#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:39:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179487 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338454.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_4338454
loop_
_publ_author_name
'Taniyama, Nobuhiro'
'Ohki, Yasuhiro'
'Tatsumi, Kazuyuki'
_publ_section_title
;
 Synthesis of V/Fe/S Clusters Using Vanadium(III) Thiolate Complexes
 Bearing a Phenoxide-Based Tridentate Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5438
_journal_page_last               5446
_journal_paper_doi               10.1021/ic4030603
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C71 H88 Fe3 N O3 P S5 V'
_chemical_formula_sum            'C71 H88 Fe3 N O3 P S5 V'
_chemical_formula_weight         1413.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.80(2)
_cell_angle_beta                 93.233(9)
_cell_angle_gamma                114.945(15)
_cell_formula_units_Z            2
_cell_length_a                   14.50(3)
_cell_length_b                   16.41(3)
_cell_length_c                   17.69(3)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.00
_cell_volume                     3668(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.3041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32174
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1482.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.300
_refine_diff_density_min         -1.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     709
_refine_ls_number_reflns         13319
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1629
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4614
_reflns_number_gt                6119
_reflns_number_total             13319
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic4030603_si_002.cif
_cod_data_source_block           (OPO)VFe3S4(SDmp)(HNMe2)
_cod_depositor_comments
'Adding full bibliography for 4338450--4338455.cif.'
_cod_original_cell_volume        3667(10)
_cod_database_code               4338454
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Fe1 Fe 0.21522(11) 0.70658(10) 0.17359(10) 0.0574(5) Uani 1.0 2 d .
Fe2 Fe 0.07071(10) 0.55352(9) 0.06622(9) 0.0498(5) Uani 1.0 2 d .
Fe3 Fe 0.12724(11) 0.71105(10) 0.03491(10) 0.0573(5) Uani 1.0 2 d .
V1 V -0.01905(12) 0.66470(11) 0.13742(11) 0.0493(5) Uani 1.0 2 d .
S1 S 0.06766(19) 0.59166(18) 0.19417(16) 0.0528(7) Uani 1.0 2 d .
S2 S 0.1448(2) 0.80194(17) 0.15306(19) 0.0611(8) Uani 1.0 2 d .
S3 S 0.2353(2) 0.64676(19) 0.05444(17) 0.0582(8) Uani 1.0 2 d .
S4 S -0.04042(18) 0.59439(16) -0.00200(16) 0.0497(7) Uani 1.0 2 d .
S5 S 0.3435(3) 0.7784(3) 0.2732(2) 0.0752(10) Uani 1.0 2 d .
P1 P -0.0188(2) 0.73972(19) 0.26962(17) 0.0550(8) Uani 1.0 2 d .
O1 O -0.1488(5) 0.5753(5) 0.1542(4) 0.0469(15) Uani 1.0 2 d .
O2 O -0.0754(5) 0.7462(5) 0.1226(5) 0.0532(17) Uani 1.0 2 d .
O3 O 0.1509(12) 0.6732(12) -0.2418(10) 0.147(5) Uiso 1.0 2 d .
N1 N 0.1638(9) 0.7645(7) -0.0635(9) 0.086(4) Uani 1.0 2 d .
C1 C -0.1933(8) 0.5829(7) 0.2192(8) 0.056(3) Uani 1.0 2 d .
C2 C -0.2969(9) 0.5179(7) 0.2206(8) 0.057(3) Uani 1.0 2 d .
C3 C -0.3346(9) 0.5294(8) 0.2897(8) 0.063(3) Uani 1.0 2 d .
C4 C -0.2799(10) 0.6033(9) 0.3567(8) 0.070(4) Uani 1.0 2 d .
C5 C -0.1794(9) 0.6661(8) 0.3537(7) 0.057(3) Uani 1.0 2 d .
C6 C -0.1373(8) 0.6567(8) 0.2873(6) 0.050(3) Uani 1.0 2 d .
C7 C -0.3635(9) 0.4374(8) 0.1474(7) 0.064(3) Uani 1.0 2 d .
C8 C -0.3131(11) 0.3720(8) 0.1254(9) 0.084(4) Uani 1.0 2 d .
C9 C -0.3709(9) 0.4764(9) 0.0789(7) 0.069(3) Uani 1.0 2 d .
C10 C -0.4756(9) 0.3782(9) 0.1580(9) 0.079(4) Uani 1.0 2 d .
C11 C -0.3260(12) 0.6161(12) 0.4338(9) 0.096(5) Uani 1.0 2 d .
C12 C -0.3172(14) 0.7194(13) 0.4525(12) 0.118(7) Uani 1.0 2 d .
C13 C -0.4425(13) 0.5543(15) 0.4191(10) 0.112(6) Uani 1.0 2 d .
C14 C -0.2658(18) 0.6095(19) 0.4993(11) 0.150(10) Uani 1.0 2 d .
C15 C 0.0817(10) 0.7804(10) 0.3534(8) 0.073(4) Uani 1.0 2 d .
C16 C 0.1635(9) 0.8599(12) 0.3707(9) 0.095(6) Uani 1.0 2 d .
C17 C 0.2511(12) 0.8853(19) 0.4325(12) 0.137(11) Uani 1.0 2 d .
C18 C 0.2299(18) 0.818(2) 0.4749(13) 0.128(9) Uani 1.0 2 d .
C19 C 0.1522(19) 0.7363(16) 0.4594(11) 0.139(10) Uani 1.0 2 d .
C20 C 0.0722(14) 0.7124(13) 0.3958(9) 0.108(7) Uani 1.0 2 d .
C21 C -0.0749(7) 0.8203(7) 0.1750(8) 0.061(4) Uani 1.0 2 d .
C22 C -0.1104(8) 0.8803(7) 0.1504(7) 0.056(3) Uani 1.0 2 d .
C23 C -0.1050(9) 0.9546(7) 0.2129(9) 0.065(4) Uani 1.0 2 d .
C24 C -0.0724(9) 0.9694(9) 0.2922(8) 0.068(4) Uani 1.0 2 d .
C25 C -0.0390(9) 0.9078(8) 0.3116(8) 0.066(3) Uani 1.0 2 d .
C26 C -0.0430(8) 0.8345(7) 0.2546(7) 0.051(3) Uani 1.0 2 d .
C27 C -0.1492(9) 0.8656(8) 0.0659(7) 0.060(3) Uani 1.0 2 d .
C28 C -0.1798(12) 0.9436(9) 0.0550(10) 0.088(5) Uani 1.0 2 d .
C29 C -0.0675(11) 0.8652(11) 0.0134(9) 0.085(4) Uani 1.0 2 d .
C30 C -0.2460(10) 0.7680(8) 0.0326(8) 0.073(4) Uani 1.0 2 d .
C31 C -0.0727(11) 1.0501(9) 0.3558(10) 0.085(5) Uani 1.0 2 d .
C32 C -0.142(2) 1.0008(17) 0.4140(15) 0.168(11) Uani 1.0 2 d .
C33 C -0.121(2) 1.1011(14) 0.3258(12) 0.162(11) Uani 1.0 2 d .
C34 C 0.0329(19) 1.1131(17) 0.402(2) 0.23(2) Uani 1.0 2 d .
C35 C 0.4485(9) 0.7549(10) 0.2518(8) 0.074(4) Uani 1.0 2 d .
C36 C 0.4488(11) 0.6694(10) 0.2561(8) 0.074(4) Uani 1.0 2 d .
C37 C 0.5406(15) 0.6607(16) 0.2445(11) 0.110(6) Uani 1.0 2 d .
C38 C 0.6274(14) 0.7339(16) 0.2335(10) 0.107(6) Uani 1.0 2 d .
C39 C 0.6236(11) 0.8120(14) 0.2248(10) 0.096(5) Uani 1.0 2 d .
C40 C 0.5370(10) 0.8265(10) 0.2353(8) 0.076(4) Uani 1.0 2 d .
C41 C 0.3577(11) 0.5912(11) 0.2689(10) 0.080(4) Uani 1.0 2 d .
C42 C 0.3306(13) 0.5953(15) 0.3425(10) 0.095(5) Uani 1.0 2 d .
C43 C 0.2435(18) 0.5161(19) 0.3516(14) 0.128(8) Uani 1.0 2 d .
C44 C 0.1877(15) 0.4366(17) 0.2884(18) 0.129(8) Uani 1.0 2 d .
C45 C 0.2184(15) 0.4363(13) 0.2193(13) 0.105(6) Uani 1.0 2 d .
C46 C 0.3025(13) 0.5106(12) 0.2061(11) 0.092(5) Uani 1.0 2 d .
C47 C 0.3911(13) 0.6814(13) 0.4119(9) 0.099(5) Uani 1.0 2 d .
C48 C 0.1057(16) 0.352(2) 0.303(2) 0.189(13) Uani 1.0 2 d .
C49 C 0.3351(12) 0.5034(12) 0.1265(10) 0.099(6) Uani 1.0 2 d .
C50 C 0.5311(10) 0.9095(11) 0.2200(11) 0.116(8) Uani 1.0 2 d .
C51 C 0.5401(10) 0.9851(12) 0.2788(12) 0.148(11) Uani 1.0 2 d .
C52 C 0.5319(12) 1.0615(12) 0.2596(16) 0.181(16) Uani 1.0 2 d .
C53 C 0.5170(15) 1.0680(13) 0.1817(18) 0.193(16) Uani 1.0 2 d .
C54 C 0.5099(12) 0.9892(13) 0.1247(14) 0.150(10) Uani 1.0 2 d .
C55 C 0.5171(10) 0.9136(10) 0.1405(13) 0.130(9) Uani 1.0 2 d .
C56 C 0.5598(12) 0.9845(14) 0.3615(14) 0.157(12) Uani 1.0 2 d .
C57 C 0.5038(13) 0.8377(13) 0.0691(12) 0.113(6) Uani 1.0 2 d .
C58 C 0.531(6) 1.165(3) 0.185(4) 0.18(3) Uiso 0.5000 2 d .
C58A C 0.477(6) 1.127(5) 0.148(5) 0.21(3) Uiso 0.5000 2 d .
C59 C 0.0888(16) 0.7737(19) -0.1017(14) 0.157(10) Uani 1.0 2 d .
C60 C 0.2571(14) 0.8464(14) -0.0474(14) 0.135(8) Uani 1.0 2 d .
C61 C 0.219(3) 0.725(3) -0.298(3) 0.233(15) Uiso 1.0 2 d .
C62 C 0.236(3) 0.653(3) -0.350(3) 0.224(15) Uiso 1.0 2 d .
C63 C 0.150(3) 0.571(3) -0.363(2) 0.212(14) Uiso 1.0 2 d .
C64 C 0.1055(16) 0.5747(15) -0.2900(12) 0.122(6) Uiso 1.0 2 d .
C65 C 0.298(2) 0.120(3) 0.3083(16) 0.191(11) Uiso 1.0 2 d .
C66 C 0.352(2) 0.226(3) 0.3253(16) 0.191(12) Uiso 1.0 2 d .
C67 C 0.325(2) 0.267(2) 0.2821(17) 0.203(13) Uiso 1.0 2 d .
C68 C 0.248(2) 0.218(2) 0.2161(16) 0.199(12) Uiso 1.0 2 d .
C69 C 0.1990(17) 0.124(2) 0.1984(15) 0.192(12) Uiso 1.0 2 d .
C70 C 0.2208(19) 0.0722(18) 0.2407(16) 0.210(13) Uiso 1.0 2 d .
C71 C 0.358(5) 0.114(5) 0.371(4) 0.20(3) Uiso 0.5000 2 d .
C71A C 0.466(7) 0.289(7) 0.356(6) 0.28(4) Uiso 0.5000 2 d .
H1 H 0.1745 0.7208 -0.0984 0.1036 Uiso 1.0 2 calc R
H3 H -0.4002 0.4855 0.2919 0.0759 Uiso 1.0 2 calc R
H5 H -0.1405 0.7151 0.3979 0.0687 Uiso 1.0 2 calc R
H8A H -0.2455 0.4063 0.1144 0.1002 Uiso 1.0 2 calc R
H8B H -0.3545 0.3222 0.0796 0.1002 Uiso 1.0 2 calc R
H8C H -0.3078 0.3464 0.1684 0.1002 Uiso 1.0 2 calc R
H9A H -0.3030 0.5099 0.0679 0.0824 Uiso 1.0 2 calc R
H9B H -0.4019 0.5179 0.0918 0.0824 Uiso 1.0 2 calc R
H9C H -0.4124 0.4261 0.0335 0.0824 Uiso 1.0 2 calc R
H10A H -0.5119 0.3289 0.1108 0.0945 Uiso 1.0 2 calc R
H10B H -0.5100 0.4173 0.1686 0.0945 Uiso 1.0 2 calc R
H10C H -0.4743 0.3520 0.2012 0.0945 Uiso 1.0 2 calc R
H12A H -0.2463 0.7637 0.4581 0.1422 Uiso 1.0 2 calc R
H12B H -0.3425 0.7324 0.5005 0.1422 Uiso 1.0 2 calc R
H12C H -0.3575 0.7240 0.4102 0.1422 Uiso 1.0 2 calc R
H13A H -0.4699 0.5681 0.4658 0.1349 Uiso 1.0 2 calc R
H13B H -0.4562 0.4898 0.4056 0.1349 Uiso 1.0 2 calc R
H13C H -0.4747 0.5663 0.3767 0.1349 Uiso 1.0 2 calc R
H14A H -0.2731 0.5470 0.4896 0.1796 Uiso 1.0 2 calc R
H14B H -0.2903 0.6250 0.5471 0.1796 Uiso 1.0 2 calc R
H14C H -0.1944 0.6522 0.5041 0.1796 Uiso 1.0 2 calc R
H16 H 0.1672 0.9028 0.3429 0.1138 Uiso 1.0 2 calc R
H17A H 0.3114 0.8918 0.4084 0.1649 Uiso 1.0 2 calc R
H17B H 0.2667 0.9452 0.4684 0.1649 Uiso 1.0 2 calc R
H18 H 0.2778 0.8345 0.5196 0.1532 Uiso 1.0 2 calc R
H19 H 0.1485 0.6947 0.4886 0.1665 Uiso 1.0 2 calc R
H20A H 0.0080 0.6958 0.4163 0.1299 Uiso 1.0 2 calc R
H20B H 0.0658 0.6566 0.3580 0.1299 Uiso 1.0 2 calc R
H23 H -0.1252 0.9970 0.1994 0.0782 Uiso 1.0 2 calc R
H25 H -0.0138 0.9164 0.3638 0.0793 Uiso 1.0 2 calc R
H28A H -0.1207 1.0035 0.0734 0.1056 Uiso 1.0 2 calc R
H28B H -0.2335 0.9428 0.0846 0.1056 Uiso 1.0 2 calc R
H28C H -0.2040 0.9325 0.0003 0.1056 Uiso 1.0 2 calc R
H29A H -0.0498 0.8160 0.0172 0.1018 Uiso 1.0 2 calc R
H29B H -0.0070 0.9241 0.0307 0.1018 Uiso 1.0 2 calc R
H29C H -0.0952 0.8554 -0.0403 0.1018 Uiso 1.0 2 calc R
H30A H -0.3000 0.7652 0.0624 0.0875 Uiso 1.0 2 calc R
H30B H -0.2274 0.7193 0.0365 0.0875 Uiso 1.0 2 calc R
H30C H -0.2697 0.7599 -0.0216 0.0875 Uiso 1.0 2 calc R
H32A H -0.2094 0.9573 0.3856 0.2019 Uiso 1.0 2 calc R
H32B H -0.1466 1.0471 0.4553 0.2019 Uiso 1.0 2 calc R
H32C H -0.1107 0.9682 0.4364 0.2019 Uiso 1.0 2 calc R
H33A H -0.0806 1.1318 0.2902 0.1942 Uiso 1.0 2 calc R
H33B H -0.1236 1.1468 0.3688 0.1942 Uiso 1.0 2 calc R
H33C H -0.1892 1.0584 0.2986 0.1942 Uiso 1.0 2 calc R
H34A H 0.0293 1.1586 0.4447 0.2790 Uiso 1.0 2 calc R
H34B H 0.0767 1.1443 0.3682 0.2790 Uiso 1.0 2 calc R
H34C H 0.0607 1.0770 0.4220 0.2790 Uiso 1.0 2 calc R
H37 H 0.5426 0.6048 0.2442 0.1322 Uiso 1.0 2 calc R
H38 H 0.6889 0.7290 0.2322 0.1285 Uiso 1.0 2 calc R
H39 H 0.6801 0.8572 0.2115 0.1156 Uiso 1.0 2 calc R
H43 H 0.2233 0.5172 0.4007 0.1538 Uiso 1.0 2 calc R
H45 H 0.1819 0.3835 0.1773 0.1260 Uiso 1.0 2 calc R
H47A H 0.3899 0.7351 0.3998 0.1183 Uiso 1.0 2 calc R
H47B H 0.4612 0.6910 0.4218 0.1183 Uiso 1.0 2 calc R
H47C H 0.3602 0.6720 0.4578 0.1183 Uiso 1.0 2 calc R
H48A H 0.1279 0.3033 0.2961 0.2267 Uiso 1.0 2 calc R
H48B H 0.0433 0.3303 0.2668 0.2267 Uiso 1.0 2 calc R
H48C H 0.0931 0.3663 0.3560 0.2267 Uiso 1.0 2 calc R
H49A H 0.4038 0.5087 0.1312 0.1190 Uiso 1.0 2 calc R
H49B H 0.3337 0.5527 0.1064 0.1190 Uiso 1.0 2 calc R
H49C H 0.2886 0.4442 0.0910 0.1190 Uiso 1.0 2 calc R
H52 H 0.5365 1.1103 0.3006 0.2174 Uiso 1.0 2 calc R
H54 H 0.4994 0.9885 0.0721 0.1805 Uiso 1.0 2 calc R
H56A H 0.6233 0.9804 0.3713 0.1878 Uiso 1.0 2 calc R
H56B H 0.5042 0.9318 0.3712 0.1878 Uiso 1.0 2 calc R
H56C H 0.5649 1.0411 0.3958 0.1878 Uiso 1.0 2 calc R
H57A H 0.5565 0.8622 0.0385 0.1355 Uiso 1.0 2 calc R
H57B H 0.4372 0.8148 0.0378 0.1355 Uiso 1.0 2 calc R
H57C H 0.5093 0.7875 0.0852 0.1355 Uiso 1.0 2 calc R
H59A H 0.1066 0.7857 -0.1510 0.1882 Uiso 1.0 2 calc R
H59B H 0.0799 0.8249 -0.0705 0.1882 Uiso 1.0 2 calc R
H59C H 0.0257 0.7173 -0.1113 0.1882 Uiso 1.0 2 calc R
H60A H 0.2491 0.8971 -0.0142 0.1622 Uiso 1.0 2 calc R
H60B H 0.2756 0.8608 -0.0958 0.1622 Uiso 1.0 2 calc R
H60C H 0.3104 0.8374 -0.0211 0.1622 Uiso 1.0 2 calc R
H61A H 0.1840 0.7502 -0.3265 0.2792 Uiso 1.0 2 calc R
H61B H 0.2844 0.7755 -0.2680 0.2792 Uiso 1.0 2 calc R
H62A H 0.2495 0.6677 -0.3999 0.2693 Uiso 1.0 2 calc R
H62B H 0.2951 0.6478 -0.3271 0.2693 Uiso 1.0 2 calc R
H63A H 0.1670 0.5187 -0.3743 0.2542 Uiso 1.0 2 calc R
H63B H 0.1010 0.5629 -0.4067 0.2542 Uiso 1.0 2 calc R
H64A H 0.1204 0.5370 -0.2606 0.1466 Uiso 1.0 2 calc R
H64B H 0.0312 0.5502 -0.3027 0.1466 Uiso 1.0 2 calc R
H67 H 0.3570 0.3319 0.2950 0.2439 Uiso 1.0 2 calc R
H68 H 0.2315 0.2495 0.1843 0.2383 Uiso 1.0 2 calc R
H69 H 0.1469 0.0919 0.1546 0.2305 Uiso 1.0 2 calc R
H70 H 0.1858 0.0073 0.2255 0.2524 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
V V 0.3005 0.5294
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Fe2 Fe1 Fe3 56.25(11) yes . .
