#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/64/4336439.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_4336439
loop_
_publ_author_name
'Tamaki Terada'
'Kiyohisa Hirabayashi'
'Dong Liu'
'Tomohiko Nakamura'
'Takuya Wakimoto'
'Tsuyoshi Matsumoto'
'Kazuyuki Tatsumi'
_publ_section_title
;
 [3:1] Site-Differentiated [4Fe-4S] Clusters Having One Carboxylate and
 Three Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11997
_journal_page_last               12004
_journal_paper_doi               10.1021/ic4017596
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90.50 H86.50 Fe4 N O5 P2 S7'
_chemical_formula_sum            'C90.5 H86.5 Fe4 N O5 P2 S7'
_chemical_formula_weight         1777.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.578(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.208(3)
_cell_length_b                   14.108(2)
_cell_length_c                   28.139(4)
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     8419(2)
_computing_cell_refinement       'CrystalClear 2.0 r4'
_computing_data_collection       'CrystalClear 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear 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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            101389
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             3690.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         19266
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0690P)²+7.2956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                14793
_reflns_number_total             19266
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic4017596_si_002_2.cif
_cod_data_source_block           '[PPh4]2[Fe4S4(OCOCCH)(TempS3)]_cluster4'
_cod_original_formula_sum        'C90.50 H86.50 Fe4 N O5 P2 S7'
_cod_database_code               4336439
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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 0.24087(2) 0.38747(3) 0.769834(16) 0.03905(12) Uani 1.0 4 d .
Fe2 Fe 0.19394(2) 0.23522(3) 0.721449(16) 0.03708(12) Uani 1.0 4 d .
Fe3 Fe 0.32144(2) 0.24939(3) 0.736643(16) 0.03628(12) Uani 1.0 4 d .
Fe4 Fe 0.26093(2) 0.37162(3) 0.674568(15) 0.03469(11) Uani 1.0 4 d .
S1 S 0.24528(4) 0.23744(6) 0.79468(3) 0.04181(19) Uani 1.0 4 d .
S2 S 0.33582(4) 0.40754(6) 0.73213(3) 0.03968(18) Uani 1.0 4 d .
S3 S 0.16471(4) 0.38569(6) 0.71077(3) 0.03969(18) Uani 1.0 4 d .
S4 S 0.27126(4) 0.21463(6) 0.66548(3) 0.03621(17) Uani 1.0 4 d .
S5 S 0.11729(5) 0.12640(7) 0.72938(4) 0.0524(3) Uani 1.0 4 d .
S6 S 0.40298(5) 0.15606(7) 0.75992(3) 0.0492(3) Uani 1.0 4 d .
S7 S 0.26267(5) 0.48168(6) 0.61532(3) 0.0450(2) Uani 1.0 4 d .
P1 P 0.62462(4) 0.27833(6) 0.67522(3) 0.03653(18) Uani 1.0 4 d .
P2 P 0.05358(4) 0.60514(6) 0.58585(3) 0.03719(18) Uani 1.0 4 d .
O1 O 0.04566(12) -0.0650(2) 0.54926(10) 0.0587(7) Uani 1.0 4 d .
O2 O 0.51756(12) -0.11482(18) 0.62431(9) 0.0480(6) Uani 1.0 4 d .
O3 O 0.32825(13) 0.34182(18) 0.42323(8) 0.0495(6) Uani 1.0 4 d .
O4 O 0.22377(13) 0.49953(19) 0.80865(10) 0.0563(7) Uani 1.0 4 d .
O5 O 0.13419(15) 0.4456(3) 0.83960(11) 0.0688(8) Uani 1.0 4 d .
N1 N -0.0622(3) 0.3799(4) 0.70604(19) 0.0975(16) Uani 1.0 4 d .
C1 C 0.09668(16) 0.0801(3) 0.67261(13) 0.0444(8) Uani 1.0 4 d .
C2 C 0.03350(18) 0.0670(3) 0.66206(16) 0.0557(10) Uani 1.0 4 d .
C3 C 0.01478(18) 0.0205(3) 0.62101(16) 0.0574(10) Uani 1.0 4 d .
C4 C 0.05933(16) -0.0129(3) 0.58961(14) 0.0476(9) Uani 1.0 4 d .
C5 C 0.12398(15) 0.0037(3) 0.59829(12) 0.0396(7) Uani 1.0 4 d .
C6 C 0.14066(15) 0.0496(3) 0.63944(12) 0.0399(7) Uani 1.0 4 d .
C7 C 0.43552(15) 0.0791(3) 0.71697(11) 0.0372(7) Uani 1.0 4 d .
C8 C 0.49339(16) 0.0381(3) 0.72899(12) 0.0434(8) Uani 1.0 4 d .
C9 C 0.52163(17) -0.0261(3) 0.69887(13) 0.0467(8) Uani 1.0 4 d .
C10 C 0.49305(15) -0.0509(3) 0.65611(11) 0.0382(7) Uani 1.0 4 d .
C11 C 0.43554(14) -0.0094(3) 0.64290(11) 0.0358(7) Uani 1.0 4 d .
C12 C 0.40744(14) 0.0546(3) 0.67372(11) 0.0360(7) Uani 1.0 4 d .
C13 C 0.28388(15) 0.4365(3) 0.55916(11) 0.0362(7) Uani 1.0 4 d .
C14 C 0.29415(17) 0.5022(3) 0.52363(12) 0.0441(8) Uani 1.0 4 d .
C15 C 0.30862(19) 0.4738(3) 0.47740(13) 0.0497(9) Uani 1.0 4 d .
C16 C 0.31370(16) 0.3782(3) 0.46722(11) 0.0416(8) Uani 1.0 4 d .
C17 C 0.30403(15) 0.3098(3) 0.50262(11) 0.0356(7) Uani 1.0 4 d .
C18 C 0.28885(15) 0.3401(3) 0.54814(11) 0.0373(7) Uani 1.0 4 d .
C19 C -0.0193(2) -0.0842(4) 0.53944(19) 0.0708(14) Uani 1.0 4 d .
C20 C 0.57509(18) -0.1609(3) 0.63803(15) 0.0553(10) Uani 1.0 4 d .
C21 C 0.3437(3) 0.4069(3) 0.38685(13) 0.0655(12) Uani 1.0 4 d .
C22 C 0.17119(16) -0.0379(3) 0.56396(13) 0.0454(8) Uani 1.0 4 d .
C23 C 0.40701(16) -0.0376(3) 0.59575(12) 0.0442(8) Uani 1.0 4 d .
C24 C 0.31140(18) 0.2077(3) 0.48812(12) 0.0448(8) Uani 1.0 4 d .
C25 C 0.23558(15) 0.0103(3) 0.56107(11) 0.0356(7) Uani 1.0 4 d .
C26 C 0.28843(15) -0.0275(3) 0.58500(11) 0.0361(7) Uani 1.0 4 d .
C27 C 0.34839(15) 0.0129(3) 0.57746(11) 0.0372(7) Uani 1.0 4 d .
C28 C 0.35471(15) 0.0940(3) 0.54972(11) 0.0377(7) Uani 1.0 4 d .
C29 C 0.30197(16) 0.1302(3) 0.52511(11) 0.0374(7) Uani 1.0 4 d .
C30 C 0.24270(15) 0.0891(3) 0.53083(11) 0.0359(7) Uani 1.0 4 d .
C31 C 0.28105(18) -0.1128(3) 0.61726(13) 0.0461(8) Uani 1.0 4 d .
C32 C 0.2836(3) -0.2077(3) 0.59064(16) 0.0586(11) Uani 1.0 4 d .
C33 C 0.41857(18) 0.1412(3) 0.54373(14) 0.0516(9) Uani 1.0 4 d .
C34 C 0.4555(3) 0.1061(4) 0.50048(17) 0.0707(13) Uani 1.0 4 d .
C35 C 0.18719(18) 0.1248(3) 0.50167(12) 0.0469(9) Uani 1.0 4 d .
C36 C 0.18198(19) 0.0752(4) 0.45347(13) 0.0573(10) Uani 1.0 4 d .
C37 C 0.69006(16) 0.3591(3) 0.67734(12) 0.0403(7) Uani 1.0 4 d .
C38 C 0.69485(19) 0.4203(3) 0.71565(14) 0.0490(9) Uani 1.0 4 d .
C39 C 0.7470(2) 0.4788(3) 0.72000(16) 0.0589(11) Uani 1.0 4 d .
C40 C 0.7935(2) 0.4758(3) 0.68707(18) 0.0649(12) Uani 1.0 4 d .
C41 C 0.7891(2) 0.4162(3) 0.64903(19) 0.0664(12) Uani 1.0 4 d .
C42 C 0.73714(18) 0.3570(3) 0.64360(15) 0.0526(9) Uani 1.0 4 d .
C43 C 0.62183(16) 0.2277(3) 0.73327(12) 0.0388(7) Uani 1.0 4 d .
C44 C 0.67519(18) 0.1809(3) 0.75099(13) 0.0487(9) Uani 1.0 4 d .
C45 C 0.6755(2) 0.1493(3) 0.79731(14) 0.0546(10) Uani 1.0 4 d .
C46 C 0.6252(2) 0.1654(3) 0.82644(13) 0.0530(10) Uani 1.0 4 d .
C47 C 0.5736(2) 0.2146(3) 0.80952(14) 0.0570(10) Uani 1.0 4 d .
C48 C 0.57089(18) 0.2450(3) 0.76266(12) 0.0477(9) Uani 1.0 4 d .
C49 C 0.55168(16) 0.3366(3) 0.66140(11) 0.0403(7) Uani 1.0 4 d .
C50 C 0.54699(18) 0.4343(3) 0.66186(13) 0.0469(8) Uani 1.0 4 d .
C51 C 0.4898(2) 0.4764(3) 0.64840(15) 0.0581(10) Uani 1.0 4 d .
C52 C 0.43902(19) 0.4214(4) 0.63595(14) 0.0586(11) Uani 1.0 4 d .
C53 C 0.44309(18) 0.3249(4) 0.63721(14) 0.0579(10) Uani 1.0 4 d .
C54 C 0.49953(17) 0.2805(3) 0.64963(14) 0.0504(9) Uani 1.0 4 d .
C55 C 0.63792(16) 0.1947(3) 0.62833(12) 0.0428(8) Uani 1.0 4 d .
C56 C 0.6610(2) 0.1049(3) 0.63624(15) 0.0542(10) Uani 1.0 4 d .
C57 C 0.6753(3) 0.0473(4) 0.59747(18) 0.0699(13) Uani 1.0 4 d .
C58 C 0.6659(3) 0.0783(4) 0.55192(17) 0.0700(13) Uani 1.0 4 d .
C59 C 0.6419(3) 0.1674(4) 0.54394(15) 0.0706(13) Uani 1.0 4 d .
C60 C 0.6276(2) 0.2264(4) 0.58212(14) 0.0598(11) Uani 1.0 4 d .
C61 C 0.08640(16) 0.6565(3) 0.53313(12) 0.0414(8) Uani 1.0 4 d .
C62 C 0.0483(2) 0.6948(3) 0.49753(14) 0.0539(9) Uani 1.0 4 d .
C63 C 0.0771(3) 0.7400(4) 0.45902(16) 0.0681(12) Uani 1.0 4 d .
C64 C 0.1415(3) 0.7442(4) 0.45631(15) 0.0665(12) Uani 1.0 4 d .
C65 C 0.1788(2) 0.7053(4) 0.49096(15) 0.0654(12) Uani 1.0 4 d .
C66 C 0.15165(19) 0.6623(3) 0.52988(14) 0.0537(9) Uani 1.0 4 d .
C67 C -0.02986(16) 0.6283(3) 0.58908(12) 0.0408(7) Uani 1.0 4 d .
C68 C -0.07180(19) 0.5757(3) 0.56178(14) 0.0553(10) Uani 1.0 4 d .
C69 C -0.13634(19) 0.5939(4) 0.56390(16) 0.0620(11) Uani 1.0 4 d .
C70 C -0.15828(18) 0.6633(3) 0.59377(14) 0.0542(10) Uani 1.0 4 d .
C71 C -0.11737(19) 0.7142(4) 0.62143(16) 0.0597(11) Uani 1.0 4 d .
C72 C -0.05238(18) 0.6967(3) 0.61960(14) 0.0534(9) Uani 1.0 4 d .
C73 C 0.06517(16) 0.4794(3) 0.58685(12) 0.0406(7) Uani 1.0 4 d .
C74 C 0.11335(18) 0.4386(3) 0.56081(15) 0.0519(9) Uani 1.0 4 d .
C75 C 0.1239(2) 0.3409(3) 0.56488(18) 0.0646(12) Uani 1.0 4 d .
C76 C 0.0880(2) 0.2868(3) 0.59466(15) 0.0577(11) Uani 1.0 4 d .
C77 C 0.0417(2) 0.3282(3) 0.62147(15) 0.0582(10) Uani 1.0 4 d .
C78 C 0.0296(2) 0.4246(3) 0.61763(14) 0.0528(9) Uani 1.0 4 d .
C79 C 0.09372(15) 0.6598(3) 0.63495(11) 0.0378(7) Uani 1.0 4 d .
C80 C 0.10093(17) 0.7581(3) 0.63592(12) 0.0441(8) Uani 1.0 4 d .
C81 C 0.13018(18) 0.8007(3) 0.67468(13) 0.0492(9) Uani 1.0 4 d .
C82 C 0.1531(2) 0.7467(3) 0.71163(14) 0.0518(9) Uani 1.0 4 d .
C83 C 0.1466(3) 0.6494(3) 0.71017(14) 0.0595(11) Uani 1.0 4 d .
C84 C 0.1168(2) 0.6064(3) 0.67220(13) 0.0520(9) Uani 1.0 4 d .
C85 C 0.16999(19) 0.5096(3) 0.82830(12) 0.0490(9) Uani 1.0 4 d .
C86 C 0.1517(2) 0.6079(4) 0.83587(14) 0.0575(10) Uani 1.0 4 d .
C87 C 0.1334(3) 0.6870(4) 0.83681(17) 0.0729(13) Uani 1.0 4 d .
C88 C -0.0266(3) 0.3699(4) 0.7355(2) 0.0736(13) Uani 1.0 4 d .
C89 C 0.0189(3) 0.3535(6) 0.7732(2) 0.099(2) Uani 1.0 4 d .
C90 C 0.4620(9) 0.6621(12) 0.5444(7) 0.134(7) Uani 0.5000 4 d .
C91 C 0.4973(7) 0.6286(9) 0.5152(5) 0.099(4) Uani 0.5000 4 d .
C92 C 0.4999(8) 0.5288(10) 0.5134(5) 0.102(4) Uani 0.5000 4 d .
