#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030396.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_7030396
loop_
_publ_author_name
'Suzuki, Tatsuya'
'Kajita, Yuji'
'Masuda, Hideki'
_publ_section_title
;
 Deprotonation/protonation-driven change of the σ-donor ability of a
 sulfur atom in iron(ii) complexes with a thioamide SNS pincer type
 ligand.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9732
_journal_page_last               9739
_journal_paper_doi               10.1039/c4dt00524d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C99 H109 Fe N3 O5.50 S2'
_chemical_formula_sum            'C99 H109 Fe N3 O5.5 S2'
_chemical_formula_weight         1548.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.4180(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.615(3)
_cell_length_b                   22.908(3)
_cell_length_c                   20.265(3)
_cell_measurement_reflns_used    20476
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     8639(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67790
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3304.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         19252
_refine_ls_number_restraints     4
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1220P)²+8.1277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                15719
_reflns_number_total             19252
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4dt00524d2.cif
_cod_data_source_block           FeTHF_0213_2
_cod_depositor_comments
'Adding full bibliography for 7030394--7030398.cif.'
_cod_original_cell_volume        8639(3)
_cod_original_formula_sum        'C99 H109 Fe N3 O5.50 S2'
_cod_database_code               7030396
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+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 0.018479(18) 0.404298(15) 0.099982(17) 0.02681(11) Uani 1.0 4 d .
S1 S -0.08204(3) 0.45009(3) 0.11783(3) 0.02993(15) Uani 1.0 4 d .
S2 S 0.13836(3) 0.40623(3) 0.09842(3) 0.03251(16) Uani 1.0 4 d .
O1 O -0.00015(11) 0.31575(8) 0.10205(10) 0.0401(5) Uani 1.0 4 d .
O2 O -0.03111(10) 0.40564(9) -0.01055(9) 0.0361(5) Uani 1.0 4 d .
O3 O 0.0412(5) 0.2288(3) 0.3765(7) 0.334(9) Uani 1.0 4 d .
O4 O 0.2728(3) 0.4877(3) 0.5053(3) 0.1355(18) Uani 1.0 4 d .
O5 O 0.44988(18) 0.69161(14) 0.56542(16) 0.0768(8) Uani 1.0 4 d .
O6 O 0.0512(3) 0.45883(17) 0.46520(19) 0.0380(9) Uani 0.5000 4 d .
N1 N 0.06908(10) 0.43194(8) 0.20611(10) 0.0239(4) Uani 1.0 4 d .
N2 N -0.08771(10) 0.47059(8) 0.24766(10) 0.0255(4) Uani 1.0 4 d .
N3 N 0.24867(11) 0.39533(9) 0.21958(11) 0.0290(5) Uani 1.0 4 d .
C1 C -0.04978(12) 0.45877(10) 0.20791(12) 0.0242(5) Uani 1.0 4 d .
C2 C 0.18234(13) 0.40764(10) 0.18865(13) 0.0266(5) Uani 1.0 4 d .
C3 C 0.02946(12) 0.45314(10) 0.24400(12) 0.0245(5) Uani 1.0 4 d .
C4 C 0.06044(14) 0.47024(12) 0.31273(13) 0.0317(6) Uani 1.0 4 d .
C5 C 0.13417(14) 0.46435(13) 0.34287(13) 0.0366(6) Uani 1.0 4 d .
C6 C 0.17508(14) 0.44281(12) 0.30373(13) 0.0324(6) Uani 1.0 4 d .
C7 C 0.14077(12) 0.42744(10) 0.23469(12) 0.0262(5) Uani 1.0 4 d .
C8 C -0.16287(12) 0.47797(11) 0.21907(12) 0.0267(5) Uani 1.0 4 d .
C9 C -0.20919(14) 0.43150(12) 0.21970(13) 0.0324(6) Uani 1.0 4 d .
C10 C -0.28288(15) 0.44220(14) 0.19998(17) 0.0448(7) Uani 1.0 4 d .
C11 C -0.31169(16) 0.49737(16) 0.18044(18) 0.0497(8) Uani 1.0 4 d .
C12 C -0.26496(15) 0.54172(14) 0.17711(15) 0.0410(7) Uani 1.0 4 d .