Fe2 Fe1 S1 51.95(11) yes . .
Fe2 Fe1 S2 94.62(16) yes . .
Fe2 Fe1 S3 54.20(11) yes . .
Fe2 Fe1 S5 153.52(15) yes . .
Fe3 Fe1 S1 95.04(13) yes . .
Fe3 Fe1 S2 51.47(10) yes . .
Fe3 Fe1 S3 53.65(14) yes . .
Fe3 Fe1 S5 147.21(14) yes . .
S1 Fe1 S2 96.59(19) yes . .
S1 Fe1 S3 104.35(13) yes . .
S1 Fe1 S5 115.97(17) yes . .
S2 Fe1 S3 103.19(17) yes . .
S2 Fe1 S5 111.03(17) yes . .
S3 Fe1 S5 122.09(17) yes . .
Fe1 Fe2 Fe2 159.94(10) yes . 2_565
Fe1 Fe2 Fe3 62.43(11) yes . .
Fe1 Fe2 V1 70.36(14) yes . .
Fe1 Fe2 S1 54.47(9) yes . .
Fe1 Fe2 S3 51.81(11) yes . .
Fe1 Fe2 S4 109.88(15) yes . .
Fe1 Fe2 S4 140.13(13) yes . 2_565
Fe2 Fe2 Fe3 97.53(11) yes 2_565 .
Fe2 Fe2 V1 101.11(13) yes 2_565 .
Fe2 Fe2 S1 136.07(12) yes 2_565 .
Fe2 Fe2 S3 118.97(13) yes 2_565 .
Fe2 Fe2 S4 52.84(12) yes 2_565 .
Fe2 Fe2 S4 55.48(10) yes 2_565 2_565
Fe3 Fe2 V1 63.89(12) yes . .
Fe3 Fe2 S1 101.83(12) yes . .
Fe3 Fe2 S3 55.75(12) yes . .
Fe3 Fe2 S4 55.89(10) yes . .
Fe3 Fe2 S4 137.37(14) yes . 2_565
V1 Fe2 S1 55.48(11) yes . .
V1 Fe2 S3 109.31(16) yes . .
V1 Fe2 S4 55.35(12) yes . .
V1 Fe2 S4 144.82(11) yes . 2_565
S1 Fe2 S3 104.48(11) yes . .
S1 Fe2 S4 109.76(15) yes . .
S1 Fe2 S4 120.56(14) yes . 2_565
S3 Fe2 S4 107.57(17) yes . .
S3 Fe2 S4 105.36(14) yes . 2_565
S4 Fe2 S4 108.31(13) yes . 2_565
Fe1 Fe3 Fe2 61.33(7) yes . .
Fe1 Fe3 V1 69.25(13) yes . .
Fe1 Fe3 S2 53.60(14) yes . .
Fe1 Fe3 S3 51.41(10) yes . .
Fe1 Fe3 S4 110.35(13) yes . .
Fe1 Fe3 N1 142.3(4) yes . .
Fe2 Fe3 V1 61.96(7) yes . .
Fe2 Fe3 S2 100.28(16) yes . .
Fe2 Fe3 S3 55.88(12) yes . .
Fe2 Fe3 S4 57.58(11) yes . .
Fe2 Fe3 N1 137.4(4) yes . .
V1 Fe3 S2 56.04(11) yes . .
V1 Fe3 S3 107.80(15) yes . .
V1 Fe3 S4 54.94(12) yes . .
V1 Fe3 N1 144.8(4) yes . .
S2 Fe3 S3 103.08(15) yes . .
S2 Fe3 S4 109.49(13) yes . .
S2 Fe3 N1 122.2(4) yes . .
S3 Fe3 S4 109.25(18) yes . .
S3 Fe3 N1 106.5(4) yes . .
S4 Fe3 N1 105.9(3) yes . .
Fe2 V1 Fe3 54.14(10) yes . .
Fe2 V1 S1 50.04(12) yes . .
Fe2 V1 S2 89.00(17) yes . .
Fe2 V1 S4 53.22(10) yes . .
Fe2 V1 P1 135.40(13) yes . .
Fe2 V1 O1 103.3(3) yes . .
Fe2 V1 O2 144.7(3) yes . .
Fe3 V1 S1 90.31(14) yes . .
Fe3 V1 S2 48.88(11) yes . .
Fe3 V1 S4 51.42(10) yes . .
Fe3 V1 P1 132.50(10) yes . .
Fe3 V1 O1 147.3(2) yes . .
Fe3 V1 O2 96.9(3) yes . .
S1 V1 S2 90.07(18) yes . .
S1 V1 S4 102.33(15) yes . .
S1 V1 P1 85.92(16) yes . .
S1 V1 O1 89.9(3) yes . .
S1 V1 O2 163.2(3) yes . .
S2 V1 S4 99.07(13) yes . .
S2 V1 P1 83.75(12) yes . .
S2 V1 O1 163.8(3) yes . .
S2 V1 O2 83.4(3) yes . .
S4 V1 P1 171.22(15) yes . .
S4 V1 O1 96.7(2) yes . .
S4 V1 O2 94.0(3) yes . .
P1 V1 O1 80.1(3) yes . .
P1 V1 O2 78.0(3) yes . .
O1 V1 O2 92.1(4) yes . .
Fe1 S1 Fe2 73.59(11) yes . .
Fe1 S1 V1 85.13(18) yes . .
Fe2 S1 V1 74.49(14) yes . .
Fe1 S2 Fe3 74.93(15) yes . .
Fe1 S2 V1 84.32(18) yes . .
Fe3 S2 V1 75.08(11) yes . .
Fe1 S3 Fe2 73.99(12) yes . .
Fe1 S3 Fe3 74.95(14) yes . .
Fe2 S3 Fe3 68.38(17) yes . .
Fe2 S4 Fe2 71.69(13) yes . 2_565
Fe2 S4 Fe3 66.53(15) yes . .
Fe2 S4 V1 71.43(13) yes . .
Fe2 S4 Fe3 119.66(16) yes 2_565 .
Fe2 S4 V1 129.48(15) yes 2_565 .
Fe3 S4 V1 73.64(9) yes . .
Fe1 S5 C35 111.2(5) yes . .
V1 P1 C6 100.7(4) yes . .
V1 P1 C15 126.9(6) yes . .
V1 P1 C26 100.5(4) yes . .
C6 P1 C15 110.2(6) yes . .
C6 P1 C26 105.9(6) yes . .
C15 P1 C26 110.6(7) yes . .
V1 O1 C1 126.9(5) yes . .
V1 O2 C21 129.6(8) yes . .
C61 O3 C64 101.3(19) yes . .
Fe3 N1 C59 115.4(13) yes . .
Fe3 N1 C60 113.5(13) yes . .
C59 N1 C60 111.0(18) yes . .
O1 C1 C2 121.6(9) yes . .
O1 C1 C6 119.7(9) yes . .
C2 C1 C6 118.6(11) yes . .
C1 C2 C3 117.7(9) yes . .
C1 C2 C7 121.3(11) yes . .
C3 C2 C7 121.0(9) yes . .
C2 C3 C4 123.7(11) yes . .
C3 C4 C5 117.4(12) yes . .
C3 C4 C11 122.6(11) yes . .
C5 C4 C11 120.0(10) yes . .
C4 C5 C6 121.2(9) yes . .
P1 C6 C1 112.0(9) yes . .
P1 C6 C5 126.2(7) yes . .
C1 C6 C5 121.2(9) yes . .
C2 C7 C8 109.6(11) yes . .
C2 C7 C9 109.7(10) yes . .
C2 C7 C10 114.1(11) yes . .
C8 C7 C9 108.3(12) yes . .
C8 C7 C10 108.1(11) yes . .
C9 C7 C10 106.8(11) yes . .
C4 C11 C12 105.3(15) yes . .
C4 C11 C13 111.2(11) yes . .
C4 C11 C14 111.1(18) yes . .
C12 C11 C13 103.0(17) yes . .
C12 C11 C14 108.9(16) yes . .
C13 C11 C14 116.4(17) yes . .
P1 C15 C16 124.3(14) yes . .
P1 C15 C20 114.8(9) yes . .
C16 C15 C20 120.4(15) yes . .
C15 C16 C17 123(2) yes . .
C16 C17 C18 112.0(16) yes . .
C17 C18 C19 128(3) yes . .
C18 C19 C20 117(3) yes . .
C15 C20 C19 118.6(15) yes . .
O2 C21 C22 121.1(11) yes . .
O2 C21 C26 118.6(11) yes . .
C22 C21 C26 120.3(11) yes . .
C21 C22 C23 114.0(12) yes . .
C21 C22 C27 122.1(11) yes . .
C23 C22 C27 123.8(13) yes . .
C22 C23 C24 125.8(14) yes . .
C23 C24 C25 116.7(12) yes . .
C23 C24 C31 122.1(14) yes . .
C25 C24 C31 121.2(13) yes . .
C24 C25 C26 120.3(13) yes . .
P1 C26 C21 110.5(8) yes . .
P1 C26 C25 126.5(11) yes . .
C21 C26 C25 122.8(13) yes . .
C22 C27 C28 111.5(11) yes . .
C22 C27 C29 111.8(12) yes . .
C22 C27 C30 110.7(10) yes . .
C28 C27 C29 107.9(12) yes . .
C28 C27 C30 108.6(11) yes . .
C29 C27 C30 106.1(10) yes . .
C24 C31 C32 104.5(14) yes . .
C24 C31 C33 113.6(14) yes . .
C24 C31 C34 111.2(17) yes . .
C32 C31 C33 107.4(19) yes . .
C32 C31 C34 107.3(19) yes . .
C33 C31 C34 112.2(17) yes . .
S5 C35 C36 121.3(10) yes . .
S5 C35 C40 118.4(13) yes . .
C36 C35 C40 120.2(14) yes . .
C35 C36 C37 116.8(14) yes . .
C35 C36 C41 122.6(15) yes . .
C37 C36 C41 120.6(18) yes . .
C36 C37 C38 121(3) yes . .
C37 C38 C39 121(3) yes . .
C38 C39 C40 121.4(16) yes . .
C35 C40 C39 119.1(17) yes . .
C35 C40 C50 119.8(14) yes . .
C39 C40 C50 120.7(14) yes . .
C36 C41 C42 120.2(13) yes . .
C36 C41 C46 119.2(15) yes . .
C42 C41 C46 120.6(15) yes . .
C41 C42 C43 117.4(16) yes . .
C41 C42 C47 121.4(15) yes . .
C43 C42 C47 121.2(17) yes . .
C42 C43 C44 122(3) yes . .
C43 C44 C45 118(2) yes . .
C43 C44 C48 119(3) yes . .
C45 C44 C48 122(3) yes . .
C44 C45 C46 123.5(17) yes . .
C41 C46 C45 118.8(18) yes . .
C41 C46 C49 120.9(14) yes . .
C45 C46 C49 120.3(15) yes . .
C40 C50 C51 123.6(18) yes . .
C40 C50 C55 119.0(14) yes . .
C51 C50 C55 117.4(18) yes . .
C50 C51 C52 120(2) yes . .
C50 C51 C56 118(2) yes . .
C52 C51 C56 121.2(19) yes . .
C51 C52 C53 124(2) yes . .
C52 C53 C54 113(3) yes . .
C52 C53 C58 109(3) yes . .
C52 C53 C58A 131(4) yes . .
C54 C53 C58 138(4) yes . .
C54 C53 C58A 113(4) yes . .
C58 C53 C58A 34(4) yes . .
C53 C54 C55 125(3) yes . .
C50 C55 C54 120.1(18) yes . .
C50 C55 C57 125.0(18) yes . .
C54 C55 C57 115(2) yes . .
C53 C58 C58A 75(7) yes . .
C53 C58A C58 71(8) yes . .
O3 C61 C62 104(4) yes . .
C61 C62 C63 108(4) yes . .
C62 C63 C64 107(3) yes . .
O3 C64 C63 109(2) yes . .
C66 C65 C70 116(3) yes . .
C66 C65 C71 97(4) yes . .
C70 C65 C71 147(5) yes . .
C65 C66 C67 121(3) yes . .
C65 C66 C71A 126(6) yes . .
C67 C66 C71A 105(6) yes . .
C66 C67 C68 122(3) yes . .
C67 C68 C69 119(4) yes . .
C68 C69 C70 124(3) yes . .
C65 C70 C69 118(3) yes . .
Fe3 N1 H1 105.278 no . .
C59 N1 H1 105.269 no . .
C60 N1 H1 105.273 no . .
C2 C3 H3 118.150 no . .
C4 C3 H3 118.127 no . .
C4 C5 H5 119.377 no . .
C6 C5 H5 119.397 no . .
C7 C8 H8A 109.477 no . .
C7 C8 H8B 109.473 no . .
C7 C8 H8C 109.470 no . .
H8A C8 H8B 109.469 no . .
H8A C8 H8C 109.469 no . .
H8B C8 H8C 109.469 no . .
C7 C9 H9A 109.468 no . .
C7 C9 H9B 109.467 no . .
C7 C9 H9C 109.466 no . .
H9A C9 H9B 109.473 no . .
H9A C9 H9C 109.479 no . .
H9B C9 H9C 109.474 no . .
C7 C10 H10A 109.476 no . .
C7 C10 H10B 109.478 no . .
C7 C10 H10C 109.464 no . .
H10A C10 H10B 109.467 no . .
H10A C10 H10C 109.471 no . .
H10B C10 H10C 109.472 no . .
C11 C12 H12A 109.472 no . .
C11 C12 H12B 109.474 no . .
C11 C12 H12C 109.471 no . .
H12A C12 H12B 109.475 no . .
H12A C12 H12C 109.472 no . .
H12B C12 H12C 109.464 no . .
C11 C13 H13A 109.479 no . .
C11 C13 H13B 109.470 no . .
C11 C13 H13C 109.472 no . .
H13A C13 H13B 109.474 no . .
H13A C13 H13C 109.472 no . .
H13B C13 H13C 109.461 no . .
C11 C14 H14A 109.469 no . .
C11 C14 H14B 109.471 no . .
C11 C14 H14C 109.470 no . .
H14A C14 H14B 109.475 no . .
H14A C14 H14C 109.476 no . .
H14B C14 H14C 109.467 no . .
C15 C16 H16 118.525 no . .
C17 C16 H16 118.519 no . .
C16 C17 H17A 109.217 no . .
C16 C17 H17B 109.216 no . .
C18 C17 H17A 109.210 no . .
C18 C17 H17B 109.210 no . .
H17A C17 H17B 107.908 no . .
C17 C18 H18 116.006 no . .
C19 C18 H18 115.992 no . .
C18 C19 H19 121.273 no . .
C20 C19 H19 121.252 no . .
C15 C20 H20A 107.655 no . .
C15 C20 H20B 107.645 no . .
C19 C20 H20A 107.654 no . .
C19 C20 H20B 107.665 no . .
H20A C20 H20B 107.080 no . .
C22 C23 H23 117.071 no . .
C24 C23 H23 117.082 no . .
C24 C25 H25 119.841 no . .
C26 C25 H25 119.848 no . .