H2 H 0.0025 0.0902 0.6833 0.0668 Uiso 1.0 4 calc R
H3 H -0.0288 0.0115 0.6144 0.0688 Uiso 1.0 4 calc R
H6 H 0.1841 0.0612 0.6456 0.0478 Uiso 1.0 4 calc R
H8 H 0.5135 0.0544 0.7582 0.0521 Uiso 1.0 4 calc R
H9 H 0.5610 -0.0536 0.7075 0.0560 Uiso 1.0 4 calc R
H12 H 0.3681 0.0823 0.6651 0.0431 Uiso 1.0 4 calc R
H14 H 0.2913 0.5679 0.5308 0.0529 Uiso 1.0 4 calc R
H15 H 0.3149 0.5197 0.4532 0.0596 Uiso 1.0 4 calc R
H18 H 0.2817 0.2944 0.5723 0.0447 Uiso 1.0 4 calc R
H19A H -0.0426 -0.0243 0.5374 0.0850 Uiso 1.0 4 calc R
H19B H -0.0367 -0.1231 0.5650 0.0850 Uiso 1.0 4 calc R
H19C H -0.0232 -0.1182 0.5092 0.0850 Uiso 1.0 4 calc R
H20A H 0.6085 -0.1134 0.6418 0.0664 Uiso 1.0 4 calc R
H20B H 0.5870 -0.2065 0.6134 0.0664 Uiso 1.0 4 calc R
H20C H 0.5691 -0.1942 0.6682 0.0664 Uiso 1.0 4 calc R
H21A H 0.3773 0.4492 0.3981 0.0786 Uiso 1.0 4 calc R
H21B H 0.3063 0.4445 0.3785 0.0786 Uiso 1.0 4 calc R
H21C H 0.3580 0.3722 0.3588 0.0786 Uiso 1.0 4 calc R
H22A H 0.1519 -0.0372 0.5318 0.0545 Uiso 1.0 4 calc R
H22B H 0.1781 -0.1051 0.5727 0.0545 Uiso 1.0 4 calc R
H23A H 0.3970 -0.1060 0.5974 0.0530 Uiso 1.0 4 calc R
H23B H 0.4401 -0.0300 0.5715 0.0530 Uiso 1.0 4 calc R
H24A H 0.3543 0.2001 0.4752 0.0537 Uiso 1.0 4 calc R
H24B H 0.2813 0.1955 0.4617 0.0537 Uiso 1.0 4 calc R
H31A H 0.2402 -0.1080 0.6338 0.0553 Uiso 1.0 4 calc R
H31B H 0.3150 -0.1116 0.6417 0.0553 Uiso 1.0 4 calc R
H32A H 0.2696 -0.2587 0.6117 0.0703 Uiso 1.0 4 calc R
H32B H 0.3270 -0.2201 0.5807 0.0703 Uiso 1.0 4 calc R
H32C H 0.2560 -0.2048 0.5626 0.0703 Uiso 1.0 4 calc R
H33A H 0.4443 0.1299 0.5727 0.0619 Uiso 1.0 4 calc R
H33B H 0.4122 0.2105 0.5407 0.0619 Uiso 1.0 4 calc R
H34A H 0.4344 0.1276 0.4713 0.0848 Uiso 1.0 4 calc R
H34B H 0.4572 0.0367 0.5008 0.0848 Uiso 1.0 4 calc R
H34C H 0.4984 0.1317 0.5017 0.0848 Uiso 1.0 4 calc R
H35A H 0.1918 0.1939 0.4966 0.0562 Uiso 1.0 4 calc R
H35B H 0.1479 0.1142 0.5196 0.0562 Uiso 1.0 4 calc R
H36A H 0.1452 0.0997 0.4360 0.0688 Uiso 1.0 4 calc R
H36B H 0.1772 0.0068 0.4583 0.0688 Uiso 1.0 4 calc R
H36C H 0.2202 0.0874 0.4352 0.0688 Uiso 1.0 4 calc R
H38 H 0.6626 0.4222 0.7388 0.0589 Uiso 1.0 4 calc R
H39 H 0.7503 0.5213 0.7461 0.0707 Uiso 1.0 4 calc R
H40 H 0.8294 0.5155 0.6906 0.0779 Uiso 1.0 4 calc R
H41 H 0.8217 0.4151 0.6261 0.0796 Uiso 1.0 4 calc R
H42 H 0.7339 0.3156 0.6171 0.0631 Uiso 1.0 4 calc R
H44 H 0.7107 0.1710 0.7313 0.0584 Uiso 1.0 4 calc R
H45 H 0.7112 0.1158 0.8093 0.0656 Uiso 1.0 4 calc R
H46 H 0.6260 0.1426 0.8582 0.0636 Uiso 1.0 4 calc R
H47 H 0.5395 0.2279 0.8301 0.0684 Uiso 1.0 4 calc R
H48 H 0.5347 0.2772 0.7508 0.0573 Uiso 1.0 4 calc R
H50 H 0.5820 0.4723 0.6712 0.0562 Uiso 1.0 4 calc R
H51 H 0.4861 0.5435 0.6479 0.0697 Uiso 1.0 4 calc R
H52 H 0.4006 0.4508 0.6263 0.0703 Uiso 1.0 4 calc R
H53 H 0.4071 0.2877 0.6296 0.0694 Uiso 1.0 4 calc R
H54 H 0.5025 0.2133 0.6501 0.0605 Uiso 1.0 4 calc R
H56 H 0.6671 0.0823 0.6678 0.0650 Uiso 1.0 4 calc R
H57 H 0.6919 -0.0144 0.6028 0.0839 Uiso 1.0 4 calc R
H58 H 0.6760 0.0384 0.5259 0.0840 Uiso 1.0 4 calc R
H59 H 0.6351 0.1889 0.5123 0.0847 Uiso 1.0 4 calc R
H60 H 0.6109 0.2880 0.5766 0.0718 Uiso 1.0 4 calc R
H62 H 0.0037 0.6905 0.4993 0.0647 Uiso 1.0 4 calc R
H63 H 0.0518 0.7679 0.4347 0.0817 Uiso 1.0 4 calc R
H64 H 0.1604 0.7746 0.4299 0.0797 Uiso 1.0 4 calc R
H65 H 0.2234 0.7078 0.4883 0.0785 Uiso 1.0 4 calc R
H66 H 0.1776 0.6368 0.5544 0.0645 Uiso 1.0 4 calc R
H68 H -0.0566 0.5270 0.5416 0.0663 Uiso 1.0 4 calc R
H69 H -0.1650 0.5585 0.5448 0.0744 Uiso 1.0 4 calc R
H70 H -0.2022 0.6759 0.5951 0.0650 Uiso 1.0 4 calc R
H71 H -0.1330 0.7617 0.6421 0.0716 Uiso 1.0 4 calc R
H72 H -0.0241 0.7317 0.6392 0.0640 Uiso 1.0 4 calc R
H74 H 0.1387 0.4763 0.5406 0.0623 Uiso 1.0 4 calc R
H75 H 0.1563 0.3120 0.5468 0.0775 Uiso 1.0 4 calc R
H76 H 0.0951 0.2205 0.5968 0.0692 Uiso 1.0 4 calc R
H77 H 0.0178 0.2906 0.6427 0.0698 Uiso 1.0 4 calc R
H78 H -0.0027 0.4529 0.6359 0.0633 Uiso 1.0 4 calc R
H80 H 0.0859 0.7956 0.6102 0.0529 Uiso 1.0 4 calc R
H81 H 0.1344 0.8677 0.6757 0.0591 Uiso 1.0 4 calc R
H82 H 0.1733 0.7762 0.7380 0.0621 Uiso 1.0 4 calc R
H83 H 0.1628 0.6119 0.7355 0.0714 Uiso 1.0 4 calc R
H84 H 0.1121 0.5394 0.6717 0.0624 Uiso 1.0 4 calc R
H87 H 0.1187 0.7506 0.8376 0.0875 Uiso 1.0 4 calc R
H89A H 0.0384 0.2910 0.7690 0.1187 Uiso 1.0 4 calc R
H89B H -0.0023 0.3557 0.8039 0.1187 Uiso 1.0 4 calc R
H89C H 0.0516 0.4025 0.7722 0.1187 Uiso 1.0 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444
;
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)
;
N N 0.0061 0.0033
;
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)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
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)
;
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_3
Fe2 Fe1 Fe3 59.937(18) yes .
Fe2 Fe1 Fe4 60.285(17) yes .
Fe2 Fe1 S1 54.75(3) yes .
Fe2 Fe1 S2 100.56(3) yes .
Fe2 Fe1 S3 51.82(3) yes .
Fe2 Fe1 O4 147.81(9) yes .
Fe3 Fe1 Fe4 60.422(16) yes .
Fe3 Fe1 S1 54.00(3) yes .
Fe3 Fe1 S2 51.96(3) yes .
Fe3 Fe1 S3 100.37(3) yes .
Fe3 Fe1 O4 151.35(9) yes .
Fe4 Fe1 S1 102.93(3) yes .
Fe4 Fe1 S2 53.95(3) yes .
Fe4 Fe1 S3 53.55(3) yes .
Fe4 Fe1 O4 130.25(9) yes .
S1 Fe1 S2 103.12(4) yes .
S1 Fe1 S3 104.03(4) yes .
S1 Fe1 O4 126.79(9) yes .
S2 Fe1 S3 106.18(4) yes .
S2 Fe1 O4 109.00(9) yes .
S3 Fe1 O4 106.18(9) yes .
Fe1 Fe2 Fe3 60.653(16) yes .
Fe1 Fe2 Fe4 59.889(18) yes .
Fe1 Fe2 S1 51.71(3) yes .
Fe1 Fe2 S3 54.34(3) yes .
Fe1 Fe2 S4 100.49(3) yes .
Fe1 Fe2 S5 138.51(4) yes .
Fe3 Fe2 Fe4 60.532(17) yes .
Fe3 Fe2 S1 53.65(3) yes .
Fe3 Fe2 S3 102.94(3) yes .
Fe3 Fe2 S4 53.69(3) yes .
Fe3 Fe2 S5 138.37(4) yes .
Fe4 Fe2 S1 100.21(3) yes .
Fe4 Fe2 S3 53.93(3) yes .
Fe4 Fe2 S4 51.89(3) yes .
Fe4 Fe2 S5 155.04(4) yes .
S1 Fe2 S3 103.53(4) yes .
S1 Fe2 S4 106.13(4) yes .
S1 Fe2 S5 104.73(4) yes .
S3 Fe2 S4 103.10(4) yes .
S3 Fe2 S5 117.57(4) yes .
S4 Fe2 S5 120.14(4) yes .
Fe1 Fe3 Fe2 59.409(17) yes .
Fe1 Fe3 Fe4 59.204(18) yes .
Fe1 Fe3 S1 51.24(3) yes .
Fe1 Fe3 S2 53.52(3) yes .
Fe1 Fe3 S4 99.31(3) yes .
Fe1 Fe3 S6 141.80(4) yes .
Fe2 Fe3 Fe4 59.696(16) yes .
Fe2 Fe3 S1 53.87(3) yes .
Fe2 Fe3 S2 101.37(3) yes .
Fe2 Fe3 S4 53.44(3) yes .
Fe2 Fe3 S6 138.76(4) yes .
Fe4 Fe3 S1 99.71(3) yes .
Fe4 Fe3 S2 53.77(3) yes .
Fe4 Fe3 S4 51.49(3) yes .
Fe4 Fe3 S6 153.44(4) yes .
S1 Fe3 S2 101.97(4) yes .
S1 Fe3 S4 106.10(4) yes .
S1 Fe3 S6 106.85(4) yes .
S2 Fe3 S4 102.85(4) yes .
S2 Fe3 S6 119.21(4) yes .
S4 Fe3 S6 118.09(4) yes .
Fe1 Fe4 Fe2 59.826(17) yes .
Fe1 Fe4 Fe3 60.374(17) yes .
Fe1 Fe4 S2 53.61(3) yes .
Fe1 Fe4 S3 53.80(3) yes .
Fe1 Fe4 S4 102.10(3) yes .
Fe1 Fe4 S7 131.83(3) yes .
Fe2 Fe4 Fe3 59.772(18) yes .
Fe2 Fe4 S2 99.93(3) yes .
Fe2 Fe4 S3 51.68(3) yes .
Fe2 Fe4 S4 54.00(3) yes .
Fe2 Fe4 S7 147.51(4) yes .
Fe3 Fe4 S2 51.87(3) yes .
Fe3 Fe4 S3 100.52(3) yes .
Fe3 Fe4 S4 53.81(3) yes .
Fe3 Fe4 S7 151.33(4) yes .
S2 Fe4 S3 106.09(4) yes .
S2 Fe4 S4 103.25(4) yes .
S2 Fe4 S7 110.30(4) yes .
S3 Fe4 S4 102.96(4) yes .
S3 Fe4 S7 106.64(4) yes .
S4 Fe4 S7 126.00(4) yes .
Fe1 S1 Fe2 73.55(3) yes .
Fe1 S1 Fe3 74.76(3) yes .
Fe2 S1 Fe3 72.48(3) yes .
Fe1 S2 Fe3 74.52(3) yes .
Fe1 S2 Fe4 72.44(3) yes .
Fe3 S2 Fe4 74.36(3) yes .
Fe1 S3 Fe2 73.84(3) yes .
Fe1 S3 Fe4 72.65(3) yes .
Fe2 S3 Fe4 74.38(3) yes .
Fe2 S4 Fe3 72.88(3) yes .
Fe2 S4 Fe4 74.11(3) yes .
Fe3 S4 Fe4 74.69(3) yes .
Fe2 S5 C1 109.47(13) yes .
Fe3 S6 C7 117.44(12) yes .
Fe4 S7 C13 114.50(12) yes .
C37 P1 C43 104.85(16) yes .
C37 P1 C49 112.43(16) yes .
C37 P1 C55 108.32(16) yes .
C43 P1 C49 110.23(16) yes .
C43 P1 C55 114.64(16) yes .
C49 P1 C55 106.49(16) yes .
C61 P2 C67 110.91(16) yes .
C61 P2 C73 110.97(17) yes .
C61 P2 C79 106.15(16) yes .
C67 P2 C73 108.28(16) yes .
C67 P2 C79 110.01(16) yes .
C73 P2 C79 110.53(16) yes .
C4 O1 C19 117.0(4) yes .
C10 O2 C20 116.6(3) yes .
C16 O3 C21 117.6(3) yes .
Fe1 O4 C85 120.1(3) yes .
S5 C1 C2 118.1(3) yes .
S5 C1 C6 123.7(3) yes .
C2 C1 C6 117.9(4) yes .
C1 C2 C3 120.8(4) yes .
C2 C3 C4 120.2(4) yes .
O1 C4 C3 124.6(4) yes .
O1 C4 C5 115.2(3) yes .
C3 C4 C5 120.2(4) yes .
C4 C5 C6 117.8(3) yes .
C4 C5 C22 118.2(3) yes .
C6 C5 C22 123.7(3) yes .
C1 C6 C5 122.9(3) yes .
S6 C7 C8 115.9(3) yes .
S6 C7 C12 125.6(3) yes .
C8 C7 C12 118.4(3) yes .
C7 C8 C9 120.6(4) yes .
C8 C9 C10 120.6(4) yes .
O2 C10 C9 124.4(3) yes .
O2 C10 C11 115.8(3) yes .
C9 C10 C11 119.8(3) yes .
C10 C11 C12 118.9(3) yes .
C10 C11 C23 117.7(3) yes .
C12 C11 C23 123.3(3) yes .
C7 C12 C11 121.6(3) yes .
S7 C13 C14 116.6(3) yes .
S7 C13 C18 124.7(3) yes .
C14 C13 C18 118.6(3) yes .
C13 C14 C15 121.2(4) yes .
C14 C15 C16 119.4(4) yes .
O3 C16 C15 124.6(3) yes .
O3 C16 C17 114.7(3) yes .
C15 C16 C17 120.7(3) yes .
C16 C17 C18 118.6(3) yes .
C16 C17 C24 116.7(3) yes .
C18 C17 C24 124.7(3) yes .
C13 C18 C17 121.5(3) yes .
C5 C22 C25 117.3(3) yes .
C11 C23 C27 119.7(3) yes .
C17 C24 C29 119.1(3) yes .
C22 C25 C26 120.9(3) yes .
C22 C25 C30 119.0(3) yes .
C26 C25 C30 119.9(3) yes .
C25 C26 C27 119.3(3) yes .
C25 C26 C31 120.0(3) yes .
C27 C26 C31 120.6(3) yes .
C23 C27 C26 119.7(3) yes .
C23 C27 C28 119.5(3) yes .
C26 C27 C28 120.5(3) yes .
C27 C28 C29 119.6(3) yes .
C27 C28 C33 120.9(3) yes .
C29 C28 C33 119.4(3) yes .
C24 C29 C28 119.2(3) yes .
C24 C29 C30 120.1(3) yes .
C28 C29 C30 120.3(3) yes .
C25 C30 C29 120.0(3) yes .
C25 C30 C35 120.1(3) yes .
C29 C30 C35 119.7(3) yes .
C26 C31 C32 113.3(3) yes .
C28 C33 C34 114.1(4) yes .
C30 C35 C36 112.2(3) yes .
P1 C37 C38 118.2(3) yes .
P1 C37 C42 121.7(3) yes .
C38 C37 C42 120.0(4) yes .
C37 C38 C39 119.6(4) yes .
C38 C39 C40 120.3(4) yes .
C39 C40 C41 120.6(4) yes .
C40 C41 C42 120.3(5) yes .
C37 C42 C41 119.2(4) yes .
P1 C43 C44 118.8(3) yes .
P1 C43 C48 120.5(3) yes .
C44 C43 C48 120.2(4) yes .
C43 C44 C45 119.2(4) yes .
C44 C45 C46 121.0(4) yes .
C45 C46 C47 119.8(4) yes .
C46 C47 C48 120.6(4) yes .
C43 C48 C47 119.1(4) yes .
P1 C49 C50 121.2(3) yes .
P1 C49 C54 118.1(3) yes .
C50 C49 C54 120.7(4) yes .
C49 C50 C51 118.8(4) yes .
C50 C51 C52 120.4(4) yes .
C51 C52 C53 120.6(4) yes .
C52 C53 C54 120.6(4) yes .
C49 C54 C53 118.7(4) yes .
P1 C55 C56 123.0(3) yes .
P1 C55 C60 116.8(3) yes .
C56 C55 C60 120.0(4) yes .
C55 C56 C57 119.3(4) yes .
C56 C57 C58 121.0(5) yes .
C57 C58 C59 119.8(5) yes .
C58 C59 C60 120.2(5) yes .
C55 C60 C59 119.6(5) yes .
P2 C61 C62 121.6(3) yes .
P2 C61 C66 118.2(3) yes .
C62 C61 C66 120.1(4) yes .
C61 C62 C63 118.7(4) yes .
C62 C63 C64 120.3(5) yes .
C63 C64 C65 121.0(5) yes .
C64 C65 C66 119.9(5) yes .
C61 C66 C65 120.1(4) yes .
P2 C67 C68 120.0(3) yes .
P2 C67 C72 120.3(3) yes .
C68 C67 C72 119.7(4) yes .
C67 C68 C69 120.2(4) yes .
C68 C69 C70 119.7(4) yes .
C69 C70 C71 120.4(4) yes .
C70 C71 C72 120.5(4) yes .
C67 C72 C71 119.5(4) yes .
P2 C73 C74 120.2(3) yes .
P2 C73 C78 119.0(3) yes .
C74 C73 C78 120.4(4) yes .
C73 C74 C75 118.8(4) yes .
C74 C75 C76 120.6(4) yes .
C75 C76 C77 120.3(4) yes .
C76 C77 C78 120.3(4) yes .
C73 C78 C77 119.5(4) yes .
P2 C79 C80 119.6(3) yes .
P2 C79 C84 120.9(3) yes .
C80 C79 C84 119.4(3) yes .
C79 C80 C81 119.6(4) yes .
C80 C81 C82 120.5(4) yes .
C81 C82 C83 119.7(4) yes .
C82 C83 C84 120.4(4) yes .
C79 C84 C83 120.4(4) yes .
O4 C85 O5 126.1(4) yes .
O4 C85 C86 114.1(4) yes .
O5 C85 C86 119.8(4) yes .
C85 C86 C87 172.1(5) yes .
N1 C88 C89 177.9(7) yes .
C90 C91 C92 115.9(15) yes .
C91 C92 C92 139.1(15) yes 3_666
C1 C2 H2 119.586 no .
C3 C2 H2 119.578 no .
C2 C3 H3 119.898 no .
C4 C3 H3 119.910 no .
C1 C6 H6 118.558 no .
C5 C6 H6 118.553 no .
C7 C8 H8 119.683 no .
C9 C8 H8 119.702 no .
C8 C9 H9 119.694 no .
C10 C9 H9 119.694 no .
C7 C12 H12 119.187 no .
C11 C12 H12 119.209 no .
C13 C14 H14 119.405 no .
C15 C14 H14 119.408 no .
C14 C15 H15 120.292 no .
C16 C15 H15 120.306 no .
C13 C18 H18 119.266 no .
C17 C18 H18 119.257 no .
O1 C19 H19A 109.478 no .
O1 C19 H19B 109.479 no .
O1 C19 H19C 109.461 no .
H19A C19 H19B 109.462 no .
H19A C19 H19C 109.474 no .
H19B C19 H19C 109.473 no .
O2 C20 H20A 109.467 no .
O2 C20 H20B 109.460 no .
O2 C20 H20C 109.475 no .
H20A C20 H20B 109.470 no .
H20A C20 H20C 109.480 no .
H20B C20 H20C 109.475 no .
O3 C21 H21A 109.474 no .
O3 C21 H21B 109.465 no .
O3 C21 H21C 109.467 no .