C13 C -0.19130(13) 0.53323(11) 0.19577(12) 0.0296(5) Uani 1.0 4 d .
C14 C -0.14004(13) 0.58248(11) 0.19449(13) 0.0292(5) Uani 1.0 4 d .
C15 C -0.10173(14) 0.60668(11) 0.26679(14) 0.0325(6) Uani 1.0 4 d .
C16 C -0.04113(18) 0.64082(15) 0.27728(19) 0.0515(8) Uani 1.0 4 d .
C17 C -0.00482(19) 0.66359(18) 0.3426(3) 0.0674(12) Uani 1.0 4 d .
C18 C -0.0285(2) 0.65230(16) 0.39816(19) 0.0592(10) Uani 1.0 4 d .
C19 C -0.0878(2) 0.61862(14) 0.38888(15) 0.0511(9) Uani 1.0 4 d .
C20 C -0.12479(17) 0.59566(12) 0.32357(14) 0.0399(7) Uani 1.0 4 d .
C21 C -0.17616(14) 0.62964(11) 0.14241(13) 0.0319(6) Uani 1.0 4 d .
C22 C -0.20243(18) 0.68053(13) 0.16186(14) 0.0432(7) Uani 1.0 4 d .
C23 C -0.2375(2) 0.72187(14) 0.11236(16) 0.0510(9) Uani 1.0 4 d .
C24 C -0.24769(18) 0.71171(14) 0.04293(15) 0.0448(7) Uani 1.0 4 d .
C25 C -0.22223(16) 0.66080(13) 0.02242(14) 0.0389(6) Uani 1.0 4 d .
C26 C -0.18660(14) 0.62028(12) 0.07201(13) 0.0331(6) Uani 1.0 4 d .
C27 C -0.17752(14) 0.37233(12) 0.24619(14) 0.0334(6) Uani 1.0 4 d .
C28 C -0.16928(14) 0.36248(12) 0.32256(14) 0.0349(6) Uani 1.0 4 d .
C29 C -0.20658(16) 0.39374(13) 0.35838(16) 0.0412(7) Uani 1.0 4 d .
C30 C -0.19667(17) 0.38343(15) 0.42845(16) 0.0456(7) Uani 1.0 4 d .
C31 C -0.14877(17) 0.34151(14) 0.46370(15) 0.0458(8) Uani 1.0 4 d .
C32 C -0.11160(18) 0.30981(15) 0.42898(16) 0.0485(8) Uani 1.0 4 d .
C33 C -0.12172(16) 0.31998(13) 0.35942(16) 0.0432(7) Uani 1.0 4 d .
C34 C -0.21801(16) 0.32356(12) 0.19844(14) 0.0391(6) Uani 1.0 4 d .
C35 C -0.2034(2) 0.31259(16) 0.13747(18) 0.0543(9) Uani 1.0 4 d .
C36 C -0.2398(3) 0.2689(2) 0.0920(2) 0.0732(13) Uani 1.0 4 d .
C37 C -0.2918(3) 0.23642(17) 0.10739(19) 0.0672(11) Uani 1.0 4 d .
C38 C -0.3094(2) 0.24857(15) 0.16678(17) 0.0536(9) Uani 1.0 4 d .
C39 C -0.27251(17) 0.29183(14) 0.21235(16) 0.0452(7) Uani 1.0 4 d .
C40A C -0.3861(10) 0.5089(9) 0.1622(7) 0.106(10) Uani 0.491(10) 4 d .
C41A C -0.4051(5) 0.5598(7) 0.2130(8) 0.125(7) Uani 0.491(10) 4 d .
C41B C -0.4223(5) 0.4902(6) 0.2084(6) 0.084(4) Uani 0.509(10) 4 d .
C43A C -0.4294(7) 0.5244(8) 0.0945(7) 0.094(5) Uani 0.491(10) 4 d .
C43B C -0.4300(6) 0.4896(6) 0.0865(7) 0.081(5) Uani 0.509(10) 4 d .
C44 C 0.29440(13) 0.37851(11) 0.18121(12) 0.0290(5) Uani 1.0 4 d .
C45 C 0.33079(13) 0.42085(11) 0.15529(14) 0.0317(6) Uani 1.0 4 d .