C27 C28 H28A 109.465 no . .
C27 C28 H28B 109.472 no . .
C27 C28 H28C 109.469 no . .
H28A C28 H28B 109.474 no . .
H28A C28 H28C 109.469 no . .
H28B C28 H28C 109.478 no . .
C27 C29 H29A 109.473 no . .
C27 C29 H29B 109.477 no . .
C27 C29 H29C 109.472 no . .
H29A C29 H29B 109.477 no . .
H29A C29 H29C 109.464 no . .
H29B C29 H29C 109.466 no . .
C27 C30 H30A 109.478 no . .
C27 C30 H30B 109.465 no . .
C27 C30 H30C 109.471 no . .
H30A C30 H30B 109.468 no . .
H30A C30 H30C 109.470 no . .
H30B C30 H30C 109.475 no . .
C31 C32 H32A 109.473 no . .
C31 C32 H32B 109.471 no . .
C31 C32 H32C 109.475 no . .
H32A C32 H32B 109.471 no . .
H32A C32 H32C 109.470 no . .
H32B C32 H32C 109.468 no . .
C31 C33 H33A 109.470 no . .
C31 C33 H33B 109.482 no . .
C31 C33 H33C 109.479 no . .
H33A C33 H33B 109.473 no . .
H33A C33 H33C 109.466 no . .
H33B C33 H33C 109.458 no . .
C31 C34 H34A 109.474 no . .
C31 C34 H34B 109.464 no . .
C31 C34 H34C 109.474 no . .
H34A C34 H34B 109.469 no . .
H34A C34 H34C 109.483 no . .
H34B C34 H34C 109.464 no . .
C36 C37 H37 119.292 no . .
C38 C37 H37 119.281 no . .
C37 C38 H38 119.672 no . .
C39 C38 H38 119.665 no . .
C38 C39 H39 119.294 no . .
C40 C39 H39 119.289 no . .
C42 C43 H43 119.175 no . .
C44 C43 H43 119.188 no . .
C44 C45 H45 118.257 no . .
C46 C45 H45 118.254 no . .
C42 C47 H47A 109.467 no . .
C42 C47 H47B 109.470 no . .
C42 C47 H47C 109.473 no . .
H47A C47 H47B 109.473 no . .
H47A C47 H47C 109.475 no . .
H47B C47 H47C 109.470 no . .
C44 C48 H48A 109.475 no . .
C44 C48 H48B 109.470 no . .
C44 C48 H48C 109.465 no . .
H48A C48 H48B 109.474 no . .
H48A C48 H48C 109.476 no . .
H48B C48 H48C 109.467 no . .
C46 C49 H49A 109.467 no . .
C46 C49 H49B 109.482 no . .
C46 C49 H49C 109.474 no . .
H49A C49 H49B 109.466 no . .
H49A C49 H49C 109.468 no . .
H49B C49 H49C 109.471 no . .
C51 C52 H52 118.010 no . .
C53 C52 H52 118.004 no . .
C53 C54 H54 117.289 no . .
C55 C54 H54 117.301 no . .
C51 C56 H56A 109.484 no . .
C51 C56 H56B 109.471 no . .
C51 C56 H56C 109.467 no . .
H56A C56 H56B 109.469 no . .
H56A C56 H56C 109.465 no . .
H56B C56 H56C 109.471 no . .
C55 C57 H57A 109.476 no . .
C55 C57 H57B 109.470 no . .
C55 C57 H57C 109.479 no . .
H57A C57 H57B 109.468 no . .
H57A C57 H57C 109.474 no . .
H57B C57 H57C 109.461 no . .
N1 C59 H59A 109.471 no . .
N1 C59 H59B 109.468 no . .
N1 C59 H59C 109.466 no . .
H59A C59 H59B 109.478 no . .
H59A C59 H59C 109.476 no . .
H59B C59 H59C 109.469 no . .
N1 C60 H60A 109.471 no . .
N1 C60 H60B 109.475 no . .
N1 C60 H60C 109.462 no . .
H60A C60 H60B 109.481 no . .
H60A C60 H60C 109.475 no . .
H60B C60 H60C 109.463 no . .
O3 C61 H61A 110.999 no . .
O3 C61 H61B 110.980 no . .
C62 C61 H61A 110.991 no . .
C62 C61 H61B 110.990 no . .
H61A C61 H61B 108.985 no . .
C61 C62 H62A 110.104 no . .
C61 C62 H62B 110.110 no . .
C63 C62 H62A 110.114 no . .
C63 C62 H62B 110.104 no . .
H62A C62 H62B 108.435 no . .
C62 C63 H63A 110.375 no . .
C62 C63 H63B 110.362 no . .
C64 C63 H63A 110.378 no . .
C64 C63 H63B 110.379 no . .
H63A C63 H63B 108.598 no . .
O3 C64 H64A 109.893 no . .
O3 C64 H64B 109.893 no . .
C63 C64 H64A 109.887 no . .
C63 C64 H64B 109.893 no . .
H64A C64 H64B 108.302 no . .
C66 C67 H67 118.991 no . .
C68 C67 H67 119.009 no . .
C67 C68 H68 120.364 no . .
C69 C68 H68 120.362 no . .
C68 C69 H69 118.000 no . .
C70 C69 H69 117.993 no . .
C65 C70 H70 120.948 no . .
C69 C70 H70 120.928 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Fe1 Fe2 2.703(3) yes .
Fe1 Fe3 2.730(4) yes .
Fe1 S1 2.293(4) yes .
Fe1 S2 2.276(5) yes .
Fe1 S3 2.210(5) yes .
Fe1 S5 2.194(4) yes .
Fe2 Fe2 2.716(4) yes 2_565
Fe2 Fe3 2.561(5) yes .
Fe2 V1 2.789(4) yes .
Fe2 S1 2.218(5) yes .
Fe2 S3 2.281(5) yes .
Fe2 S4 2.357(5) yes .
Fe2 S4 2.280(5) yes 2_565
Fe3 V1 2.837(4) yes .
Fe3 S2 2.212(5) yes .
Fe3 S3 2.277(5) yes .
Fe3 S4 2.312(4) yes .
Fe3 N1 2.114(16) yes .
V1 S1 2.385(5) yes .
V1 S2 2.436(4) yes .
V1 S4 2.420(5) yes .
V1 P1 2.388(5) yes .
V1 O1 1.925(7) yes .
V1 O2 1.891(10) yes .
S5 C35 1.762(17) yes .
P1 C6 1.783(10) yes .
P1 C15 1.807(13) yes .
P1 C26 1.802(14) yes .
O1 C1 1.357(15) yes .
O2 C21 1.354(14) yes .
O3 C61 1.57(5) yes .
O3 C64 1.48(3) yes .
N1 C59 1.33(4) yes .
N1 C60 1.404(19) yes .
C1 C2 1.435(14) yes .
C1 C6 1.411(13) yes .
C2 C3 1.374(19) yes .
C2 C7 1.542(14) yes .
C3 C4 1.397(15) yes .
C4 C5 1.399(16) yes .
C4 C11 1.56(3) yes .
C5 C6 1.362(17) yes .
C7 C8 1.53(3) yes .
C7 C9 1.51(2) yes .
C7 C10 1.551(17) yes .
C11 C12 1.60(3) yes .
C11 C13 1.53(3) yes .
C11 C14 1.46(4) yes .
C15 C16 1.296(18) yes .
C15 C20 1.44(3) yes .
C16 C17 1.47(3) yes .
C17 C18 1.41(5) yes .
C18 C19 1.29(3) yes .
C19 C20 1.43(3) yes .
C21 C22 1.418(19) yes .
C21 C26 1.392(18) yes .
C22 C23 1.424(17) yes .
C22 C27 1.498(18) yes .
C23 C24 1.39(2) yes .
C24 C25 1.39(3) yes .
C24 C31 1.54(2) yes .
C25 C26 1.365(17) yes .
C27 C28 1.57(3) yes .
C27 C29 1.55(2) yes .
C27 C30 1.574(14) yes .
C31 C32 1.59(4) yes .
C31 C33 1.45(4) yes .
C31 C34 1.49(3) yes .
C35 C36 1.42(3) yes .
C35 C40 1.426(18) yes .
C36 C37 1.42(3) yes .
C36 C41 1.48(2) yes .
C37 C38 1.38(3) yes .
C38 C39 1.35(4) yes .
C39 C40 1.39(3) yes .
C40 C50 1.48(3) yes .
C41 C42 1.38(3) yes .
C41 C46 1.41(2) yes .
C42 C43 1.43(3) yes .
C42 C47 1.53(3) yes .
C43 C44 1.40(3) yes .
C44 C45 1.32(4) yes .
C44 C48 1.49(4) yes .
C45 C46 1.39(3) yes .
C46 C49 1.51(3) yes .
C50 C51 1.38(3) yes .
C50 C55 1.43(3) yes .
C51 C52 1.42(4) yes .
C51 C56 1.48(4) yes .
C52 C53 1.42(5) yes .
C53 C54 1.41(3) yes .
C53 C58 1.50(6) yes .
C53 C58A 1.53(11) yes .
C54 C55 1.37(3) yes .
C55 C57 1.50(3) yes .
C58 C58A 0.89(9) yes .
C61 C62 1.46(7) yes .
C62 C63 1.36(5) yes .
C63 C64 1.47(5) yes .
C65 C66 1.53(5) yes .
C65 C70 1.41(4) yes .
C65 C71 1.42(9) yes .
C66 C67 1.27(6) yes .
C66 C71A 1.52(9) yes .
C67 C68 1.39(4) yes .
C68 C69 1.35(5) yes .
C69 C70 1.36(5) yes .
N1 H1 0.910 no .
C3 H3 0.930 no .
C5 H5 0.930 no .
C8 H8A 0.960 no .
C8 H8B 0.960 no .
C8 H8C 0.960 no .
C9 H9A 0.960 no .
C9 H9B 0.960 no .
C9 H9C 0.960 no .
C10 H10A 0.960 no .
C10 H10B 0.960 no .
C10 H10C 0.960 no .
C12 H12A 0.960 no .
C12 H12B 0.960 no .
C12 H12C 0.960 no .
C13 H13A 0.960 no .
C13 H13B 0.960 no .
C13 H13C 0.960 no .
C14 H14A 0.960 no .
C14 H14B 0.960 no .
C14 H14C 0.960 no .
C16 H16 0.930 no .
C17 H17A 0.970 no .
C17 H17B 0.970 no .
C18 H18 0.930 no .
C19 H19 0.930 no .
C20 H20A 0.970 no .
C20 H20B 0.970 no .
C23 H23 0.930 no .
C25 H25 0.930 no .
C28 H28A 0.960 no .
C28 H28B 0.960 no .
C28 H28C 0.960 no .
C29 H29A 0.960 no .
C29 H29B 0.960 no .
C29 H29C 0.960 no .
C30 H30A 0.960 no .
C30 H30B 0.960 no .
C30 H30C 0.960 no .
C32 H32A 0.960 no .
C32 H32B 0.960 no .
C32 H32C 0.960 no .
C33 H33A 0.960 no .
C33 H33B 0.960 no .
C33 H33C 0.960 no .
C34 H34A 0.960 no .
C34 H34B 0.960 no .
C34 H34C 0.960 no .
C37 H37 0.930 no .
C38 H38 0.930 no .
C39 H39 0.930 no .
C43 H43 0.930 no .
C45 H45 0.930 no .
C47 H47A 0.960 no .
C47 H47B 0.960 no .
C47 H47C 0.960 no .
C48 H48A 0.960 no .
C48 H48B 0.960 no .
C48 H48C 0.960 no .
C49 H49A 0.960 no .
C49 H49B 0.960 no .
C49 H49C 0.960 no .
C52 H52 0.930 no .
C54 H54 0.930 no .
C56 H56A 0.960 no .
C56 H56B 0.960 no .
C56 H56C 0.960 no .
C57 H57A 0.960 no .
C57 H57B 0.960 no .
C57 H57C 0.960 no .
C59 H59A 0.960 no .
C59 H59B 0.960 no .
C59 H59C 0.960 no .
C60 H60A 0.960 no .
C60 H60B 0.960 no .
C60 H60C 0.960 no .
C61 H61A 0.970 no .
C61 H61B 0.970 no .
C62 H62A 0.970 no .
C62 H62B 0.970 no .
C63 H63A 0.970 no .
C63 H63B 0.970 no .
C64 H64A 0.970 no .
C64 H64B 0.970 no .
C67 H67 0.930 no .
C68 H68 0.930 no .
C69 H69 0.930 no .
C70 H70 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S2 C21 3.361(13) no .
S2 C26 3.505(13) no .
S3 C8 3.427(17) no 2_565
S5 C41 3.15(2) no .
S5 C42 3.43(3) no .
S5 C47 3.39(3) no .
S5 C50 3.028(16) no .
S5 C51 3.363(16) no .
S5 C56 3.447(16) no .
O1 C7 2.954(13) no .
O1 C8 3.078(13) no .
O1 C9 2.988(13) no .
O2 C1 3.393(15) no .
O2 C6 3.539(15) no .
O2 C27 2.917(18) no .
O2 C29 3.01(2) no .
O2 C30 3.056(18) no .
C1 C4 2.82(2) no .
C1 C8 3.132(15) no .
C1 C9 3.066(15) no .
C2 C5 2.807(14) no .
C3 C6 2.750(15) no .
C3 C8 3.56(2) no .
C3 C9 3.588(19) no .
C3 C10 2.895(16) no .
C3 C13 2.90(3) no .
C3 C14 3.58(3) no .
C5 C12 3.00(3) no .
C5 C14 3.08(3) no .
C5 C15 3.445(18) no .
C5 C20 3.40(3) no .
C5 C26 3.543(17) no .
C6 C20 3.16(3) no .
C6 C21 3.533(19) no .
C15 C18 2.72(3) no .
C15 C25 3.41(3) no .
C16 C19 2.79(4) no .
C16 C25 3.51(3) no .
C16 C26 3.35(2) no .
C17 C20 2.83(3) no .
C21 C24 2.819(18) no .
C21 C29 3.10(3) no .
C21 C30 3.127(19) no .
C22 C25 2.847(19) no .
C23 C26 2.70(2) no .
C23 C28 2.88(3) no .
C23 C32 3.59(3) no .
C23 C33 2.86(3) no .
C23 C34 3.60(3) no .
C25 C32 2.97(4) no .
C25 C34 3.07(3) no .
C35 C38 2.79(3) no .
C35 C42 3.28(3) no .
C35 C46 3.52(3) no .
C35 C47 3.33(3) no .
C35 C51 3.34(3) no .
C35 C55 3.46(3) no .
C35 C56 3.44(3) no .
C36 C39 2.82(2) no .
C36 C47 2.91(3) no .
C36 C49 2.900(19) no .
C37 C40 2.78(4) no .
C37 C42 3.48(3) no .
C37 C46 3.21(3) no .
C37 C49 3.21(2) no .
C39 C51 3.50(3) no .
C39 C55 3.22(3) no .
C39 C57 3.37(3) no .
C40 C56 2.91(3) no .
C40 C57 3.01(3) no .
C41 C44 2.80(3) no .
C42 C45 2.78(3) no .
C43 C46 2.75(4) no .
C50 C53 2.91(4) no .
C51 C54 2.76(4) no .
C52 C55 2.76(3) no .
C65 C68 2.78(6) no .
C66 C69 2.72(3) no .
C67 C70 2.79(4) no .
C67 C71 3.43(10) no .
C68 C71A 3.49(10) no .
C71 C71A 2.72(13) no .
O3 N1 3.13(3) no .
O3 C8 3.45(3) no 2_565
O3 C59 3.06(4) no .
N1 O3 3.13(3) no .
C3 C37 3.53(4) no 1_455
C8 O3 3.45(3) no 2_565
C37 C3 3.53(4) no 1_655
C52 C71 3.55(9) no 1_565
C58 C61 3.52(8) no 2_675
C59 O3 3.06(4) no .
C61 C58 3.52(8) no 2_675
C71 C52 3.55(9) no 1_545
Fe3 H59B 3.1493 no .
Fe3 H59C 2.9463 no .
Fe3 H60A 3.1613 no .
Fe3 H60C 2.9829 no .
S1 H20B 2.8639 no .
S2 H16 3.3285 no .
S3 H1 3.4137 no .
S3 H8A 2.9498 no 2_565
S3 H8B 3.0201 no 2_565
S3 H9A 3.4864 no 2_565
S3 H9C 3.5575 no 2_565
S3 H49B 2.7562 no .
S3 H57B 3.1473 no .
S3 H57C 3.5883 no .
S3 H60C 3.4499 no .
S4 H49C 3.5825 no 2_565
S4 H59C 3.0051 no .
S5 H17A 2.8782 no .
S5 H47A 2.6278 no .
S5 H56B 2.7266 no .
P1 H5 2.9463 no .
P1 H16 2.8456 no .
P1 H20A 2.8889 no .
P1 H20B 2.8200 no .
P1 H25 2.9747 no .
O1 H8A 2.4285 no .
O1 H8C 3.5593 no .
O1 H9A 2.3116 no .
O1 H9B 3.4273 no .
O2 H29A 2.3644 no .
O2 H29B 3.4633 no .
O2 H30A 3.5291 no .
O2 H30B 2.4232 no .
O3 H62A 3.2121 no .
O3 H62B 2.7638 no .
O3 H63A 3.1468 no .
O3 H63B 2.9364 no .
N1 H8A 3.4452 no 2_565
C1 H3 3.2429 no .
C1 H5 3.2511 no .
C1 H8A 2.8316 no .
C1 H8C 3.3880 no .
C1 H9A 2.7593 no .
C1 H9B 3.2885 no .
C2 H8A 2.6865 no .
