C68A C65A 112.4(7) . .
F3B C68A C65A 119.3(8) . .
F2B C68A F1B 104.0(7) . .
F3B C68A F1B 89.1(7) . .
C65A C68A F1B 106.0(7) . .
O10S C10S C11S 108.0(7) . .
C10S C11S C12S 99.1(7) . .
C13S C12S C11S 105.8(8) . .
O10S C13S C12S 102.1(8) . .
C10S O10S C13S 111.5(7) . .
O1S C1S C2S 105.3(16) . .
C3S C2S C1S 109.7(15) . .
C2S C3S C4S 107.0(14) . .
O1S C4S C3S 93.8(11) . .
C4S O1S C1S 107.1(12) . .
C2T C3T C4T 104(2) . .
C3T C2T C1T 117(2) . .
F1 C6 F2 111.6(16) . .
F1 C6 F3 117(2) . .
F2 C6 F3 100.3(16) . .
F1 C6 C63A 108.3(15) . .
F2 C6 C63A 119.9(18) . .
F3 C6 C63A 99.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.568(9) .
C2 C5 1.454(9) 2_665
C2 C3 1.463(9) .
C2 C4 1.534(9) 2_665
C3 N3 1.466(8) .
C4 N4 1.514(8) .
C4 C2 1.535(9) 2_665
C5 C2 1.454(9) 2_665
C5 N5 1.456(8) .
C31 C32 1.361(9) .
C31 N3 1.466(8) .
C31 C36 1.482(10) .
C32 C33 1.393(9) .
C33 C34 1.323(10) .
C34 C35 1.406(9) .
C35 C36 1.355(9) .
C36 N33 1.422(8) .
C41 C42 1.393(8) .
C41 C46 1.401(8) .
C41 N4 1.434(7) .
C42 C43 1.389(8) .
C43 C44 1.377(9) .
C44 C45 1.391(8) .
C45 C46 1.384(8) .
C46 N44 1.411(7) .
C51 C56 1.391(9) .
C51 C52 1.403(9) .
C51 N5 1.495(8) .
C52 C53 1.424(10) .
C53 C54 1.318(10) .
C54 C55 1.391(9) .
C55 C56 1.361(8) .
C56 N55 1.417(7) .
N3 Fe96 2.012(5) .
N3 Fe94 2.019(5) 2_665
N4 Fe98 1.995(5) .
N4 Fe96 2.016(5) 2_665
N5 Fe94 1.982(5) .
N5 Fe98 2.009(5) .
N33 Fe96 1.965(5) .
N33 Fe98 1.981(5) .
N44 Fe98 1.952(5) .
N44 Fe94 1.977(4) 2_665
N55 Fe94 1.951(4) .
N55 Fe96 1.991(5) .
Fe94 N44 1.977(4) 2_665
Fe94 N3 2.019(5) 2_665
Fe94 Fe98 2.5487(11) .
Fe94 Fe98 2.5857(11) 2_665
Fe94 Fe96 2.6291(11) 2_665
Fe94 Fe96 2.6681(12) .
Fe96 N4 2.017(5) 2_665
Fe96 Fe98 2.6136(11) 2_665
Fe96 Fe94 2.6291(11) 2_665
Fe96 Fe98 2.6491(11) .
Fe98 Fe94 2.5858(11) 2_665
Fe98 Fe96 2.6136(11) 2_665
C1A C2A 1.542(8) .
C2A C3A 1.498(8) .
C2A C5A 1.513(8) 2_566
C2A C4A 1.530(8) 2_566
C3A N3A 1.486(7) .
C4A N4A 1.483(7) .
C4A C2A 1.530(8) 2_566
C5A N5A 1.480(7) .
C5A C2A 1.513(8) 2_566
C31A C32A 1.396(8) .
C31A C36A 1.412(8) .
C31A N3A 1.437(7) .
C32A C33A 1.394(8) .
C33A C34A 1.379(9) .
C34A C35A 1.387(9) .
C35A C36A 1.375(8) .
C36A N33A 1.422(7) .
C41A C46A 1.397(8) .
C41A C42A 1.409(8) .
C41A N4A 1.435(7) .
C42A C43A 1.382(8) .
C43A C44A 1.394(9) .
C44A C45A 1.375(8) .
C45A C46A 1.385(8) .
C46A N44A 1.424(7) .
C51A C52A 1.403(8) .
C51A C56A 1.415(8) .
C51A N5A 1.444(7) .
C52A C53A 1.406(8) .
C53A C54A 1.371(9) .
C54A C55A 1.388(8) .
C55A C56A 1.384(8) .
C56A N55A 1.408(7) .
N3A Fe95 1.999(5) .
N3A Fe93 2.027(4) .
N4A Fe97 1.993(4) .
N4A Fe95 2.028(5) 2_566
N5A Fe93 1.994(5) 2_566
N5A Fe97 2.011(5) .
N33A Fe95 1.957(5) .
N33A Fe97 1.975(4) .
N44A Fe97 1.962(5) .
N44A Fe93 1.985(5) .
N55A Fe93 1.944(4) 2_566
N55A Fe95 1.988(5) .
Fe93 N55A 1.944(4) 2_566
Fe93 N5A 1.994(5) 2_566
Fe93 Fe95 2.5508(11) .
Fe93 Fe97 2.5916(11) 2_566
Fe93 Fe95 2.6131(11) 2_566
Fe93 Fe97 2.6315(12) .
Fe95 N4A 2.028(5) 2_566
Fe95 Fe97 2.5734(11) 2_566
Fe95 Fe93 2.6132(11) 2_566
Fe95 Fe97 2.6433(12) .
Fe97 Fe95 2.5733(11) 2_566
Fe97 Fe93 2.5917(11) 2_566
B1 C61C 1.623(8) .
B1 C61D 1.639(9) .
B1 C61B 1.642(9) .
B1 C61A 1.683(7) .
C61A C62A 1.3900 .
C61A C66A 1.3900 .
C62A C63A 1.3900 .
C63A C64A 1.3900 .
C63A C6 1.489(14) .
C63A C67A 1.513(12) .
C64A C65A 1.3900 .
C65A C66A 1.3900 .
C65A C68A 1.462(9) .
C61B C66B 1.400(8) .
C61B C62B 1.402(8) .
C61C C62C 1.383(8) .
C61C C66C 1.415(8) .
C61D C66D 1.399(8) .
C61D C62D 1.407(9) .
C62B C63B 1.404(8) .
C62C C63C 1.391(8) .
C62D C63D 1.392(9) .
C63B C64B 1.390(8) .
C63B C67B 1.482(8) .
C63C C64C 1.383(9) .
C63C C67C 1.496(10) .
C63D C64D 1.379(9) .
C63D C67D 1.515(10) .
C64B C65B 1.382(8) .
C64C C65C 1.399(9) .
C64D C65D 1.381(10) .
C65B C66B 1.385(8) .
C65B C68B 1.482(9) .
C65C C66C 1.386(8) .
C65C C68C 1.477(9) .
C65D C66D 1.398(9) .
C65D C68D 1.492(10) .
C67A F5B 1.305(16) .
C67A F6B 1.344(16) .
C67A F4B 1.361(16) .
C67B F4A 1.322(7) .
C67B F5A 1.343(7) .
C67B F6A 1.356(7) .
C67C F2C 1.28(2) .
C67C F1C 1.356(17) .
C67C F3C 1.43(2) .
C67D F6D 1.307(9) .
C67D F4D 1.363(9) .
C67D F5D 1.379(10) .
C68B F1A 1.317(8) .
C68B F3A 1.318(7) .
C68B F2A 1.345(7) .
C68C F4C 1.321(8) .
C68C F6C 1.330(8) .
C68C F5C 1.343(7) .
C68D F2D 1.291(15) .
C68D F1D 1.344(11) .
C68D F3D 1.361(19) .
C68A F2B 1.234(11) .
C68A F3B 1.390(16) .
C68A F1B 1.466(11) .
C10S O10S 1.378(10) .
C10S C11S 1.493(11) .
C11S C12S 1.536(13) .
C12S C13S 1.516(12) .
C13S O10S 1.475(11) .
C1S O1S 1.46(2) .