C46 C 0.37948(15) 0.40294(12) 0.12244(15) 0.0355(6) Uani 1.0 4 d .
C47 C 0.39342(15) 0.34429(12) 0.11464(15) 0.0364(6) Uani 1.0 4 d .
C48 C 0.35694(14) 0.30319(12) 0.14116(14) 0.0342(6) Uani 1.0 4 d .
C49 C 0.30711(13) 0.31900(11) 0.17399(13) 0.0300(5) Uani 1.0 4 d .
C50 C 0.31606(14) 0.48529(11) 0.16490(14) 0.0333(6) Uani 1.0 4 d .
C51 C 0.32501(14) 0.52338(12) 0.10607(15) 0.0354(6) Uani 1.0 4 d .
C52 C 0.27523(16) 0.51843(14) 0.03999(16) 0.0431(7) Uani 1.0 4 d .
C53 C 0.28012(19) 0.55201(17) -0.01501(18) 0.0555(9) Uani 1.0 4 d .
C54 C 0.3360(2) 0.59131(18) -0.0045(2) 0.0630(11) Uani 1.0 4 d .
C55 C 0.3856(2) 0.59655(18) 0.0600(2) 0.0629(11) Uani 1.0 4 d .
C56 C 0.38069(16) 0.56310(15) 0.11573(17) 0.0477(8) Uani 1.0 4 d .
C57 C 0.35857(16) 0.50772(12) 0.23643(15) 0.0379(6) Uani 1.0 4 d .
C58 C 0.3322(2) 0.55449(16) 0.2641(3) 0.0608(10) Uani 1.0 4 d .
C59 C 0.3706(3) 0.5786(2) 0.3275(3) 0.0730(13) Uani 1.0 4 d .
C60 C 0.4355(3) 0.55530(18) 0.3651(2) 0.0752(13) Uani 1.0 4 d .
C61 C 0.4631(3) 0.50873(19) 0.3389(3) 0.0854(16) Uani 1.0 4 d .
C62 C 0.4243(3) 0.48490(16) 0.27487(19) 0.0654(11) Uani 1.0 4 d .
C63 C 0.26457(14) 0.27323(12) 0.19985(13) 0.0328(6) Uani 1.0 4 d .
C64 C 0.28662(16) 0.26760(13) 0.27889(14) 0.0380(6) Uani 1.0 4 d .
C65 C 0.34725(18) 0.29356(15) 0.32324(16) 0.0467(7) Uani 1.0 4 d .
C66 C 0.3670(2) 0.28468(19) 0.39498(17) 0.0608(10) Uani 1.0 4 d .
C67 C 0.3261(3) 0.2504(3) 0.42240(19) 0.0731(12) Uani 1.0 4 d .
C68 C 0.2641(3) 0.2246(3) 0.3793(2) 0.0761(13) Uani 1.0 4 d .
C69 C 0.2451(2) 0.23316(19) 0.30807(18) 0.0598(10) Uani 1.0 4 d .
C70 C 0.26596(15) 0.21419(11) 0.16577(13) 0.0330(6) Uani 1.0 4 d .
C71 C 0.31545(17) 0.17105(13) 0.19800(15) 0.0428(7) Uani 1.0 4 d .
C72 C 0.3183(2) 0.11904(13) 0.16426(17) 0.0495(8) Uani 1.0 4 d .
C73 C 0.2727(2) 0.10909(14) 0.09809(18) 0.0515(8) Uani 1.0 4 d .
C74 C 0.22317(18) 0.15179(14) 0.06528(16) 0.0470(7) Uani 1.0 4 d .
C75 C 0.21997(16) 0.20365(13) 0.09904(14) 0.0382(6) Uani 1.0 4 d .
C76 C 0.44576(18) 0.32394(14) 0.07715(18) 0.0488(8) Uani 1.0 4 d .
C77 C 0.4344(3) 0.35554(17) 0.0086(3) 0.0641(11) Uani 1.0 4 d .
C78 C 0.5227(2) 0.3283(3) 0.1253(3) 0.0803(14) Uani 1.0 4 d .
C80A C 0.0415(7) 0.2275(4) 0.1581(5) 0.064(3) Uani 0.491(10) 4 d .