C2 H8B 3.3432 no .
C2 H8C 2.6924 no .
C2 H9A 2.6675 no .
C2 H9B 2.6679 no .
C2 H9C 3.3257 no .
C2 H10A 3.4061 no .
C2 H10B 2.7982 no .
C2 H10C 2.7802 no .
C3 H5 3.2317 no .
C3 H8C 3.4629 no .
C3 H9B 3.5213 no .
C3 H10B 2.8520 no .
C3 H10C 2.7708 no .
C3 H12C 3.5789 no .
C3 H13B 2.7868 no .
C3 H13C 2.8002 no .
C3 H14A 3.5153 no .
C4 H12A 2.6655 no .
C4 H12B 3.3568 no .
C4 H12C 2.6923 no .
C4 H13A 3.3765 no .
C4 H13B 2.7741 no .
C4 H13C 2.6889 no .
C4 H14A 2.7211 no .
C4 H14B 3.3252 no .
C4 H14C 2.6170 no .
C5 H3 3.2241 no .
C5 H12A 2.6680 no .
C5 H12C 3.2429 no .
C5 H14A 3.4134 no .
C5 H14C 2.7324 no .
C5 H20A 2.6738 no .
C6 H20A 2.7794 no .
C6 H20B 3.1358 no .
C7 H3 2.6560 no .
C8 H1 2.9922 no 2_565
C8 H9A 2.6322 no .
C8 H9B 3.3004 no .
C8 H9C 2.6378 no .
C8 H10A 2.6440 no .
C8 H10B 3.3283 no .
C8 H10C 2.6971 no .
C8 H57B 3.4356 no 2_565
C8 H60C 3.5389 no 2_565
C9 H8A 2.6413 no .
C9 H8B 2.6410 no .
C9 H8C 3.2956 no .
C9 H10A 2.6297 no .
C9 H10B 2.6308 no .
C9 H10C 3.2915 no .
C9 H49B 3.3146 no 2_565
C10 H3 2.4776 no .
C10 H8A 3.3315 no .
C10 H8B 2.6317 no .
C10 H8C 2.7006 no .
C10 H9A 3.2988 no .
C10 H9B 2.6515 no .
C10 H9C 2.5876 no .
C11 H3 2.7230 no .
C11 H5 2.6909 no .
C12 H5 2.8116 no .
C12 H13A 2.6083 no .
C12 H13B 3.3106 no .
C12 H13C 2.5784 no .
C12 H14A 3.3380 no .
C12 H14B 2.6320 no .
C12 H14C 2.6718 no .
C13 H3 2.5155 no .
C13 H12A 3.2955 no .
C13 H12B 2.6530 no .
C13 H12C 2.5724 no .
C13 H14A 2.7525 no .
C13 H14B 2.7301 no .
C13 H14C 3.3517 no .
C14 H5 2.9331 no .
C14 H12A 2.6928 no .
C14 H12B 2.6789 no .
C14 H12C 3.3112 no .
C14 H13A 2.7386 no .
C14 H13B 2.7740 no .
C14 H13C 3.3384 no .
C15 H5 3.1459 no .
C15 H17A 3.0160 no .
C15 H17B 3.0782 no .
C15 H19 3.3188 no .
C15 H25 3.0631 no .
C16 H18 3.2294 no .
C16 H20A 3.0044 no .
C16 H20B 2.9716 no .
C16 H25 3.0846 no .
C17 H19 3.2567 no .
C17 H20A 3.5248 no .
C17 H20B 3.4563 no .
C18 H16 3.2364 no .
C18 H20A 2.9523 no .
C18 H20B 2.9428 no .
C18 H47A 3.3491 no .
C19 H17A 2.9900 no .
C19 H17B 3.0758 no .
C19 H47C 3.5916 no .
C20 H5 3.1065 no .
C20 H16 3.2161 no .
C20 H17A 3.4290 no .
C20 H17B 3.5402 no .
C20 H18 3.1594 no .
C21 H23 3.2229 no .
C21 H25 3.2507 no .
C21 H29A 2.8249 no .
C21 H29B 3.3444 no .
C21 H30A 3.3790 no .
C21 H30B 2.8519 no .
C22 H28A 2.7237 no .
C22 H28B 2.7267 no .
C22 H28C 3.3483 no .
C22 H29A 2.7113 no .
C22 H29B 2.7157 no .
C22 H29C 3.3373 no .
C22 H30A 2.7178 no .
C22 H30B 2.7183 no .
C22 H30C 3.3453 no .
C23 H25 3.2103 no .
C23 H28A 2.7839 no .
C23 H28B 2.7709 no .
C23 H30A 3.5797 no .
C23 H32A 3.4843 no .
C23 H33A 2.7864 no .
C23 H33C 2.7395 no .
C23 H34B 3.5577 no .
C24 H32A 2.6265 no .
C24 H32B 3.3143 no .
C24 H32C 2.6436 no .
C24 H33A 2.7243 no .
C24 H33B 3.3235 no .
C24 H33C 2.6544 no .
C24 H34A 3.3264 no .
C24 H34B 2.7295 no .
C24 H34C 2.6357 no .
C25 H5 3.5998 no .
C25 H16 3.0490 no .
C25 H23 3.1940 no .
C25 H32A 3.1726 no .
C25 H32C 2.6631 no .
C25 H34B 3.3883 no .
C25 H34C 2.7396 no .
C26 H5 3.5408 no .
C26 H16 2.9656 no .
C27 H23 2.7137 no .
C28 H23 2.4716 no .
C28 H29A 3.3530 no .
C28 H29B 2.7029 no .
C28 H29C 2.6631 no .
C28 H30A 2.7431 no .
C28 H30B 3.3821 no .
C28 H30C 2.7020 no .
C29 H28A 2.7134 no .
C29 H28B 3.3486 no .
C29 H28C 2.6629 no .
C29 H30A 3.3325 no .
C29 H30B 2.6713 no .
C29 H30C 2.6484 no .
C29 H59B 2.8855 no .
C30 H28A 3.3838 no .
C30 H28B 2.7359 no .
C30 H28C 2.7055 no .
C30 H29A 2.6615 no .
C30 H29B 3.3380 no .
C30 H29C 2.6439 no .
C30 H49C 3.4548 no 2_565
C31 H23 2.6699 no .
C31 H25 2.6963 no .
C32 H25 2.8202 no .
C32 H33A 3.3018 no .
C32 H33B 2.6062 no .
C32 H33C 2.6050 no .
C32 H34A 2.6375 no .
C32 H34B 3.3284 no .
C32 H34C 2.6405 no .
C33 H23 2.4733 no .
C33 H32A 2.6541 no .
C33 H32B 2.6248 no .
C33 H32C 3.2753 no .
C33 H34A 2.6289 no .
C33 H34B 2.6579 no .
C33 H34C 3.2613 no .
C34 H25 2.9112 no .
C34 H32A 3.3097 no .
C34 H32B 2.6838 no .
C34 H32C 2.6415 no .
C34 H33A 2.6512 no .
C34 H33B 2.6171 no .
C34 H33C 3.2691 no .
C35 H37 3.2659 no .
C35 H39 3.2646 no .
C35 H47A 2.8409 no .
C35 H47B 3.4171 no .
C35 H49B 3.3868 no .
C35 H56A 3.5494 no .
C35 H56B 2.9408 no .
C35 H57C 3.2156 no .
C36 H38 3.2774 no .
C36 H47A 2.8560 no .
C36 H47B 2.8596 no .
C36 H49A 2.8392 no .
C36 H49B 2.8315 no .
C37 H39 3.2075 no .
C37 H47B 3.4074 no .
C37 H49A 2.7083 no .
C37 H49B 3.2984 no .
C38 H57C 3.5190 no .
C39 H37 3.2022 no .
C39 H56A 3.3442 no .
C39 H57C 2.7463 no .
C40 H38 3.2191 no .
C40 H56A 2.8343 no .
C40 H56B 2.8236 no .
C40 H57C 2.5551 no .
C41 H37 2.6653 no .
C41 H43 3.2365 no .
C41 H45 3.2396 no .
C41 H47A 2.7713 no .
C41 H47B 2.7854 no .
C41 H47C 3.3031 no .
C41 H49A 2.7740 no .
C41 H49B 2.7702 no .
C41 H49C 3.3106 no .
C42 H37 3.5805 no .
C43 H45 3.1796 no .
C43 H47A 3.1870 no .
C43 H47B 3.1759 no .
C43 H47C 2.6079 no .
C43 H48A 3.0535 no .
C43 H48B 3.1600 no .
C43 H48C 2.5268 no .
C45 H43 3.1734 no .
C45 H48A 2.7271 no .
C45 H48B 2.7101 no .
C45 H48C 3.2307 no .
C45 H49A 3.1087 no .
C45 H49B 3.1305 no .
C45 H49C 2.5447 no .
C45 H59C 3.4802 no 2_565
C46 H37 3.1152 no .
C47 H43 2.7195 no .
C48 H43 2.6372 no .
C48 H45 2.5991 no .
C48 H59A 3.5110 no 2_565
C48 H59C 3.4895 no 2_565
C49 H9A 3.3893 no 2_565
C49 H9C 3.3629 no 2_565
C49 H37 3.1133 no .
C49 H45 2.6343 no .
C50 H39 2.6413 no .
C50 H52 3.2544 no .
C50 H54 3.2556 no .
C50 H56A 2.6851 no .
C50 H56B 2.6911 no .
C50 H56C 3.2449 no .
C50 H57A 3.2114 no .
C50 H57B 3.1857 no .
C50 H57C 2.6560 no .
C51 H39 3.5644 no .
C52 H54 3.2001 no .
C52 H56A 3.1301 no .
C52 H56B 3.1332 no .
C52 H56C 2.5514 no .
C54 H52 3.2034 no .
C54 H57A 2.6495 no .
C54 H57B 2.6428 no .
C54 H57C 3.2232 no .
C54 H60C 3.3841 no .
C55 H39 3.1703 no .
C56 H17A 3.5014 no .
C56 H52 2.6591 no .
C57 H8B 3.1610 no 2_565
C57 H39 3.3483 no .
C57 H54 2.4904 no .
C57 H60C 3.1453 no .
C58 H52 2.4147 no .
C58 H54 2.9656 no .
C58A H52 2.9001 no .
C58A H54 2.5290 no .
C59 H29A 3.1542 no .
C59 H29C 3.5768 no .
C59 H48B 3.0845 no 2_565
C59 H60A 2.4761 no .
C59 H60B 2.4549 no .
C59 H60C 3.0729 no .
C60 H8B 3.5589 no 2_565
C60 H54 3.5097 no .
C60 H57B 3.2262 no .
C60 H59A 2.4528 no .
C60 H59B 2.4390 no .
C60 H59C 3.0887 no .
C61 H63A 3.0917 no .
C61 H63B 2.6919 no .
C61 H64A 3.0438 no .
C61 H64B 2.9898 no .
C62 H64A 2.8074 no .
C62 H64B 3.0107 no .
C63 H61A 2.6881 no .
C63 H61B 3.0834 no .
C64 H61A 2.8541 no .
C64 H61B 3.1367 no .
C64 H62A 3.0907 no .
C64 H62B 2.6838 no .
C65 H67 3.2783 no .
C65 H69 3.2122 no .
C66 H68 3.1464 no .
C66 H70 3.3513 no .
C67 H69 3.1955 no .
C68 H70 3.2278 no .
C69 H67 3.1971 no .
C70 H68 3.2250 no .
C71 H70 3.0840 no .
C71A H67 2.2836 no .
H1 H8A 2.6589 no 2_565
H1 H8B 2.9973 no 2_565
H1 H8C 2.8190 no 2_565
H1 H59A 2.0458 no .
H1 H59B 2.5937 no .
H1 H59C 2.1318 no .
H1 H60A 2.6512 no .
H1 H60B 2.1294 no .
H1 H60C 2.1851 no .
H3 H8C 3.5326 no .
H3 H10A 3.4270 no .
H3 H10B 2.3596 no .
H3 H10C 2.1886 no .
H3 H13A 3.4612 no .
H3 H13B 2.2076 no .
H3 H13C 2.3834 no .
H3 H14A 3.5748 no .
H5 H12A 2.2281 no .
H5 H12C 3.2289 no .
H5 H14A 3.4346 no .
H5 H14C 2.3553 no .
H5 H20A 2.3203 no .
H5 H20B 3.5674 no .
H5 H25 3.2465 no .
H8A H9A 2.4487 no .
H8A H9B 3.5200 no .
H8A H9C 2.9142 no .
H8A H10A 3.5131 no .
H8A H10C 3.5854 no .
H8B H9A 2.9055 no .
H8B H9B 3.5223 no .
H8B H9C 2.4543 no .
H8B H10A 2.4189 no .
H8B H10B 3.5043 no .
H8B H10C 2.9253 no .
H8B H57A 3.3362 no 2_565
H8B H57B 2.4860 no 2_565
H8B H57C 3.2097 no 2_565
H8B H60C 2.9372 no 2_565
H8C H9A 3.5099 no .
H8C H9C 3.5141 no .
H8C H10A 2.9479 no .
H8C H10B 3.5818 no .
H8C H10C 2.5492 no .
H8C H60B 3.5914 no 2_565
H8C H60C 3.5066 no 2_565
H9A H10A 3.4983 no .
H9A H10B 3.5281 no .
H9A H30B 3.3249 no .
H9A H49B 2.9694 no 2_565
H9A H49C 3.0645 no 2_565
H9B H10A 2.9373 no .
H9B H10B 2.4661 no .
H9B H10C 3.5236 no .
H9B H30B 3.5969 no .
H9C H10A 2.3968 no .
H9C H10B 2.8463 no .
H9C H10C 3.4739 no .
H9C H49A 3.3091 no 2_565
H9C H49B 2.8123 no 2_565
H9C H49C 3.4500 no 2_565
H9C H57C 3.3046 no 2_565
H10A H57A 3.4127 no 2_565
H10A H57C 3.5784 no 2_565
H12A H13A 3.5076 no .
H12A H13C 3.4469 no .
H12A H14A 3.5845 no .
H12A H14B 2.9222 no .
H12A H14C 2.5166 no .
H12A H32A 3.5304 no .
H12A H32C 3.2192 no .
H12B H13A 2.4484 no .
H12B H13B 3.5451 no .
H12B H13C 2.8937 no .
H12B H14A 3.5563 no .
H12B H14B 2.4593 no .
H12B H14C 2.9585 no .
H12C H13A 2.8195 no .
H12C H13B 3.4678 no .
H12C H13C 2.3308 no .
H12C H14B 3.5012 no .
H12C H14C 3.5384 no .
H13A H14A 3.0337 no .
H13A H14B 2.5786 no .
H13A H14C 3.5993 no .
H13B H14A 2.6411 no .
H13B H14B 3.0549 no .
H13C H14B 3.5762 no .
H14C H20A 3.2828 no .
H16 H17A 2.4262 no .
H16 H17B 2.3669 no .
H16 H25 2.7648 no .
H17A H18 2.3516 no .
H17A H47A 3.2007 no .
H17A H56B 2.7444 no .
H17A H56C 3.5079 no .
H17B H18 2.2590 no .
H18 H19 2.1859 no .
H18 H47A 3.3012 no .
H18 H47C 3.3593 no .
H19 H20A 2.3539 no .
H19 H20B 2.3622 no .
H19 H43 3.5956 no .
H19 H47C 3.3055 no .
H23 H28A 2.2570 no .
H23 H28B 2.2441 no .
H23 H28C 3.4198 no .
H23 H33A 2.2345 no .
H23 H33B 3.4211 no .
H23 H33C 2.2681 no .
H25 H32A 3.2031 no .
H25 H32C 2.2524 no .
H25 H34B 3.3819 no .
H25 H34C 2.3329 no .
H28A H29A 3.5965 no .
H28A H29B 2.5491 no .
H28A H29C 2.9593 no .
H28A H30C 3.5772 no .
H28B H29B 3.5870 no .
H28B H29C 3.5331 no .
H28B H30A 2.5811 no .
H28B H30C 2.9792 no .
H28C H29A 3.5397 no .
H28C H29B 2.9431 no .
H28C H29C 2.4527 no .
H28C H30A 2.9949 no .
H28C H30B 3.5757 no .
H28C H30C 2.5047 no .
H29A H30A 3.5461 no .
H29A H30B 2.4821 no .
H29A H30C 2.9134 no .
H29A H59B 2.4816 no .
H29A H59C 3.0217 no .
H29B H30B 3.5574 no .
H29B H30C 3.5317 no .
H29B H59B 2.8516 no .
H29C H30A 3.5219 no .
H29C H30B 2.9214 no .
H29C H30C 2.4389 no .
H29C H59B 2.8437 no .
H29C H59C 3.4820 no .
H30B H49C 2.8554 no 2_565
H30C H49C 3.1875 no 2_565
H32A H33A 3.5388 no .
H32A H33B 2.9150 no .
H32A H33C 2.4460 no .
H32A H34A 3.5221 no .
H32A H34C 3.5040 no .
H32B H33A 3.5168 no .
H32B H33B 2.4156 no .
H32B H33C 2.8693 no .
H32B H34A 2.4823 no .
H32B H34B 3.5644 no .
H32B H34C 2.9509 no .
H32C H33B 3.4707 no .
H32C H33C 3.4844 no .
H32C H34A 2.8838 no .
H32C H34B 3.5331 no .
H32C H34C 2.4400 no .
H33A H34A 2.9302 no .
H33A H34B 2.5056 no .
H33A H34C 3.5205 no .
H33B H34A 2.4377 no .
H33B H34B 2.9231 no .
H33B H34C 3.4811 no .
H33C H34A 3.4961 no .