C1S C2S 1.49(3) .
C2S C3S 1.23(2) .
C3S C4S 1.69(2) .
C4S O1S 1.461(16) .
C4T C3T 1.86(3) .
C3T C2T 1.08(3) .
C2T C1T 1.41(4) .
C6 F1 1.26(2) .
C6 F2 1.27(2) .
C6 F3 1.44(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 C2 C3 N3 69.3(7) 2_665 .
C4 C2 C3 N3 -57.3(8) 2_665 .
C1 C2 C3 N3 -170.9(5) . .
N3 C31 C32 C33 179.7(6) . .
C36 C31 C32 C33 1.3(10) . .
C31 C32 C33 C34 -1.5(11) . .
C32 C33 C34 C35 1.2(11) . .
C33 C34 C35 C36 -0.8(10) . .
C34 C35 C36 N33 178.1(6) . .
C34 C35 C36 C31 0.7(10) . .
C32 C31 C36 C35 -1.0(9) . .
N3 C31 C36 C35 -179.6(6) . .
C32 C31 C36 N33 -178.6(6) . .
N3 C31 C36 N33 2.7(8) . .
C46 C41 C42 C43 -0.4(8) . .
N4 C41 C42 C43 179.4(5) . .
C41 C42 C43 C44 0.9(9) . .
C42 C43 C44 C45 -0.7(9) . .
C43 C44 C45 C46 0.0(8) . .
C44 C45 C46 C41 0.4(8) . .
C44 C45 C46 N44 -177.5(5) . .
C42 C41 C46 C45 -0.2(8) . .
N4 C41 C46 C45 179.9(5) . .
C42 C41 C46 N44 177.9(5) . .
N4 C41 C46 N44 -1.9(7) . .
C56 C51 C52 C53 -1.4(10) . .
N5 C51 C52 C53 -178.5(6) . .
C51 C52 C53 C54 -6.9(12) . .
C52 C53 C54 C55 9.6(13) . .
C53 C54 C55 C56 -4.1(13) . .
C54 C55 C56 C51 -4.4(11) . .
C54 C55 C56 N55 179.3(7) . .
C52 C51 C56 C55 6.8(10) . .
N5 C51 C56 C55 -175.8(6) . .
C52 C51 C56 N55 -176.4(6) . .
N5 C51 C56 N55 0.9(8) . .
C2 C3 N3 C31 169.7(5) . .
C2 C3 N3 Fe96 39.4(7) . .
C2 C3 N3 Fe94 -57.1(6) . 2_665
C32 C31 N3 C3 24.3(9) . .
C36 C31 N3 C3 -157.2(5) . .
C32 C31 N3 Fe96 162.2(6) . .
C36 C31 N3 Fe96 -19.4(6) . .
C32 C31 N3 Fe94 -107.9(7) . 2_665
C36 C31 N3 Fe94 70.5(6) . 2_665
C42 C41 N4 C4 -23.8(7) . .
C46 C41 N4 C4 156.0(5) . .
C42 C41 N4 Fe98 -162.3(5) . .
C46 C41 N4 Fe98 17.6(5) . .
C42 C41 N4 Fe96 107.7(6) . 2_665
C46 C41 N4 Fe96 -72.5(5) . 2_665
C2 C4 N4 C41 -165.8(5) 2_665 .
C2 C4 N4 Fe98 -34.8(7) 2_665 .
C2 C4 N4 Fe96 60.5(6) 2_665 2_665
C2 C5 N5 C51 -167.9(5) 2_665 .
C2 C5 N5 Fe94 -36.4(8) 2_665 .
C2 C5 N5 Fe98 60.3(7) 2_665 .
C56 C51 N5 C5 152.4(6) . .
C52 C51 N5 C5 -30.4(8) . .
C56 C51 N5 Fe94 12.5(7) . .
C52 C51 N5 Fe94 -170.3(6) . .
C56 C51 N5 Fe98 -73.4(6) . .
C52 C51 N5 Fe98 103.7(6) . .
C35 C36 N33 Fe96 -161.5(5) . .
C31 C36 N33 Fe96 16.0(6) . .
C35 C36 N33 Fe98 102.8(7) . .
C31 C36 N33 Fe98 -79.6(6) . .
C45 C46 N44 Fe98 162.8(4) . .
C41 C46 N44 Fe98 -15.3(6) . .
C45 C46 N44 Fe94 -103.0(5) . 2_665
C41 C46 N44 Fe94 78.9(5) . 2_665
C55 C56 N55 Fe94 161.9(6) . .
C51 C56 N55 Fe94 -14.7(6) . .
C55 C56 N55 Fe96 -101.4(7) . .
C51 C56 N55 Fe96 82.1(6) . .
C56 N55 Fe94 N44 -154.6(4) . 2_665
Fe96 N55 Fe94 N44 88.35(19) . 2_665
C56 N55 Fe94 N5 17.6(4) . .
Fe96 N55 Fe94 N5 -99.44(19) . .
C56 N55 Fe94 N3 -58.9(13) . 2_665
Fe96 N55 Fe94 N3 -175.9(10) . 2_665
C56 N55 Fe94 Fe98 68.1(4) . .
Fe96 N55 Fe94 Fe98 -48.95(12) . .
C56 N55 Fe94 Fe98 157.3(4) . 2_665
Fe96 N55 Fe94 Fe98 40.28(13) . 2_665
C56 N55 Fe94 Fe96 108.2(4) . 2_665
Fe96 N55 Fe94 Fe96 -8.8(3) . 2_665
C56 N55 Fe94 Fe96 117.0(4) . .
C5 N5 Fe94 N55 -148.0(5) . .
C51 N5 Fe94 N55 -15.8(4) . .
Fe98 N5 Fe94 N55 95.35(18) . .
C5 N5 Fe94 N44 -100.6(12) . 2_665
C51 N5 Fe94 N44 31.6(13) . 2_665
Fe98 N5 Fe94 N44 142.7(10) . 2_665
C5 N5 Fe94 N3 22.5(5) . 2_665
C51 N5 Fe94 N3 154.7(4) . 2_665
Fe98 N5 Fe94 N3 -94.21(18) . 2_665
C5 N5 Fe94 Fe98 116.7(5) . .
C51 N5 Fe94 Fe98 -111.1(4) . .
C5 N5 Fe94 Fe98 121.3(4) . 2_665
C51 N5 Fe94 Fe98 -106.5(4) . 2_665
Fe98 N5 Fe94 Fe98 4.6(3) . 2_665
C5 N5 Fe94 Fe96 71.8(5) . 2_665
C51 N5 Fe94 Fe96 -156.0(4) . 2_665
Fe98 N5 Fe94 Fe96 -44.91(13) . 2_665
C5 N5 Fe94 Fe96 164.8(5) . .
C51 N5 Fe94 Fe96 -63.0(4) . .
Fe98 N5 Fe94 Fe96 48.09(12) . .
C36 N33 Fe96 N55 155.2(4) . .
Fe98 N33 Fe96 N55 -86.32(18) . .
C36 N33 Fe96 N3 -21.6(4) . .
Fe98 N33 Fe96 N3 96.87(19) . .
C36 N33 Fe96 N4 49(3) . 2_665
Fe98 N33 Fe96 N4 167(3) . 2_665
C36 N33 Fe96 Fe98 -111.2(4) . 2_665
Fe98 N33 Fe96 Fe98 7.3(3) . 2_665
C36 N33 Fe96 Fe94 -70.9(4) . 2_665
Fe98 N33 Fe96 Fe94 47.53(13) . 2_665
C36 N33 Fe96 Fe98 -118.5(4) . .
C36 N33 Fe96 Fe94 -158.1(4) . .
Fe98 N33 Fe96 Fe94 -39.67(14) . .
C56 N55 Fe96 N33 -19.6(4) . .
Fe94 N55 Fe96 N33 94.69(18) . .
C56 N55 Fe96 N3 5.1(17) . .
Fe94 N55 Fe96 N3 119.4(14) . .