C80B C -0.0132(9) 0.2240(4) 0.1460(6) 0.077(4) Uani 0.509(10) 4 d .
C82 C 0.0166(2) 0.27522(13) 0.05344(17) 0.0482(8) Uani 1.0 4 d .
C83 C 0.00635(17) 0.40653(15) -0.06155(15) 0.0442(7) Uani 1.0 4 d .
C84 C -0.0511(3) 0.3990(3) -0.12963(18) 0.0921(19) Uani 1.0 4 d .
C85 C -0.1170(3) 0.4150(3) -0.12135(18) 0.0859(16) Uani 1.0 4 d .
C86 C -0.10674(18) 0.4144(3) -0.04523(17) 0.0634(11) Uani 1.0 4 d .
C87 C 0.0687(5) 0.3154(3) 0.3472(3) 0.118(3) Uani 1.0 4 d .
C88 C 0.1012(4) 0.3147(3) 0.4237(3) 0.115(3) Uani 1.0 4 d .
C89 C 0.0801(4) 0.2540(3) 0.4398(4) 0.109(2) Uani 1.0 4 d .
C90 C 0.0283(4) 0.2650(4) 0.3227(4) 0.111(3) Uani 1.0 4 d .
C91 C 0.3375(4) 0.4777(4) 0.4880(5) 0.133(3) Uani 1.0 4 d .
C92 C 0.3529(8) 0.4195(5) 0.4989(9) 0.238(8) Uani 1.0 4 d .
C93 C 0.3200(11) 0.4004(6) 0.5473(14) 0.367(16) Uani 1.0 4 d .
C94 C 0.2692(7) 0.4448(6) 0.5512(7) 0.242(7) Uani 1.0 4 d .
C95 C 0.4551(3) 0.6363(2) 0.5979(3) 0.0835(14) Uani 1.0 4 d .
C96 C 0.4249(4) 0.6448(3) 0.6556(4) 0.118(3) Uani 1.0 4 d .
C97 C 0.4439(5) 0.7045(4) 0.6779(4) 0.124(3) Uani 1.0 4 d .
C98 C 0.4462(3) 0.7349(2) 0.6147(3) 0.0833(14) Uani 1.0 4 d .
C99 C -0.02785(19) 0.46526(17) 0.45336(17) 0.0529(8) Uani 1.0 4 d .
C101 C -0.0587(4) 0.48843(18) 0.5077(3) 0.108(3) Uani 1.0 4 d .
H4 H 0.0317 0.4857 0.3386 0.0381 Uiso 1.0 4 calc R
H5 H 0.1565 0.4750 0.3901 0.0440 Uiso 1.0 4 calc R
H6 H 0.2256 0.4386 0.3236 0.0389 Uiso 1.0 4 calc R
H10 H -0.3145 0.4107 0.1999 0.0538 Uiso 1.0 4 calc R
H12 H -0.2840 0.5792 0.1615 0.0492 Uiso 1.0 4 calc R
H14 H -0.1019 0.5650 0.1775 0.0350 Uiso 1.0 4 calc R
H16 H -0.0240 0.6489 0.2393 0.0617 Uiso 1.0 4 calc R
H17 H 0.0366 0.6871 0.3487 0.0809 Uiso 1.0 4 calc R
H18 H -0.0036 0.6679 0.4427 0.0710 Uiso 1.0 4 calc R
H19 H -0.1043 0.6106 0.4273 0.0614 Uiso 1.0 4 calc R
H20 H -0.1662 0.5722 0.3180 0.0479 Uiso 1.0 4 calc R
H22 H -0.1965 0.6874 0.2096 0.0518 Uiso 1.0 4 calc R
H23 H -0.2544 0.7571 0.1265 0.0611 Uiso 1.0 4 calc R
H24 H -0.2722 0.7397 0.0091 0.0537 Uiso 1.0 4 calc R
H25 H -0.2292 0.6537 -0.0254 0.0466 Uiso 1.0 4 calc R
H26 H -0.1689 0.5855 0.0578 0.0398 Uiso 1.0 4 calc R
H27 H -0.1278 0.3722 0.2428 0.0401 Uiso 1.0 4 calc R
H29 H -0.2397 0.4229 0.3346 0.0495 Uiso 1.0 4 calc R
H30 H -0.2230 0.4054 0.4520 0.0547 Uiso 1.0 4 calc R
H31 H -0.1415 0.3346 0.5117 0.0550 Uiso 1.0 4 calc R