H21A C21 H21B 109.475 no .
H21A C21 H21C 109.480 no .
H21B C21 H21C 109.467 no .
C5 C22 H22A 107.978 no .
C5 C22 H22B 107.978 no .
C25 C22 H22A 107.991 no .
C25 C22 H22B 107.974 no .
H22A C22 H22B 107.237 no .
C11 C23 H23A 107.397 no .
C11 C23 H23B 107.384 no .
C27 C23 H23A 107.399 no .
C27 C23 H23B 107.394 no .
H23A C23 H23B 106.945 no .
C17 C24 H24A 107.548 no .
C17 C24 H24B 107.552 no .
C29 C24 H24A 107.548 no .
C29 C24 H24B 107.542 no .
H24A C24 H24B 106.996 no .
C26 C31 H31A 108.924 no .
C26 C31 H31B 108.920 no .
C32 C31 H31A 108.930 no .
C32 C31 H31B 108.916 no .
H31A C31 H31B 107.722 no .
C31 C32 H32A 109.473 no .
C31 C32 H32B 109.483 no .
C31 C32 H32C 109.472 no .
H32A C32 H32B 109.477 no .
H32A C32 H32C 109.458 no .
H32B C32 H32C 109.466 no .
C28 C33 H33A 108.735 no .
C28 C33 H33B 108.736 no .
C34 C33 H33A 108.727 no .
C34 C33 H33B 108.740 no .
H33A C33 H33B 107.634 no .
C33 C34 H34A 109.472 no .
C33 C34 H34B 109.481 no .
C33 C34 H34C 109.474 no .
H34A C34 H34B 109.464 no .
H34A C34 H34C 109.467 no .
H34B C34 H34C 109.469 no .
C30 C35 H35A 109.184 no .
C30 C35 H35B 109.167 no .
C36 C35 H35A 109.175 no .
C36 C35 H35B 109.174 no .
H35A C35 H35B 107.881 no .
C35 C36 H36A 109.468 no .
C35 C36 H36B 109.462 no .
C35 C36 H36C 109.466 no .
H36A C36 H36B 109.472 no .
H36A C36 H36C 109.483 no .
H36B C36 H36C 109.477 no .
C37 C38 H38 120.226 no .
C39 C38 H38 120.213 no .
C38 C39 H39 119.840 no .
C40 C39 H39 119.831 no .
C39 C40 H40 119.705 no .
C41 C40 H40 119.680 no .
C40 C41 H41 119.853 no .
C42 C41 H41 119.841 no .
C37 C42 H42 120.385 no .
C41 C42 H42 120.396 no .
C43 C44 H44 120.416 no .
C45 C44 H44 120.422 no .
C44 C45 H45 119.513 no .
C46 C45 H45 119.491 no .
C45 C46 H46 120.078 no .
C47 C46 H46 120.074 no .
C46 C47 H47 119.694 no .
C48 C47 H47 119.695 no .
C43 C48 H48 120.436 no .
C47 C48 H48 120.419 no .
C49 C50 H50 120.583 no .
C51 C50 H50 120.576 no .
C50 C51 H51 119.777 no .
C52 C51 H51 119.776 no .
C51 C52 H52 119.707 no .
C53 C52 H52 119.711 no .
C52 C53 H53 119.682 no .
C54 C53 H53 119.674 no .
C49 C54 H54 120.625 no .
C53 C54 H54 120.633 no .
C55 C56 H56 120.338 no .
C57 C56 H56 120.350 no .
C56 C57 H57 119.485 no .
C58 C57 H57 119.486 no .
C57 C58 H58 120.112 no .
C59 C58 H58 120.132 no .
C58 C59 H59 119.873 no .
C60 C59 H59 119.899 no .
C55 C60 H60 120.171 no .
C59 C60 H60 120.183 no .
C61 C62 H62 120.666 no .
C63 C62 H62 120.680 no .
C62 C63 H63 119.860 no .
C64 C63 H63 119.848 no .
C63 C64 H64 119.493 no .
C65 C64 H64 119.529 no .
C64 C65 H65 120.038 no .
C66 C65 H65 120.066 no .
C61 C66 H66 119.967 no .
C65 C66 H66 119.960 no .
C67 C68 H68 119.937 no .
C69 C68 H68 119.905 no .
C68 C69 H69 120.150 no .
C70 C69 H69 120.133 no .
C69 C70 H70 119.783 no .
C71 C70 H70 119.788 no .
C70 C71 H71 119.772 no .
C72 C71 H71 119.767 no .
C67 C72 H72 120.269 no .
C71 C72 H72 120.249 no .
C73 C74 H74 120.598 no .
C75 C74 H74 120.581 no .
C74 C75 H75 119.723 no .
C76 C75 H75 119.720 no .
C75 C76 H76 119.859 no .
C77 C76 H76 119.855 no .
C76 C77 H77 119.834 no .
C78 C77 H77 119.830 no .
C73 C78 H78 120.231 no .
C77 C78 H78 120.236 no .
C79 C80 H80 120.185 no .
C81 C80 H80 120.179 no .
C80 C81 H81 119.770 no .
C82 C81 H81 119.776 no .
C81 C82 H82 120.179 no .
C83 C82 H82 120.171 no .
C82 C83 H83 119.806 no .
C84 C83 H83 119.791 no .
C79 C84 H84 119.797 no .
C83 C84 H84 119.784 no .
C86 C87 H87 179.986 no .
C88 C89 H89A 109.481 no .
C88 C89 H89B 109.471 no .
C88 C89 H89C 109.469 no .
H89A C89 H89B 109.463 no .
H89A C89 H89C 109.471 no .
H89B C89 H89C 109.473 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 2.7259(7) yes .
Fe1 Fe3 2.7603(7) yes .
Fe1 Fe4 2.7277(8) yes .
Fe1 S1 2.2308(10) yes .
Fe1 S2 2.3030(10) yes .
Fe1 S3 2.3060(10) yes .
Fe1 O4 1.958(3) yes .
Fe2 Fe3 2.7406(7) yes .
Fe2 Fe4 2.7385(7) yes .
Fe2 S1 2.3211(10) yes .
Fe2 S3 2.2310(10) yes .
Fe2 S4 2.3034(10) yes .
Fe2 S5 2.2487(12) yes .
Fe3 Fe4 2.7616(7) yes .
Fe3 S1 2.3146(10) yes .
Fe3 S2 2.2557(10) yes .
Fe3 S4 2.3108(10) yes .
Fe3 S6 2.2650(12) yes .
Fe4 S2 2.3132(10) yes .
Fe4 S3 2.2985(10) yes .
Fe4 S4 2.2405(10) yes .
Fe4 S7 2.2788(10) yes .
S5 C1 1.776(4) yes .
S6 C7 1.769(4) yes .
S7 C13 1.766(4) yes .
P1 C37 1.796(4) yes .
P1 C43 1.784(4) yes .
P1 C49 1.791(4) yes .
P1 C55 1.794(4) yes .
P2 C61 1.797(4) yes .
P2 C67 1.803(4) yes .
P2 C73 1.792(4) yes .
P2 C79 1.790(4) yes .
O1 C4 1.381(5) yes .
O1 C19 1.429(5) yes .
O2 C10 1.376(5) yes .
O2 C20 1.432(5) yes .
O3 C16 1.378(4) yes .
O3 C21 1.416(5) yes .
O4 C85 1.280(5) yes .
O5 C85 1.223(5) yes .
N1 C88 1.124(8) yes .
C1 C2 1.382(6) yes .
C1 C6 1.394(5) yes .
C2 C3 1.383(7) yes .
C3 C4 1.383(6) yes .
C4 C5 1.410(5) yes .
C5 C6 1.370(5) yes .
C5 C22 1.516(5) yes .
C7 C8 1.396(5) yes .
C7 C12 1.393(5) yes .
C8 C9 1.381(5) yes .
C9 C10 1.386(5) yes .
C10 C11 1.399(5) yes .
C11 C12 1.391(5) yes .
C11 C23 1.506(5) yes .
C13 C14 1.382(5) yes .
C13 C18 1.398(5) yes .
C14 C15 1.398(5) yes .
C15 C16 1.383(6) yes .
C16 C17 1.404(5) yes .
C17 C18 1.392(5) yes .
C17 C24 1.505(5) yes .
C22 C25 1.528(5) yes .
C23 C27 1.518(5) yes .
C24 C29 1.524(5) yes .
C25 C26 1.407(5) yes .
C25 C30 1.409(5) yes .
C26 C27 1.412(5) yes .
C26 C31 1.516(5) yes .
C27 C28 1.392(5) yes .
C28 C29 1.406(5) yes .
C28 C33 1.521(5) yes .
C29 C30 1.395(5) yes .
C30 C35 1.514(5) yes .
C31 C32 1.535(6) yes .
C33 C34 1.536(7) yes .
C35 C36 1.529(6) yes .
C37 C38 1.384(5) yes .
C37 C42 1.385(6) yes .
C38 C39 1.383(6) yes .
C39 C40 1.362(7) yes .
C40 C41 1.363(7) yes .
C41 C42 1.390(6) yes .
C43 C44 1.398(5) yes .
C43 C48 1.389(5) yes .
C44 C45 1.378(6) yes .
C45 C46 1.371(6) yes .
C46 C47 1.378(6) yes .
C47 C48 1.387(6) yes .
C49 C50 1.383(5) yes .
C49 C54 1.397(6) yes .
C50 C51 1.400(6) yes .
C51 C52 1.368(6) yes .
C52 C53 1.365(7) yes .
C53 C54 1.393(6) yes .
C55 C56 1.376(6) yes .
C55 C60 1.390(6) yes .
C56 C57 1.396(7) yes .
C57 C58 1.367(7) yes .
C58 C59 1.374(8) yes .
C59 C60 1.395(7) yes .
C61 C62 1.390(6) yes .
C61 C66 1.390(6) yes .
C62 C63 1.402(7) yes .
C63 C64 1.370(7) yes .
C64 C65 1.365(7) yes .
C65 C66 1.383(6) yes .
C67 C68 1.386(6) yes .
C67 C72 1.380(6) yes .
C68 C69 1.395(6) yes .
C69 C70 1.375(7) yes .
C70 C71 1.364(6) yes .
C71 C72 1.402(6) yes .
C73 C74 1.388(6) yes .
C73 C78 1.389(6) yes .
C74 C75 1.401(6) yes .
C75 C76 1.370(7) yes .
C76 C77 1.374(6) yes .
C77 C78 1.388(6) yes .
C79 C80 1.395(5) yes .
C79 C84 1.377(5) yes .
C80 C81 1.386(5) yes .
C81 C82 1.374(6) yes .
C82 C83 1.380(6) yes .
C83 C84 1.377(6) yes .
C85 C86 1.456(6) yes .
C86 C87 1.182(7) yes .
C88 C89 1.447(8) yes .
C90 C91 1.21(3) yes .
C91 C92 1.410(19) yes .
C92 C92 1.108(19) yes 3_666
C2 H2 0.950 no .
C3 H3 0.950 no .
C6 H6 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C18 H18 0.950 no .
C19 H19A 0.980 no .
C19 H19B 0.980 no .
C19 H19C 0.980 no .
C20 H20A 0.980 no .
C20 H20B 0.980 no .
C20 H20C 0.980 no .
C21 H21A 0.980 no .
C21 H21B 0.980 no .
C21 H21C 0.980 no .
C22 H22A 0.990 no .
C22 H22B 0.990 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C24 H24A 0.990 no .
C24 H24B 0.990 no .
C31 H31A 0.990 no .
C31 H31B 0.990 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C32 H32C 0.980 no .
C33 H33A 0.990 no .
C33 H33B 0.990 no .
C34 H34A 0.980 no .
C34 H34B 0.980 no .
C34 H34C 0.980 no .
C35 H35A 0.990 no .
C35 H35B 0.990 no .
C36 H36A 0.980 no .
C36 H36B 0.980 no .
C36 H36C 0.980 no .
C38 H38 0.950 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
C41 H41 0.950 no .
C42 H42 0.950 no .
C44 H44 0.950 no .
C45 H45 0.950 no .
C46 H46 0.950 no .
C47 H47 0.950 no .
C48 H48 0.950 no .
C50 H50 0.950 no .
C51 H51 0.950 no .
C52 H52 0.950 no .
C53 H53 0.950 no .
C54 H54 0.950 no .
C56 H56 0.950 no .
C57 H57 0.950 no .
C58 H58 0.950 no .
C59 H59 0.950 no .
C60 H60 0.950 no .
C62 H62 0.950 no .
C63 H63 0.950 no .
C64 H64 0.950 no .
C65 H65 0.950 no .
C66 H66 0.950 no .
C68 H68 0.950 no .
C69 H69 0.950 no .
C70 H70 0.950 no .
C71 H71 0.950 no .
C72 H72 0.950 no .
C74 H74 0.950 no .
C75 H75 0.950 no .
C76 H76 0.950 no .
C77 H77 0.950 no .
C78 H78 0.950 no .
C80 H80 0.950 no .
C81 H81 0.950 no .
C82 H82 0.950 no .
C83 H83 0.950 no .
C84 H84 0.950 no .
C87 H87 0.950 no .
C89 H89A 0.980 no .
C89 H89B 0.980 no .
C89 H89C 0.980 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
Fe1 O5 3.120(4) no .
O1 C22 2.717(5) no .
O2 C23 2.701(5) no .
O3 C24 2.656(5) no .
O4 C87 3.366(6) no .
O5 C87 3.407(7) no .
C1 C4 2.787(6) no .
C2 C5 2.787(6) no .
C3 C6 2.745(5) no .
C3 C19 2.818(7) no .
C5 C26 3.539(5) no .
C5 C30 3.390(5) no .
C5 C35 3.490(5) no .
C6 C25 3.052(5) no .
C7 C10 2.798(5) no .
C8 C11 2.786(5) no .
C9 C12 2.762(5) no .
C9 C20 2.805(6) no .
C11 C26 3.514(5) no .
C11 C28 3.442(5) no .
C11 C33 3.523(6) no .
C12 C27 3.030(5) no .
C13 C16 2.793(5) no .
C14 C17 2.787(5) no .
C15 C18 2.776(5) no .
C15 C21 2.823(6) no .
C17 C28 3.486(5) no .
C17 C30 3.469(5) no .
C17 C33 3.583(5) no .
C17 C35 3.598(5) no .
C18 C29 3.045(5) no .
C22 C31 2.954(5) no .
C22 C32 3.457(6) no .
C22 C35 2.910(6) no .
C22 C36 3.504(6) no .
C23 C31 2.943(5) no .
C23 C32 3.552(6) no .
C23 C33 2.928(6) no .
C23 C34 3.522(6) no .
C24 C33 2.902(6) no .
C24 C34 3.389(6) no .
C24 C35 2.911(6) no .
C24 C36 3.453(6) no .
C25 C28 2.810(5) no .
C25 C32 3.342(5) no .
C25 C36 3.351(5) no .
C26 C29 2.808(5) no .
C27 C30 2.800(5) no .
C27 C32 3.423(6) no .
C27 C34 3.417(6) no .
C29 C34 3.352(6) no .
C29 C36 3.322(5) no .
C37 C40 2.754(6) no .
C37 C44 3.275(5) no .
C37 C50 3.240(5) no .
C37 C60 3.516(6) no .
C38 C41 2.755(7) no .
C38 C43 3.169(5) no .
C38 C44 3.547(6) no .
C38 C49 3.585(6) no .
C38 C50 3.474(6) no .
C39 C42 2.759(6) no .
C42 C55 3.136(6) no .
C42 C60 3.421(6) no .
C43 C46 2.766(5) no .
C43 C54 3.563(5) no .
C43 C56 3.346(6) no .
C44 C47 2.767(6) no .
C44 C55 3.538(5) no .
C44 C56 3.413(6) no .
C45 C48 2.767(6) no .
C48 C49 3.151(5) no .
C48 C54 3.544(6) no .
C49 C52 2.761(6) no .
C49 C60 3.171(6) no .
C50 C53 2.773(6) no .
C51 C54 2.771(6) no .
C54 C55 3.236(5) no .
C54 C60 3.417(6) no .
C55 C58 2.775(6) no .
C56 C59 2.769(6) no .
C57 C60 2.755(7) no .
C61 C64 2.760(6) no .
C61 C74 3.220(6) no .
C61 C80 3.240(5) no .
C62 C65 2.780(7) no .
C62 C67 3.217(6) no .
C62 C68 3.560(6) no .
C63 C66 2.760(7) no .
C66 C73 3.558(6) no .
C66 C74 3.375(6) no .
C66 C79 3.213(5) no .
C66 C80 3.457(6) no .
C67 C70 2.772(6) no .
C67 C78 3.237(5) no .
C67 C80 3.565(5) no .
C68 C71 2.757(6) no .
C68 C73 3.277(6) no .
C68 C78 3.402(6) no .
C69 C72 2.771(6) no .
C72 C79 3.167(5) no .
C72 C80 3.391(6) no .
C73 C76 2.767(6) no .
C73 C84 3.182(5) no .
C74 C77 2.776(6) no .
C75 C78 2.767(7) no .
C78 C84 3.507(6) no .
C79 C82 2.773(5) no .
C80 C83 2.759(6) no .
C81 C84 2.757(6) no .
C90 C92 3.25(3) no 3_666
S2 C45 3.517(4) no 2_656
S2 C52 3.503(4) no .
S3 C84 3.447(4) no .
S3 C89 3.600(6) no .
S7 C74 3.557(4) no .
O1 C19 3.308(6) no 3_556
O2 C34 3.566(6) no 3_656
O4 C56 3.242(5) no 2_656
O4 C57 3.449(6) no 2_656
O5 C3 3.521(5) no 2_556
O5 C36 3.364(5) no 4_555
O5 C71 3.464(6) no 2_546
O5 C89 3.326(7) no .
N1 C40 3.383(7) no 1_455
N1 C41 3.560(7) no 1_455
N1 C77 3.340(7) no .
N1 C78 3.237(7) no .
N1 C82 3.564(7) no 2_546
N1 C87 3.331(8) no 2_546
C3 O5 3.521(5) no 2_546
C4 C80 3.591(5) no 1_545
C5 C81 3.582(5) no 1_545
C8 C48 3.477(5) no .
C8 C50 3.516(5) no 2_646
C8 C51 3.573(6) no 2_646
C18 C75 3.534(6) no .