C56 N55 Fe96 N4 157.1(4) . 2_665
Fe94 N55 Fe96 N4 -88.66(18) . 2_665
C56 N55 Fe96 Fe98 -153.9(4) . 2_665
Fe94 N55 Fe96 Fe98 -39.65(13) . 2_665
C56 N55 Fe96 Fe94 -106.5(4) . 2_665
Fe94 N55 Fe96 Fe94 7.8(3) . 2_665
C56 N55 Fe96 Fe98 -67.6(4) . .
Fe94 N55 Fe96 Fe98 46.62(12) . .
C56 N55 Fe96 Fe94 -114.3(4) . .
C3 N3 Fe96 N33 152.7(5) . .
C31 N3 Fe96 N33 22.4(4) . .
Fe94 N3 Fe96 N33 -93.05(18) 2_665 .
C3 N3 Fe96 N55 127.8(14) . .
C31 N3 Fe96 N55 -2.4(17) . .
Fe94 N3 Fe96 N55 -117.9(14) 2_665 .
C3 N3 Fe96 N4 -24.0(5) . 2_665
C31 N3 Fe96 N4 -154.3(4) . 2_665
Fe94 N3 Fe96 N4 90.25(18) 2_665 2_665
C3 N3 Fe96 Fe98 -73.1(4) . 2_665
C31 N3 Fe96 Fe98 156.6(4) . 2_665
Fe94 N3 Fe96 Fe98 41.14(12) 2_665 2_665
C3 N3 Fe96 Fe94 -114.3(5) . 2_665
C31 N3 Fe96 Fe94 115.5(4) . 2_665
C3 N3 Fe96 Fe98 -159.7(4) . .
C31 N3 Fe96 Fe98 70.1(4) . .
Fe94 N3 Fe96 Fe98 -45.41(12) 2_665 .
C3 N3 Fe96 Fe94 -119.6(4) . .
C31 N3 Fe96 Fe94 110.1(4) . .
Fe94 N3 Fe96 Fe94 -5.3(3) 2_665 .
N55 Fe94 Fe96 N33 -86.0(2) . .
N44 Fe94 Fe96 N33 -176.30(19) 2_665 .
N5 Fe94 Fe96 N33 -6.9(2) . .
N3 Fe94 Fe96 N33 92.8(3) 2_665 .
Fe98 Fe94 Fe96 N33 34.38(14) . .
Fe98 Fe94 Fe96 N33 142.23(14) 2_665 .
Fe96 Fe94 Fe96 N33 88.34(14) 2_665 .
N44 Fe94 Fe96 N55 -90.3(2) 2_665 .
N5 Fe94 Fe96 N55 79.2(2) . .
N3 Fe94 Fe96 N55 178.9(3) 2_665 .
Fe98 Fe94 Fe96 N55 120.41(18) . .
Fe98 Fe94 Fe96 N55 -131.73(18) 2_665 .
Fe96 Fe94 Fe96 N55 174.38(18) 2_665 .
N55 Fe94 Fe96 N3 -170.3(3) . .
N44 Fe94 Fe96 N3 99.4(2) 2_665 .
N5 Fe94 Fe96 N3 -91.2(2) . .
N3 Fe94 Fe96 N3 8.5(4) 2_665 .
Fe98 Fe94 Fe96 N3 -49.9(2) . .
Fe98 Fe94 Fe96 N3 57.9(2) 2_665 .
Fe96 Fe94 Fe96 N3 4.1(2) 2_665 .
N55 Fe94 Fe96 N4 92.4(2) . 2_665
N44 Fe94 Fe96 N4 2.12(19) 2_665 2_665
N5 Fe94 Fe96 N4 171.55(19) . 2_665
N3 Fe94 Fe96 N4 -88.8(3) 2_665 2_665
Fe98 Fe94 Fe96 N4 -147.20(14) . 2_665
Fe98 Fe94 Fe96 N4 -39.35(13) 2_665 2_665
Fe96 Fe94 Fe96 N4 -93.24(13) 2_665 2_665
N55 Fe94 Fe96 Fe98 131.73(18) . 2_665
N44 Fe94 Fe96 Fe98 41.48(13) 2_665 2_665
N5 Fe94 Fe96 Fe98 -149.10(15) . 2_665
N3 Fe94 Fe96 Fe98 -49.4(2) 2_665 2_665
Fe98 Fe94 Fe96 Fe98 -107.85(3) . 2_665
Fe96 Fe94 Fe96 Fe98 -53.88(3) 2_665 2_665
N55 Fe94 Fe96 Fe94 -174.38(18) . 2_665
N44 Fe94 Fe96 Fe94 95.36(13) 2_665 2_665
N5 Fe94 Fe96 Fe94 -95.22(14) . 2_665
N3 Fe94 Fe96 Fe94 4.5(2) 2_665 2_665
Fe98 Fe94 Fe96 Fe94 -53.97(3) . 2_665
Fe98 Fe94 Fe96 Fe94 53.88(3) 2_665 2_665
Fe96 Fe94 Fe96 Fe94 0.0 2_665 2_665
N55 Fe94 Fe96 Fe98 -120.41(18) . .
N44 Fe94 Fe96 Fe98 149.33(13) 2_665 .
N5 Fe94 Fe96 Fe98 -41.25(14) . .
N3 Fe94 Fe96 Fe98 58.4(2) 2_665 .
Fe98 Fe94 Fe96 Fe98 107.85(3) 2_665 .
Fe96 Fe94 Fe96 Fe98 53.97(3) 2_665 .
C46 N44 Fe98 N33 -150.1(4) . .
Fe94 N44 Fe98 N33 89.60(18) 2_665 .
C46 N44 Fe98 N4 19.8(3) . .
Fe94 N44 Fe98 N4 -100.52(18) 2_665 .
C46 N44 Fe98 N5 -51.2(13) . .
Fe94 N44 Fe98 N5 -171.5(11) 2_665 .
C46 N44 Fe98 Fe94 111.2(3) . .
Fe94 N44 Fe98 Fe94 -9.1(3) 2_665 .
C46 N44 Fe98 Fe94 120.3(4) . 2_665
C46 N44 Fe98 Fe96 69.1(3) . 2_665
Fe94 N44 Fe98 Fe96 -51.21(12) 2_665 2_665
C46 N44 Fe98 Fe96 162.7(3) . .
Fe94 N44 Fe98 Fe96 42.34(13) 2_665 .
C36 N33 Fe98 N44 14.2(4) . .
Fe96 N33 Fe98 N44 -97.83(18) . .
C36 N33 Fe98 N4 -39.0(11) . .
Fe96 N33 Fe98 N4 -151.1(8) . .
C36 N33 Fe98 N5 -156.0(4) . .
Fe96 N33 Fe98 N5 91.99(19) . .
C36 N33 Fe98 Fe94 154.2(4) . .
Fe96 N33 Fe98 Fe94 42.16(14) . .
C36 N33 Fe98 Fe94 63.5(4) . 2_665
Fe96 N33 Fe98 Fe94 -48.57(13) . 2_665
C36 N33 Fe98 Fe96 103.8(4) . 2_665
Fe96 N33 Fe98 Fe96 -8.3(3) . 2_665
C36 N33 Fe98 Fe96 112.0(5) . .
C41 N4 Fe98 N44 -20.2(3) . .
C4 N4 Fe98 N44 -151.3(5) . .
Fe96 N4 Fe98 N44 96.13(18) 2_665 .
C41 N4 Fe98 N33 33.6(11) . .
C4 N4 Fe98 N33 -97.5(10) . .
Fe96 N4 Fe98 N33 149.9(8) 2_665 .
C41 N4 Fe98 N5 150.4(3) . .
C4 N4 Fe98 N5 19.3(5) . .
Fe96 N4 Fe98 N5 -93.28(18) 2_665 .
C41 N4 Fe98 Fe94 -159.6(3) . .
C4 N4 Fe98 Fe94 69.2(4) . .
Fe96 N4 Fe98 Fe94 -43.29(13) 2_665 .
C41 N4 Fe98 Fe94 -68.4(3) . 2_665
C4 N4 Fe98 Fe94 160.4(4) . 2_665
Fe96 N4 Fe98 Fe94 47.87(13) 2_665 2_665
C41 N4 Fe98 Fe96 -116.3(4) . 2_665
C4 N4 Fe98 Fe96 112.5(5) . 2_665
C41 N4 Fe98 Fe96 -109.9(3) . .