H33C H34B 3.5339 no .
H37 H38 2.3018 no .
H37 H49A 2.4498 no .
H37 H49B 3.4508 no .
H38 H39 2.2662 no .
H39 H56A 3.4489 no .
H39 H57A 3.4931 no .
H39 H57C 2.8790 no .
H43 H47A 3.3714 no .
H43 H47B 3.3554 no .
H43 H47C 2.4079 no .
H43 H48A 3.2240 no .
H43 H48B 3.3402 no .
H43 H48C 2.3116 no .
H45 H48A 2.7029 no .
H45 H48B 2.6071 no .
H45 H48C 3.5031 no .
H45 H49A 3.2723 no .
H45 H49B 3.2905 no .
H45 H49C 2.3143 no .
H45 H59C 2.7767 no 2_565
H47A H56B 3.1183 no .
H48B H59A 2.6132 no 2_565
H48B H59C 2.6936 no 2_565
H52 H56A 3.3115 no .
H52 H56B 3.2995 no .
H52 H56C 2.3367 no .
H54 H57A 2.5071 no .
H54 H57B 2.5111 no .
H54 H57C 3.4170 no .
H54 H60A 3.3955 no .
H54 H60C 2.8848 no .
H57A H60C 3.4892 no .
H57B H60C 2.2663 no .
H59A H60A 2.7839 no .
H59A H60B 2.2642 no .
H59A H60C 3.3140 no .
H59B H60A 2.2726 no .
H59B H60B 2.7300 no .
H59B H60C 3.3157 no .
H59C H60A 3.3482 no .
H59C H60B 3.3398 no .
H61A H62A 2.2050 no .
H61A H62B 2.7754 no .
H61A H63B 2.7673 no .
H61A H64B 3.2312 no .
H61B H62A 2.4718 no .
H61B H62B 2.1984 no .
H61B H63B 3.5921 no .
H62A H63A 2.3879 no .
H62A H63B 2.0892 no .
H62B H63A 2.0873 no .
H62B H63B 2.6879 no .
H62B H64A 2.9160 no .
H62B H64B 3.5672 no .
H63A H64A 2.1547 no .
H63A H64B 2.5691 no .
H63B H64A 2.7270 no .
H63B H64B 2.1567 no .
H67 H68 2.3066 no .
H68 H69 2.2615 no .
H69 H70 2.2734 no .
S1 H64A 3.1436 no 2_565
S1 H64B 3.2615 no 2_565
S2 H70 3.1090 no 1_565
O1 H64A 3.0346 no 2_565
O3 H1 2.4402 no .
O3 H8A 3.3351 no 2_565
O3 H8C 2.7271 no 2_565
O3 H48B 2.8010 no 2_565
O3 H59A 2.4902 no .
O3 H59C 3.1602 no .
O3 H60B 3.2663 no .
C1 H38 3.4601 no 1_455
C1 H63A 3.5903 no 2_565
C1 H64A 2.7996 no 2_565
C2 H37 3.2053 no 1_455
C2 H38 3.5186 no 1_455
C2 H63A 3.5200 no 2_565
C2 H64A 3.1445 no 2_565
C3 H37 2.7361 no 1_455
C3 H38 3.5282 no 1_455
C3 H62B 3.3806 no 2_565
C3 H63A 3.2396 no 2_565
C4 H37 3.1746 no 1_455
C4 H38 3.4623 no 1_455
C4 H63A 3.1258 no 2_565
C5 H38 3.3932 no 1_455
C5 H63A 3.2084 no 2_565
C6 H38 3.3851 no 1_455
C6 H63A 3.4390 no 2_565
C6 H64A 3.2249 no 2_565
C8 H64A 3.1476 no 2_565
C10 H37 3.5809 no 1_455
C10 H49A 3.3736 no 1_455
C10 H67 3.5016 no 1_455
C12 H47B 3.0437 no 1_455
C13 H13A 3.1204 no 2_466
C13 H13B 3.5930 no 2_466
C13 H37 3.3935 no 1_455
C13 H47B 3.0951 no 1_455
C14 H43 3.2284 no 2_566
C14 H48C 3.3116 no 2_566
C14 H63A 3.4929 no 2_565
C16 H32B 3.1899 no 2_576
C17 H32B 2.8711 no 2_576
C17 H56A 3.5679 no 2_676
C17 H56C 3.5424 no 2_676
C18 H32B 3.0142 no 2_576
C18 H33B 3.2973 no 2_576
C18 H56A 3.5049 no 2_676
C18 H56C 3.2422 no 2_676
C19 H32B 3.5763 no 2_576
C19 H33B 3.3627 no 2_576
C19 H62A 3.4111 no 1_556
C21 H38 3.4250 no 1_455
C22 H38 3.5631 no 1_455
C22 H39 3.1809 no 1_455
C23 H39 2.8346 no 1_455
C24 H39 3.3147 no 1_455
C25 H70 3.5756 no 1_565
C26 H38 3.4805 no 1_455
C26 H70 3.4947 no 1_565
C28 H29B 3.3620 no 2_575
C28 H57A 3.4479 no 1_455
C28 H59B 3.3836 no 2_575
C28 H60A 3.3657 no 2_575
C29 H28A 3.3801 no 2_575
C29 H29B 3.4435 no 2_575
C29 H69 3.4451 no 2_565
C30 H39 3.5991 no 1_455
C32 H17B 3.0587 no 2_576
C32 H56A 3.3071 no 1_455
C33 H61A 2.9463 no 2_575
C34 H12A 3.3833 no 2_576
C34 H14C 3.4925 no 2_576
C36 H12C 3.4719 no 1_655
C36 H13C 3.4008 no 1_655
C37 H3 3.5748 no 1_655
C37 H9B 3.5455 no 1_655
C37 H12C 2.9528 no 1_655
C37 H13C 3.0492 no 1_655
C38 H12C 3.1638 no 1_655
C38 H30A 3.3353 no 1_655
C39 H30A 3.1888 no 1_655
C39 H32A 3.3145 no 1_655
C41 H13C 3.2209 no 1_655
C42 H13C 3.1040 no 1_655
C43 H14A 3.2663 no 2_566
C43 H14B 3.4729 no 2_566
C44 H64B 3.2907 no 2_565
C44 H67 3.5511 no .
C44 H68 3.5348 no .
C45 H67 3.5184 no .
C45 H68 3.0789 no .
C47 H12C 3.4127 no 1_655
C47 H13A 3.4865 no 1_655
C47 H13C 3.2339 no 1_655
C48 H14B 3.4949 no 2_566
C48 H14C 3.5977 no 2_566
C48 H33A 3.4203 no 1_545
C48 H64B 3.0402 no 2_565
C48 H68 3.4639 no .
C49 H10B 3.2487 no 1_655
C51 H33C 3.5573 no 1_655
C52 H61B 2.8367 no 2_675
C53 H60B 3.3258 no 2_675
C53 H61B 2.9582 no 2_675
C54 H54 3.5803 no 2_675
C54 H60B 3.2063 no 2_675
C56 H17B 3.4447 no 2_676
C56 H18 3.0915 no 2_676
C56 H32A 3.5729 no 1_655
C57 H28B 3.4198 no 1_655
C57 H30A 3.5150 no 1_655
C58 H8B 3.4309 no 1_665
C58 H8C 3.0031 no 1_665
C58 H10A 3.5002 no 1_665
C58 H10C 3.0552 no 1_665
C58 H60B 3.4250 no 2_675
C58 H61B 2.6412 no 2_675
C58 H62B 3.3817 no 2_675
C58A H8C 3.5586 no 1_665
C58A H10A 3.4545 no 1_665
C58A H10C 3.3459 no 1_665
C58A H57A 3.3541 no 2_675
C58A H61B 3.4757 no 2_675
C59 H28A 3.4010 no 2_575
C60 H54 3.5540 no 2_675
C61 H8C 3.2187 no 2_565
C61 H33B 3.3746 no 2_575
C61 H52 3.4428 no 2_675
C61 H59A 3.3316 no .
C62 H8C 3.3209 no 2_565
C62 H19 3.3767 no 1_554
C64 H1 3.4950 no .
C64 H8A 3.4911 no 2_565
C64 H8C 3.1242 no 2_565
C64 H20B 3.4225 no 2_565
C64 H48B 3.1474 no 2_565
C65 H12B 3.5392 no 2_566
C65 H16 3.4761 no 1_545
C65 H34B 3.5854 no 1_545
C65 H52 3.5373 no 1_545
C66 H12B 3.0273 no 2_566
C66 H14B 3.3859 no 2_566
C67 H10C 3.2261 no 1_655
C67 H14B 3.3258 no 2_566
C67 H48A 3.1643 no .
C68 H29C 3.3715 no 2_565
C68 H30C 3.5551 no 2_565
C68 H45 3.4282 no .
C68 H48A 2.9140 no .
C69 H28C 3.4424 no 2_565
C69 H29C 3.2559 no 2_565
C69 H34B 3.5970 no 1_545
C70 H16 3.4879 no 1_545
C70 H34B 3.5052 no 1_545
C71 H12B 3.0954 no 2_566
C71 H16 3.2974 no 1_545
C71 H17B 3.4101 no 1_545
C71 H52 2.9532 no 1_545
C71A H3 3.4695 no 1_655
C71A H10C 3.1784 no 1_655
C71A H12B 3.1772 no 2_566
C71A H13A 3.4581 no 2_566
C71A H13B 2.8873 no 1_655
C71A H52 3.4698 no 1_545
C71A H62B 3.2859 no 2_665
H1 O3 2.4402 no .
H1 C64 3.4950 no .
H1 H61B 3.5862 no .
H1 H64A 3.4427 no .
H3 C37 3.5748 no 1_455
H3 C71A 3.4695 no 1_455
H3 H37 2.6931 no 1_455
H3 H62B 3.2856 no 2_565
H3 H67 3.3694 no 1_455
H5 H34A 2.9604 no 2_576
H8A O3 3.3351 no 2_565
H8A C64 3.4911 no 2_565
H8A H64A 2.7976 no 2_565
H8B C58 3.4309 no 1_445
H8C O3 2.7271 no 2_565
H8C C58 3.0031 no 1_445
H8C C58A 3.5586 no 1_445
H8C C61 3.2187 no 2_565
H8C C62 3.3209 no 2_565
H8C C64 3.1242 no 2_565
H8C H61B 3.0471 no 2_565
H8C H62B 2.7804 no 2_565
H8C H64A 2.7278 no 2_565
H9B C37 3.5455 no 1_455
H9B H37 3.0737 no 1_455
H9B H38 3.4456 no 1_455
H9B H49A 2.8901 no 1_455
H10A C58 3.5002 no 1_445
H10A C58A 3.4545 no 1_445
H10A H30A 3.5524 no 2_465
H10A H30C 3.0281 no 2_465
H10A H49A 3.5995 no 1_455
H10B C49 3.2487 no 1_455
H10B H37 2.8134 no 1_455
H10B H49A 2.4859 no 1_455
H10B H49C 3.3924 no 1_455
H10B H67 3.2045 no 1_455
H10C C58 3.0552 no 1_445
H10C C58A 3.3459 no 1_445
H10C C67 3.2261 no 1_455
H10C C71A 3.1784 no 1_455
H10C H62B 3.3224 no 2_565
H10C H67 2.9771 no 1_455
H12A C34 3.3833 no 2_576
H12A H34A 3.0860 no 2_576
H12A H34B 3.4249 no 2_576
H12A H34C 3.0894 no 2_576
H12B C65 3.5392 no 2_566
H12B C66 3.0273 no 2_566
H12B C71 3.0954 no 2_566
H12B C71A 3.1772 no 2_566
H12B H47B 2.8291 no 1_455
H12C C36 3.4719 no 1_455
H12C C37 2.9528 no 1_455
H12C C38 3.1638 no 1_455
H12C C47 3.4127 no 1_455
H12C H37 3.0216 no 1_455
H12C H38 3.2670 no 1_455
H12C H47B 2.4803 no 1_455
H13A C13 3.1204 no 2_466
H13A C47 3.4865 no 1_455
H13A C71A 3.4581 no 2_566
H13A H13A 2.6236 no 2_466
H13A H13B 2.7566 no 2_466
H13A H14B 3.5331 no 2_466
H13A H47B 2.8249 no 1_455
H13A H47C 3.5511 no 1_455
H13B C13 3.5930 no 2_466
H13B C71A 2.8873 no 1_455
H13B H13A 2.7566 no 2_466
H13B H67 3.0193 no 1_455
H13C C36 3.4008 no 1_455
H13C C37 3.0492 no 1_455
H13C C41 3.2209 no 1_455
H13C C42 3.1040 no 1_455
H13C C47 3.2339 no 1_455
H13C H37 2.5580 no 1_455
H13C H47B 2.5794 no 1_455
H13C H67 3.4723 no 1_455
H14A C43 3.2663 no 2_566
H14A H43 2.6049 no 2_566
H14A H48C 3.2610 no 2_566
H14A H63A 2.9097 no 2_565
H14B C43 3.4729 no 2_566
H14B C48 3.4949 no 2_566
H14B C66 3.3859 no 2_566
H14B C67 3.3258 no 2_566
H14B H13A 3.5331 no 2_466
H14B H43 3.1644 no 2_566
H14B H48A 3.1787 no 2_566
H14B H48C 3.1828 no 2_566
H14B H67 3.0406 no 2_566
H14C C34 3.4925 no 2_576
H14C C48 3.5977 no 2_566
H14C H34A 2.9037 no 2_576
H14C H34B 3.2523 no 2_576
H14C H43 3.4510 no 2_566
H14C H48A 3.4387 no 2_566
H14C H48C 2.9440 no 2_566
H14C H63A 3.3882 no 2_565
H16 C65 3.4761 no 1_565
H16 C70 3.4879 no 1_565
H16 C71 3.2974 no 1_565
H16 H32B 3.5393 no 2_576
H16 H70 2.9289 no 1_565
H17A H56C 3.5159 no 2_676
H17B C32 3.0587 no 2_576
H17B C56 3.4447 no 2_676
H17B C71 3.4101 no 1_565
H17B H32A 3.0732 no 2_576
H17B H32B 2.2891 no 2_576
H17B H32C 3.4714 no 2_576
H17B H56A 2.8949 no 2_676
H17B H56C 3.2274 no 2_676
H18 C56 3.0915 no 2_676
H18 H32B 3.2269 no 2_576
H18 H33B 3.1293 no 2_576
H18 H56A 2.9015 no 2_676
H18 H56C 2.4380 no 2_676
H18 H61A 3.4150 no 1_556
H18 H62A 3.2456 no 1_556
H19 C62 3.3767 no 1_556
H19 H33B 3.3527 no 2_576
H19 H61A 3.1423 no 1_556
H19 H62A 2.6148 no 1_556
H19 H63B 3.0394 no 1_556
H20A H34A 3.2688 no 2_576
H20A H63A 3.2367 no 2_565
H20B C64 3.4225 no 2_565
H20B H63A 3.4692 no 2_565
H20B H64A 3.1883 no 2_565
H20B H64B 2.9663 no 2_565
H23 H39 2.8467 no 1_455
H25 H32C 3.5730 no 2_576
H28A C29 3.3801 no 2_575
H28A C59 3.4010 no 2_575
H28A H29B 2.7792 no 2_575
H28A H29C 3.1937 no 2_575
H28A H59A 3.3415 no 2_575
H28A H59B 2.6353 no 2_575
H28A H60A 3.2134 no 2_575
H28A H69 3.5955 no 1_565
H28B C57 3.4198 no 1_455
H28B H39 2.9673 no 1_455
H28B H57A 2.7454 no 1_455
H28B H57C 3.5223 no 1_455
H28B H59B 3.5881 no 2_575
H28B H60A 3.2285 no 2_575
H28B H60B 3.4914 no 2_575
H28C C69 3.4424 no 2_565
H28C H29B 3.1444 no 2_575
H28C H57A 3.3287 no 1_455
H28C H59B 3.4845 no 2_575
H28C H60A 3.0925 no 2_575
H28C H69 2.8978 no 2_565
H29B C28 3.3620 no 2_575
H29B C29 3.4435 no 2_575
H29B H28A 2.7792 no 2_575
H29B H28C 3.1444 no 2_575
H29B H29B 2.8659 no 2_575
H29B H29C 3.2391 no 2_575
H29B H69 2.9924 no 1_565
H29C C68 3.3715 no 2_565
H29C C69 3.2559 no 2_565
H29C H28A 3.1937 no 2_575
H29C H29B 3.2391 no 2_575
H29C H68 2.8246 no 2_565
H29C H69 2.5595 no 2_565
H30A C38 3.3353 no 1_455
H30A C39 3.1888 no 1_455
H30A C57 3.5150 no 1_455
H30A H10A 3.5524 no 2_465
H30A H38 3.1876 no 1_455
H30A H39 2.8284 no 1_455
H30A H57A 3.1688 no 1_455
H30A H57C 2.9768 no 1_455
H30C C68 3.5551 no 2_565
H30C H10A 3.0281 no 2_465
H30C H68 2.9443 no 2_565
H32A C39 3.3145 no 1_455
H32A C56 3.5729 no 1_455
H32A H17B 3.0732 no 2_576
H32A H39 3.1196 no 1_455
H32A H56A 2.6159 no 1_455
H32B C16 3.1899 no 2_576
H32B C17 2.8711 no 2_576
H32B C18 3.0142 no 2_576
H32B C19 3.5763 no 2_576
H32B H16 3.5393 no 2_576
H32B H17B 2.2891 no 2_576
H32B H18 3.2269 no 2_576
H32B H56A 3.1903 no 1_455
H32C H17B 3.4714 no 2_576
H32C H25 3.5730 no 2_576
H32C H32C 3.4307 no 2_576
H32C H34C 2.9003 no 2_576
H33A C48 3.4203 no 1_565
H33A H48A 3.1186 no 1_565
H33A H48B 3.1231 no 1_565
H33A H48C 3.4662 no 1_565
H33A H59A 3.1375 no 2_575
H33A H61A 2.9013 no 2_575
H33B C18 3.2973 no 2_576
H33B C19 3.3627 no 2_576
H33B C61 3.3746 no 2_575
H33B H18 3.1293 no 2_576
H33B H19 3.3527 no 2_576
H33B H56A 3.5434 no 1_455
H33B H61A 2.4328 no 2_575
H33C C51 3.5573 no 1_455
H33C H39 3.0012 no 1_455
H33C H56A 2.9798 no 1_455
H33C H61A 3.0367 no 2_575
H34A H5 2.9604 no 2_576
H34A H12A 3.0860 no 2_576
H34A H14C 2.9037 no 2_576
H34A H20A 3.2688 no 2_576
H34B C65 3.5854 no 1_565
H34B C69 3.5970 no 1_565
H34B C70 3.5052 no 1_565
H34B H12A 3.4249 no 2_576
H34B H14C 3.2523 no 2_576
H34B H48A 2.9876 no 1_565
H34C H12A 3.0894 no 2_576
H34C H32C 2.9003 no 2_576
H37 C2 3.2053 no 1_655
H37 C3 2.7361 no 1_655
H37 C4 3.1746 no 1_655
H37 C10 3.5809 no 1_655
H37 C13 3.3935 no 1_655
H37 H3 2.6931 no 1_655
H37 H9B 3.0737 no 1_655
H37 H10B 2.8134 no 1_655
H37 H12C 3.0216 no 1_655
H37 H13C 2.5580 no 1_655
H38 C1 3.4601 no 1_655
H38 C2 3.5186 no 1_655
H38 C3 3.5282 no 1_655
H38 C4 3.4623 no 1_655
H38 C5 3.3932 no 1_655
H38 C6 3.3851 no 1_655
H38 C21 3.4250 no 1_655
H38 C22 3.5631 no 1_655
H38 C26 3.4805 no 1_655
H38 H9B 3.4456 no 1_655
H38 H12C 3.2670 no 1_655
H38 H30A 3.1876 no 1_655
H39 C22 3.1809 no 1_655
H39 C23 2.8346 no 1_655
H39 C24 3.3147 no 1_655
H39 C30 3.5991 no 1_655
H39 H23 2.8467 no 1_655
H39 H28B 2.9673 no 1_655
H39 H30A 2.8284 no 1_655
H39 H32A 3.1196 no 1_655
H39 H33C 3.0012 no 1_655
H43 C14 3.2284 no 2_566
H43 H14A 2.6049 no 2_566
H43 H14B 3.1644 no 2_566
H43 H14C 3.4510 no 2_566
H43 H64B 3.5827 no 2_565
H45 C68 3.4282 no .