H32 H -0.0786 0.2806 0.4530 0.0582 Uiso 1.0 4 calc R
H33 H -0.0956 0.2975 0.3362 0.0518 Uiso 1.0 4 calc R
H35 H -0.1680 0.3351 0.1262 0.0652 Uiso 1.0 4 calc R
H36 H -0.2286 0.2616 0.0505 0.0879 Uiso 1.0 4 calc R
H37 H -0.3155 0.2058 0.0773 0.0807 Uiso 1.0 4 calc R
H38 H -0.3468 0.2274 0.1765 0.0644 Uiso 1.0 4 calc R
H39 H -0.2846 0.2998 0.2533 0.0542 Uiso 1.0 4 calc R
H40A H -0.4078 0.4721 0.1731 0.1276 Uiso 0.491(10) 4 calc R
H40B H -0.4008 0.5525 0.1663 0.1238 Uani 0.509(10) 4 calc R
H41A H -0.3855 0.5479 0.2617 0.1495 Uiso 0.491(10) 4 calc R
H41B H -0.4574 0.5642 0.2006 0.1495 Uiso 0.491(10) 4 calc R
H41C H -0.3837 0.5971 0.2063 0.1495 Uiso 0.491(10) 4 calc R
H41D H -0.4747 0.4935 0.1897 0.1007 Uiso 0.509(10) 4 calc R
H41E H -0.4048 0.5129 0.2516 0.1007 Uiso 0.509(10) 4 calc R
H41F H -0.4089 0.4491 0.2181 0.1007 Uiso 0.509(10) 4 calc R
H43A H -0.4784 0.5100 0.0865 0.1128 Uiso 0.491(10) 4 calc R
H43B H -0.4095 0.5071 0.0603 0.1128 Uiso 0.491(10) 4 calc R
H43C H -0.4304 0.5670 0.0898 0.1128 Uiso 0.491(10) 4 calc R
H43D H -0.4808 0.5008 0.0700 0.0977 Uiso 0.509(10) 4 calc R
H43E H -0.4258 0.4472 0.0829 0.0977 Uiso 0.509(10) 4 calc R
H43F H -0.4046 0.5089 0.0580 0.0977 Uiso 0.509(10) 4 calc R
H46 H 0.4040 0.4316 0.1047 0.0426 Uiso 1.0 4 calc R
H48 H 0.3663 0.2629 0.1368 0.0411 Uiso 1.0 4 calc R
H50 H 0.2642 0.4880 0.1618 0.0400 Uiso 1.0 4 calc R
H52 H 0.2369 0.4913 0.0325 0.0517 Uiso 1.0 4 calc R
H53 H 0.2453 0.5481 -0.0597 0.0666 Uiso 1.0 4 calc R
H54 H 0.3400 0.6145 -0.0420 0.0756 Uiso 1.0 4 calc R
H55 H 0.4240 0.6235 0.0670 0.0755 Uiso 1.0 4 calc R
H56 H 0.4155 0.5675 0.1603 0.0572 Uiso 1.0 4 calc R
H58 H 0.2866 0.5704 0.2390 0.0729 Uiso 1.0 4 calc R
H59 H 0.3519 0.6113 0.3450 0.0876 Uiso 1.0 4 calc R
H60 H 0.4614 0.5712 0.4092 0.0902 Uiso 1.0 4 calc R
H61 H 0.5086 0.4929 0.3644 0.1025 Uiso 1.0 4 calc R
H62 H 0.4434 0.4524 0.2573 0.0785 Uiso 1.0 4 calc R
H63 H 0.2134 0.2864 0.1841 0.0393 Uiso 1.0 4 calc R
H65 H 0.3760 0.3178 0.3047 0.0560 Uiso 1.0 4 calc R
H66 H 0.4092 0.3026 0.4248 0.0729 Uiso 1.0 4 calc R
H67 H 0.3400 0.2442 0.4712 0.0877 Uiso 1.0 4 calc R
H68 H 0.2349 0.2013 0.3983 0.0913 Uiso 1.0 4 calc R
H69 H 0.2029 0.2151 0.2785 0.0717 Uiso 1.0 4 calc R
H71 H 0.3475 0.1774 0.2436 0.0514 Uiso 1.0 4 calc R