C4 N4 Fe98 Fe96 118.9(4) . .
Fe96 N4 Fe98 Fe96 6.4(3) 2_665 .
C5 N5 Fe98 N44 40.9(14) . .
C51 N5 Fe98 N44 -89.4(12) . .
Fe94 N5 Fe98 N44 165.2(11) . .
C5 N5 Fe98 N33 139.6(4) . .
C51 N5 Fe98 N33 9.3(4) . .
Fe94 N5 Fe98 N33 -96.14(18) . .
C5 N5 Fe98 N4 -29.2(4) . .
C51 N5 Fe98 N4 -159.5(4) . .
Fe94 N5 Fe98 N4 95.07(18) . .
C5 N5 Fe98 Fe94 -124.3(5) . .
C51 N5 Fe98 Fe94 105.5(4) . .
C5 N5 Fe98 Fe94 -129.0(4) . 2_665
C51 N5 Fe98 Fe94 100.8(4) . 2_665
Fe94 N5 Fe98 Fe94 -4.7(3) . 2_665
C5 N5 Fe98 Fe96 -79.0(4) . 2_665
C51 N5 Fe98 Fe96 150.7(4) . 2_665
Fe94 N5 Fe98 Fe96 45.23(13) . 2_665
C5 N5 Fe98 Fe96 -172.8(4) . .
C51 N5 Fe98 Fe96 56.9(4) . .
Fe94 N5 Fe98 Fe96 -48.54(12) . .
N55 Fe94 Fe98 N44 102.0(3) . .
N44 Fe94 Fe98 N44 13.4(4) 2_665 .
N5 Fe94 Fe98 N44 -176.1(3) . .
N3 Fe94 Fe98 N44 -85.9(3) 2_665 .
Fe98 Fe94 Fe98 N44 6.9(2) 2_665 .
Fe96 Fe94 Fe98 N44 -49.9(2) 2_665 .
Fe96 Fe94 Fe98 N44 62.1(2) . .
N55 Fe94 Fe98 N33 5.67(19) . .
N44 Fe94 Fe98 N33 -83.0(2) 2_665 .
N5 Fe94 Fe98 N33 87.6(2) . .
N3 Fe94 Fe98 N33 177.79(19) 2_665 .
Fe98 Fe94 Fe98 N33 -89.45(14) 2_665 .
Fe96 Fe94 Fe98 N33 -146.24(14) 2_665 .
Fe96 Fe94 Fe98 N33 -34.23(14) . .
N55 Fe94 Fe98 N4 -171.46(19) . .
N44 Fe94 Fe98 N4 99.9(2) 2_665 .
N5 Fe94 Fe98 N4 -89.6(2) . .
N3 Fe94 Fe98 N4 0.67(19) 2_665 .
Fe98 Fe94 Fe98 N4 93.42(14) 2_665 .
Fe96 Fe94 Fe98 N4 36.63(14) 2_665 .
Fe96 Fe94 Fe98 N4 148.65(14) . .
N55 Fe94 Fe98 N5 -81.9(2) . .
N44 Fe94 Fe98 N5 -170.5(3) 2_665 .
N3 Fe94 Fe98 N5 90.2(2) 2_665 .
Fe98 Fe94 Fe98 N5 -177.03(18) 2_665 .
Fe96 Fe94 Fe98 N5 126.19(18) 2_665 .
Fe96 Fe94 Fe98 N5 -121.80(18) . .
N55 Fe94 Fe98 Fe94 95.12(14) . 2_665
N44 Fe94 Fe98 Fe94 6.5(2) 2_665 2_665
N5 Fe94 Fe98 Fe94 177.03(18) . 2_665
N3 Fe94 Fe98 Fe94 -92.76(14) 2_665 2_665
Fe98 Fe94 Fe98 Fe94 0.0 2_665 2_665
Fe96 Fe94 Fe98 Fe94 -56.79(3) 2_665 2_665
Fe96 Fe94 Fe98 Fe94 55.23(3) . 2_665
N55 Fe94 Fe98 Fe96 151.90(14) . 2_665
N44 Fe94 Fe98 Fe96 63.3(2) 2_665 2_665
N5 Fe94 Fe98 Fe96 -126.19(18) . 2_665
N3 Fe94 Fe98 Fe96 -35.97(13) 2_665 2_665
Fe98 Fe94 Fe98 Fe96 56.79(3) 2_665 2_665
Fe96 Fe94 Fe98 Fe96 112.01(3) . 2_665
N55 Fe94 Fe98 Fe96 39.89(13) . .
N44 Fe94 Fe98 Fe96 -48.7(2) 2_665 .
N5 Fe94 Fe98 Fe96 121.80(18) . .
N3 Fe94 Fe98 Fe96 -147.98(14) 2_665 .
Fe98 Fe94 Fe98 Fe96 -55.22(3) 2_665 .
Fe96 Fe94 Fe98 Fe96 -112.01(3) 2_665 .
N33 Fe96 Fe98 N44 84.3(2) . .
N55 Fe96 Fe98 N44 176.03(19) . .
N3 Fe96 Fe98 N44 3.30(19) . .
N4 Fe96 Fe98 N44 -94.6(2) 2_665 .
Fe98 Fe96 Fe98 N44 -90.45(14) 2_665 .
Fe94 Fe96 Fe98 N44 -35.98(14) 2_665 .
Fe94 Fe96 Fe98 N44 -144.95(14) . .
N55 Fe96 Fe98 N33 91.7(2) . .
N3 Fe96 Fe98 N33 -81.0(2) . .
N4 Fe96 Fe98 N33 -178.9(3) 2_665 .
Fe98 Fe96 Fe98 N33 -174.8(2) 2_665 .
Fe94 Fe96 Fe98 N33 -120.3(2) 2_665 .
Fe94 Fe96 Fe98 N33 130.7(2) . .
N33 Fe96 Fe98 N4 169.9(3) . .
N55 Fe96 Fe98 N4 -98.4(3) . .
N3 Fe96 Fe98 N4 88.9(3) . .
N4 Fe96 Fe98 N4 -9.0(4) 2_665 .
Fe98 Fe96 Fe98 N4 -4.9(2) 2_665 .
Fe94 Fe96 Fe98 N4 49.6(2) 2_665 .
Fe94 Fe96 Fe98 N4 -59.4(2) . .
N33 Fe96 Fe98 N5 -90.1(2) . .
N55 Fe96 Fe98 N5 1.55(19) . .
N3 Fe96 Fe98 N5 -171.18(19) . .
N4 Fe96 Fe98 N5 90.9(2) 2_665 .
Fe98 Fe96 Fe98 N5 95.07(14) 2_665 .
Fe94 Fe96 Fe98 N5 149.54(14) 2_665 .
Fe94 Fe96 Fe98 N5 40.57(14) . .
N33 Fe96 Fe98 Fe94 -130.7(2) . .
N55 Fe96 Fe98 Fe94 -39.02(13) . .
N3 Fe96 Fe98 Fe94 148.25(14) . .
N4 Fe96 Fe98 Fe94 50.4(2) 2_665 .
Fe98 Fe96 Fe98 Fe94 54.50(3) 2_665 .
Fe94 Fe96 Fe98 Fe94 108.97(3) 2_665 .
N33 Fe96 Fe98 Fe94 120.3(2) . 2_665
N55 Fe96 Fe98 Fe94 -147.99(13) . 2_665
N3 Fe96 Fe98 Fe94 39.29(13) . 2_665
N4 Fe96 Fe98 Fe94 -58.6(2) 2_665 2_665
Fe98 Fe96 Fe98 Fe94 -54.47(3) 2_665 2_665
Fe94 Fe96 Fe98 Fe94 -108.97(3) . 2_665
N33 Fe96 Fe98 Fe96 174.8(2) . 2_665
N55 Fe96 Fe98 Fe96 -93.52(13) . 2_665
N3 Fe96 Fe98 Fe96 93.75(13) . 2_665
N4 Fe96 Fe98 Fe96 -4.1(2) 2_665 2_665
Fe98 Fe96 Fe98 Fe96 0.0 2_665 2_665
Fe94 Fe96 Fe98 Fe96 54.47(3) 2_665 2_665
Fe94 Fe96 Fe98 Fe96 -54.50(3) . 2_665
C5A C2A C3A N3A 71.8(7) 2_566 .