H45 H68 2.6111 no .
H47B C12 3.0437 no 1_655
H47B C13 3.0951 no 1_655
H47B H12B 2.8291 no 1_655
H47B H12C 2.4803 no 1_655
H47B H13A 2.8249 no 1_655
H47B H13C 2.5794 no 1_655
H47C H13A 3.5511 no 1_655
H47C H62A 3.0585 no 1_556
H48A C67 3.1643 no .
H48A C68 2.9140 no .
H48A H14B 3.1787 no 2_566
H48A H14C 3.4387 no 2_566
H48A H33A 3.1186 no 1_545
H48A H34B 2.9876 no 1_545
H48A H67 3.1554 no .
H48A H68 2.7619 no .
H48B O3 2.8010 no 2_565
H48B C64 3.1474 no 2_565
H48B H33A 3.1231 no 1_545
H48B H61A 3.3269 no 2_565
H48B H64B 2.5936 no 2_565
H48C C14 3.3116 no 2_566
H48C H14A 3.2610 no 2_566
H48C H14B 3.1828 no 2_566
H48C H14C 2.9440 no 2_566
H48C H33A 3.4662 no 1_545
H48C H61A 3.5949 no 2_565
H48C H63B 3.5587 no 2_565
H48C H64B 2.9123 no 2_565
H49A C10 3.3736 no 1_655
H49A H9B 2.8901 no 1_655
H49A H10A 3.5995 no 1_655
H49A H10B 2.4859 no 1_655
H49C H10B 3.3924 no 1_655
H52 C61 3.4428 no 2_675
H52 C65 3.5373 no 1_565
H52 C71 2.9532 no 1_565
H52 C71A 3.4698 no 1_565
H52 H61B 2.6718 no 2_675
H52 H62B 3.5791 no 2_675
H54 C54 3.5803 no 2_675
H54 C60 3.5540 no 2_675
H54 H54 2.6601 no 2_675
H54 H60B 3.0856 no 2_675
H54 H60C 3.3705 no 2_675
H56A C17 3.5679 no 2_676
H56A C18 3.5049 no 2_676
H56A C32 3.3071 no 1_655
H56A H17B 2.8949 no 2_676
H56A H18 2.9015 no 2_676
H56A H32A 2.6159 no 1_655
H56A H32B 3.1903 no 1_655
H56A H33B 3.5434 no 1_655
H56A H33C 2.9798 no 1_655
H56C C17 3.5424 no 2_676
H56C C18 3.2422 no 2_676
H56C H17A 3.5159 no 2_676
H56C H17B 3.2274 no 2_676
H56C H18 2.4380 no 2_676
H57A C28 3.4479 no 1_655
H57A C58A 3.3541 no 2_675
H57A H28B 2.7454 no 1_655
H57A H28C 3.3287 no 1_655
H57A H30A 3.1688 no 1_655
H57C H28B 3.5223 no 1_655
H57C H30A 2.9768 no 1_655
H59A O3 2.4902 no .
H59A C61 3.3316 no .
H59A H28A 3.3415 no 2_575
H59A H33A 3.1375 no 2_575
H59A H61A 3.3743 no .
H59A H61B 3.4304 no .
H59B C28 3.3836 no 2_575
H59B H28A 2.6353 no 2_575
H59B H28B 3.5881 no 2_575
H59B H28C 3.4845 no 2_575
H59C O3 3.1602 no .
H60A C28 3.3657 no 2_575
H60A H28A 3.2134 no 2_575
H60A H28B 3.2285 no 2_575
H60A H28C 3.0925 no 2_575
H60B O3 3.2663 no .
H60B C53 3.3258 no 2_675
H60B C54 3.2063 no 2_675
H60B C58 3.4250 no 2_675
H60B H28B 3.4914 no 2_575
H60B H54 3.0856 no 2_675
H60B H61B 3.0914 no .
H60C H54 3.3705 no 2_675
H61A C33 2.9463 no 2_575
H61A H18 3.4150 no 1_554
H61A H19 3.1423 no 1_554
H61A H33A 2.9013 no 2_575
H61A H33B 2.4328 no 2_575
H61A H33C 3.0367 no 2_575
H61A H48B 3.3269 no 2_565
H61A H48C 3.5949 no 2_565
H61A H59A 3.3743 no .
H61B C52 2.8367 no 2_675
H61B C53 2.9582 no 2_675
H61B C58 2.6412 no 2_675
H61B C58A 3.4757 no 2_675
H61B H1 3.5862 no .
H61B H8C 3.0471 no 2_565
H61B H52 2.6718 no 2_675
H61B H59A 3.4304 no .
H61B H60B 3.0914 no .
H62A C19 3.4111 no 1_554
H62A H18 3.2456 no 1_554
H62A H19 2.6148 no 1_554
H62A H47C 3.0585 no 1_554
H62B C3 3.3806 no 2_565
H62B C58 3.3817 no 2_675
H62B C71A 3.2859 no 2_665
H62B H3 3.2856 no 2_565
H62B H8C 2.7804 no 2_565
H62B H10C 3.3224 no 2_565
H62B H52 3.5791 no 2_675
H63A C1 3.5903 no 2_565
H63A C2 3.5200 no 2_565
H63A C3 3.2396 no 2_565
H63A C4 3.1258 no 2_565
H63A C5 3.2084 no 2_565
H63A C6 3.4390 no 2_565
H63A C14 3.4929 no 2_565
H63A H14A 2.9097 no 2_565
H63A H14C 3.3882 no 2_565
H63A H20A 3.2367 no 2_565
H63A H20B 3.4692 no 2_565
H63B H19 3.0394 no 1_554
H63B H48C 3.5587 no 2_565
H64A S1 3.1436 no 2_565
H64A O1 3.0346 no 2_565
H64A C1 2.7996 no 2_565
H64A C2 3.1445 no 2_565
H64A C6 3.2249 no 2_565
H64A C8 3.1476 no 2_565
H64A H1 3.4427 no .
H64A H8A 2.7976 no 2_565
H64A H8C 2.7278 no 2_565
H64A H20B 3.1883 no 2_565
H64B S1 3.2615 no 2_565
H64B C44 3.2907 no 2_565
H64B C48 3.0402 no 2_565
H64B H20B 2.9663 no 2_565
H64B H43 3.5827 no 2_565
H64B H48B 2.5936 no 2_565
H64B H48C 2.9123 no 2_565
H67 C10 3.5016 no 1_655
H67 C44 3.5511 no .
H67 C45 3.5184 no .
H67 H3 3.3694 no 1_655
H67 H10B 3.2045 no 1_655
H67 H10C 2.9771 no 1_655
H67 H13B 3.0193 no 1_655
H67 H13C 3.4723 no 1_655
H67 H14B 3.0406 no 2_566
H67 H48A 3.1554 no .
H68 C44 3.5348 no .
H68 C45 3.0789 no .
H68 C48 3.4639 no .
H68 H29C 2.8246 no 2_565
H68 H30C 2.9443 no 2_565
H68 H45 2.6111 no .
H68 H48A 2.7619 no .
H69 C29 3.4451 no 2_565
H69 H28A 3.5955 no 1_545
H69 H28C 2.8978 no 2_565
H69 H29B 2.9924 no 1_545
H69 H29C 2.5595 no 2_565
H70 S2 3.1090 no 1_545
H70 C25 3.5756 no 1_545
H70 C26 3.4947 no 1_545
H70 H16 2.9289 no 1_545
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe2 Fe1 Fe3 Fe2 0.00(5) no . . .
Fe2 Fe1 Fe3 V1 68.55(7) no . . .
Fe2 Fe1 Fe3 S2 130.98(12) no . . .
Fe2 Fe1 Fe3 S3 -67.56(12) no . . .
Fe2 Fe1 Fe3 S4 31.28(8) no . . .
Fe2 Fe1 Fe3 N1 -131.65(16) no . . .
Fe3 Fe1 Fe2 Fe2 -2.5(3) no . . 2_565
Fe3 Fe1 Fe2 Fe3 0.00(5) no . . .
Fe3 Fe1 Fe2 V1 -70.08(9) no . . .
Fe3 Fe1 Fe2 S1 -131.09(10) no . . .
Fe3 Fe1 Fe2 S3 66.61(10) no . . .
Fe3 Fe1 Fe2 S4 -30.51(8) no . . .
Fe3 Fe1 Fe2 S4 132.03(14) no . . 2_565
Fe2 Fe1 S1 Fe2 -0.00(6) no . . .
Fe2 Fe1 S1 V1 -75.24(12) no . . .
S1 Fe1 Fe2 Fe2 128.6(3) no . . 2_565
S1 Fe1 Fe2 Fe3 131.09(15) no . . .
S1 Fe1 Fe2 V1 61.02(14) no . . .
S1 Fe1 Fe2 S1 0.00(12) no . . .
S1 Fe1 Fe2 S3 -162.30(14) no . . .
S1 Fe1 Fe2 S4 100.58(16) no . . .
S1 Fe1 Fe2 S4 -96.87(19) no . . 2_565
Fe2 Fe1 S2 Fe3 -39.03(8) no . . .
Fe2 Fe1 S2 V1 37.01(11) no . . .
S2 Fe1 Fe2 Fe2 33.9(3) no . . 2_565
S2 Fe1 Fe2 Fe3 36.33(11) no . . .
S2 Fe1 Fe2 V1 -33.74(11) no . . .
S2 Fe1 Fe2 S1 -94.76(14) no . . .
S2 Fe1 Fe2 S3 102.94(14) no . . .
S2 Fe1 Fe2 S4 5.82(12) no . . .
S2 Fe1 Fe2 S4 168.37(13) no . . 2_565
Fe2 Fe1 S3 Fe2 0.00(5) no . . .
Fe2 Fe1 S3 Fe3 71.35(15) no . . .
S3 Fe1 Fe2 Fe2 -69.1(3) no . . 2_565
S3 Fe1 Fe2 Fe3 -66.61(14) no . . .
S3 Fe1 Fe2 V1 -136.68(15) no . . .
S3 Fe1 Fe2 S1 162.30(15) no . . .
S3 Fe1 Fe2 S3 0.00(12) no . . .
S3 Fe1 Fe2 S4 -97.12(16) no . . .
S3 Fe1 Fe2 S4 65.43(18) no . . 2_565
Fe2 Fe1 S5 C35 58.0(4) no . . .
S5 Fe1 Fe2 Fe2 -160.3(3) no . . 2_565
S5 Fe1 Fe2 Fe3 -157.8(3) no . . .
S5 Fe1 Fe2 V1 132.1(3) no . . .
S5 Fe1 Fe2 S1 71.1(3) no . . .
S5 Fe1 Fe2 S3 -91.2(3) no . . .
S5 Fe1 Fe2 S4 171.7(3) no . . .
S5 Fe1 Fe2 S4 -25.8(4) no . . 2_565
Fe3 Fe1 S1 Fe2 38.98(11) no . . .
Fe3 Fe1 S1 V1 -36.26(9) no . . .
S1 Fe1 Fe3 Fe2 -36.57(10) no . . .
S1 Fe1 Fe3 V1 31.99(11) no . . .
S1 Fe1 Fe3 S2 94.42(16) no . . .
S1 Fe1 Fe3 S3 -104.13(16) no . . .
S1 Fe1 Fe3 S4 -5.29(12) no . . .
S1 Fe1 Fe3 N1 -168.21(15) no . . .
Fe3 Fe1 S2 Fe3 0.00(4) no . . .
Fe3 Fe1 S2 V1 76.04(8) no . . .
S2 Fe1 Fe3 Fe2 -130.98(14) no . . .
S2 Fe1 Fe3 V1 -62.43(11) no . . .
S2 Fe1 Fe3 S2 0.00(9) no . . .
S2 Fe1 Fe3 S3 161.45(11) no . . .
S2 Fe1 Fe3 S4 -99.70(17) no . . .
S2 Fe1 Fe3 N1 97.37(19) no . . .
Fe3 Fe1 S3 Fe2 -71.35(15) no . . .
Fe3 Fe1 S3 Fe3 0.00(4) no . . .
S3 Fe1 Fe3 Fe2 67.56(14) no . . .
S3 Fe1 Fe3 V1 136.12(12) no . . .
S3 Fe1 Fe3 S2 -161.45(10) no . . .
S3 Fe1 Fe3 S3 -0.00(9) no . . .
S3 Fe1 Fe3 S4 98.84(17) no . . .
S3 Fe1 Fe3 N1 -64.08(19) no . . .
Fe3 Fe1 S5 C35 -86.6(4) no . . .
S5 Fe1 Fe3 Fe2 161.9(3) no . . .
S5 Fe1 Fe3 V1 -129.6(3) no . . .
S5 Fe1 Fe3 S2 -67.1(3) no . . .
S5 Fe1 Fe3 S3 94.3(3) no . . .
S5 Fe1 Fe3 S4 -166.8(3) no . . .
S5 Fe1 Fe3 N1 30.3(4) no . . .
S1 Fe1 S2 Fe3 -91.21(11) no . . .
S1 Fe1 S2 V1 -15.17(12) no . . .
S2 Fe1 S1 Fe2 90.72(13) no . . .
S2 Fe1 S1 V1 15.48(11) no . . .
S1 Fe1 S3 Fe2 14.31(14) no . . .
S1 Fe1 S3 Fe3 85.65(18) no . . .
S3 Fe1 S1 Fe2 -14.75(15) no . . .
S3 Fe1 S1 V1 -89.99(17) no . . .
S1 Fe1 S5 C35 113.9(3) no . . .
S5 Fe1 S1 Fe2 -152.02(17) no . . .
S5 Fe1 S1 V1 132.74(16) no . . .
S2 Fe1 S3 Fe2 -86.16(16) no . . .
S2 Fe1 S3 Fe3 -14.81(9) no . . .
S3 Fe1 S2 Fe3 15.26(10) no . . .
S3 Fe1 S2 V1 91.30(11) no . . .
S2 Fe1 S5 C35 -137.17(19) no . . .
S5 Fe1 S2 Fe3 147.69(13) no . . .
S5 Fe1 S2 V1 -136.27(14) no . . .
S3 Fe1 S5 C35 -15.2(3) no . . .
S5 Fe1 S3 Fe2 148.25(18) no . . .
S5 Fe1 S3 Fe3 -140.40(18) no . . .
Fe1 Fe2 Fe2 Fe1 180(77379) no . 2_565 2_565
Fe1 Fe2 Fe2 Fe3 -177.8(3) no . 2_565 2_565
Fe1 Fe2 Fe2 V1 117.4(3) no . 2_565 2_565
Fe1 Fe2 Fe2 S1 66.4(3) no . 2_565 2_565
Fe1 Fe2 Fe2 S3 -123.0(3) no . 2_565 2_565
Fe1 Fe2 Fe2 S4 146.3(3) no . 2_565 2_565
Fe1 Fe2 Fe2 S4 -33.7(3) no . 2_565 .