H72 H 0.3521 0.0899 0.1870 0.0594 Uiso 1.0 4 calc R
H73 H 0.2750 0.0734 0.0750 0.0618 Uiso 1.0 4 calc R
H74 H 0.1915 0.1453 0.0196 0.0564 Uiso 1.0 4 calc R
H75 H 0.1858 0.2325 0.0763 0.0458 Uiso 1.0 4 calc R
H76 H 0.4358 0.2817 0.0660 0.0586 Uiso 1.0 4 calc R
H77A H 0.4417 0.3975 0.0173 0.0769 Uiso 1.0 4 calc R
H77B H 0.3854 0.3485 -0.0221 0.0769 Uiso 1.0 4 calc R
H77C H 0.4689 0.3410 -0.0135 0.0769 Uiso 1.0 4 calc R
H78A H 0.5345 0.3693 0.1374 0.0964 Uiso 1.0 4 calc R
H78B H 0.5554 0.3127 0.1017 0.0964 Uiso 1.0 4 calc R
H78C H 0.5278 0.3058 0.1676 0.0964 Uiso 1.0 4 calc R
H79A H -0.0445 0.2743 0.1658 0.0915 Uiso 0.491(10) 4 calc R
H79B H 0.0315 0.3043 0.2056 0.0915 Uiso 0.491(10) 4 calc R
H79C H -0.0291 0.3059 0.1898 0.0772 Uiso 0.509(10) 4 calc R
H79D H 0.0549 0.2925 0.2020 0.0772 Uiso 0.509(10) 4 calc R
H80A H 0.0303 0.1965 0.1871 0.0771 Uiso 0.491(10) 4 calc R
H80B H 0.0942 0.2331 0.1724 0.0771 Uiso 0.491(10) 4 calc R
H80C H 0.0089 0.1964 0.1845 0.0927 Uiso 0.509(10) 4 calc R
H80D H -0.0657 0.2175 0.1286 0.0927 Uiso 0.509(10) 4 calc R
H81A H -0.0386 0.1985 0.0688 0.0810 Uiso 0.491(10) 4 calc R
H81B H 0.0418 0.1843 0.0671 0.0810 Uiso 0.491(10) 4 calc R
H81C H -0.0050 0.1891 0.0534 0.0718 Uiso 0.509(10) 4 calc R
H81D H 0.0717 0.2067 0.1071 0.0718 Uiso 0.509(10) 4 calc R
H82A H 0.0655 0.2826 0.0512 0.0578 Uiso 1.0 4 calc R
H82B H -0.0182 0.2798 0.0062 0.0578 Uiso 1.0 4 calc R
H83A H 0.0417 0.3743 -0.0532 0.0530 Uiso 1.0 4 calc R
H83B H 0.0318 0.4441 -0.0600 0.0530 Uiso 1.0 4 calc R
H84A H -0.0410 0.4239 -0.1654 0.1105 Uiso 1.0 4 calc R
H84B H -0.0530 0.3578 -0.1449 0.1105 Uiso 1.0 4 calc R
H85A H -0.1550 0.3871 -0.1459 0.1030 Uiso 1.0 4 calc R
H85B H -0.1312 0.4545 -0.1407 0.1030 Uiso 1.0 4 calc R
H86A H -0.1227 0.4518 -0.0306 0.0761 Uiso 1.0 4 calc R
H86B H -0.1349 0.3823 -0.0337 0.0761 Uiso 1.0 4 calc R
H87A H 0.0374 0.3500 0.3333 0.1419 Uiso 1.0 4 calc R
H87B H 0.1073 0.3185 0.3255 0.1419 Uiso 1.0 4 calc R
H88A H 0.0803 0.3452 0.4461 0.1378 Uiso 1.0 4 calc R
H88B H 0.1540 0.3195 0.4381 0.1378 Uiso 1.0 4 calc R
H89A H 0.1235 0.2306 0.4628 0.1309 Uiso 1.0 4 calc R
H89B H 0.0503 0.2562 0.4711 0.1309 Uiso 1.0 4 calc R
H90A H -0.0235 0.2746 0.3046 0.1335 Uiso 1.0 4 calc R
H90B H 0.0429 0.2470 0.2848 0.1335 Uiso 1.0 4 calc R
H91A H 0.3302 0.4880 0.4388 0.1593 Uiso 1.0 4 calc R