C4A C2A C3A N3A -54.9(7) 2_566 .
C1A C2A C3A N3A -172.3(5) . .
C36A C31A C32A C33A 0.4(8) . .
N3A C31A C32A C33A -176.6(5) . .
C31A C32A C33A C34A -0.3(9) . .
C32A C33A C34A C35A -1.3(9) . .
C33A C34A C35A C36A 2.9(9) . .
C34A C35A C36A C31A -2.8(9) . .
C34A C35A C36A N33A 176.9(5) . .
C32A C31A C36A C35A 1.1(9) . .
N3A C31A C36A C35A 178.5(5) . .
C32A C31A C36A N33A -178.6(5) . .
N3A C31A C36A N33A -1.2(7) . .
C46A C41A C42A C43A -0.1(8) . .
N4A C41A C42A C43A 179.2(5) . .
C41A C42A C43A C44A 1.5(9) . .
C42A C43A C44A C45A -1.0(9) . .
C43A C44A C45A C46A -0.9(9) . .
C44A C45A C46A C41A 2.3(9) . .
C44A C45A C46A N44A -178.1(5) . .
C42A C41A C46A C45A -1.8(8) . .
N4A C41A C46A C45A 178.8(5) . .
C42A C41A C46A N44A 178.6(5) . .
N4A C41A C46A N44A -0.8(7) . .
C56A C51A C52A C53A -0.2(9) . .
N5A C51A C52A C53A -177.9(6) . .
C51A C52A C53A C54A -1.6(10) . .
C52A C53A C54A C55A 1.1(10) . .
C53A C54A C55A C56A 1.3(9) . .
C54A C55A C56A N55A 176.6(6) . .
C54A C55A C56A C51A -3.2(9) . .
C52A C51A C56A C55A 2.6(9) . .
N5A C51A C56A C55A -179.5(5) . .
C52A C51A C56A N55A -177.2(5) . .
N5A C51A C56A N55A 0.7(7) . .
C32A C31A N3A C3A 21.0(8) . .
C36A C31A N3A C3A -156.1(5) . .
C32A C31A N3A Fe95 161.8(5) . .
C36A C31A N3A Fe95 -15.3(6) . .
C32A C31A N3A Fe93 -111.2(6) . .
C36A C31A N3A Fe93 71.8(6) . .
C2A C3A N3A C31A 166.8(5) . .
C2A C3A N3A Fe95 33.4(7) . .
C2A C3A N3A Fe93 -59.8(6) . .
C46A C41A N4A C4A 156.5(5) . .
C42A C41A N4A C4A -22.8(7) . .
C46A C41A N4A Fe97 16.6(6) . .
C42A C41A N4A Fe97 -162.7(5) . .
C46A C41A N4A Fe95 -71.2(5) . 2_566
C42A C41A N4A Fe95 109.5(6) . 2_566
C2A C4A N4A C41A -167.8(5) 2_566 .
C2A C4A N4A Fe97 -35.6(7) 2_566 .
C2A C4A N4A Fe95 59.1(6) 2_566 2_566
C52A C51A N5A C5A -27.6(8) . .
C56A C51A N5A C5A 154.6(5) . .
C52A C51A N5A Fe93 -169.2(5) . 2_566
C56A C51A N5A Fe93 13.0(6) . 2_566
C52A C51A N5A Fe97 102.5(6) . .
C56A C51A N5A Fe97 -75.3(6) . .
C2A C5A N5A C51A -168.7(5) 2_566 .
C2A C5A N5A Fe93 -34.6(7) 2_566 2_566
C2A C5A N5A Fe97 61.8(6) 2_566 .
C35A C36A N33A Fe95 -162.0(5) . .
C31A C36A N33A Fe95 17.7(6) . .
C35A C36A N33A Fe97 101.2(6) . .
C31A C36A N33A Fe97 -79.2(6) . .
C45A C46A N44A Fe97 164.5(5) . .
C41A C46A N44A Fe97 -15.9(6) . .
C45A C46A N44A Fe93 -100.6(6) . .
C41A C46A N44A Fe93 79.0(6) . .
C55A C56A N55A Fe93 165.4(5) . 2_566
C51A C56A N55A Fe93 -14.8(6) . 2_566
C55A C56A N55A Fe95 -99.8(6) . .
C51A C56A N55A Fe95 80.0(6) . .
C46A N44A Fe93 N55A -13.3(4) . 2_566
Fe97 N44A Fe93 N55A 97.50(18) . 2_566
C46A N44A Fe93 N5A 30.6(12) . 2_566
Fe97 N44A Fe93 N5A 141.4(9) . 2_566
C46A N44A Fe93 N3A 157.8(4) . .
Fe97 N44A Fe93 N3A -91.42(18) . .
C46A N44A Fe93 Fe95 -152.0(4) . .
Fe97 N44A Fe93 Fe95 -41.21(13) . .
C46A N44A Fe93 Fe97 -101.3(4) . 2_566
Fe97 N44A Fe93 Fe97 9.5(3) . 2_566
C46A N44A Fe93 Fe95 -62.4(4) . 2_566
Fe97 N44A Fe93 Fe95 48.40(12) . 2_566
C46A N44A Fe93 Fe97 -110.8(5) . .
C31A N3A Fe93 N55A 84.8(13) . 2_566
C3A N3A Fe93 N55A -44.9(14) . 2_566
Fe95 N3A Fe93 N55A -168.5(12) . 2_566
C31A N3A Fe93 N44A -10.6(4) . .
C3A N3A Fe93 N44A -140.3(4) . .
Fe95 N3A Fe93 N44A 96.18(17) . .
C31A N3A Fe93 N5A 160.0(4) . 2_566
C3A N3A Fe93 N5A 30.3(4) . 2_566
Fe95 N3A Fe93 N5A -93.24(18) . 2_566
C31A N3A Fe93 Fe95 -106.7(4) . .
C3A N3A Fe93 Fe95 123.6(4) . .
C31A N3A Fe93 Fe97 -149.8(4) . 2_566
C3A N3A Fe93 Fe97 80.5(4) . 2_566
Fe95 N3A Fe93 Fe97 -43.09(12) . 2_566
C31A N3A Fe93 Fe95 -99.9(4) . 2_566
C3A N3A Fe93 Fe95 130.4(3) . 2_566
Fe95 N3A Fe93 Fe95 6.8(3) . 2_566
C31A N3A Fe93 Fe97 -58.4(4) . .
C3A N3A Fe93 Fe97 171.9(4) . .
Fe95 N3A Fe93 Fe97 48.32(12) . .
C36A N33A Fe95 N55A 151.0(4) . .
Fe97 N33A Fe95 N55A -87.76(18) . .
C36A N33A Fe95 N3A -20.6(4) . .
Fe97 N33A Fe95 N3A 100.59(18) . .
C36A N33A Fe95 N4A 56.4(14) . 2_566
Fe97 N33A Fe95 N4A 177.6(12) . 2_566
C36A N33A Fe95 Fe93 -71.5(4) . .
Fe97 N33A Fe95 Fe93 49.68(13) . .
C36A N33A Fe95 Fe97 -112.5(3) . 2_566
Fe97 N33A Fe95 Fe97 8.7(3) . 2_566
C36A N33A Fe95 Fe93 -161.6(3) . 2_566
Fe97 N33A Fe95 Fe93 -40.41(14) . 2_566
C36A N33A Fe95 Fe97 -121.2(4) . .
C56A N55A Fe95 N33A -16.0(4) . .
Fe93 N55A Fe95 N33A 97.07(18) 2_566 .
C56A N55A Fe95 N3A 28.7(12) . .
Fe93 N55A Fe95 N3A 141.7(9) 2_566 .
C56A N55A Fe95 N4A 155.3(4) . 2_566
Fe93 N55A Fe95 N4A -91.68(18) 2_566 2_566
C56A N55A Fe95 Fe93 -103.9(4) . .