Fe1 Fe2 Fe3 Fe1 0.00(5) no . . .
Fe1 Fe2 Fe3 V1 -80.42(13) no . . .
Fe1 Fe2 Fe3 S2 -38.14(9) no . . .
Fe1 Fe2 Fe3 S3 60.77(9) no . . .
Fe1 Fe2 Fe3 S4 -144.78(8) no . . .
Fe1 Fe2 Fe3 N1 137.51(15) no . . .
Fe1 Fe2 V1 Fe3 68.13(10) no . . .
Fe1 Fe2 V1 S1 -59.77(8) no . . .
Fe1 Fe2 V1 S2 31.16(8) no . . .
Fe1 Fe2 V1 S4 133.27(9) no . . .
Fe1 Fe2 V1 P1 -48.89(11) no . . .
Fe1 Fe2 V1 O1 -138.26(12) no . . .
Fe1 Fe2 V1 O2 108.23(15) no . . .
Fe1 Fe2 S1 Fe1 0.00(7) no . . .
Fe1 Fe2 S1 V1 89.42(18) no . . .
Fe1 Fe2 S3 Fe1 0.00(6) no . . .
Fe1 Fe2 S3 Fe3 -79.81(13) no . . .
Fe1 Fe2 S4 Fe2 168.32(8) no . . 2_565
Fe1 Fe2 S4 Fe3 32.93(10) no . . .
Fe1 Fe2 S4 V1 -46.82(10) no . . .
Fe1 Fe2 S4 Fe2 -162.72(14) no . 2_565 2_565
Fe1 Fe2 S4 Fe3 149.44(14) no . 2_565 2_565
Fe1 Fe2 S4 V1 -117.75(18) no . 2_565 2_565
Fe2 Fe2 Fe3 Fe1 179.15(7) no 2_565 . .
Fe2 Fe2 Fe3 V1 98.73(13) no 2_565 . .
Fe2 Fe2 Fe3 S2 141.02(10) no 2_565 . .
Fe2 Fe2 Fe3 S3 -120.07(10) no 2_565 . .
Fe2 Fe2 Fe3 S4 34.37(6) no 2_565 . .
Fe2 Fe2 Fe3 N1 -43.34(16) no 2_565 . .
Fe3 Fe2 Fe2 Fe1 177.8(2) no . 2_565 2_565
Fe3 Fe2 Fe2 Fe3 180(77379) no . 2_565 2_565
Fe3 Fe2 Fe2 V1 115.24(11) no . 2_565 2_565
Fe3 Fe2 Fe2 S1 64.19(14) no . 2_565 2_565
Fe3 Fe2 Fe2 S3 -125.15(10) no . 2_565 2_565
Fe3 Fe2 Fe2 S4 144.09(10) no . 2_565 2_565
Fe3 Fe2 Fe2 S4 -35.91(9) no . 2_565 .
Fe2 Fe2 V1 Fe3 -93.00(12) no 2_565 . .
Fe2 Fe2 V1 S1 139.09(9) no 2_565 . .
Fe2 Fe2 V1 S2 -129.98(9) no 2_565 . .
Fe2 Fe2 V1 S4 -27.86(6) no 2_565 . .
Fe2 Fe2 V1 P1 149.97(10) no 2_565 . .
Fe2 Fe2 V1 O1 60.60(12) no 2_565 . .
Fe2 Fe2 V1 O2 -52.91(15) no 2_565 . .
V1 Fe2 Fe2 Fe1 -117.4(3) no . 2_565 2_565
V1 Fe2 Fe2 Fe3 -115.24(11) no . 2_565 2_565
V1 Fe2 Fe2 V1 180(70454) no . 2_565 2_565
V1 Fe2 Fe2 S1 128.95(14) no . 2_565 2_565
V1 Fe2 Fe2 S3 -60.39(14) no . 2_565 2_565
V1 Fe2 Fe2 S4 -151.15(8) no . 2_565 2_565
V1 Fe2 Fe2 S4 28.85(6) no . 2_565 .
Fe2 Fe2 S1 Fe1 -157.28(13) no 2_565 . .
Fe2 Fe2 S1 V1 -67.9(2) no 2_565 . .
S1 Fe2 Fe2 Fe1 -66.4(3) no . 2_565 2_565
S1 Fe2 Fe2 Fe3 -64.19(18) no . 2_565 2_565
S1 Fe2 Fe2 V1 -128.95(18) no . 2_565 2_565
S1 Fe2 Fe2 S1 180(106733) no . 2_565 2_565
S1 Fe2 Fe2 S3 -9.3(2) no . 2_565 2_565
S1 Fe2 Fe2 S4 -100.10(19) no . 2_565 2_565
S1 Fe2 Fe2 S4 79.90(19) no . 2_565 .
Fe2 Fe2 S3 Fe1 158.52(10) no 2_565 . .
Fe2 Fe2 S3 Fe3 78.71(13) no 2_565 . .
S3 Fe2 Fe2 Fe1 123.0(3) no . 2_565 2_565
S3 Fe2 Fe2 Fe3 125.15(14) no . 2_565 2_565
S3 Fe2 Fe2 V1 60.39(17) no . 2_565 2_565
S3 Fe2 Fe2 S1 9.3(2) no . 2_565 2_565
S3 Fe2 Fe2 S3 180(89856) no . 2_565 2_565
S3 Fe2 Fe2 S4 89.24(16) no . 2_565 2_565
S3 Fe2 Fe2 S4 -90.76(16) no . 2_565 .
Fe2 Fe2 S4 Fe2 -0.00(6) no 2_565 . 2_565
Fe2 Fe2 S4 Fe3 -135.39(13) no 2_565 . .
Fe2 Fe2 S4 V1 144.87(10) no 2_565 . .
S4 Fe2 Fe2 Fe1 -146.3(3) no . 2_565 2_565
S4 Fe2 Fe2 Fe3 -144.09(13) no . 2_565 2_565
S4 Fe2 Fe2 V1 151.15(11) no . 2_565 2_565
S4 Fe2 Fe2 S1 100.10(16) no . 2_565 2_565
S4 Fe2 Fe2 S3 -89.24(15) no . 2_565 2_565
S4 Fe2 Fe2 S4 180(81935) no . 2_565 2_565
S4 Fe2 Fe2 S4 0.00(10) no . 2_565 .
Fe2 Fe2 S4 Fe2 -0.00(5) no 2_565 2_565 2_565
Fe2 Fe2 S4 Fe3 -47.84(14) no 2_565 2_565 2_565
Fe2 Fe2 S4 V1 44.97(14) no 2_565 2_565 2_565
S4 Fe2 Fe2 Fe1 33.7(3) no 2_565 2_565 2_565
S4 Fe2 Fe2 Fe3 35.91(11) no 2_565 2_565 2_565
S4 Fe2 Fe2 V1 -28.85(10) no 2_565 2_565 2_565
S4 Fe2 Fe2 S1 -79.90(16) no 2_565 2_565 2_565
S4 Fe2 Fe2 S3 90.76(14) no 2_565 2_565 2_565
S4 Fe2 Fe2 S4 -0.00(9) no 2_565 2_565 2_565
S4 Fe2 Fe2 S4 180(81935) no 2_565 2_565 .
Fe3 Fe2 V1 Fe3 -0.00(4) no . . .
Fe3 Fe2 V1 S1 -127.90(9) no . . .
Fe3 Fe2 V1 S2 -36.97(8) no . . .
Fe3 Fe2 V1 S4 65.14(10) no . . .
Fe3 Fe2 V1 P1 -117.02(12) no . . .
Fe3 Fe2 V1 O1 153.61(10) no . . .
Fe3 Fe2 V1 O2 40.09(13) no . . .
V1 Fe2 Fe3 Fe1 80.42(13) no . . .
V1 Fe2 Fe3 V1 -0.00(6) no . . .
V1 Fe2 Fe3 S2 42.29(8) no . . .
V1 Fe2 Fe3 S3 141.20(9) no . . .
V1 Fe2 Fe3 S4 -64.36(12) no . . .
V1 Fe2 Fe3 N1 -142.06(14) no . . .
Fe3 Fe2 S1 Fe1 -43.04(11) no . . .
Fe3 Fe2 S1 V1 46.38(11) no . . .
S1 Fe2 Fe3 Fe1 38.80(11) no . . .
S1 Fe2 Fe3 V1 -41.62(10) no . . .
S1 Fe2 Fe3 S2 0.67(11) no . . .
S1 Fe2 Fe3 S3 99.57(10) no . . .
S1 Fe2 Fe3 S4 -105.98(12) no . . .
S1 Fe2 Fe3 N1 176.31(13) no . . .
Fe3 Fe2 S3 Fe1 79.81(13) no . . .
Fe3 Fe2 S3 Fe3 0.00(6) no . . .
S3 Fe2 Fe3 Fe1 -60.77(11) no . . .
S3 Fe2 Fe3 V1 -141.20(12) no . . .
S3 Fe2 Fe3 S2 -98.91(11) no . . .
S3 Fe2 Fe3 S3 0.00(10) no . . .
S3 Fe2 Fe3 S4 154.45(12) no . . .
S3 Fe2 Fe3 N1 76.74(15) no . . .
Fe3 Fe2 S4 Fe2 135.39(13) no . . 2_565
Fe3 Fe2 S4 Fe3 -0.00(7) no . . .
Fe3 Fe2 S4 V1 -79.74(11) no . . .
S4 Fe2 Fe3 Fe1 144.78(11) no . . .
S4 Fe2 Fe3 V1 64.36(14) no . . .
S4 Fe2 Fe3 S2 106.65(12) no . . .
S4 Fe2 Fe3 S3 -154.45(12) no . . .
S4 Fe2 Fe3 S4 0.00(9) no . . .
S4 Fe2 Fe3 N1 -77.71(15) no . . .
Fe3 Fe2 S4 Fe2 -59.16(17) no . 2_565 2_565
Fe3 Fe2 S4 Fe3 -107.01(16) no . 2_565 2_565
Fe3 Fe2 S4 V1 -14.2(3) no . 2_565 2_565
S4 Fe2 Fe3 Fe1 -135.32(17) no 2_565 . .
S4 Fe2 Fe3 V1 144.25(15) no 2_565 . .
S4 Fe2 Fe3 S2 -173.46(13) no 2_565 . .
S4 Fe2 Fe3 S3 -74.55(15) no 2_565 . .
S4 Fe2 Fe3 S4 79.90(16) no 2_565 . .
S4 Fe2 Fe3 N1 2.2(3) no 2_565 . .
V1 Fe2 S1 Fe1 -89.42(17) no . . .
V1 Fe2 S1 V1 0.00(6) no . . .
S1 Fe2 V1 Fe3 127.90(10) no . . .
S1 Fe2 V1 S1 0.00(9) no . . .
S1 Fe2 V1 S2 90.93(11) no . . .
S1 Fe2 V1 S4 -166.96(9) no . . .
S1 Fe2 V1 P1 10.88(11) no . . .
S1 Fe2 V1 O1 -78.49(12) no . . .
S1 Fe2 V1 O2 167.99(15) no . . .
V1 Fe2 S3 Fe1 43.21(12) no . . .
V1 Fe2 S3 Fe3 -36.60(12) no . . .
S3 Fe2 V1 Fe3 33.29(11) no . . .
S3 Fe2 V1 S1 -94.61(13) no . . .
S3 Fe2 V1 S2 -3.69(12) no . . .
S3 Fe2 V1 S4 98.43(13) no . . .
S3 Fe2 V1 P1 -83.73(16) no . . .
S3 Fe2 V1 O1 -173.10(12) no . . .
S3 Fe2 V1 O2 73.38(17) no . . .
V1 Fe2 S4 Fe2 -144.87(10) no . . 2_565
V1 Fe2 S4 Fe3 79.74(11) no . . .
V1 Fe2 S4 V1 -0.00(5) no . . .
S4 Fe2 V1 Fe3 -65.14(11) no . . .
S4 Fe2 V1 S1 166.96(9) no . . .
S4 Fe2 V1 S2 -102.11(11) no . . .
S4 Fe2 V1 S4 0.00(7) no . . .
S4 Fe2 V1 P1 177.84(13) no . . .
S4 Fe2 V1 O1 88.47(12) no . . .
S4 Fe2 V1 O2 -25.05(13) no . . .
V1 Fe2 S4 Fe2 55.3(3) no . 2_565 2_565
V1 Fe2 S4 Fe3 7.4(3) no . 2_565 2_565
V1 Fe2 S4 V1 100.2(2) no . 2_565 2_565
S4 Fe2 V1 Fe3 -136.6(2) no 2_565 . .
S4 Fe2 V1 S1 95.5(2) no 2_565 . .
S4 Fe2 V1 S2 -173.60(19) no 2_565 . .
S4 Fe2 V1 S4 -71.5(2) no 2_565 . .
S4 Fe2 V1 P1 106.3(2) no 2_565 . .
S4 Fe2 V1 O1 17.0(3) no 2_565 . .
S4 Fe2 V1 O2 -96.5(3) no 2_565 . .
S1 Fe2 S3 Fe1 -14.81(15) no . . .
S1 Fe2 S3 Fe3 -94.62(14) no . . .
S3 Fe2 S1 Fe1 14.29(14) no . . .
S3 Fe2 S1 V1 103.71(18) no . . .
S1 Fe2 S4 Fe2 -133.47(11) no . . 2_565
S1 Fe2 S4 Fe3 91.14(12) no . . .
S1 Fe2 S4 V1 11.40(9) no . . .
S4 Fe2 S1 Fe1 -100.80(17) no . . .
S4 Fe2 S1 V1 -11.38(9) no . . .
S1 Fe2 S4 Fe2 127.52(14) no . 2_565 2_565
S1 Fe2 S4 Fe3 79.68(19) no . 2_565 2_565
S1 Fe2 S4 V1 172.49(13) no . 2_565 2_565
S4 Fe2 S1 Fe1 132.34(14) no 2_565 . .
S4 Fe2 S1 V1 -138.24(13) no 2_565 . .
S3 Fe2 S4 Fe2 113.42(14) no . . 2_565
S3 Fe2 S4 Fe3 -21.96(11) no . . .
S3 Fe2 S4 V1 -101.71(14) no . . .
S4 Fe2 S3 Fe1 101.81(16) no . . .
S4 Fe2 S3 Fe3 22.00(11) no . . .
S3 Fe2 S4 Fe2 -114.88(16) no . 2_565 2_565
S3 Fe2 S4 Fe3 -162.72(15) no . 2_565 2_565
S3 Fe2 S4 V1 -69.91(19) no . 2_565 2_565
S4 Fe2 S3 Fe1 -142.80(12) no 2_565 . .
S4 Fe2 S3 Fe3 137.39(14) no 2_565 . .
S4 Fe2 S4 Fe2 0.00(11) no . 2_565 2_565
S4 Fe2 S4 Fe3 -47.84(19) no . 2_565 2_565
S4 Fe2 S4 V1 44.97(19) no . 2_565 2_565
S4 Fe2 S4 Fe2 0.00(11) no 2_565 . 2_565
S4 Fe2 S4 Fe3 -135.39(12) no 2_565 . .
S4 Fe2 S4 V1 144.87(11) no 2_565 . .
Fe1 Fe3 V1 Fe2 -67.70(6) no . . .
Fe1 Fe3 V1 S1 -30.48(7) no . . .
Fe1 Fe3 V1 S2 59.34(10) no . . .
Fe1 Fe3 V1 S4 -136.08(11) no . . .
Fe1 Fe3 V1 P1 54.27(15) no . . .
Fe1 Fe3 V1 O1 -120.8(3) no . . .
Fe1 Fe3 V1 O2 134.30(8) no . . .
Fe1 Fe3 S2 Fe1 0.00(6) no . . .
Fe1 Fe3 S2 V1 -88.04(16) no . . .
Fe1 Fe3 S3 Fe1 -0.00(5) no . . .
Fe1 Fe3 S3 Fe2 78.42(10) no . . .
Fe1 Fe3 S4 Fe2 -32.66(9) no . . .
Fe1 Fe3 S4 Fe2 -82.77(18) no . . 2_565
Fe1 Fe3 S4 V1 43.78(13) no . . .
Fe1 Fe3 N1 C59 -156.3(4) no . . .
Fe1 Fe3 N1 C60 -26.5(13) no . . .
Fe2 Fe3 V1 Fe2 -0.00(6) no . . .
Fe2 Fe3 V1 S1 37.21(7) no . . .
Fe2 Fe3 V1 S2 127.04(12) no . . .
Fe2 Fe3 V1 S4 -68.38(10) no . . .
Fe2 Fe3 V1 P1 121.96(16) no . . .
Fe2 Fe3 V1 O1 -53.2(3) no . . .
Fe2 Fe3 V1 O2 -158.00(8) no . . .
Fe2 Fe3 S2 Fe1 42.31(11) no . . .
Fe2 Fe3 S2 V1 -45.73(11) no . . .
Fe2 Fe3 S3 Fe1 -78.42(10) no . . .
Fe2 Fe3 S3 Fe2 0.00(4) no . . .
Fe2 Fe3 S4 Fe2 -0.00(5) no . . .
Fe2 Fe3 S4 Fe2 -50.11(15) no . . 2_565
Fe2 Fe3 S4 V1 76.44(11) no . . .
Fe2 Fe3 N1 C59 99.3(9) no . . .
Fe2 Fe3 N1 C60 -130.9(6) no . . .
V1 Fe3 S2 Fe1 88.04(16) no . . .
V1 Fe3 S2 V1 0.00(6) no . . .
S2 Fe3 V1 Fe2 -127.04(16) no . . .
S2 Fe3 V1 S1 -89.83(18) no . . .