C19 O1 3.308(6) no 3_556
C19 C19 3.358(8) no 3_556
C19 C36 3.459(6) no 3_556
C21 C50 3.513(6) no 3_666
C32 C46 3.507(6) no 2_646
C34 O2 3.566(6) no 3_656
C34 C34 3.541(8) no 3_656
C36 O5 3.364(5) no 4_554
C36 C19 3.459(6) no 3_556
C40 N1 3.383(7) no 1_655
C41 N1 3.560(7) no 1_655
C45 S2 3.517(4) no 2_646
C46 C32 3.507(6) no 2_656
C48 C8 3.477(5) no .
C50 C8 3.516(5) no 2_656
C50 C21 3.513(6) no 3_666
C51 C8 3.573(6) no 2_656
C52 S2 3.503(4) no .
C56 O4 3.242(5) no 2_646
C57 O4 3.449(6) no 2_646
C63 C77 3.505(7) no 3_566
C64 C87 3.502(7) no 4_564
C68 C74 3.557(6) no 3_566
C69 C74 3.577(7) no 3_566
C71 O5 3.464(6) no 2_556
C74 S7 3.557(4) no .
C74 C68 3.557(6) no 3_566
C74 C69 3.577(7) no 3_566
C75 C18 3.534(6) no .
C77 N1 3.340(7) no .
C77 C63 3.505(7) no 3_566
C77 C88 3.581(7) no .
C78 N1 3.237(7) no .
C80 C4 3.591(5) no 1_565
C81 C5 3.582(5) no 1_565
C81 C88 3.505(7) no 2_556
C81 C89 3.578(7) no 2_556
C82 N1 3.564(7) no 2_556
C82 C88 3.538(7) no 2_556
C83 C86 3.586(6) no .
C84 S3 3.447(4) no .
C86 C83 3.586(6) no .
C87 N1 3.331(8) no 2_556
C87 C64 3.502(7) no 4_565
C88 C77 3.581(7) no .
C88 C81 3.505(7) no 2_546
C88 C82 3.538(7) no 2_546
C89 S3 3.600(6) no .
C89 O5 3.326(7) no .
C89 C81 3.578(7) no 2_546
Fe2 H6 3.2582 no .
Fe3 H12 3.2607 no .
Fe4 H18 3.1133 no .
S4 H6 2.8976 no .
S4 H12 2.7761 no .
S4 H18 2.8647 no .
S5 H2 2.7935 no .
S5 H6 2.9112 no .
S6 H8 2.7492 no .
S6 H12 2.9514 no .
S7 H14 2.7461 no .
S7 H18 2.9362 no .
P1 H38 2.8177 no .
P1 H42 2.8994 no .
P1 H44 2.8396 no .
P1 H48 2.8719 no .
P1 H50 2.8835 no .
P1 H54 2.8304 no .
P1 H56 2.9173 no .
P1 H60 2.7912 no .
P2 H62 2.9079 no .
P2 H66 2.8190 no .
P2 H68 2.8574 no .
P2 H72 2.8644 no .
P2 H74 2.8689 no .
P2 H78 2.8385 no .
P2 H80 2.8544 no .
P2 H84 2.8591 no .
O1 H3 2.6599 no .
O1 H22A 2.3434 no .
O1 H22B 2.9339 no .
O1 H35B 3.4389 no .
O2 H9 2.6525 no .
O2 H23A 2.6613 no .
O2 H23B 2.5089 no .
O3 H15 2.6630 no .
O3 H24A 2.5343 no .
O3 H24B 2.5378 no .
N1 H89A 3.0294 no .
N1 H89B 3.0412 no .
N1 H89C 3.0508 no .
C1 H3 3.2586 no .
C2 H6 3.2328 no .
C3 H19A 2.7134 no .
C3 H19B 2.7835 no .
C4 H2 3.2516 no .
C4 H6 3.2394 no .
C4 H19A 2.6074 no .
C4 H19B 2.6497 no .
C4 H19C 3.2119 no .
C4 H22A 2.5846 no .
C4 H22B 2.8789 no .
C4 H35B 3.2706 no .
C5 H3 3.2782 no .
C5 H31A 3.0838 no .
C5 H35B 2.7600 no .
C6 H2 3.2407 no .
C6 H22A 3.2780 no .
C6 H22B 2.9911 no .
C6 H31A 3.0717 no .
C6 H35B 3.4988 no .
C7 H9 3.2669 no .
C8 H12 3.2532 no .
C9 H20A 2.7475 no .
C9 H20C 2.7199 no .
C10 H8 3.2584 no .
C10 H12 3.2596 no .
C10 H20A 2.6377 no .
C10 H20B 3.2065 no .
C10 H20C 2.6064 no .
C10 H23A 2.7220 no .
C10 H23B 2.6398 no .
C11 H9 3.2676 no .
C11 H31B 2.9359 no .
C11 H33A 2.7933 no .
C12 H8 3.2560 no .
C12 H23A 3.1275 no .
C12 H23B 3.1976 no .
C12 H31B 3.1819 no .
C12 H33A 3.1393 no .
C13 H15 3.2768 no .
C14 H18 3.2474 no .
C15 H21A 2.6990 no .
C15 H21B 2.8147 no .
C16 H14 3.2559 no .
C16 H18 3.2612 no .
C16 H21A 2.5801 no .
C16 H21B 2.6705 no .
C16 H21C 3.2022 no .
C16 H24A 2.6646 no .
C16 H24B 2.6707 no .
C17 H15 3.2805 no .
C17 H33B 2.8851 no .
C17 H35A 2.8913 no .
C18 H14 3.2507 no .
C18 H24A 3.1789 no .
C18 H24B 3.1780 no .
C18 H33B 3.2003 no .
C18 H35A 3.2464 no .
C19 H3 2.5132 no .
C20 H9 2.4934 no .
C21 H15 2.5319 no .
C22 H6 2.7013 no .
C22 H31A 2.6323 no .
C22 H32C 2.9632 no .
C22 H35B 2.5289 no .
C22 H36B 3.0424 no .
C23 H12 2.7161 no .
C23 H31B 2.5744 no .
C23 H32B 3.1101 no .
C23 H33A 2.5759 no .
C23 H34B 3.0695 no .
C24 H18 2.7441 no .
C24 H33B 2.5883 no .
C24 H34A 2.8859 no .
C24 H35A 2.5577 no .
C24 H36C 2.9634 no .
C25 H6 2.7245 no .
C25 H31A 2.6425 no .
C25 H31B 3.2959 no .
C25 H32C 3.0651 no .
C25 H35A 3.2910 no .
C25 H35B 2.6325 no .
C25 H36B 3.1343 no .
C26 H6 3.0738 no .
C26 H12 3.2030 no .
C26 H22A 3.2499 no .
C26 H22B 2.6028 no .
C26 H23A 2.5763 no .
C26 H23B 3.2427 no .
C26 H32A 3.3712 no .
C26 H32B 2.8399 no .
C26 H32C 2.6682 no .
C27 H12 2.6818 no .
C27 H31A 3.2809 no .
C27 H31B 2.6238 no .
C27 H32B 3.3191 no .
C27 H33A 2.6234 no .
C27 H33B 3.2707 no .
C27 H34B 3.1917 no .
C28 H12 3.2599 no .
C28 H18 3.2886 no .
C28 H23A 3.2471 no .
C28 H23B 2.5863 no .
C28 H24A 2.5773 no .
C28 H24B 3.2458 no .
C28 H34A 2.8333 no .
C28 H34B 2.7072 no .
C28 H34C 3.3878 no .
C29 H18 2.7058 no .
C29 H33A 3.2897 no .
C29 H33B 2.6304 no .
C29 H34A 3.2042 no .
C29 H35A 2.6216 no .
C29 H35B 3.2783 no .
C29 H36C 3.1123 no .
C30 H6 3.4954 no .
C30 H18 3.2273 no .
C30 H22A 2.6241 no .
C30 H22B 3.2865 no .
C30 H24A 3.2538 no .
C30 H24B 2.5975 no .
C30 H36A 3.3618 no .
C30 H36B 2.7173 no .
C30 H36C 2.7288 no .
C31 H6 3.3046 no .
C31 H12 3.5704 no .
C31 H22B 2.5087 no .
C31 H23A 2.5294 no .
C32 H22B 2.7083 no .
C32 H23A 2.8048 no .
C33 H23B 2.5780 no .
C33 H24A 2.4928 no .
C34 H23B 2.7925 no .
C34 H24A 2.6142 no .
C35 H22A 2.5523 no .
C35 H24B 2.5090 no .
C36 H22A 2.7944 no .
C36 H24B 2.7137 no .
C37 H39 3.2497 no .
C37 H41 3.2524 no .
C37 H44 3.0867 no .
C37 H50 2.7971 no .
C37 H60 3.4305 no .
C38 H40 3.2380 no .
C38 H42 3.2578 no .
C38 H44 3.5603 no .
C38 H50 2.7879 no .
C39 H41 3.2225 no .
C40 H38 3.2381 no .
C40 H42 3.2455 no .
C41 H39 3.2225 no .
C42 H38 3.2571 no .
C42 H40 3.2450 no .
C42 H60 3.4016 no .
C43 H38 2.8804 no .
C43 H45 3.2521 no .
C43 H47 3.2518 no .
C43 H54 3.4357 no .
C43 H56 2.9268 no .
C44 H38 3.4315 no .
C44 H46 3.2479 no .
C44 H48 3.2754 no .
C44 H56 2.7281 no .
C45 H47 3.2347 no .
C46 H44 3.2490 no .
C46 H48 3.2594 no .
C47 H45 3.2349 no .
C48 H38 3.2414 no .
C48 H44 3.2736 no .
C48 H46 3.2584 no .
C48 H54 3.4992 no .
C49 H38 3.4104 no .
C49 H48 2.6798 no .
C49 H51 3.2541 no .
C49 H53 3.2602 no .
C49 H60 2.7936 no .
C50 H38 3.2585 no .
C50 H48 3.3555 no .
C50 H52 3.2594 no .
C50 H54 3.2734 no .
C50 H60 3.4531 no .
C51 H53 3.2282 no .
C52 H50 3.2602 no .
C52 H54 3.2533 no .
C53 H51 3.2284 no .
C54 H48 2.9366 no .
C54 H50 3.2749 no .
C54 H52 3.2515 no .
C54 H60 3.1485 no .
C55 H42 2.6776 no .
C55 H44 3.2877 no .
C55 H54 2.9540 no .
C55 H57 3.2476 no .
C55 H59 3.2657 no .
C56 H42 3.3968 no .
C56 H44 3.0147 no .
C56 H58 3.2626 no .
C56 H60 3.2533 no .
C57 H59 3.2285 no .
C58 H56 3.2600 no .
C58 H60 3.2575 no .
C59 H42 3.5113 no .
C59 H57 3.2272 no .
C60 H42 2.7549 no .
C60 H54 3.2915 no .
C60 H56 3.2566 no .
C60 H58 3.2603 no .
C61 H63 3.2615 no .
C61 H65 3.2607 no .
C61 H68 3.5495 no .
C61 H74 2.7802 no .
C61 H80 2.9242 no .
C62 H64 3.2602 no .
C62 H66 3.2661 no .
C62 H68 3.4845 no .
C62 H80 3.5567 no .
C63 H65 3.2355 no .
C64 H62 3.2625 no .
C64 H66 3.2353 no .
C65 H63 3.2334 no .
C66 H62 3.2702 no .
C66 H64 3.2352 no .
C66 H74 2.6557 no .
C66 H80 3.2631 no .
C67 H62 2.7748 no .
C67 H69 3.2667 no .
C67 H71 3.2587 no .
C67 H78 2.8600 no .
C67 H80 3.4518 no .
C68 H62 2.8878 no .
C68 H70 3.2534 no .
C68 H72 3.2520 no .
C68 H78 3.0720 no .
C69 H71 3.2327 no .
C70 H68 3.2515 no .
C70 H72 3.2552 no .
C71 H69 3.2333 no .
C72 H68 3.2493 no .
C72 H70 3.2579 no .
C72 H80 3.2603 no .
C73 H66 3.3902 no .
C73 H68 2.9454 no .
C73 H75 3.2589 no .
C73 H77 3.2571 no .
C73 H84 2.7133 no .
C74 H66 3.1155 no .
C74 H76 3.2638 no .
C74 H78 3.2670 no .
C74 H84 3.4297 no .
C75 H77 3.2357 no .
C76 H74 3.2637 no .
C76 H78 3.2534 no .
C77 H75 3.2356 no .
C78 H68 3.1515 no .
C78 H74 3.2692 no .
C78 H76 3.2530 no .
C78 H84 2.8187 no .
C79 H66 2.9131 no .
C79 H72 2.6996 no .
C79 H78 3.5647 no .
C79 H81 3.2618 no .
C79 H83 3.2450 no .
C80 H66 3.3027 no .
C80 H72 2.6793 no .
C80 H82 3.2543 no .
C80 H84 3.2527 no .
C81 H72 3.5465 no .
C81 H83 3.2378 no .
C82 H80 3.2522 no .
C82 H84 3.2478 no .
C83 H81 3.2387 no .
C84 H66 3.5939 no .
C84 H72 3.5850 no .
C84 H78 3.4786 no .
C84 H80 3.2522 no .
C84 H82 3.2498 no .
C85 H87 3.5806 no .
H2 H3 2.3252 no .
H3 H19A 2.2409 no .
H3 H19B 2.3578 no .
H3 H19C 3.4827 no .
H6 H22A 3.5511 no .
H6 H22B 3.1177 no .
H6 H31A 2.6894 no .
H8 H9 2.3224 no .
H9 H20A 2.2769 no .
H9 H20B 3.4636 no .
H9 H20C 2.2791 no .
H12 H23A 3.3286 no .
H12 H23B 3.4437 no .
H12 H31B 3.0292 no .
H12 H33A 3.1451 no .
H14 H15 2.3442 no .
H15 H21A 2.2771 no .
H15 H21B 2.3613 no .
H15 H21C 3.5028 no .
H18 H24A 3.4194 no .
H18 H24B 3.4103 no .
H18 H33B 3.1457 no .
H18 H35A 3.1782 no .
H22A H31A 3.5560 no .
H22A H32C 3.3435 no .
H22A H35A 3.5129 no .
H22A H35B 2.1644 no .
H22A H36A 3.3173 no .
H22A H36B 2.2290 no .
H22A H36C 3.5579 no .
H22B H31A 2.1556 no .
H22B H31B 3.4765 no .
H22B H32A 3.1013 no .
H22B H32B 3.5552 no .
H22B H32C 2.1901 no .
H22B H35B 3.4925 no .
H22B H36B 3.5851 no .
H23A H31A 3.4898 no .
H23A H31B 2.1522 no .
H23A H32A 3.4823 no .
H23A H32B 2.2366 no .
H23A H32C 3.4347 no .
H23A H33A 3.5465 no .
H23B H31B 3.5188 no .
H23B H33A 2.2582 no .
H23B H33B 3.5495 no .
H23B H34A 3.5915 no .
H23B H34B 2.2322 no .
H23B H34C 3.2610 no .
H24A H33A 3.4715 no .
H24A H33B 2.2103 no .
H24A H34A 1.9858 no .
H24A H34B 3.2497 no .
H24A H34C 3.2832 no .
H24A H35A 3.5067 no .
H24A H36C 3.4383 no .
H24B H33B 3.5456 no .
H24B H34A 3.3921 no .
H24B H35A 2.1472 no .
H24B H35B 3.4754 no .
H24B H36A 3.2617 no .
H24B H36B 3.4604 no .
H24B H36C 2.1320 no .
H31A H32A 2.3024 no .
H31A H32B 2.8595 no .
H31A H32C 2.4509 no .
H31B H32A 2.4347 no .
H31B H32B 2.3158 no .
H31B H32C 2.8626 no .
H33A H34A 2.8616 no .
H33A H34B 2.4311 no .
H33A H34C 2.3148 no .
H33B H34A 2.3305 no .
H33B H34B 2.8642 no .
H33B H34C 2.4132 no .
H35A H36A 2.3686 no .
H35A H36B 2.8656 no .
H35A H36C 2.3725 no .
H35B H36A 2.3599 no .
H35B H36B 2.3813 no .
H35B H36C 2.8654 no .
H38 H39 2.3343 no .
H38 H48 3.4166 no .
H38 H50 2.6413 no .
H39 H40 2.3053 no .
H40 H41 2.3068 no .
H41 H42 2.3434 no .
H42 H60 2.8633 no .
H44 H45 2.3269 no .
H44 H56 2.3646 no .
H45 H46 2.3151 no .
H46 H47 2.3249 no .
H47 H48 2.3388 no .
H48 H54 3.0456 no .
H50 H51 2.3550 no .
H51 H52 2.3111 no .
H52 H53 2.3063 no .
H53 H54 2.3472 no .
H54 H60 3.2815 no .
H56 H57 2.3441 no .
H57 H58 2.3113 no .
H58 H59 2.3245 no .
H59 H60 2.3462 no .
H62 H63 2.3600 no .
H62 H68 2.8982 no .
H63 H64 2.3102 no .
H64 H65 2.3091 no .
H65 H66 2.3336 no .
H66 H74 2.4387 no .
H66 H80 3.3657 no .
H68 H69 2.3454 no .
H68 H78 3.0639 no .
H69 H70 2.3236 no .
H70 H71 2.3074 no .
H71 H72 2.3517 no .
H72 H80 2.6373 no .
H74 H75 2.3552 no .
H75 H76 2.3142 no .
H76 H77 2.3201 no .
H77 H78 2.3391 no .
H78 H84 2.8950 no .
H80 H81 2.3357 no .
H81 H82 2.3233 no .
H82 H83 2.3296 no .
H83 H84 2.3209 no .
Fe2 H39 3.3643 no 2_646
Fe3 H39 3.5938 no 2_646
Fe3 H53 3.5751 no .
Fe4 H45 3.5239 no 2_656
Fe4 H52 3.4567 no .
Fe4 H53 3.5625 no .
S1 H21C 3.3582 no 4_555
S1 H39 3.2593 no 2_646
S1 H40 3.5353 no 2_646
S1 H70 3.3548 no 2_546
S1 H71 3.0061 no 2_546
S2 H9 2.8102 no 2_656
S2 H45 3.3107 no 2_656
S2 H52 3.3475 no .