Fe93 N55A Fe95 Fe93 9.2(3) 2_566 .
C56A N55A Fe95 Fe97 -155.1(4) . 2_566
Fe93 N55A Fe95 Fe97 -42.07(14) 2_566 2_566
C56A N55A Fe95 Fe93 -113.1(4) . 2_566
C56A N55A Fe95 Fe97 -64.1(4) . .
Fe93 N55A Fe95 Fe97 49.00(12) 2_566 .
C31A N3A Fe95 N33A 19.6(3) . .
C3A N3A Fe95 N33A 152.7(4) . .
Fe93 N3A Fe95 N33A -95.12(17) . .
C31A N3A Fe95 N55A -25.5(11) . .
C3A N3A Fe95 N55A 107.7(10) . .
Fe93 N3A Fe95 N55A -140.2(9) . .
C31A N3A Fe95 N4A -151.9(3) . 2_566
C3A N3A Fe95 N4A -18.7(4) . 2_566
Fe93 N3A Fe95 N4A 93.46(17) . 2_566
C31A N3A Fe95 Fe93 114.7(4) . .
C3A N3A Fe95 Fe93 -112.1(4) . .
C31A N3A Fe95 Fe97 158.3(3) . 2_566
C3A N3A Fe95 Fe97 -68.5(4) . 2_566
Fe93 N3A Fe95 Fe97 43.60(12) . 2_566
C31A N3A Fe95 Fe93 107.7(3) . 2_566
C3A N3A Fe95 Fe93 -119.1(4) . 2_566
Fe93 N3A Fe95 Fe93 -7.0(3) . 2_566
C31A N3A Fe95 Fe97 66.6(3) . .
C3A N3A Fe95 Fe97 -160.2(4) . .
Fe93 N3A Fe95 Fe97 -48.05(12) . .
N55A Fe93 Fe95 N33A -101.5(3) 2_566 .
N44A Fe93 Fe95 N33A -6.69(19) . .
N5A Fe93 Fe95 N33A 172.77(19) 2_566 .
N3A Fe93 Fe95 N33A 81.2(2) . .
Fe97 Fe93 Fe95 N33A -150.48(14) 2_566 .
Fe95 Fe93 Fe95 N33A -94.36(14) 2_566 .
Fe97 Fe93 Fe95 N33A -40.50(14) . .
N55A Fe93 Fe95 N55A -13.9(4) 2_566 .
N44A Fe93 Fe95 N55A 80.9(2) . .
N5A Fe93 Fe95 N55A -99.6(2) 2_566 .
N3A Fe93 Fe95 N55A 168.8(3) . .
Fe97 Fe93 Fe95 N55A -62.9(2) 2_566 .
Fe95 Fe93 Fe95 N55A -6.8(2) 2_566 .
Fe97 Fe93 Fe95 N55A 47.1(2) . .
N55A Fe93 Fe95 N3A 177.3(3) 2_566 .
N44A Fe93 Fe95 N3A -87.9(2) . .
N5A Fe93 Fe95 N3A 91.5(2) 2_566 .
Fe97 Fe93 Fe95 N3A 128.28(17) 2_566 .
Fe95 Fe93 Fe95 N3A -175.60(18) 2_566 .
Fe97 Fe93 Fe95 N3A -121.74(17) . .
N55A Fe93 Fe95 N4A 85.5(3) 2_566 2_566
N44A Fe93 Fe95 N4A -179.75(19) . 2_566
N5A Fe93 Fe95 N4A -0.28(19) 2_566 2_566
N3A Fe93 Fe95 N4A -91.8(2) . 2_566
Fe97 Fe93 Fe95 N4A 36.46(13) 2_566 2_566
Fe95 Fe93 Fe95 N4A 92.58(13) 2_566 2_566
Fe97 Fe93 Fe95 N4A 146.44(14) . 2_566
N55A Fe93 Fe95 Fe97 49.0(2) 2_566 2_566
N44A Fe93 Fe95 Fe97 143.79(14) . 2_566
N5A Fe93 Fe95 Fe97 -36.74(14) 2_566 2_566
N3A Fe93 Fe95 Fe97 -128.28(17) . 2_566
Fe95 Fe93 Fe95 Fe97 56.12(3) 2_566 2_566
Fe97 Fe93 Fe95 Fe97 109.98(3) . 2_566
N55A Fe93 Fe95 Fe93 -7.1(2) 2_566 2_566
N44A Fe93 Fe95 Fe93 87.67(14) . 2_566
N5A Fe93 Fe95 Fe93 -92.87(14) 2_566 2_566
N3A Fe93 Fe95 Fe93 175.60(18) . 2_566
Fe97 Fe93 Fe95 Fe93 -56.12(3) 2_566 2_566
Fe95 Fe93 Fe95 Fe93 0.0 2_566 2_566
Fe97 Fe93 Fe95 Fe93 53.86(3) . 2_566
N55A Fe93 Fe95 Fe97 -61.0(2) 2_566 .
N44A Fe93 Fe95 Fe97 33.81(14) . .
N5A Fe93 Fe95 Fe97 -146.73(14) 2_566 .
N3A Fe93 Fe95 Fe97 121.74(17) . .
Fe97 Fe93 Fe95 Fe97 -109.98(3) 2_566 .
Fe95 Fe93 Fe95 Fe97 -53.86(3) 2_566 .
C46A N44A Fe97 N33A -153.8(4) . .
Fe93 N44A Fe97 N33A 86.55(18) . .
C46A N44A Fe97 N4A 19.7(4) . .
Fe93 N44A Fe97 N4A -99.94(19) . .
C46A N44A Fe97 N5A -53.6(18) . .
Fe93 N44A Fe97 N5A -173.3(16) . .
C46A N44A Fe97 Fe95 70.3(3) . 2_566
Fe93 N44A Fe97 Fe95 -49.35(12) . 2_566
C46A N44A Fe97 Fe93 110.5(3) . 2_566
Fe93 N44A Fe97 Fe93 -9.2(3) . 2_566
C46A N44A Fe97 Fe93 119.6(4) . .
C46A N44A Fe97 Fe95 159.0(3) . .
Fe93 N44A Fe97 Fe95 39.30(13) . .
C36A N33A Fe97 N44A 16.0(4) . .
Fe95 N33A Fe97 N44A -96.28(19) . .
C36A N33A Fe97 N4A -23.8(14) . .
Fe95 N33A Fe97 N4A -136.0(11) . .
C36A N33A Fe97 N5A -157.5(4) . .
Fe95 N33A Fe97 N5A 90.26(19) . .
C36A N33A Fe97 Fe95 104.0(4) . 2_566
Fe95 N33A Fe97 Fe95 -8.2(3) . 2_566
C36A N33A Fe97 Fe93 153.1(4) . 2_566
Fe95 N33A Fe97 Fe93 40.84(14) . 2_566
C36A N33A Fe97 Fe93 64.5(4) . .
Fe95 N33A Fe97 Fe93 -47.75(12) . .
C36A N33A Fe97 Fe95 112.2(5) . .
C41A N4A Fe97 N44A -19.8(4) . .
C4A N4A Fe97 N44A -151.9(5) . .
Fe95 N4A Fe97 N44A 94.73(18) 2_566 .
C41A N4A Fe97 N33A 20.3(13) . .
C4A N4A Fe97 N33A -111.8(11) . .
Fe95 N4A Fe97 N33A 134.8(11) 2_566 .
C41A N4A Fe97 N5A 153.8(4) . .
C4A N4A Fe97 N5A 21.8(4) . .
Fe95 N4A Fe97 N5A -91.66(18) 2_566 .
C41A N4A Fe97 Fe95 -114.5(4) . 2_566
C4A N4A Fe97 Fe95 113.4(5) . 2_566
C41A N4A Fe97 Fe93 -156.6(3) . 2_566
C4A N4A Fe97 Fe93 71.4(4) . 2_566
Fe95 N4A Fe97 Fe93 -42.05(12) 2_566 2_566
C41A N4A Fe97 Fe93 -67.5(3) . .
C4A N4A Fe97 Fe93 160.5(4) . .
Fe95 N4A Fe97 Fe93 47.07(12) 2_566 .