S2 Fe3 V1 S2 -0.00(13) no . . .
S2 Fe3 V1 S4 164.58(15) no . . .
S2 Fe3 V1 P1 -5.07(16) no . . .
S2 Fe3 V1 O1 179.8(3) no . . .
S2 Fe3 V1 O2 74.96(18) no . . .
V1 Fe3 S3 Fe1 -42.91(10) no . . .
V1 Fe3 S3 Fe2 35.51(8) no . . .
S3 Fe3 V1 Fe2 -33.01(9) no . . .
S3 Fe3 V1 S1 4.20(9) no . . .
S3 Fe3 V1 S2 94.03(16) no . . .
S3 Fe3 V1 S4 -101.39(15) no . . .
S3 Fe3 V1 P1 88.95(19) no . . .
S3 Fe3 V1 O1 -86.2(3) no . . .
S3 Fe3 V1 O2 168.98(8) no . . .
V1 Fe3 S4 Fe2 -76.44(12) no . . .
V1 Fe3 S4 Fe2 -126.54(18) no . . 2_565
V1 Fe3 S4 V1 -0.00(6) no . . .
S4 Fe3 V1 Fe2 68.38(14) no . . .
S4 Fe3 V1 S1 105.59(17) no . . .
S4 Fe3 V1 S2 -164.58(13) no . . .
S4 Fe3 V1 S4 -0.00(11) no . . .
S4 Fe3 V1 P1 -169.65(17) no . . .
S4 Fe3 V1 O1 15.2(2) no . . .
S4 Fe3 V1 O2 -89.62(17) no . . .
V1 Fe3 N1 C59 -10.4(11) no . . .
V1 Fe3 N1 C60 119.4(7) no . . .
N1 Fe3 V1 Fe2 133.8(5) no . . .
N1 Fe3 V1 S1 171.0(5) no . . .
N1 Fe3 V1 S2 -99.2(5) no . . .
N1 Fe3 V1 S4 65.4(5) no . . .
N1 Fe3 V1 P1 -104.2(5) no . . .
N1 Fe3 V1 O1 80.6(6) no . . .
N1 Fe3 V1 O2 -24.2(5) no . . .
S2 Fe3 S3 Fe1 15.24(11) no . . .
S2 Fe3 S3 Fe2 93.66(13) no . . .
S3 Fe3 S2 Fe1 -14.79(10) no . . .
S3 Fe3 S2 V1 -102.83(17) no . . .
S2 Fe3 S4 Fe2 -89.97(17) no . . .
S2 Fe3 S4 Fe2 -140.07(16) no . . 2_565
S2 Fe3 S4 V1 -13.53(14) no . . .
S4 Fe3 S2 Fe1 101.39(17) no . . .
S4 Fe3 S2 V1 13.35(14) no . . .
S2 Fe3 N1 C59 -85.7(7) no . . .
S2 Fe3 N1 C60 44.1(10) no . . .
N1 Fe3 S2 Fe1 -134.2(5) no . . .
N1 Fe3 S2 V1 137.8(5) no . . .
S3 Fe3 S4 Fe2 22.22(12) no . . .
S3 Fe3 S4 Fe2 -27.9(2) no . . 2_565
S3 Fe3 S4 V1 98.66(13) no . . .
S4 Fe3 S3 Fe1 -101.11(12) no . . .
S4 Fe3 S3 Fe2 -22.69(12) no . . .
S3 Fe3 N1 C59 156.5(6) no . . .
S3 Fe3 N1 C60 -73.7(9) no . . .
N1 Fe3 S3 Fe1 145.0(3) no . . .
N1 Fe3 S3 Fe2 -136.6(3) no . . .
S4 Fe3 N1 C59 40.3(8) no . . .
S4 Fe3 N1 C60 170.1(7) no . . .
N1 Fe3 S4 Fe2 136.6(4) no . . .
N1 Fe3 S4 Fe2 86.5(5) no . . 2_565
N1 Fe3 S4 V1 -147.0(4) no . . .
Fe2 V1 S1 Fe1 74.30(11) no . . .
Fe2 V1 S1 Fe2 0.00(3) no . . .
Fe2 V1 S2 Fe1 -35.56(11) no . . .
Fe2 V1 S2 Fe3 40.32(9) no . . .
Fe2 V1 S4 Fe2 0.00(4) no . . .
Fe2 V1 S4 Fe2 45.06(15) no . . 2_565
Fe2 V1 S4 Fe3 -70.17(15) no . . .
Fe2 V1 P1 C6 -97.7(2) no . . .
Fe2 V1 P1 C15 27.8(3) no . . .
Fe2 V1 P1 C26 153.66(11) no . . .
Fe2 V1 O1 C1 138.0(6) no . . .
Fe2 V1 O2 C21 -148.3(4) no . . .
Fe3 V1 S1 Fe1 34.54(9) no . . .
Fe3 V1 S1 Fe2 -39.76(8) no . . .
Fe3 V1 S2 Fe1 -75.88(13) no . . .
Fe3 V1 S2 Fe3 -0.00(8) no . . .
Fe3 V1 S4 Fe2 70.17(15) no . . .
Fe3 V1 S4 Fe2 115.2(2) no . . 2_565
Fe3 V1 S4 Fe3 -0.00(5) no . . .
Fe3 V1 P1 C6 -176.08(13) no . . .
Fe3 V1 P1 C15 -50.6(3) no . . .
Fe3 V1 P1 C26 75.3(3) no . . .
Fe3 V1 O1 C1 179.8(3) no . . .
Fe3 V1 O2 C21 -116.6(6) no . . .
S1 V1 S2 Fe1 14.47(11) no . . .
S1 V1 S2 Fe3 90.35(14) no . . .
S2 V1 S1 Fe1 -14.34(11) no . . .
S2 V1 S1 Fe2 -88.64(12) no . . .
S1 V1 S4 Fe2 -10.20(9) no . . .
S1 V1 S4 Fe2 34.86(18) no . . 2_565
S1 V1 S4 Fe3 -80.37(16) no . . .
S4 V1 S1 Fe1 84.96(12) no . . .
S4 V1 S1 Fe2 10.66(9) no . . .
S1 V1 P1 C6 -89.4(2) no . . .
S1 V1 P1 C15 36.1(2) no . . .
S1 V1 P1 C26 162.00(12) no . . .
P1 V1 S1 Fe1 -98.07(12) no . . .
P1 V1 S1 Fe2 -172.37(9) no . . .
S1 V1 O1 C1 89.3(7) no . . .
O1 V1 S1 Fe1 -178.2(2) no . . .
O1 V1 S1 Fe2 107.5(2) no . . .
S2 V1 S4 Fe2 81.88(18) no . . .
S2 V1 S4 Fe2 126.94(18) no . . 2_565
S2 V1 S4 Fe3 11.70(12) no . . .
S4 V1 S2 Fe1 -88.03(14) no . . .
S4 V1 S2 Fe3 -12.15(13) no . . .
S2 V1 P1 C6 -179.93(18) no . . .
S2 V1 P1 C15 -54.4(3) no . . .
S2 V1 P1 C26 71.48(18) no . . .
P1 V1 S2 Fe1 100.36(15) no . . .
P1 V1 S2 Fe3 176.24(14) no . . .
S2 V1 O2 C21 -69.5(5) no . . .
O2 V1 S2 Fe1 178.9(3) no . . .
O2 V1 S2 Fe3 -105.2(3) no . . .
S4 V1 O1 C1 -168.3(6) no . . .
O1 V1 S4 Fe2 -101.6(3) no . . .
O1 V1 S4 Fe2 -56.5(4) no . . 2_565
O1 V1 S4 Fe3 -171.8(3) no . . .
S4 V1 O2 C21 -168.2(5) no . . .
O2 V1 S4 Fe2 165.8(2) no . . .
O2 V1 S4 Fe2 -149.1(3) no . . 2_565
O2 V1 S4 Fe3 95.6(3) no . . .
P1 V1 O1 C1 3.4(6) no . . .
O1 V1 P1 C6 1.2(3) no . . .
O1 V1 P1 C15 126.7(4) no . . .
O1 V1 P1 C26 -107.4(3) no . . .
P1 V1 O2 C21 15.4(5) no . . .
O2 V1 P1 C6 95.5(3) no . . .
O2 V1 P1 C15 -139.0(3) no . . .
O2 V1 P1 C26 -13.1(2) no . . .
O1 V1 O2 C21 94.9(6) no . . .
O2 V1 O1 C1 -74.0(7) no . . .
Fe1 S5 C35 C36 -78.9(10) no . . .
Fe1 S5 C35 C40 105.4(8) no . . .
V1 P1 C6 C1 -5.2(9) no . . .
V1 P1 C6 C5 -176.6(10) no . . .
V1 P1 C15 C16 82.7(14) no . . .
V1 P1 C15 C20 -89.3(9) no . . .
V1 P1 C26 C21 12.9(6) no . . .
V1 P1 C26 C25 -171.7(7) no . . .
C6 P1 C15 C16 -155.7(11) no . . .
C6 P1 C15 C20 32.2(12) no . . .
C15 P1 C6 C1 -141.3(9) no . . .
C15 P1 C6 C5 47.3(13) no . . .
C6 P1 C26 C21 -91.5(7) no . . .
C6 P1 C26 C25 83.9(8) no . . .
C26 P1 C6 C1 99.1(9) no . . .
C26 P1 C6 C5 -72.3(12) no . . .
C15 P1 C26 C21 149.1(7) no . . .
C15 P1 C26 C25 -35.4(10) no . . .
C26 P1 C15 C16 -39.0(14) no . . .
C26 P1 C15 C20 149.0(9) no . . .
V1 O1 C1 C2 171.1(7) no . . .
V1 O1 C1 C6 -8.4(16) no . . .
V1 O2 C21 C22 172.1(5) no . . .
V1 O2 C21 C26 -10.7(12) no . . .
C61 O3 C64 C63 4(3) no . . .
C64 O3 C61 C62 -22(3) no . . .
O1 C1 C2 C3 178.2(11) no . . .
O1 C1 C2 C7 -1.4(19) no . . .
O1 C1 C6 P1 8.5(17) no . . .
O1 C1 C6 C5 -179.6(11) no . . .
C2 C1 C6 P1 -171.0(11) no . . .
C2 C1 C6 C5 1(2) no . . .
C6 C1 C2 C3 -2.3(19) no . . .
C6 C1 C2 C7 178.1(11) no . . .
C1 C2 C3 C4 4(3) no . . .
C1 C2 C7 C8 62.5(16) no . . .
C1 C2 C7 C9 -56.3(16) no . . .
C1 C2 C7 C10 -176.1(11) no . . .
C3 C2 C7 C8 -117.1(14) no . . .
C3 C2 C7 C9 124.1(13) no . . .
C3 C2 C7 C10 4.3(19) no . . .
C7 C2 C3 C4 -176.8(12) no . . .
C2 C3 C4 C5 -3(3) no . . .
C2 C3 C4 C11 178.4(13) no . . .
C3 C4 C5 C6 2(3) no . . .
C3 C4 C11 C12 -125.0(15) no . . .
C3 C4 C11 C13 -14(3) no . . .
C3 C4 C11 C14 117.2(16) no . . .
C5 C4 C11 C12 56.7(19) no . . .
C5 C4 C11 C13 167.5(14) no . . .
C5 C4 C11 C14 -61(2) no . . .
C11 C4 C5 C6 -180.0(14) no . . .
C4 C5 C6 P1 170.1(13) no . . .
C4 C5 C6 C1 -1(3) no . . .
P1 C15 C16 C17 -170.9(10) no . . .
P1 C15 C20 C19 175.6(12) no . . .
C16 C15 C20 C19 3(3) no . . .
C20 C15 C16 C17 1(3) no . . .
C15 C16 C17 C18 -6(3) no . . .
C16 C17 C18 C19 9(4) no . . .
C17 C18 C19 C20 -6(5) no . . .
C18 C19 C20 C15 -1(4) no . . .
O2 C21 C22 C23 179.8(8) no . . .
O2 C21 C22 C27 -0.5(14) no . . .
O2 C21 C26 P1 -5.0(11) no . . .
O2 C21 C26 C25 179.4(8) no . . .
C22 C21 C26 P1 172.2(8) no . . .
C22 C21 C26 C25 -3.4(14) no . . .
C26 C21 C22 C23 2.6(13) no . . .
C26 C21 C22 C27 -177.7(8) no . . .
C21 C22 C23 C24 -2.2(15) no . . .
C21 C22 C27 C28 -178.1(8) no . . .
C21 C22 C27 C29 -57.2(12) no . . .
C21 C22 C27 C30 60.9(14) no . . .
C23 C22 C27 C28 1.6(14) no . . .
C23 C22 C27 C29 122.4(11) no . . .
C23 C22 C27 C30 -119.5(11) no . . .
C27 C22 C23 C24 178.1(9) no . . .
C22 C23 C24 C25 2.2(17) no . . .
C22 C23 C24 C31 -178.0(9) no . . .
C23 C24 C25 C26 -2.6(16) no . . .
C23 C24 C31 C32 123.3(12) no . . .
C23 C24 C31 C33 6.6(17) no . . .
C23 C24 C31 C34 -121.2(13) no . . .
C25 C24 C31 C32 -56.9(14) no . . .
C25 C24 C31 C33 -173.6(10) no . . .
C25 C24 C31 C34 58.6(16) no . . .
C31 C24 C25 C26 177.6(10) no . . .
C24 C25 C26 P1 -171.6(9) no . . .
C24 C25 C26 C21 3.3(16) no . . .
S5 C35 C36 C37 -174.6(8) no . . .
S5 C35 C36 C41 7.6(16) no . . .
S5 C35 C40 C39 174.7(8) no . . .
S5 C35 C40 C50 -12.8(16) no . . .
C36 C35 C40 C39 -1.1(18) no . . .
C36 C35 C40 C50 171.5(10) no . . .
C40 C35 C36 C37 1.0(17) no . . .
C40 C35 C36 C41 -176.8(11) no . . .
C35 C36 C37 C38 3(2) no . . .
C35 C36 C41 C42 -76(2) no . . .
C35 C36 C41 C46 107.8(17) no . . .
C37 C36 C41 C42 106.8(18) no . . .
C37 C36 C41 C46 -70(2) no . . .
C41 C36 C37 C38 -179.0(13) no . . .
C36 C37 C38 C39 -7(3) no . . .
C37 C38 C39 C40 7(3) no . . .
C38 C39 C40 C35 -3(2) no . . .
C38 C39 C40 C50 -175.6(13) no . . .
C35 C40 C50 C51 81.1(15) no . . .
C35 C40 C50 C55 -100.0(15) no . . .
C39 C40 C50 C51 -106.5(16) no . . .
C39 C40 C50 C55 72.4(15) no . . .
C36 C41 C42 C43 -178.1(17) no . . .
C36 C41 C42 C47 2(4) no . . .
C36 C41 C46 C45 178.3(16) no . . .
C36 C41 C46 C49 -0(3) no . . .
C42 C41 C46 C45 2(3) no . . .
C42 C41 C46 C49 -176.6(19) no . . .
C46 C41 C42 C43 -2(4) no . . .
C46 C41 C42 C47 178.6(18) no . . .
C41 C42 C43 C44 0(4) no . . .
C47 C42 C43 C44 -180(3) no . . .
C42 C43 C44 C45 1(5) no . . .
C42 C43 C44 C48 173(3) no . . .
C43 C44 C45 C46 -0(5) no . . .
C48 C44 C45 C46 -172(3) no . . .
C44 C45 C46 C41 -1(4) no . . .
C44 C45 C46 C49 178(3) no . . .
C40 C50 C51 C52 -178.9(11) no . . .
C40 C50 C51 C56 1.9(18) no . . .
C40 C50 C55 C54 179.0(10) no . . .
C40 C50 C55 C57 2.3(18) no . . .
C51 C50 C55 C54 -2.0(18) no . . .
C51 C50 C55 C57 -178.8(11) no . . .
C55 C50 C51 C52 2.2(18) no . . .
C55 C50 C51 C56 -177.0(10) no . . .
C50 C51 C52 C53 -2(2) no . . .
C56 C51 C52 C53 177.5(13) no . . .
C51 C52 C53 C54 1(3) no . . .
C51 C52 C53 C58 -169.9(13) no . . .
C51 C52 C53 C58A 160.2(14) no . . .
C52 C53 C54 C55 -1(3) no . . .
C52 C53 C58 C58A -138(4) no . . .
C52 C53 C58A C58 57(7) no . . .
C54 C53 C58 C58A 55(7) no . . .
C58 C53 C54 C55 166(5) no . . .
C54 C53 C58A C58 -143(4) no . . .
C58A C53 C54 C55 -164(4) no . . .
C58 C53 C58A C58 0(5) no . . .
C58A C53 C58 C58A 0(6) no . . .
C53 C54 C55 C50 1(3) no . . .
C53 C54 C55 C57 178.3(14) no . . .
C53 C58 C58A C53 -0.0(11) no . . .
O3 C61 C62 C63 34(4) no . . .
C61 C62 C63 C64 -32(5) no . . .
C62 C63 C64 O3 17(5) no . . .
C66 C65 C70 C69 -2(4) no . . .
C70 C65 C66 C67 2(4) no . . .
C70 C65 C66 C71A -141(3) no . . .
C71 C65 C66 C67 179(4) no . . .
C71 C65 C66 C71A 35(5) no . . .
C71 C65 C70 C69 -176(7) no . . .
C65 C66 C67 C68 -2(5) no . . .
C71A C66 C67 C68 148(5) no . . .
C66 C67 C68 C69 2(5) no . . .
C67 C68 C69 C70 -2(5) no . . .
C68 C69 C70 C65 2(5) no . . .