H91B H 0.3773 0.5016 0.5180 0.1593 Uiso 1.0 4 calc R
H92A H 0.4055 0.4135 0.5173 0.2862 Uiso 1.0 4 calc R
H92B H 0.3339 0.3976 0.4548 0.2862 Uiso 1.0 4 calc R
H93A H 0.3564 0.3948 0.5935 0.4406 Uiso 1.0 4 calc R
H93B H 0.2950 0.3629 0.5322 0.4406 Uiso 1.0 4 calc R
H94A H 0.2201 0.4283 0.5384 0.2908 Uiso 1.0 4 calc R
H94B H 0.2818 0.4607 0.5990 0.2908 Uiso 1.0 4 calc R
H95A H 0.5059 0.6235 0.6160 0.1002 Uiso 1.0 4 calc R
H95B H 0.4272 0.6067 0.5647 0.1002 Uiso 1.0 4 calc R
H96A H 0.3721 0.6395 0.6393 0.1419 Uiso 1.0 4 calc R
H96B H 0.4465 0.6170 0.6940 0.1419 Uiso 1.0 4 calc R
H97A H 0.4912 0.7061 0.7146 0.1483 Uiso 1.0 4 calc R
H97B H 0.4073 0.7221 0.6960 0.1483 Uiso 1.0 4 calc R
H98A H 0.4027 0.7591 0.5956 0.1000 Uiso 1.0 4 calc R
H98B H 0.4889 0.7606 0.6256 0.1000 Uiso 1.0 4 calc R
C40B C -0.3953(8) 0.5091(5) 0.1659(7) 0.056(4) Uani 0.509(10) 4 d .
C79A C 0.0042(13) 0.2825(9) 0.1633(9) 0.076(7) Uani 0.491(10) 4 d .
C81A C 0.0116(12) 0.2128(10) 0.0818(10) 0.067(6) Uani 0.491(10) 4 d .
C79B C 0.0057(10) 0.2889(9) 0.1688(9) 0.064(5) Uani 0.509(10) 4 d .
C81B C 0.0208(10) 0.2189(9) 0.0875(11) 0.060(6) Uani 0.509(10) 4 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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)
;
Fe Fe 0.3463 0.8444
;
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)
;
O O 0.0106 0.0060
;
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)
;
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
S1 Fe1 S2 151.30(3) yes . .
S1 Fe1 O1 105.78(7) yes . .
S1 Fe1 O2 91.64(6) yes . .
S1 Fe1 N1 81.97(6) yes . .
S2 Fe1 O1 101.66(7) yes . .
S2 Fe1 O2 96.36(6) yes . .
S2 Fe1 N1 82.04(6) yes . .
O1 Fe1 O2 90.60(8) yes . .
O1 Fe1 N1 107.25(8) yes . .
O2 Fe1 N1 162.05(8) yes . .
Fe1 S1 C1 99.59(9) yes . .
Fe1 S2 C2 98.62(10) yes . .
Fe1 O1 C82 122.0(2) yes . .
Fe1 O1 C79A 125.2(8) yes . .
Fe1 O1 C79B 118.1(8) yes . .
C82 O1 C79A 106.3(9) yes . .
C82 O1 C79B 112.8(8) yes . .
Fe1 O2 C83 125.63(15) yes . .
Fe1 O2 C86 124.7(2) yes . .
C83 O2 C86 109.1(3) yes . .
C89 O3 C90 113.8(7) yes . .
C91 O4 C94 106.8(8) yes . .
C95 O5 C98 108.0(4) yes . .
C99 O6 C101 87.1(5) yes . 3_566
Fe1 N1 C3 120.54(14) yes . .
Fe1 N1 C7 119.70(18) yes . .
C3 N1 C7 119.8(2) yes . .
C1 N2 C8 120.2(2) yes . .
C2 N3 C44 120.8(3) yes . .
S1 C1 N2 126.09(17) yes . .