S3 H83 3.2662 no .
S3 H84 2.6711 no .
S3 H89A 3.4254 no .
S3 H89C 2.9807 no .
S4 H53 3.2310 no .
S5 H39 3.2442 no 2_646
S5 H40 2.9563 no 2_646
S5 H89A 3.0782 no .
S6 H20C 2.9801 no 2_656
S6 H21C 2.9774 no 4_555
S6 H38 3.5805 no 2_646
S6 H48 3.2868 no .
S6 H50 3.2517 no 2_646
S7 H45 2.8926 no 2_656
S7 H46 3.3545 no 2_656
S7 H52 2.9715 no .
S7 H66 3.3036 no .
S7 H74 3.3509 no .
O1 H19A 2.7447 no 3_556
O1 H19C 3.0989 no 3_556
O1 H80 2.7389 no 1_545
O2 H34A 2.8913 no 3_656
O2 H34C 3.5676 no 3_656
O2 H47 2.8390 no 2_646
O3 H20B 2.8243 no 3_656
O3 H70 2.7288 no 3_566
O4 H44 3.0135 no 2_656
O4 H56 2.6695 no 2_656
O4 H57 3.0583 no 2_656
O4 H83 2.8920 no .
O5 H2 3.5976 no 2_556
O5 H3 2.7557 no 2_556
O5 H19B 3.5399 no 2_556
O5 H36A 2.7951 no 4_555
O5 H36B 3.5186 no 4_555
O5 H36C 3.2681 no 4_555
O5 H71 2.6452 no 2_546
O5 H89A 3.5716 no .
O5 H89B 3.3074 no .
O5 H89C 2.6389 no .
N1 H40 3.0185 no 1_455
N1 H41 3.3543 no 1_455
N1 H77 2.7749 no .
N1 H78 2.5684 no .
N1 H82 3.2005 no 2_546
N1 H87 2.4974 no 2_546
C1 H76 2.9112 no .
C1 H77 3.5058 no .
C1 H81 3.1026 no 1_545
C2 H76 3.1341 no .
C2 H77 3.2175 no .
C2 H81 3.5514 no 1_545
C2 H89B 3.2022 no 2_546
C2 H89C 3.4824 no 2_546
C3 H76 3.3695 no .
C3 H80 3.5278 no 1_545
C3 H89B 3.1544 no 2_546
C4 H19C 3.4198 no 3_556
C4 H76 3.3843 no .
C4 H80 2.8192 no 1_545
C4 H81 3.3412 no 1_545
C5 H76 3.1199 no .
C5 H80 3.0638 no 1_545
C5 H81 2.9090 no 1_545
C6 H76 2.8572 no .
C6 H81 2.7651 no 1_545
C7 H38 3.2912 no 2_646
C7 H50 3.5135 no 2_646
C7 H54 3.0325 no .
C8 H48 3.5382 no .
C8 H50 3.3767 no 2_646
C8 H51 3.4879 no 2_646
C8 H54 3.3297 no .
C9 H48 3.3405 no 2_646
C9 H56 3.5611 no .
C10 H47 3.2202 no 2_646
C11 H54 3.4533 no .
C12 H38 3.4392 no 2_646
C12 H53 3.5153 no .
C12 H54 3.0897 no .
C13 H52 3.1067 no .
C13 H74 3.1679 no .
C13 H75 3.2425 no .
C14 H65 3.4091 no .
C14 H66 3.2413 no .
C14 H69 3.4397 no 3_566
C14 H74 3.3556 no .
C15 H69 3.1355 no 3_566
C16 H69 3.2914 no 3_566
C16 H70 3.0280 no 3_566
C17 H70 3.4860 no 3_566
C17 H75 3.3838 no .
C18 H52 3.5768 no .
C18 H53 3.4591 no .
C18 H75 2.8398 no .
C19 H19A 2.9666 no 3_556
C19 H19C 3.2969 no 3_556
C19 H35B 3.2054 no 3_556
C19 H36A 2.7732 no 3_556
C19 H36B 3.5214 no 3_556
C19 H62 3.4104 no 1_545
C19 H80 3.4247 no 1_545
C20 H21C 3.3026 no 3_656
C20 H24A 3.5762 no 3_656
C20 H34A 3.1154 no 3_656
C20 H47 3.0355 no 2_646
C20 H57 3.3813 no .
C21 H20B 3.1876 no 3_656
C21 H50 2.8474 no 3_666
C21 H70 3.2635 no 3_566
C22 H80 3.2452 no 1_545
C22 H81 3.5098 no 1_545
C24 H20B 3.5959 no 3_656
C24 H58 3.5041 no 3_656
C25 H58 3.1731 no 3_656
C26 H58 3.2211 no 3_656
C27 H58 3.0357 no 3_656
C28 H58 2.8994 no 3_656
C29 H58 2.8193 no 3_656
C30 H58 2.9681 no 3_656
C31 H81 3.5436 no 1_545
C32 H14 3.5917 no 1_545
C32 H46 3.1869 no 2_646
C32 H59 3.3961 no 3_656
C32 H65 3.3566 no 1_545
C32 H66 3.2966 no 1_545
C33 H53 3.1894 no .
C34 H23B 3.2014 no 3_656
C34 H34B 2.7380 no 3_656
C34 H34C 3.4962 no 3_656
C34 H58 3.5263 no 3_656
C35 H19A 3.5422 no 3_556
C35 H19C 3.4888 no 3_556
C35 H75 3.0058 no .
C35 H76 3.5919 no .
C36 H19A 3.0546 no 3_556
C36 H19B 3.1911 no 3_556
C36 H19C 3.5886 no 3_556
C36 H57 3.2385 no 3_656
C36 H58 3.4564 no 3_656
C37 H21B 3.1860 no 3_666
C38 H21B 3.2630 no 3_666
C39 H21B 3.1712 no 3_666
C39 H82 3.5197 no 2_646
C40 H21B 3.0113 no 3_666
C40 H82 3.5826 no 2_646
C41 H21B 2.9197 no 3_666
C41 H87 3.0658 no 2_646
C42 H15 3.4067 no 3_666
C42 H21B 3.0108 no 3_666
C42 H64 3.5415 no 3_666
C42 H87 3.4410 no 2_646
C43 H8 3.4317 no .
C44 H82 3.4933 no 2_646
C44 H83 3.5872 no 2_646
C45 H32A 3.0889 no 2_656
C45 H83 3.5978 no 2_646
C46 H8 3.4146 no .
C46 H31B 3.5056 no 2_656
C46 H32A 3.0134 no 2_656
C46 H32B 3.2276 no 2_656
C46 H51 3.0144 no 2_646
C46 H52 3.3536 no 2_646
C47 H8 2.9635 no .
C47 H20C 3.3525 no 2_656
C47 H51 2.9832 no 2_646
C48 H8 2.9535 no .
C50 H8 3.1049 no 2_656
C50 H21A 2.8605 no 3_666
C50 H21C 3.4458 no 3_666
C51 H8 2.8518 no 2_656
C51 H21A 3.2927 no 3_666
C51 H46 3.3980 no 2_656
C52 H46 3.4152 no 2_656
C53 H33A 3.2955 no .
C53 H33B 3.2200 no .
C54 H33A 3.2426 no .
C56 H20A 3.2792 no .
C57 H20A 2.9568 no .
C57 H36B 3.5964 no 3_656
C57 H36C 3.0659 no 3_656
C58 H34B 3.4025 no 3_656
C58 H36B 3.5523 no 3_656
C58 H36C 3.3772 no 3_656
C59 H34C 3.2949 no .
C59 H65 3.4824 no 3_666
C61 H68 3.3903 no 3_566
C62 H19C 3.0613 no 1_565
C62 H68 3.3231 no 3_566
C63 H19C 3.2521 no 1_565
C63 H77 3.5096 no 3_566
C63 H87 3.5410 no 4_564
C64 H41 3.3286 no 3_666
C64 H42 3.4738 no 3_666
C64 H87 3.3717 no 4_564
C65 H14 3.2641 no .
C65 H22B 3.5282 no 1_565
C65 H32C 2.8773 no 1_565
C65 H42 3.5865 no 3_666
C66 H14 3.2482 no .
C66 H22B 3.5388 no 1_565
C66 H32A 3.5606 no 1_565
C66 H32C 3.0353 no 1_565
C67 H19B 3.5740 no 1_565
C68 H74 3.2811 no 3_566
C69 H41 3.2015 no 1_455
C69 H74 3.1023 no 3_566
C69 H75 3.4102 no 3_566
C70 H21B 3.5814 no 3_566
C70 H35A 3.3156 no 3_566
C70 H36A 3.4584 no 3_566
C70 H40 3.4437 no 1_455
C71 H19B 3.2820 no 1_565
C71 H36A 3.1364 no 3_566
C72 H19B 2.9902 no 1_565
C72 H89A 3.4166 no 2_556
C72 H89B 3.3092 no 2_556
C74 H62 3.5004 no 3_566
C74 H68 3.1485 no 3_566
C74 H69 3.1778 no 3_566
C75 H18 3.4145 no .
C75 H35A 3.1819 no .
C75 H35B 3.4828 no .
C75 H62 3.2679 no 3_566
C75 H69 3.5146 no 3_566
C76 H35B 3.4733 no .
C76 H62 3.2807 no 3_566
C76 H63 3.1655 no 3_566
C77 H62 3.5313 no 3_566
C77 H63 2.8641 no 3_566
C78 H63 3.5318 no 3_566
C80 H22B 3.1029 no 1_565
C80 H31A 3.5070 no 1_565
C80 H89B 3.0341 no 2_556
C81 H22B 3.3303 no 1_565
C81 H31A 2.9118 no 1_565
C81 H32A 3.5628 no 1_565
C81 H89B 2.8899 no 2_556
C82 H31A 3.5339 no 1_565
C82 H44 3.4581 no 2_656
C82 H45 3.4743 no 2_656
C82 H89B 3.5715 no 2_556
C83 H44 3.4426 no 2_656
C83 H45 3.1061 no 2_656
C85 H3 3.4155 no 2_556
C85 H36A 3.4458 no 4_555
C85 H36C 3.4621 no 4_555
C85 H57 3.5125 no 2_656
C85 H83 2.9857 no .
C85 H89C 3.3156 no .
C86 H2 3.3186 no 2_556
C86 H3 3.2668 no 2_556
C86 H64 3.1267 no 4_565
C86 H83 2.8369 no .
C87 H2 3.2355 no 2_556
C87 H41 3.5107 no 2_656
C87 H42 3.5797 no 2_656
C87 H63 3.3295 no 4_565
C87 H64 2.7302 no 4_565
C87 H77 3.5758 no 2_556
C87 H82 3.1731 no .
C87 H83 3.1105 no .
C88 H77 2.9996 no .
C88 H78 3.0822 no .
C88 H81 3.4045 no 2_546
C88 H82 3.4690 no 2_546
C88 H87 3.2852 no 2_546
C89 H2 3.5876 no 2_556
C89 H72 3.0052 no 2_546
C89 H81 3.5746 no 2_546
C90 H32B 3.4729 no 1_565
C90 H34C 3.2972 no 3_666
C90 H46 3.3418 no 2_656
C90 H51 3.3931 no .
C90 H59 3.3373 no 3_666
C91 H33B 3.3721 no 3_666
C91 H34C 3.4161 no 3_666
C92 H21A 3.5987 no 3_666
H2 O5 3.5976 no 2_546
H2 C86 3.3186 no 2_546
H2 C87 3.2355 no 2_546
H2 C89 3.5876 no 2_546
H2 H77 3.0669 no .
H2 H87 3.4722 no 2_546
H2 H89B 3.3279 no 2_546
H2 H89C 3.1501 no 2_546
H3 O5 2.7557 no 2_546
H3 C85 3.4155 no 2_546
H3 C86 3.2668 no 2_546
H3 H36A 3.2401 no 3_556
H3 H63 3.4379 no 3_566
H3 H89B 3.2437 no 2_546
H3 H89C 3.5791 no 2_546
H6 H39 3.3838 no 2_646
H6 H76 3.2329 no .
H6 H81 3.0484 no 1_545
H8 C43 3.4317 no .
H8 C46 3.4146 no .
H8 C47 2.9635 no .
H8 C48 2.9535 no .
H8 C50 3.1049 no 2_646
H8 C51 2.8518 no 2_646
H8 H47 3.2212 no .
H8 H48 3.1825 no .
H8 H50 3.0794 no 2_646
H8 H51 2.6475 no 2_646
H9 S2 2.8102 no 2_646
H9 H48 3.3519 no 2_646
H9 H56 3.1690 no .
H12 H38 3.5885 no 2_646
H12 H53 3.1771 no .
H12 H54 3.4261 no .
H14 C32 3.5917 no 1_565
H14 C65 3.2641 no .
H14 C66 3.2482 no .
H14 H32A 3.3770 no 1_565
H14 H32B 3.3875 no 1_565
H14 H32C 3.4151 no 1_565
H14 H65 2.7134 no .
H14 H66 2.6903 no .
H14 H74 3.4987 no .
H15 C42 3.4067 no 3_666
H15 H42 3.2160 no 3_666
H15 H60 3.2514 no 3_666
H15 H65 3.4389 no .
H15 H69 3.3649 no 3_566
H18 C75 3.4145 no .
H18 H53 3.0966 no .
H18 H75 2.7592 no .
H19A O1 2.7447 no 3_556
H19A C19 2.9666 no 3_556
H19A C35 3.5422 no 3_556
H19A C36 3.0546 no 3_556
H19A H19A 2.8712 no 3_556
H19A H19C 2.7842 no 3_556
H19A H22A 3.1329 no 3_556
H19A H35B 3.0139 no 3_556
H19A H36A 2.5415 no 3_556
H19A H36B 2.8671 no 3_556
H19B O5 3.5399 no 2_546
H19B C36 3.1911 no 3_556
H19B C67 3.5740 no 1_545
H19B C71 3.2820 no 1_545
H19B C72 2.9902 no 1_545
H19B H35B 3.3347 no 3_556
H19B H36A 2.3245 no 3_556
H19B H36B 3.4570 no 3_556
H19B H62 3.3319 no 1_545
H19B H71 3.4065 no 1_545
H19B H72 2.9356 no 1_545
H19B H80 3.1026 no 1_545
H19C O1 3.0989 no 3_556
H19C C4 3.4198 no 3_556
H19C C19 3.2969 no 3_556
H19C C35 3.4888 no 3_556
H19C C36 3.5886 no 3_556
H19C C62 3.0613 no 1_545
H19C C63 3.2521 no 1_545
H19C H19A 2.7842 no 3_556
H19C H19C 3.5188 no 3_556
H19C H35B 2.7571 no 3_556
H19C H36A 3.0363 no 3_556
H19C H62 2.7723 no 1_545
H19C H63 3.0941 no 1_545
H20A C56 3.2792 no .
H20A C57 2.9568 no .
H20A H34A 3.3068 no 3_656
H20A H56 3.1117 no .
H20A H57 2.5139 no .
H20B O3 2.8243 no 3_656
H20B C21 3.1876 no 3_656
H20B C24 3.5959 no 3_656
H20B H21A 3.5227 no 3_656
H20B H21C 2.7233 no 3_656
H20B H24A 2.7988 no 3_656
H20B H24B 3.5216 no 3_656
H20B H34A 2.6653 no 3_656
H20B H47 3.2659 no 2_646
H20B H57 3.5193 no .
H20C S6 2.9801 no 2_646
H20C C47 3.3525 no 2_646
H20C H21C 3.0492 no 3_656
H20C H47 2.5524 no 2_646
H20C H48 3.2088 no 2_646
H21A C50 2.8605 no 3_666
H21A C51 3.2927 no 3_666
H21A C92 3.5987 no 3_666
H21A H20B 3.5227 no 3_656
H21A H50 2.4097 no 3_666
H21A H51 3.1869 no 3_666
H21B C37 3.1860 no 3_666
H21B C38 3.2630 no 3_666
H21B C39 3.1712 no 3_666
H21B C40 3.0113 no 3_666
H21B C41 2.9197 no 3_666
H21B C42 3.0108 no 3_666
H21B C70 3.5814 no 3_566
H21B H40 3.5027 no 3_666
H21B H41 3.3621 no 3_666
H21B H42 3.4931 no 3_666
H21B H50 3.0014 no 3_666
H21B H70 2.8883 no 3_566
H21C S1 3.3582 no 4_554
H21C S6 2.9774 no 4_554
H21C C20 3.3026 no 3_656
H21C C50 3.4458 no 3_666
H21C H20B 2.7233 no 3_656
H21C H20C 3.0492 no 3_656
H21C H50 2.6772 no 3_666
H21C H51 3.5206 no 3_666
H22A H19A 3.1329 no 3_556
H22A H80 3.5287 no 1_545
H22B C65 3.5282 no 1_545
H22B C66 3.5388 no 1_545
H22B C80 3.1029 no 1_545
H22B C81 3.3303 no 1_545
H22B H80 2.6348 no 1_545
H22B H81 3.0754 no 1_545
H23A H47 3.3760 no 2_646
H23A H59 3.3657 no 3_656
H23B C34 3.2014 no 3_656
H23B H34A 3.2396 no 3_656
H23B H34B 2.9972 no 3_656
H23B H34C 2.8387 no 3_656
H24A C20 3.5762 no 3_656
H24A H20B 2.7988 no 3_656
H24A H57 3.5492 no 3_656
H24A H58 3.4253 no 3_656
H24B H20B 3.5216 no 3_656
H24B H57 3.1884 no 3_656
H24B H58 3.4388 no 3_656
H24B H70 2.9337 no 3_566
H31A C80 3.5070 no 1_545
H31A C81 2.9118 no 1_545
H31A C82 3.5339 no 1_545
H31A H80 3.6000 no 1_545
H31A H81 2.5682 no 1_545
H31B C46 3.5056 no 2_646
H31B H38 3.4246 no 2_646
H32A C45 3.0889 no 2_646
H32A C46 3.0134 no 2_646
H32A C66 3.5606 no 1_545
H32A C81 3.5628 no 1_545
H32A H14 3.3770 no 1_545
H32A H45 2.8697 no 2_646
H32A H46 2.7439 no 2_646
H32A H66 2.9175 no 1_545
H32B C46 3.2276 no 2_646
H32B C90 3.4729 no 1_545
H32B H14 3.3875 no 1_545
H32B H46 2.7700 no 2_646
H32B H59 2.7799 no 3_656
H32B H65 3.5355 no 1_545
H32C C65 2.8773 no 1_545
H32C C66 3.0353 no 1_545
H32C H14 3.4151 no 1_545
H32C H59 3.1509 no 3_656
H32C H65 2.5163 no 1_545
H32C H66 2.7934 no 1_545
H33A C53 3.2955 no .