C41A N4A Fe97 Fe95 -108.0(3) . .
C4A N4A Fe97 Fe95 120.0(4) . .
Fe95 N4A Fe97 Fe95 6.6(3) 2_566 .
C51A N5A Fe97 N44A -86.5(17) . .
C5A N5A Fe97 N44A 40.8(18) . .
Fe93 N5A Fe97 N44A 165.7(16) 2_566 .
C51A N5A Fe97 N33A 13.5(4) . .
C5A N5A Fe97 N33A 140.8(4) . .
Fe93 N5A Fe97 N33A -94.24(17) 2_566 .
C51A N5A Fe97 N4A -159.2(4) . .
C5A N5A Fe97 N4A -31.9(4) . .
Fe93 N5A Fe97 N4A 93.07(18) 2_566 .
C51A N5A Fe97 Fe95 149.8(4) . 2_566
C5A N5A Fe97 Fe95 -82.9(4) . 2_566
Fe93 N5A Fe97 Fe95 42.07(12) 2_566 2_566
C51A N5A Fe97 Fe93 107.7(4) . 2_566
C5A N5A Fe97 Fe93 -124.9(4) . 2_566
C51A N5A Fe97 Fe93 101.0(4) . .
C5A N5A Fe97 Fe93 -131.6(3) . .
Fe93 N5A Fe97 Fe93 -6.7(3) 2_566 .
C51A N5A Fe97 Fe95 61.0(4) . .
C5A N5A Fe97 Fe95 -171.7(4) . .
Fe93 N5A Fe97 Fe95 -46.76(12) 2_566 .
N55A Fe93 Fe97 N44A -83.8(2) 2_566 .
N5A Fe93 Fe97 N44A -168.3(3) 2_566 .
N3A Fe93 Fe97 N44A 90.9(2) . .
Fe95 Fe93 Fe97 N44A 131.72(18) . .
Fe97 Fe93 Fe97 N44A -173.75(18) 2_566 .
Fe95 Fe93 Fe97 N44A -119.10(18) 2_566 .
N55A Fe93 Fe97 N33A -175.36(19) 2_566 .
N44A Fe93 Fe97 N33A -91.6(2) . .
N5A Fe93 Fe97 N33A 100.1(2) 2_566 .
N3A Fe93 Fe97 N33A -0.73(18) . .
Fe95 Fe93 Fe97 N33A 40.11(13) . .
Fe97 Fe93 Fe97 N33A 94.65(13) 2_566 .
Fe95 Fe93 Fe97 N33A 149.30(13) 2_566 .
N55A Fe93 Fe97 N4A -5.48(19) 2_566 .
N44A Fe93 Fe97 N4A 78.3(2) . .
N5A Fe93 Fe97 N4A -90.0(3) 2_566 .
N3A Fe93 Fe97 N4A 169.15(18) . .
Fe95 Fe93 Fe97 N4A -150.00(14) . .
Fe97 Fe93 Fe97 N4A -95.47(14) 2_566 .
Fe95 Fe93 Fe97 N4A -40.82(14) 2_566 .
N55A Fe93 Fe97 N5A 95.1(2) 2_566 .
N44A Fe93 Fe97 N5A 178.8(3) . .
N5A Fe93 Fe97 N5A 10.5(4) 2_566 .
N3A Fe93 Fe97 N5A -90.3(2) . .
Fe95 Fe93 Fe97 N5A -49.4(2) . .
Fe97 Fe93 Fe97 N5A 5.1(2) 2_566 .
Fe95 Fe93 Fe97 N5A 59.7(2) 2_566 .
N55A Fe93 Fe97 Fe95 35.34(14) 2_566 2_566
N44A Fe93 Fe97 Fe95 119.10(18) . 2_566
N5A Fe93 Fe97 Fe95 -49.2(2) 2_566 2_566
N3A Fe93 Fe97 Fe95 -150.03(13) . 2_566
Fe95 Fe93 Fe97 Fe95 -109.19(3) . 2_566
Fe97 Fe93 Fe97 Fe95 -54.65(3) 2_566 2_566
N55A Fe93 Fe97 Fe93 89.99(14) 2_566 2_566
N44A Fe93 Fe97 Fe93 173.75(18) . 2_566
N5A Fe93 Fe97 Fe93 5.4(2) 2_566 2_566
N3A Fe93 Fe97 Fe93 -95.38(13) . 2_566
Fe95 Fe93 Fe97 Fe93 -54.53(3) . 2_566
Fe97 Fe93 Fe97 Fe93 0.0 2_566 2_566
Fe95 Fe93 Fe97 Fe93 54.65(3) 2_566 2_566
N55A Fe93 Fe97 Fe95 144.52(14) 2_566 .
N44A Fe93 Fe97 Fe95 -131.72(18) . .
N5A Fe93 Fe97 Fe95 60.0(2) 2_566 .
N3A Fe93 Fe97 Fe95 -40.84(13) . .
Fe97 Fe93 Fe97 Fe95 54.53(3) 2_566 .
Fe95 Fe93 Fe97 Fe95 109.19(3) 2_566 .
N33A Fe95 Fe97 N44A 85.1(2) . .
N55A Fe95 Fe97 N44A 175.62(18) . .
N3A Fe95 Fe97 N44A 7.45(18) . .
N4A Fe95 Fe97 N44A -94.4(3) 2_566 .
Fe93 Fe95 Fe97 N44A -34.12(13) . .
Fe97 Fe95 Fe97 N44A -89.23(14) 2_566 .
Fe93 Fe95 Fe97 N44A -143.83(14) 2_566 .
N55A Fe95 Fe97 N33A 90.6(2) . .
N3A Fe95 Fe97 N33A -77.6(2) . .
N4A Fe95 Fe97 N33A -179.4(3) 2_566 .
Fe93 Fe95 Fe97 N33A -119.18(19) . .
Fe97 Fe95 Fe97 N33A -174.30(19) 2_566 .
Fe93 Fe95 Fe97 N33A 131.10(19) 2_566 .
N33A Fe95 Fe97 N4A 169.2(3) . .
N55A Fe95 Fe97 N4A -100.2(2) . .
N3A Fe95 Fe97 N4A 91.6(2) . .
N4A Fe95 Fe97 N4A -10.2(4) 2_566 .
Fe93 Fe95 Fe97 N4A 50.0(2) . .
Fe97 Fe95 Fe97 N4A -5.1(2) 2_566 .
Fe93 Fe95 Fe97 N4A -59.7(2) 2_566 .
N33A Fe95 Fe97 N5A -91.4(2) . .
N55A Fe95 Fe97 N5A -0.80(18) . .
N3A Fe95 Fe97 N5A -168.97(18) . .
N4A Fe95 Fe97 N5A 89.2(3) 2_566 .
Fe93 Fe95 Fe97 N5A 149.46(13) . .
Fe97 Fe95 Fe97 N5A 94.35(13) 2_566 .
Fe93 Fe95 Fe97 N5A 39.75(13) 2_566 .
N33A Fe95 Fe97 Fe95 174.30(19) . 2_566
N55A Fe95 Fe97 Fe95 -95.15(13) . 2_566
N3A Fe95 Fe97 Fe95 96.68(13) . 2_566
N4A Fe95 Fe97 Fe95 -5.1(2) 2_566 2_566
Fe93 Fe95 Fe97 Fe95 55.11(3) . 2_566
Fe97 Fe95 Fe97 Fe95 0.0 2_566 2_566
Fe93 Fe95 Fe97 Fe95 -54.60(3) 2_566 2_566
N33A Fe95 Fe97 Fe93 -131.10(19) . 2_566
N55A Fe95 Fe97 Fe93 -40.55(13) . 2_566
N3A Fe95 Fe97 Fe93 151.28(13) . 2_566
N4A Fe95 Fe97 Fe93 49.5(2) 2_566 2_566
Fe93 Fe95 Fe97 Fe93 109.71(3) . 2_566
Fe97 Fe95 Fe97 Fe93 54.60(3) 2_566 2_566
N33A Fe95 Fe97 Fe93 119.18(19) . .
N55A Fe95 Fe97 Fe93 -150.26(13) . .