H33A C54 3.2426 no .
H33A H53 2.8560 no .
H33A H54 2.7553 no .
H33B C53 3.2200 no .
H33B C91 3.3721 no 3_666
H33B H53 2.7292 no .
H34A O2 2.8913 no 3_656
H34A C20 3.1154 no 3_656
H34A H20A 3.3068 no 3_656
H34A H20B 2.6653 no 3_656
H34A H23B 3.2396 no 3_656
H34A H34B 3.3530 no 3_656
H34A H58 3.3113 no 3_656
H34B C34 2.7380 no 3_656
H34B C58 3.4025 no 3_656
H34B H23B 2.9972 no 3_656
H34B H34A 3.3530 no 3_656
H34B H34B 2.0917 no 3_656
H34B H34C 2.5577 no 3_656
H34B H58 3.1016 no 3_656
H34C O2 3.5676 no 3_656
H34C C34 3.4962 no 3_656
H34C C59 3.2949 no .
H34C C90 3.2972 no 3_666
H34C C91 3.4161 no 3_666
H34C H23B 2.8387 no 3_656
H34C H34B 2.5577 no 3_656
H34C H59 3.0207 no .
H35A C70 3.3156 no 3_566
H35A C75 3.1819 no .
H35A H70 3.1778 no 3_566
H35A H75 2.3161 no .
H35A H76 3.5224 no .
H35B C19 3.2054 no 3_556
H35B C75 3.4828 no .
H35B C76 3.4733 no .
H35B H19A 3.0139 no 3_556
H35B H19B 3.3347 no 3_556
H35B H19C 2.7571 no 3_556
H35B H75 2.8987 no .
H35B H76 2.8756 no .
H36A O5 2.7951 no 4_554
H36A C19 2.7732 no 3_556
H36A C70 3.4584 no 3_566
H36A C71 3.1364 no 3_566
H36A C85 3.4458 no 4_554
H36A H3 3.2401 no 3_556
H36A H19A 2.5415 no 3_556
H36A H19B 2.3245 no 3_556
H36A H19C 3.0363 no 3_556
H36A H70 3.5028 no 3_566
H36A H71 2.9504 no 3_566
H36B O5 3.5186 no 4_554
H36B C19 3.5214 no 3_556
H36B C57 3.5964 no 3_656
H36B C58 3.5523 no 3_656
H36B H19A 2.8671 no 3_556
H36B H19B 3.4570 no 3_556
H36B H57 3.2840 no 3_656
H36B H58 3.2062 no 3_656
H36B H64 3.3900 no 1_545
H36C O5 3.2681 no 4_554
H36C C57 3.0659 no 3_656
H36C C58 3.3772 no 3_656
H36C C85 3.4621 no 4_554
H36C H57 2.3913 no 3_656
H36C H58 3.0241 no 3_656
H36C H70 3.4670 no 3_566
H36C H71 3.5491 no 3_566
H38 S6 3.5805 no 2_656
H38 C7 3.2912 no 2_656
H38 C12 3.4392 no 2_656
H38 H12 3.5885 no 2_656
H38 H31B 3.4246 no 2_656
H39 Fe2 3.3643 no 2_656
H39 Fe3 3.5938 no 2_656
H39 S1 3.2593 no 2_656
H39 S5 3.2442 no 2_656
H39 H6 3.3838 no 2_656
H40 S1 3.5353 no 2_656
H40 S5 2.9563 no 2_656
H40 N1 3.0185 no 1_655
H40 C70 3.4437 no 1_655
H40 H21B 3.5027 no 3_666
H40 H70 3.5714 no 1_655
H41 N1 3.3543 no 1_655
H41 C64 3.3286 no 3_666
H41 C69 3.2015 no 1_655
H41 C87 3.5107 no 2_646
H41 H21B 3.3621 no 3_666
H41 H64 3.1318 no 3_666
H41 H69 3.0693 no 1_655
H41 H87 2.8275 no 2_646
H42 C64 3.4738 no 3_666
H42 C65 3.5865 no 3_666
H42 C87 3.5797 no 2_646
H42 H15 3.2160 no 3_666
H42 H21B 3.4931 no 3_666
H42 H64 2.9069 no 3_666
H42 H65 3.1266 no 3_666
H42 H87 3.4856 no 2_646
H44 O4 3.0135 no 2_646
H44 C82 3.4581 no 2_646
H44 C83 3.4426 no 2_646
H44 H82 2.9906 no 2_646
H44 H83 2.9504 no 2_646
H45 Fe4 3.5239 no 2_646
H45 S2 3.3107 no 2_646
H45 S7 2.8926 no 2_646
H45 C82 3.4743 no 2_646
H45 C83 3.1061 no 2_646
H45 H32A 2.8697 no 2_656
H45 H82 3.5990 no 2_646
H45 H83 2.9655 no 2_646
H46 S7 3.3545 no 2_646
H46 C32 3.1869 no 2_656
H46 C51 3.3980 no 2_646
H46 C52 3.4152 no 2_646
H46 C90 3.3418 no 2_646
H46 H32A 2.7439 no 2_656
H46 H32B 2.7700 no 2_656
H46 H51 2.7611 no 2_646
H46 H52 2.7992 no 2_646
H47 O2 2.8390 no 2_656
H47 C10 3.2202 no 2_656
H47 C20 3.0355 no 2_656
H47 H8 3.2212 no .
H47 H20B 3.2659 no 2_656
H47 H20C 2.5524 no 2_656
H47 H23A 3.3760 no 2_656
H47 H51 2.7307 no 2_646
H48 S6 3.2868 no .
H48 C8 3.5382 no .
H48 C9 3.3405 no 2_656
H48 H8 3.1825 no .
H48 H9 3.3519 no 2_656
H48 H20C 3.2088 no 2_656
H50 S6 3.2517 no 2_656
H50 C7 3.5135 no 2_656
H50 C8 3.3767 no 2_656
H50 C21 2.8474 no 3_666
H50 H8 3.0794 no 2_656
H50 H21A 2.4097 no 3_666
H50 H21B 3.0014 no 3_666
H50 H21C 2.6772 no 3_666
H51 C8 3.4879 no 2_656
H51 C46 3.0144 no 2_656
H51 C47 2.9832 no 2_656
H51 C90 3.3931 no .
H51 H8 2.6475 no 2_656
H51 H21A 3.1869 no 3_666
H51 H21C 3.5206 no 3_666
H51 H46 2.7611 no 2_656
H51 H47 2.7307 no 2_656
H52 Fe4 3.4567 no .
H52 S2 3.3475 no .
H52 S7 2.9715 no .
H52 C13 3.1067 no .
H52 C18 3.5768 no .
H52 C46 3.3536 no 2_656
H52 H46 2.7992 no 2_656
H53 Fe3 3.5751 no .
H53 Fe4 3.5625 no .
H53 S4 3.2310 no .
H53 C12 3.5153 no .
H53 C18 3.4591 no .
H53 C33 3.1894 no .
H53 H12 3.1771 no .
H53 H18 3.0966 no .
H53 H33A 2.8560 no .
H53 H33B 2.7292 no .
H54 C7 3.0325 no .
H54 C8 3.3297 no .
H54 C11 3.4533 no .
H54 C12 3.0897 no .
H54 H12 3.4261 no .
H54 H33A 2.7553 no .
H56 O4 2.6695 no 2_646
H56 C9 3.5611 no .
H56 H9 3.1690 no .
H56 H20A 3.1117 no .
H57 O4 3.0583 no 2_646
H57 C20 3.3813 no .
H57 C36 3.2385 no 3_656
H57 C85 3.5125 no 2_646
H57 H20A 2.5139 no .
H57 H20B 3.5193 no .
H57 H24A 3.5492 no 3_656
H57 H24B 3.1884 no 3_656
H57 H36B 3.2840 no 3_656
H57 H36C 2.3913 no 3_656
H58 C24 3.5041 no 3_656
H58 C25 3.1731 no 3_656
H58 C26 3.2211 no 3_656
H58 C27 3.0357 no 3_656
H58 C28 2.8994 no 3_656
H58 C29 2.8193 no 3_656
H58 C30 2.9681 no 3_656
H58 C34 3.5263 no 3_656
H58 C36 3.4564 no 3_656
H58 H24A 3.4253 no 3_656
H58 H24B 3.4388 no 3_656
H58 H34A 3.3113 no 3_656
H58 H34B 3.1016 no 3_656
H58 H36B 3.2062 no 3_656
H58 H36C 3.0241 no 3_656
H59 C32 3.3961 no 3_656
H59 C90 3.3373 no 3_666
H59 H23A 3.3657 no 3_656
H59 H32B 2.7799 no 3_656
H59 H32C 3.1509 no 3_656
H59 H34C 3.0207 no .
H59 H65 3.3357 no 3_666
H60 H15 3.2514 no 3_666
H62 C19 3.4104 no 1_565
H62 C74 3.5004 no 3_566
H62 C75 3.2679 no 3_566
H62 C76 3.2807 no 3_566
H62 C77 3.5313 no 3_566
H62 H19B 3.3319 no 1_565
H62 H19C 2.7723 no 1_565
H62 H68 3.4674 no 3_566
H63 C76 3.1655 no 3_566
H63 C77 2.8641 no 3_566
H63 C78 3.5318 no 3_566
H63 C87 3.3295 no 4_564
H63 H3 3.4379 no 3_566
H63 H19C 3.0941 no 1_565
H63 H76 3.2354 no 3_566
H63 H77 2.7465 no 3_566
H63 H87 3.1039 no 4_564
H64 C42 3.5415 no 3_666
H64 C86 3.1267 no 4_564
H64 C87 2.7302 no 4_564
H64 H36B 3.3900 no 1_565
H64 H41 3.1318 no 3_666
H64 H42 2.9069 no 3_666
H64 H87 2.7593 no 4_564
H65 C14 3.4091 no .
H65 C32 3.3566 no 1_565
H65 C59 3.4824 no 3_666
H65 H14 2.7134 no .
H65 H15 3.4389 no .
H65 H32B 3.5355 no 1_565
H65 H32C 2.5163 no 1_565
H65 H42 3.1266 no 3_666
H65 H59 3.3357 no 3_666
H66 S7 3.3036 no .
H66 C14 3.2413 no .
H66 C32 3.2966 no 1_565
H66 H14 2.6903 no .
H66 H32A 2.9175 no 1_565
H66 H32C 2.7934 no 1_565
H68 C61 3.3903 no 3_566
H68 C62 3.3231 no 3_566
H68 C74 3.1485 no 3_566
H68 H62 3.4674 no 3_566
H68 H68 3.4527 no 3_566
H68 H74 2.8807 no 3_566
H69 C14 3.4397 no 3_566
H69 C15 3.1355 no 3_566
H69 C16 3.2914 no 3_566
H69 C74 3.1778 no 3_566
H69 C75 3.5146 no 3_566
H69 H15 3.3649 no 3_566
H69 H41 3.0693 no 1_455
H69 H74 2.5200 no 3_566
H69 H75 3.1681 no 3_566
H70 S1 3.3548 no 2_556
H70 O3 2.7288 no 3_566
H70 C16 3.0280 no 3_566
H70 C17 3.4860 no 3_566
H70 C21 3.2635 no 3_566
H70 H21B 2.8883 no 3_566
H70 H24B 2.9337 no 3_566
H70 H35A 3.1778 no 3_566
H70 H36A 3.5028 no 3_566
H70 H36C 3.4670 no 3_566
H70 H40 3.5714 no 1_455
H71 S1 3.0061 no 2_556
H71 O5 2.6452 no 2_556
H71 H19B 3.4065 no 1_565
H71 H36A 2.9504 no 3_566
H71 H36C 3.5491 no 3_566
H71 H89A 3.2198 no 2_556
H71 H89B 3.4946 no 2_556
H71 H89C 3.5577 no 2_556
H72 C89 3.0052 no 2_556
H72 H19B 2.9356 no 1_565
H72 H89A 2.7357 no 2_556
H72 H89B 2.4312 no 2_556
H72 H89C 3.5195 no 2_556
H74 S7 3.3509 no .
H74 C13 3.1679 no .
H74 C14 3.3556 no .
H74 C68 3.2811 no 3_566
H74 C69 3.1023 no 3_566
H74 H14 3.4987 no .
H74 H68 2.8807 no 3_566
H74 H69 2.5200 no 3_566
H75 C13 3.2425 no .
H75 C17 3.3838 no .
H75 C18 2.8398 no .
H75 C35 3.0058 no .
H75 C69 3.4102 no 3_566
H75 H18 2.7592 no .
H75 H35A 2.3161 no .
H75 H35B 2.8987 no .
H75 H69 3.1681 no 3_566
H76 C1 2.9112 no .
H76 C2 3.1341 no .
H76 C3 3.3695 no .
H76 C4 3.3843 no .
H76 C5 3.1199 no .
H76 C6 2.8572 no .
H76 C35 3.5919 no .
H76 H6 3.2329 no .
H76 H35A 3.5224 no .
H76 H35B 2.8756 no .
H76 H63 3.2354 no 3_566
H77 N1 2.7749 no .
H77 C1 3.5058 no .
H77 C2 3.2175 no .
H77 C63 3.5096 no 3_566
H77 C87 3.5758 no 2_546
H77 C88 2.9996 no .
H77 H2 3.0669 no .
H77 H63 2.7465 no 3_566
H77 H87 3.0072 no 2_546
H77 H89A 3.5740 no .
H78 N1 2.5684 no .
H78 C88 3.0822 no .
H80 O1 2.7389 no 1_565
H80 C3 3.5278 no 1_565
H80 C4 2.8192 no 1_565
H80 C5 3.0638 no 1_565
H80 C19 3.4247 no 1_565
H80 C22 3.2452 no 1_565
H80 H19B 3.1026 no 1_565
H80 H22A 3.5287 no 1_565
H80 H22B 2.6348 no 1_565
H80 H31A 3.6000 no 1_565
H80 H89B 3.1286 no 2_556
H81 C1 3.1026 no 1_565
H81 C2 3.5514 no 1_565
H81 C4 3.3412 no 1_565
H81 C5 2.9090 no 1_565
H81 C6 2.7651 no 1_565
H81 C22 3.5098 no 1_565
H81 C31 3.5436 no 1_565
H81 C88 3.4045 no 2_556
H81 C89 3.5746 no 2_556
H81 H6 3.0484 no 1_565
H81 H22B 3.0754 no 1_565
H81 H31A 2.5682 no 1_565
H81 H89B 2.8700 no 2_556
H82 N1 3.2005 no 2_556
H82 C39 3.5197 no 2_656
H82 C40 3.5826 no 2_656
H82 C44 3.4933 no 2_656
H82 C87 3.1731 no .
H82 C88 3.4690 no 2_556
H82 H44 2.9906 no 2_656
H82 H45 3.5990 no 2_656
H82 H87 3.0624 no .
H83 S3 3.2662 no .
H83 O4 2.8920 no .
H83 C44 3.5872 no 2_656
H83 C45 3.5978 no 2_656
H83 C85 2.9857 no .
H83 C86 2.8369 no .
H83 C87 3.1105 no .
H83 H44 2.9504 no 2_656
H83 H45 2.9655 no 2_656
H84 S3 2.6711 no .
H87 N1 2.4974 no 2_556
H87 C41 3.0658 no 2_656
H87 C42 3.4410 no 2_656
H87 C63 3.5410 no 4_565
H87 C64 3.3717 no 4_565
H87 C88 3.2852 no 2_556
H87 H2 3.4722 no 2_556
H87 H41 2.8275 no 2_656
H87 H42 3.4856 no 2_656
H87 H63 3.1039 no 4_565
H87 H64 2.7593 no 4_565
H87 H77 3.0072 no 2_556
H87 H82 3.0624 no .
H89A S3 3.4254 no .
H89A S5 3.0782 no .
H89A O5 3.5716 no .
H89A C72 3.4166 no 2_546
H89A H71 3.2198 no 2_546
H89A H72 2.7357 no 2_546
H89A H77 3.5740 no .
H89B O5 3.3074 no .
H89B C2 3.2022 no 2_556
H89B C3 3.1544 no 2_556
H89B C72 3.3092 no 2_546
H89B C80 3.0341 no 2_546
H89B C81 2.8899 no 2_546
H89B C82 3.5715 no 2_546
H89B H2 3.3279 no 2_556
H89B H3 3.2437 no 2_556
H89B H71 3.4946 no 2_546
H89B H72 2.4312 no 2_546
H89B H80 3.1286 no 2_546
H89B H81 2.8700 no 2_546
H89C S3 2.9807 no .
H89C O5 2.6389 no .
H89C C2 3.4824 no 2_556
H89C C85 3.3156 no .
H89C H2 3.1501 no 2_556
H89C H3 3.5791 no 2_556
H89C H71 3.5577 no 2_546
H89C H72 3.5195 no 2_546
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_3
_geom_torsion_site_symmetry_4
Fe2 Fe1 Fe3 Fe2 0.000(11) no . .
Fe2 Fe1 Fe3 Fe4 70.730(15) no . .
Fe2 Fe1 Fe3 S1 -66.184(17) no . .
Fe2 Fe1 Fe3 S2 136.21(2) no . .
Fe2 Fe1 Fe3 S4 37.049(16) no . .
Fe2 Fe1 Fe3 S6 -131.39(4) no . .
Fe3 Fe1 Fe2 Fe3 0.000(11) no . .
Fe3 Fe1 Fe2 Fe4 -70.953(15) no . .
Fe3 Fe1 Fe2 S1 65.009(15) no . .
Fe3 Fe1 Fe2 S3 -136.02(2) no . .
Fe3 Fe1 Fe2 S4 -37.344(17) no . .
Fe3 Fe1 Fe2 S5 131.19(4) no . .
Fe2 Fe1 Fe4 Fe2 -0.000(12) no . .
Fe2 Fe1 Fe4 Fe3 -70.166(17) no . .
Fe2 Fe1 Fe4 S2 -132.566(19) no . .
Fe2 Fe1 Fe4 S3 62.404(15) no . .
Fe2 Fe1 Fe4 S4 -34.909(17) no . .
Fe2 Fe1 Fe4 S7 142.10(3) no . .
Fe4 Fe1 Fe2 Fe3 70.953(15) no . .
Fe4 Fe1 Fe2 Fe4 -0.000(12) no . .
Fe4 Fe1 Fe2 S1 135.96(2) no . .
Fe4 Fe1 Fe2 S3 -65.071(16) no . .
Fe4 Fe1 Fe2 S4 33.609(16) no . .
Fe4 Fe1 Fe2 S5 -157.86(4) no . .
Fe2 Fe1 S1 Fe2 -0.000(11) no . .
Fe2 Fe1 S1 Fe3 75.83(3) no . .
S1 Fe1 Fe2 Fe3 -65.01(3) no . .
S1 Fe1 Fe2 Fe4 -135.96(4) no . .
S1 Fe1 Fe2 S1 -0.00(3) no . .
S1 Fe1 Fe2 S3 158.97(4) no . .
S1 Fe1 Fe2 S4 -102.35(4) no . .
S1 Fe1 Fe2 S5 66.18(4) no . .
Fe2 Fe1 S2 Fe3 -37.54(3) no . .
Fe2 Fe1 S2 Fe4 40.59(3) no . .
S2 Fe1 Fe2 Fe3 33.67(3) no . .
S2 Fe1 Fe2 Fe4 -37.28(3) no . .
S2 Fe1 Fe2 S1 98.68(3) no . .
S2 Fe1 Fe2 S3 -102.35(3) no . .
S2 Fe1 Fe2 S4 -3.67(3) no . .
S2 Fe1 Fe2 S5 164.86(4) no . .
Fe2 Fe1 S3 Fe2 0.000(12) no . .
Fe2 Fe1 S3 Fe4 -78.28(3) no . .
S3 Fe1 Fe2 Fe3 136.02(4) no . .
S3 Fe1 Fe2 Fe4 65.07(3) no . .
S3 Fe1 Fe2 S1 -158.97(4) no . .
S3 Fe1 Fe2 S3 0.00(3) no . .
S3 Fe1 Fe2 S4 98.68(4) no . .
S3 Fe1 Fe2 S5 -92.79(5) no . .
Fe2 Fe1 O4 C85 15.8(4) no . .
O4 Fe1 Fe2 Fe3 -169.71(16) no . .
O4 Fe1 Fe2 Fe4 119.34(16) no . .
O4 Fe1 Fe2 S1 -104.70(16) no . .
O4 Fe1 Fe2 S3 54.27(16) no . .
O4 Fe1 Fe2 S4 152.95(16) no . .
O4 Fe1 Fe2 S5 -38.52(17) no . .
Fe3 Fe1 Fe4 Fe2 70.166(17) no . .
Fe3 Fe1 Fe4 Fe3 -0.000(11) no . .
Fe3 Fe1 Fe4 S2 -62.399(16) no . .
Fe3 Fe1 Fe4 S3 132.570(19) no . .
Fe3 Fe1 Fe4 S4 35.258(16) no . .
Fe3 Fe1 Fe4 S7 -147.73(3) no . .
Fe4 Fe1 Fe3 Fe2 -70.730(15) no . .
Fe4 Fe1 Fe3 Fe4 0.000(11) no . .
Fe4 Fe1 Fe3 S1 -136.91(2) no . .
Fe4 Fe1 Fe3 S2 65.480(15) no . .
Fe4 Fe1 Fe3 S4 -33.681(16) no . .
Fe4 Fe1 Fe3 S6 157.88(4) no . .
Fe3 Fe1 S1 Fe2 -75.83(3) no . .
Fe3 Fe1 S1 Fe3 0.000(12) no . .
S1 Fe1 Fe3 Fe2 66.18(3) no . .
S1 Fe1 Fe3 Fe4 136.91(4) no . .
S1 Fe1 Fe3 S1 0.00(3) no . .
S1 Fe1 Fe3 S2 -157.61(4) no . .
S1 Fe1 Fe3 S4 103.23(4) no . .
S1 Fe1 Fe3 S6 -65.21(5) no . .
Fe3 Fe1 S2 Fe3 0.000(12) no . .
Fe3 Fe1 S2 Fe4 78.13(3) no . .
S2 Fe1 Fe3 Fe2 -136.21(4) no . .
S2 Fe1 Fe3 Fe4 -65.48(3) no . .
S2 Fe1 Fe3 S1 157.61(4) no . .
S2 Fe1 Fe3 S2 -0.00(3) no . .
S2 Fe1 Fe3 S4 -99.16(4) no . .
S2 Fe1 Fe3 S6 92.40(5) no . .
Fe3 Fe1 S3 Fe2 37.66(3) no . .
Fe3 Fe1 S3 Fe4 -40.63(3) no . .
S3 Fe1 Fe3 Fe2 -33.70(3) no . .
S3 Fe1 Fe3 Fe4 37.03(3) no . .
S3 Fe1 Fe3 S1 -99.89(3) no . .
S3 Fe1 Fe3 S2 102.51(3) no . .
S3 Fe1 Fe3 S4 3.35(3) no . .
S3 Fe1 Fe3 S6 -165.09(4) no . .
Fe3 Fe1 O4 C85 -145.42(12) no . .
O4 Fe1 Fe3 Fe2 168.55(18) no . .
O4 Fe1 Fe3 Fe4 -120.72(18) no . .
O4 Fe1 Fe3 S1 102.37(18) no . .
O4 Fe1 Fe3 S2 -55.24(18) no . .
O4 Fe1 Fe3 S4 -154.40(18) no . .
O4 Fe1 Fe3 S6 37.16(19) no . .
Fe4 Fe1 S1 Fe2 -38.27(3) no . .
Fe4 Fe1 S1 Fe3 37.56(3) no . .
S1 Fe1 Fe4 Fe2 35.62(3) no . .
S1 Fe1 Fe4 Fe3 -34.54(3) no . .
S1 Fe1 Fe4 S2 -96.94(3) no . .
S1 Fe1 Fe4 S3 98.03(3) no . .
S1 Fe1 Fe4 S4 0.71(3) no . .
S1 Fe1 Fe4 S7 177.72(3) no . .
Fe4 Fe1 S2 Fe3 -78.13(3) no . .
Fe4 Fe1 S2 Fe4 -0.000(11) no . .
S2 Fe1 Fe4 Fe2 132.57(3) no . .
S2 Fe1 Fe4 Fe3 62.40(3) no . .
S2 Fe1 Fe4 S2 0.00(3) no . .
S2 Fe1 Fe4 S3 -165.03(4) no . .
S2 Fe1 Fe4 S4 97.66(3) no . .
S2 Fe1 Fe4 S7 -85.33(4) no . .
Fe4 Fe1 S3 Fe2 78.28(3) no . .
Fe4 Fe1 S3 Fe4 0.000(11) no . .
S3 Fe1 Fe4 Fe2 -62.40(3) no . .
S3 Fe1 Fe4 Fe3 -132.57(3) no . .
S3 Fe1 Fe4 S2 165.03(4) no . .
S3 Fe1 Fe4 S3 -0.00(3) no . .
S3 Fe1 Fe4 S4 -97.31(3) no . .
S3 Fe1 Fe4 S7 79.70(4) no . .
Fe4 Fe1 O4 C85 113.00(18) no . .
O4 Fe1 Fe4 Fe2 -142.52(11) no . .
O4 Fe1 Fe4 Fe3 147.31(11) no . .
O4 Fe1 Fe4 S2 84.91(11) no . .
O4 Fe1 Fe4 S3 -80.12(11) no . .
O4 Fe1 Fe4 S4 -177.43(11) no . .
O4 Fe1 Fe4 S7 -0.42(12) no . .
S1 Fe1 S2 Fe3 18.45(4) no . .
S1 Fe1 S2 Fe4 96.58(4) no . .
S2 Fe1 S1 Fe2 -93.77(4) no . .
S2 Fe1 S1 Fe3 -17.94(4) no . .
S1 Fe1 S3 Fe2 -17.58(4) no . .
S1 Fe1 S3 Fe4 -95.87(4) no . .
S3 Fe1 S1 Fe2 16.91(4) no . .
S3 Fe1 S1 Fe3 92.74(4) no . .
S1 Fe1 O4 C85 -64.7(3) no . .
O4 Fe1 S1 Fe2 139.96(11) no . .
O4 Fe1 S1 Fe3 -144.21(11) no . .
S2 Fe1 S3 Fe2 90.84(4) no . .
S2 Fe1 S3 Fe4 12.56(4) no . .
S3 Fe1 S2 Fe3 -90.62(4) no . .
S3 Fe1 S2 Fe4 -12.49(4) no . .
S2 Fe1 O4 C85 171.40(17) no . .
O4 Fe1 S2 Fe3 155.38(9) no . .
O4 Fe1 S2 Fe4 -126.49(9) no . .
S3 Fe1 O4 C85 57.4(2) no . .
O4 Fe1 S3 Fe2 -153.24(9) no . .
O4 Fe1 S3 Fe4 128.48(9) no . .
Fe1 Fe2 Fe3 Fe1 0.000(11) no . .
Fe1 Fe2 Fe3 Fe4 -69.918(18) no . .
Fe1 Fe2 Fe3 S1 62.036(15) no . .
Fe1 Fe2 Fe3 S2 -34.582(17) no . .
Fe1 Fe2 Fe3 S4 -132.248(19) no . .
Fe1 Fe2 Fe3 S6 135.27(4) no . .
Fe1 Fe2 Fe4 Fe1 -0.000(11) no . .
Fe1 Fe2 Fe4 Fe3 71.153(15) no . .
Fe1 Fe2 Fe4 S2 37.005(16) no . .
Fe1 Fe2 Fe4 S3 -65.714(15) no . .
Fe1 Fe2 Fe4 S4 136.24(2) no . .
Fe1 Fe2 Fe4 S7 -121.56(4) no . .
Fe1 Fe2 S1 Fe1 0.000(12) no . .
Fe1 Fe2 S1 Fe3 -78.80(3) no . .
Fe1 Fe2 S3 Fe1 0.000(12) no . .
Fe1 Fe2 S3 Fe4 76.04(3) no . .
Fe1 Fe2 S4 Fe3 41.01(3) no . .
Fe1 Fe2 S4 Fe4 -37.48(3) no . .
Fe1 Fe2 S5 C1 156.89(4) no . .
Fe3 Fe2 Fe4 Fe1 -71.153(15) no . .
Fe3 Fe2 Fe4 Fe3 -0.000(11) no . .
Fe3 Fe2 Fe4 S2 -34.148(16) no . .
Fe3 Fe2 Fe4 S3 -136.87(2) no . .
Fe3 Fe2 Fe4 S4 65.083(16) no . .
Fe3 Fe2 Fe4 S7 167.29(5) no . .
Fe4 Fe2 Fe3 Fe1 69.918(17) no . .
Fe4 Fe2 Fe3 Fe4 -0.000(11) no . .
Fe4 Fe2 Fe3 S1 131.953(19) no . .
Fe4 Fe2 Fe3 S2 35.336(17) no . .
Fe4 Fe2 Fe3 S4 -62.331(16) no . .
Fe4 Fe2 Fe3 S6 -154.81(4) no . .
Fe3 Fe2 S1 Fe1 78.80(3) no . .
Fe3 Fe2 S1 Fe3 -0.000(11) no . .
S1 Fe2 Fe3 Fe1 -62.04(3) no . .
S1 Fe2 Fe3 Fe4 -131.95(3) no . .
S1 Fe2 Fe3 S1 0.00(3) no . .
S1 Fe2 Fe3 S2 -96.62(3) no . .
S1 Fe2 Fe3 S4 165.72(4) no . .
S1 Fe2 Fe3 S6 73.24(4) no . .
Fe3 Fe2 S3 Fe1 -38.39(3) no . .
Fe3 Fe2 S3 Fe4 37.64(3) no . .
S3 Fe2 Fe3 Fe1 35.37(3) no . .
S3 Fe2 Fe3 Fe4 -34.55(3) no . .
S3 Fe2 Fe3 S1 97.41(3) no . .
S3 Fe2 Fe3 S2 0.79(4) no . .
S3 Fe2 Fe3 S4 -96.88(3) no . .
S3 Fe2 Fe3 S6 170.64(4) no . .
Fe3 Fe2 S4 Fe3 0.000(11) no . .
Fe3 Fe2 S4 Fe4 -78.49(3) no . .
S4 Fe2 Fe3 Fe1 132.25(3) no . .
S4 Fe2 Fe3 Fe4 62.33(3) no . .
S4 Fe2 Fe3 S1 -165.72(4) no . .
S4 Fe2 Fe3 S2 97.67(4) no . .
S4 Fe2 Fe3 S4 0.00(3) no . .
S4 Fe2 Fe3 S6 -92.48(5) no . .
Fe3 Fe2 S5 C1 -103.99(6) no . .
S5 Fe2 Fe3 Fe1 -131.37(6) no . .
S5 Fe2 Fe3 Fe4 158.71(6) no . .
S5 Fe2 Fe3 S1 -69.34(6) no . .
S5 Fe2 Fe3 S2 -165.96(5) no . .
S5 Fe2 Fe3 S4 96.38(6) no . .
S5 Fe2 Fe3 S6 3.90(7) no . .
Fe4 Fe2 S1 Fe1 37.66(3) no . .
Fe4 Fe2 S1 Fe3 -41.14(3) no . .
S1 Fe2 Fe4 Fe1 -33.67(3) no . .
S1 Fe2 Fe4 Fe3 37.49(3) no . .
S1 Fe2 Fe4 S2 3.34(3) no . .
S1 Fe2 Fe4 S3 -99.38(3) no . .
S1 Fe2 Fe4 S4 102.57(3) no . .
S1 Fe2 Fe4 S7 -155.22(4) no . .
Fe4 Fe2 S3 Fe1 -76.04(3) no . .
Fe4 Fe2 S3 Fe4 0.000(12) no . .
S3 Fe2 Fe4 Fe1 65.71(3) no . .
S3 Fe2 Fe4 Fe3 136.87(4) no . .
S3 Fe2 Fe4 S2 102.72(4) no . .
S3 Fe2 Fe4 S3 0.00(3) no . .
S3 Fe2 Fe4 S4 -158.05(4) no . .
S3 Fe2 Fe4 S7 -55.84(5) no . .
Fe4 Fe2 S4 Fe3 78.49(3) no . .
Fe4 Fe2 S4 Fe4 0.000(12) no . .
S4 Fe2 Fe4 Fe1 -136.24(4) no . .
S4 Fe2 Fe4 Fe3 -65.08(3) no . .
S4 Fe2 Fe4 S2 -99.23(4) no . .
S4 Fe2 Fe4 S3 158.05(4) no . .
S4 Fe2 Fe4 S4 0.00(3) no . .
S4 Fe2 Fe4 S7 102.21(5) no . .
Fe4 Fe2 S5 C1 27.48(11) no . .
S5 Fe2 Fe4 Fe1 143.72(9) no . .
S5 Fe2 Fe4 Fe3 -145.13(9) no . .
S5 Fe2 Fe4 S2 -179.28(8) no . .
S5 Fe2 Fe4 S3 78.00(8) no . .
S5 Fe2 Fe4 S4 -80.05(8) no . .
S5 Fe2 Fe4 S7 22.16(10) no . .
S1 Fe2 S3 Fe1 16.84(4) no . .
S1 Fe2 S3 Fe4 92.88(4) no . .
S3 Fe2 S1 Fe1 -17.45(4) no . .
S3 Fe2 S1 Fe3 -96.25(4) no . .
S1 Fe2 S4 Fe3 -11.94(4) no . .
S1 Fe2 S4 Fe4 -90.43(4) no . .
S4 Fe2 S1 Fe1 90.74(4) no . .
S4 Fe2 S1 Fe3 11.94(4) no . .
S1 Fe2 S5 C1 -155.18(5) no . .
S5 Fe2 S1 Fe1 -141.20(4) no . .
S5 Fe2 S1 Fe3 140.00(4) no . .
S3 Fe2 S4 Fe3 96.57(4) no . .
S3 Fe2 S4 Fe4 18.07(4) no . .
S4 Fe2 S3 Fe1 -93.61(4) no . .
S4 Fe2 S3 Fe4 -17.58(4) no . .
S3 Fe2 S5 C1 90.61(6) no . .
S5 Fe2 S3 Fe1 131.71(4) no . .
S5 Fe2 S3 Fe4 -152.25(4) no . .
S4 Fe2 S5 C1 -36.18(7) no . .
S5 Fe2 S4 Fe3 -130.23(4) no . .
S5 Fe2 S4 Fe4 151.28(4) no . .
Fe1 Fe3 Fe4 Fe1 -0.000(11) no . .
Fe1 Fe3 Fe4 Fe2 -70.253(15) no . .
Fe1 Fe3 Fe4 S2 65.083(16) no . .
Fe1 Fe3 Fe4 S3 -37.189(16) no . .
Fe1 Fe3 Fe4 S4 -135.63(2) no . .
Fe1 Fe3 Fe4 S7 124.00(5) no . .
Fe1 Fe3 S1 Fe1 0.000(12) no . .
Fe1 Fe3 S1 Fe2 77.18(3) no . .
Fe1 Fe3 S2 Fe1 0.000(12) no . .
Fe1 Fe3 S2 Fe4 -75.66(3) no . .
Fe1 Fe3 S4 Fe2 -40.22(3) no . .
Fe1 Fe3 S4 Fe4 37.50(3) no . .
Fe1 Fe3 S6 C7 -178.92(4) no . .
Fe2 Fe3 Fe4 Fe1 70.253(15) no . .
Fe2 Fe3 Fe4 Fe2 -0.000(11) no . .
Fe2 Fe3 Fe4 S2 135.34(2) no . .
Fe2 Fe3 Fe4 S3 33.064(16) no . .
Fe2 Fe3 Fe4 S4 -65.372(15) no . .
Fe2 Fe3 Fe4 S7 -165.74(5) no . .