N3A Fe95 Fe97 Fe93 41.57(13) . .
N4A Fe95 Fe97 Fe93 -60.2(2) 2_566 .
Fe97 Fe95 Fe97 Fe93 -55.11(3) 2_566 .
Fe93 Fe95 Fe97 Fe93 -109.71(3) 2_566 .
C61C B1 C61A C62A -154.9(4) . .
C61D B1 C61A C62A -37.9(6) . .
C61B B1 C61A C62A 83.3(4) . .
C61C B1 C61A C66A 38.0(6) . .
C61D B1 C61A C66A 155.0(4) . .
C61B B1 C61A C66A -83.7(4) . .
C66A C61A C62A C63A 0.0 . .
B1 C61A C62A C63A -167.2(4) . .
C61A C62A C63A C64A 0.0 . .
C61A C62A C63A C6 161.5(13) . .
C61A C62A C63A C67A -173.1(7) . .
C62A C63A C64A C65A 0.0 . .
C6 C63A C64A C65A -165.5(10) . .
C67A C63A C64A C65A 172.4(8) . .
C63A C64A C65A C66A 0.0 . .
C63A C64A C65A C68A 176.5(5) . .
C64A C65A C66A C61A 0.0 . .
C68A C65A C66A C61A -176.6(5) . .
C62A C61A C66A C65A 0.0 . .
B1 C61A C66A C65A 166.8(4) . .
C61C B1 C61B C66B -38.4(7) . .
C61D B1 C61B C66B -154.9(5) . .
C61A B1 C61B C66B 85.1(6) . .
C61C B1 C61B C62B 150.2(5) . .
C61D B1 C61B C62B 33.8(8) . .
C61A B1 C61B C62B -86.3(6) . .
C61D B1 C61C C62C 87.4(7) . .
C61B B1 C61C C62C -35.1(8) . .
C61A B1 C61C C62C -150.7(5) . .
C61D B1 C61C C66C -84.8(7) . .
C61B B1 C61C C66C 152.7(5) . .
C61A B1 C61C C66C 37.1(7) . .
C61C B1 C61D C66D 85.3(6) . .
C61B B1 C61D C66D -152.8(5) . .
C61A B1 C61D C66D -38.8(7) . .
C61C B1 C61D C62D -88.1(7) . .
C61B B1 C61D C62D 33.9(8) . .
C61A B1 C61D C62D 147.8(5) . .
C66B C61B C62B C63B 0.1(8) . .
B1 C61B C62B C63B 171.8(5) . .
C66C C61C C62C C63C -0.4(9) . .
B1 C61C C62C C63C -173.1(6) . .
C66D C61D C62D C63D 0.1(9) . .
B1 C61D C62D C63D 173.9(6) . .
C61B C62B C63B C64B 0.2(9) . .
C61B C62B C63B C67B -178.1(5) . .
C61C C62C C63C C64C -0.3(10) . .
C61C C62C C63C C67C 178.5(7) . .
C61D C62D C63D C64D 0.1(10) . .
C61D C62D C63D C67D -177.0(6) . .
C62B C63B C64B C65B -0.3(8) . .
C67B C63B C64B C65B 178.0(5) . .
C62C C63C C64C C65C 1.0(10) . .
C67C C63C C64C C65C -177.8(7) . .
C62D C63D C64D C65D -0.6(10) . .
C67D C63D C64D C65D 176.4(6) . .
C63B C64B C65B C66B 0.1(9) . .
C63B C64B C65B C68B 180.0(6) . .
C63C C64C C65C C66C -1.0(9) . .
C63C C64C C65C C68C 179.2(6) . .
C63D C64D C65D C66D 0.8(10) . .
C63D C64D C65D C68D 179.7(6) . .
C64B C65B C66B C61B 0.2(9) . .
C68B C65B C66B C61B -179.6(6) . .
C62B C61B C66B C65B -0.3(8) . .
B1 C61B C66B C65B -172.2(5) . .
C64C C65C C66C C61C 0.3(9) . .
C68C C65C C66C C61C -179.8(5) . .
C62C C61C C66C C65C 0.4(8) . .
B1 C61C C66C C65C 173.0(5) . .
C64D C65D C66D C61D -0.6(9) . .
C68D C65D C66D C61D -179.5(6) . .
C62D C61D C66D C65D 0.1(9) . .
B1 C61D C66D C65D -173.7(5) . .
C62A C63A C67A F5B -156.5(9) . .
C64A C63A C67A F5B 30.8(15) . .
C6 C63A C67A F5B -23(2) . .
C62A C63A C67A F6B -25.7(13) . .
C64A C63A C67A F6B 161.6(8) . .
C6 C63A C67A F6B 107(3) . .
C62A C63A C67A F4B 85.8(12) . .
C64A C63A C67A F4B -86.9(12) . .
C6 C63A C67A F4B -141(4) . .
C64B C63B C67B F4A 162.3(5) . .
C62B C63B C67B F4A -19.3(8) . .
C64B C63B C67B F5A 40.3(7) . .
C62B C63B C67B F5A -141.4(5) . .
C64B C63B C67B F6A -76.7(7) . .
C62B C63B C67B F6A 101.7(6) . .
C64C C63C C67C F2C 60.2(14) . .
C62C C63C C67C F2C -118.6(12) . .
C64C C63C C67C F1C -149.6(13) . .
C62C C63C C67C F1C 31.6(15) . .
C64C C63C C67C F3C -54.6(11) . .
C62C C63C C67C F3C 126.6(10) . .
C64D C63D C67D F6D 31.3(10) . .
C62D C63D C67D F6D -151.6(7) . .
C64D C63D C67D F4D -92.5(8) . .
C62D C63D C67D F4D 84.7(8) . .
C64D C63D C67D F5D 151.3(7) . .
C62D C63D C67D F5D -31.6(9) . .
C64B C65B C68B F1A 122.0(7) . .
C66B C65B C68B F1A -58.1(8) . .
C64B C65B C68B F3A -2.2(9) . .
C66B C65B C68B F3A 177.6(6) . .
C64B C65B C68B F2A -119.9(7) . .
C66B C65B C68B F2A 60.0(8) . .
C66C C65C C68C F4C -117.5(7) . .
C64C C65C C68C F4C 62.4(8) . .
C66C C65C C68C F6C 4.0(9) . .
C64C C65C C68C F6C -176.1(6) . .
C66C C65C C68C F5C 123.2(6) . .
C64C C65C C68C F5C -56.9(8) . .
C64D C65D C68D F2D 141.8(9) . .
C66D C65D C68D F2D -39.4(11) . .
C64D C65D C68D F1D -97.0(9) . .
C66D C65D C68D F1D 81.9(10) . .
C64D C65D C68D F3D 17.5(13) . .
C66D C65D C68D F3D -163.6(11) . .
C66A C65A C68A F2B -82.1(8) . .
C64A C65A C68A F2B 101.4(8) . .
C66A C65A C68A F3B 66.9(10) . .
C64A C65A C68A F3B -109.7(9) . .
C66A C65A C68A F1B 165.0(5) . .
C64A C65A C68A F1B -11.6(7) . .
O10S C10S C11S C12S 34.1(10) . .
C10S C11S C12S C13S -35.3(9) . .
C11S C12S C13S O10S 24.3(10) . .
C11S C10S O10S C13S -20.8(10) . .
C12S C13S O10S C10S -2.7(10) . .
O1S C1S C2S C3S -5(2) . .
C1S C2S C3S C4S 28(2) . .
C2S C3S C4S O1S -40.5(18) . .
C3S C4S O1S C1S 35.5(14) . .
C2S C1S O1S C4S -24.7(18) . .
C4T C3T C2T C1T -24(4) . .
C62A C63A C6 F1 -21(2) . .
C64A C63A C6 F1 142.5(15) . .
C67A C63A C6 F1 -82(3) . .
C62A C63A C6 F2 -150.5(14) . .
C64A C63A C6 F2 13(2) . .
C67A C63A C6 F2 148(4) . .
C62A C63A C6 F3 101.8(14) . .
C64A C63A C6 F3 -94.9(14) . .
C67A C63A C6 F3 41(2) . .