Fe2 Fe3 S1 Fe1 -77.18(3) no . .
Fe2 Fe3 S1 Fe2 0.000(11) no . .
Fe2 Fe3 S2 Fe1 37.42(3) no . .
Fe2 Fe3 S2 Fe4 -38.25(3) no . .
Fe2 Fe3 S4 Fe2 -0.000(11) no . .
Fe2 Fe3 S4 Fe4 77.72(3) no . .
Fe2 Fe3 S6 C7 79.48(7) no . .
Fe4 Fe3 S1 Fe1 -36.53(3) no . .
Fe4 Fe3 S1 Fe2 40.65(3) no . .
S1 Fe3 Fe4 Fe1 32.71(3) no . .
S1 Fe3 Fe4 Fe2 -37.54(3) no . .
S1 Fe3 Fe4 S2 97.79(3) no . .
S1 Fe3 Fe4 S3 -4.48(3) no . .
S1 Fe3 Fe4 S4 -102.92(3) no . .
S1 Fe3 Fe4 S7 156.71(5) no . .
Fe4 Fe3 S2 Fe1 75.66(3) no . .
Fe4 Fe3 S2 Fe4 -0.000(13) no . .
S2 Fe3 Fe4 Fe1 -65.08(3) no . .
S2 Fe3 Fe4 Fe2 -135.34(4) no . .
S2 Fe3 Fe4 S2 -0.00(3) no . .
S2 Fe3 Fe4 S3 -102.27(4) no . .
S2 Fe3 Fe4 S4 159.29(4) no . .
S2 Fe3 Fe4 S7 58.92(5) no . .
Fe4 Fe3 S4 Fe2 -77.72(3) no . .
Fe4 Fe3 S4 Fe4 0.000(12) no . .
S4 Fe3 Fe4 Fe1 135.63(4) no . .
S4 Fe3 Fe4 Fe2 65.37(3) no . .
S4 Fe3 Fe4 S2 -159.29(4) no . .
S4 Fe3 Fe4 S3 98.44(4) no . .
S4 Fe3 Fe4 S4 -0.00(3) no . .
S4 Fe3 Fe4 S7 -100.37(6) no . .
Fe4 Fe3 S6 C7 -45.25(11) no . .
S6 Fe3 Fe4 Fe1 -148.61(8) no . .
S6 Fe3 Fe4 Fe2 141.13(8) no . .
S6 Fe3 Fe4 S2 -83.53(8) no . .
S6 Fe3 Fe4 S3 174.20(7) no . .
S6 Fe3 Fe4 S4 75.76(8) no . .
S6 Fe3 Fe4 S7 -24.61(10) no . .
S1 Fe3 S2 Fe1 -17.68(4) no . .
S1 Fe3 S2 Fe4 -93.34(4) no . .
S2 Fe3 S1 Fe1 18.25(4) no . .
S2 Fe3 S1 Fe2 95.43(3) no . .
S1 Fe3 S4 Fe2 11.97(4) no . .
S1 Fe3 S4 Fe4 89.69(4) no . .
S4 Fe3 S1 Fe1 -89.09(4) no . .
S4 Fe3 S1 Fe2 -11.90(4) no . .
S1 Fe3 S6 C7 133.38(6) no . .
S6 Fe3 S1 Fe1 144.08(4) no . .
S6 Fe3 S1 Fe2 -138.73(4) no . .
S2 Fe3 S4 Fe2 -94.73(3) no . .
S2 Fe3 S4 Fe4 -17.01(4) no . .
S4 Fe3 S2 Fe1 92.15(4) no . .
S4 Fe3 S2 Fe4 16.49(4) no . .
S2 Fe3 S6 C7 -111.93(6) no . .
S6 Fe3 S2 Fe1 -134.94(4) no . .
S6 Fe3 S2 Fe4 149.40(4) no . .
S4 Fe3 S6 C7 14.03(8) no . .
S6 Fe3 S4 Fe2 131.71(4) no . .
S6 Fe3 S4 Fe4 -150.58(4) no . .
Fe1 Fe4 S2 Fe1 0.000(11) no . .
Fe1 Fe4 S2 Fe3 78.34(3) no . .
Fe1 Fe4 S3 Fe1 -0.000(11) no . .
Fe1 Fe4 S3 Fe2 -77.56(3) no . .
Fe1 Fe4 S4 Fe2 37.70(3) no . .
Fe1 Fe4 S4 Fe3 -38.44(3) no . .
Fe1 Fe4 S7 C13 175.42(4) no . .
Fe2 Fe4 S2 Fe1 -40.27(3) no . .
Fe2 Fe4 S2 Fe3 38.07(3) no . .
Fe2 Fe4 S3 Fe1 77.56(3) no . .
Fe2 Fe4 S3 Fe2 -0.000(12) no . .
Fe2 Fe4 S4 Fe2 0.000(12) no . .
Fe2 Fe4 S4 Fe3 -76.14(3) no . .
Fe2 Fe4 S7 C13 -85.96(8) no . .
Fe3 Fe4 S2 Fe1 -78.34(3) no . .
Fe3 Fe4 S2 Fe3 0.000(12) no . .
Fe3 Fe4 S3 Fe1 40.63(3) no . .
Fe3 Fe4 S3 Fe2 -36.93(3) no . .
Fe3 Fe4 S4 Fe2 76.14(3) no . .
Fe3 Fe4 S4 Fe3 0.000(12) no . .
Fe3 Fe4 S7 C13 70.70(9) no . .
S2 Fe4 S3 Fe1 -12.50(4) no . .
S2 Fe4 S3 Fe2 -90.05(4) no . .
S3 Fe4 S2 Fe1 12.53(4) no . .
S3 Fe4 S2 Fe3 90.87(4) no . .
S2 Fe4 S4 Fe2 92.75(4) no . .
S2 Fe4 S4 Fe3 16.60(4) no . .
S4 Fe4 S2 Fe1 -95.39(3) no . .
S4 Fe4 S2 Fe3 -17.05(4) no . .
S2 Fe4 S7 C13 116.62(6) no . .
S7 Fe4 S2 Fe1 127.65(4) no . .
S7 Fe4 S2 Fe3 -154.01(4) no . .
S3 Fe4 S4 Fe2 -17.51(4) no . .
S3 Fe4 S4 Fe3 -93.66(4) no . .
S4 Fe4 S3 Fe1 95.63(3) no . .
S4 Fe4 S3 Fe2 18.08(4) no . .
S3 Fe4 S7 C13 -128.61(6) no . .
S7 Fe4 S3 Fe1 -130.08(4) no . .
S7 Fe4 S3 Fe2 152.36(3) no . .
S4 Fe4 S7 C13 -8.19(8) no . .
S7 Fe4 S4 Fe2 -139.54(5) no . .
S7 Fe4 S4 Fe3 144.31(5) no . .
Fe2 S5 C1 C2 -137.5(2) no . .
Fe2 S5 C1 C6 47.5(3) no . .
Fe3 S6 C7 C8 166.73(15) no . .
Fe3 S6 C7 C12 -15.5(3) no . .
Fe4 S7 C13 C14 -171.29(16) no . .
Fe4 S7 C13 C18 10.9(3) no . .
C37 P1 C43 C44 -57.3(3) no . .
C37 P1 C43 C48 114.4(3) no . .
C43 P1 C37 C38 -47.0(3) no . .
C43 P1 C37 C42 128.8(3) no . .
C37 P1 C49 C50 -11.5(3) no . .
C37 P1 C49 C54 167.8(2) no . .
C49 P1 C37 C38 72.8(3) no . .
C49 P1 C37 C42 -111.4(3) no . .
C37 P1 C55 C56 99.7(3) no . .
C37 P1 C55 C60 -76.3(3) no . .
C55 P1 C37 C38 -169.8(3) no . .
C55 P1 C37 C42 5.9(3) no . .
C43 P1 C49 C50 105.1(3) no . .
C43 P1 C49 C54 -75.6(3) no . .
C49 P1 C43 C44 -178.5(2) no . .
C49 P1 C43 C48 -6.8(3) no . .
C43 P1 C55 C56 -17.0(4) no . .
C43 P1 C55 C60 167.1(2) no . .
C55 P1 C43 C44 61.4(3) no . .
C55 P1 C43 C48 -127.0(3) no . .
C49 P1 C55 C56 -139.2(3) no . .
C49 P1 C55 C60 44.9(3) no . .
C55 P1 C49 C50 -130.0(3) no . .
C55 P1 C49 C54 49.4(3) no . .
C61 P2 C67 C68 78.0(3) no . .
C61 P2 C67 C72 -103.7(3) no . .
C67 P2 C61 C62 -9.2(3) no . .
C67 P2 C61 C66 167.0(3) no . .
C61 P2 C73 C74 23.1(3) no . .
C61 P2 C73 C78 -163.4(3) no . .
C73 P2 C61 C62 111.2(3) no . .
C73 P2 C61 C66 -72.6(3) no . .
C61 P2 C79 C80 47.4(3) no . .
C61 P2 C79 C84 -133.6(3) no . .
C79 P2 C61 C62 -128.6(3) no . .
C79 P2 C61 C66 47.5(3) no . .
C67 P2 C73 C74 145.0(3) no . .
C67 P2 C73 C78 -41.5(3) no . .
C73 P2 C67 C68 -44.0(3) no . .
C73 P2 C67 C72 134.3(3) no . .
C67 P2 C79 C80 -72.7(3) no . .
C67 P2 C79 C84 106.3(3) no . .
C79 P2 C67 C68 -164.9(3) no . .
C79 P2 C67 C72 13.4(3) no . .
C73 P2 C79 C80 167.8(2) no . .
C73 P2 C79 C84 -13.2(3) no . .
C79 P2 C73 C74 -94.4(3) no . .
C79 P2 C73 C78 79.1(3) no . .
C19 O1 C4 C3 0.9(6) no . .
C19 O1 C4 C5 179.4(3) no . .
C20 O2 C10 C9 2.7(5) no . .
C20 O2 C10 C11 -177.6(3) no . .
C21 O3 C16 C15 4.9(5) no . .
C21 O3 C16 C17 -175.0(3) no . .
Fe1 O4 C85 O5 26.4(5) no . .
Fe1 O4 C85 C86 -151.9(2) no . .
S5 C1 C2 C3 -171.9(3) no . .
S5 C1 C6 C5 171.9(3) no . .
C2 C1 C6 C5 -3.1(5) no . .
C6 C1 C2 C3 3.3(6) no . .
C1 C2 C3 C4 -0.6(7) no . .
C2 C3 C4 O1 175.9(4) no . .
C2 C3 C4 C5 -2.6(6) no . .
O1 C4 C5 C6 -175.8(3) no . .
O1 C4 C5 C22 -1.1(5) no . .
C3 C4 C5 C6 2.8(5) no . .
C3 C4 C5 C22 177.5(4) no . .
C4 C5 C6 C1 0.0(5) no . .
C4 C5 C22 C25 156.0(3) no . .
C6 C5 C22 C25 -29.6(5) no . .
C22 C5 C6 C1 -174.3(3) no . .
S6 C7 C8 C9 177.3(3) no . .
S6 C7 C12 C11 -177.5(2) no . .
C8 C7 C12 C11 0.3(5) no . .
C12 C7 C8 C9 -0.7(5) no . .
C7 C8 C9 C10 0.1(6) no . .
C8 C9 C10 O2 -179.3(3) no . .
C8 C9 C10 C11 1.0(5) no . .
O2 C10 C11 C12 178.9(3) no . .
O2 C10 C11 C23 -0.7(4) no . .
C9 C10 C11 C12 -1.4(5) no . .
C9 C10 C11 C23 179.0(3) no . .
C10 C11 C12 C7 0.8(5) no . .
C10 C11 C23 C27 -173.6(3) no . .
C12 C11 C23 C27 6.9(5) no . .
C23 C11 C12 C7 -179.7(3) no . .
S7 C13 C14 C15 -177.4(3) no . .
S7 C13 C18 C17 178.1(2) no . .
C14 C13 C18 C17 0.3(5) no . .
C18 C13 C14 C15 0.6(5) no . .
C13 C14 C15 C16 -1.0(6) no . .
C14 C15 C16 O3 -179.4(3) no . .
C14 C15 C16 C17 0.5(6) no . .
O3 C16 C17 C18 -179.7(3) no . .
O3 C16 C17 C24 0.6(4) no . .
C15 C16 C17 C18 0.4(5) no . .
C15 C16 C17 C24 -179.3(3) no . .
C16 C17 C18 C13 -0.8(5) no . .
C16 C17 C24 C29 179.5(3) no . .
C18 C17 C24 C29 -0.1(5) no . .
C24 C17 C18 C13 178.9(3) no . .
C5 C22 C25 C26 100.1(4) no . .
C5 C22 C25 C30 -85.1(4) no . .
C11 C23 C27 C26 -96.3(4) no . .
C11 C23 C27 C28 89.5(4) no . .
C17 C24 C29 C28 -94.6(4) no . .
C17 C24 C29 C30 92.0(4) no . .
C22 C25 C26 C27 173.3(3) no . .
C22 C25 C26 C31 -4.8(5) no . .
C22 C25 C30 C29 -175.6(3) no . .
C22 C25 C30 C35 -0.2(5) no . .
C26 C25 C30 C29 -0.8(5) no . .
C26 C25 C30 C35 174.7(3) no . .
C30 C25 C26 C27 -1.5(5) no . .
C30 C25 C26 C31 -179.5(3) no . .
C25 C26 C27 C23 -168.9(3) no . .
C25 C26 C27 C28 5.2(5) no . .
C25 C26 C31 C32 85.0(4) no . .
C27 C26 C31 C32 -93.0(4) no . .
C31 C26 C27 C23 9.1(5) no . .
C31 C26 C27 C28 -176.8(3) no . .
C23 C27 C28 C29 167.6(3) no . .
C23 C27 C28 C33 -9.4(5) no . .
C26 C27 C28 C29 -6.5(5) no . .
C26 C27 C28 C33 176.5(3) no . .
C27 C28 C29 C24 -169.2(3) no . .
C27 C28 C29 C30 4.2(5) no . .
C27 C28 C33 C34 91.7(4) no . .
C29 C28 C33 C34 -85.4(4) no . .
C33 C28 C29 C24 7.9(5) no . .
C33 C28 C29 C30 -178.7(3) no . .
C24 C29 C30 C25 172.7(3) no . .
C24 C29 C30 C35 -2.7(5) no . .
C28 C29 C30 C25 -0.6(5) no . .
C28 C29 C30 C35 -176.0(3) no . .
C25 C30 C35 C36 -88.4(4) no . .
C29 C30 C35 C36 87.0(4) no . .
P1 C37 C38 C39 175.6(3) no . .
P1 C37 C42 C41 -175.1(3) no . .
C38 C37 C42 C41 0.6(6) no . .
C42 C37 C38 C39 -0.3(6) no . .
C37 C38 C39 C40 -0.5(6) no . .
C38 C39 C40 C41 1.0(7) no . .
C39 C40 C41 C42 -0.6(7) no . .
C40 C41 C42 C37 -0.2(7) no . .
P1 C43 C44 C45 174.1(3) no . .
P1 C43 C48 C47 -172.0(3) no . .
C44 C43 C48 C47 -0.5(5) no . .
C48 C43 C44 C45 2.4(5) no . .
C43 C44 C45 C46 -1.8(6) no . .
C44 C45 C46 C47 -0.6(6) no . .
C45 C46 C47 C48 2.5(6) no . .
C46 C47 C48 C43 -2.0(6) no . .
P1 C49 C50 C51 176.7(2) no . .
P1 C49 C54 C53 -177.8(3) no . .
C50 C49 C54 C53 1.6(5) no . .
C54 C49 C50 C51 -2.6(5) no . .
C49 C50 C51 C52 1.3(6) no . .
C50 C51 C52 C53 1.1(6) no . .
C51 C52 C53 C54 -2.2(6) no . .
C52 C53 C54 C49 0.9(6) no . .
P1 C55 C56 C57 -174.3(3) no . .
P1 C55 C60 C59 174.9(3) no . .
C56 C55 C60 C59 -1.2(6) no . .
C60 C55 C56 C57 1.6(6) no . .
C55 C56 C57 C58 -0.9(7) no . .
C56 C57 C58 C59 -0.1(7) no . .
C57 C58 C59 C60 0.5(7) no . .
C58 C59 C60 C55 0.2(7) no . .
P2 C61 C62 C63 175.3(3) no . .
P2 C61 C66 C65 -177.0(3) no . .
C62 C61 C66 C65 -0.7(6) no . .
C66 C61 C62 C63 -0.8(6) no . .
C61 C62 C63 C64 1.4(7) no . .
C62 C63 C64 C65 -0.5(7) no . .
C63 C64 C65 C66 -1.1(7) no . .
C64 C65 C66 C61 1.7(7) no . .
P2 C67 C68 C69 -179.5(3) no . .
P2 C67 C72 C71 179.6(3) no . .
C68 C67 C72 C71 -2.1(6) no . .
C72 C67 C68 C69 2.2(6) no . .
C67 C68 C69 C70 -1.0(6) no . .
C68 C69 C70 C71 -0.2(7) no . .
C69 C70 C71 C72 0.4(7) no . .
C70 C71 C72 C67 0.8(6) no . .
P2 C73 C74 C75 175.7(3) no . .
P2 C73 C78 C77 -174.9(3) no . .
C74 C73 C78 C77 -1.4(6) no . .
C78 C73 C74 C75 2.2(6) no . .
C73 C74 C75 C76 -1.1(7) no . .
C74 C75 C76 C77 -1.0(7) no . .
C75 C76 C77 C78 1.9(7) no . .
C76 C77 C78 C73 -0.7(6) no . .
P2 C79 C80 C81 177.9(2) no . .
P2 C79 C84 C83 -178.9(3) no . .
C80 C79 C84 C83 0.1(6) no . .
C84 C79 C80 C81 -1.1(5) no . .
C79 C80 C81 C82 1.2(6) no . .
C80 C81 C82 C83 -0.3(6) no . .
C81 C82 C83 C84 -0.7(7) no . .
C82 C83 C84 C79 0.8(7) no . .
C90 C91 C92 C92 136(2) no . 3_666
C91 C92 C92 C91 -180(616651) no 3_666 3_666