S1 C1 C3 118.6(2) yes . .
N2 C1 C3 115.3(2) yes . .
S2 C2 N3 126.3(3) yes . .
S2 C2 C7 118.09(17) yes . .
N3 C2 C7 115.6(3) yes . .
N1 C3 C1 116.7(2) yes . .
N1 C3 C4 121.8(2) yes . .
C1 C3 C4 121.5(3) yes . .
C3 C4 C5 118.6(3) yes . .
C4 C5 C6 119.6(3) yes . .
C5 C6 C7 118.8(3) yes . .
N1 C7 C2 117.3(2) yes . .
N1 C7 C6 121.4(3) yes . .
C2 C7 C6 121.3(3) yes . .
N2 C8 C9 120.0(3) yes . .
N2 C8 C13 119.9(3) yes . .
C9 C8 C13 119.9(3) yes . .
C8 C9 C10 118.7(3) yes . .
C8 C9 C27 119.2(3) yes . .
C10 C9 C27 122.0(3) yes . .
C9 C10 C11 122.2(3) yes . .
C10 C11 C12 117.7(3) yes . .
C10 C11 C40A 122.6(9) yes . .
C10 C11 C40B 120.5(5) yes . .
C12 C11 C40A 119.7(8) yes . .
C12 C11 C40B 121.7(5) yes . .
C11 C12 C13 122.2(3) yes . .
C8 C13 C12 119.2(3) yes . .
C8 C13 C14 118.8(3) yes . .
C12 C13 C14 122.0(3) yes . .
C13 C14 C15 112.5(3) yes . .
C13 C14 C21 111.99(19) yes . .
C15 C14 C21 112.9(2) yes . .
C14 C15 C16 119.5(3) yes . .
C14 C15 C20 122.7(3) yes . .
C16 C15 C20 117.8(3) yes . .
C15 C16 C17 121.0(4) yes . .
C16 C17 C18 120.4(4) yes . .
C17 C18 C19 119.4(4) yes . .
C18 C19 C20 120.7(4) yes . .
C15 C20 C19 120.7(3) yes . .
C14 C21 C22 122.4(3) yes . .
C14 C21 C26 119.2(3) yes . .
C22 C21 C26 118.4(3) yes . .
C21 C22 C23 120.8(3) yes . .
C22 C23 C24 120.0(4) yes . .
C23 C24 C25 120.0(3) yes . .
C24 C25 C26 119.6(3) yes . .
C21 C26 C25 121.2(3) yes . .
C9 C27 C28 113.1(3) yes . .
C9 C27 C34 110.9(2) yes . .
C28 C27 C34 113.8(3) yes . .
C27 C28 C29 123.6(3) yes . .
C27 C28 C33 119.2(3) yes . .
C29 C28 C33 117.2(3) yes . .
C28 C29 C30 121.4(3) yes . .
C29 C30 C31 120.1(4) yes . .
C30 C31 C32 119.4(3) yes . .
C31 C32 C33 120.5(3) yes . .
C28 C33 C32 121.5(4) yes . .
C27 C34 C35 119.2(3) yes . .
C27 C34 C39 122.2(3) yes . .
C35 C34 C39 118.5(3) yes . .
C34 C35 C36 121.0(4) yes . .
C35 C36 C37 120.0(5) yes . .
C36 C37 C38 119.7(4) yes . .
C37 C38 C39 120.0(4) yes . .
C34 C39 C38 120.6(4) yes . .
C11 C40A C41A 112.5(10) yes . .
C11 C40A C43A 123.8(15) yes . .
C41A C40A C43A 103.8(14) yes . .
N3 C44 C45 120.3(3) yes . .
N3 C44 C49 119.2(3) yes . .
C45 C44 C49 120.4(3) yes . .
C44 C45 C46 119.0(3) yes . .
C44 C45 C50 118.8(3) yes . .
C46 C45 C50 122.2(3) yes . .
C45 C46 C47 122.0(3) yes . .
C46 C47 C48 117.9(3) yes . .
C46 C47 C76 122.5(3) yes . .
C48 C47 C76 119.6(3) yes . .
C47 C48 C49 122.2(3) yes . .
C44 C49 C48 118.5(3) yes . .
C44 C49 C63 119.7(3) yes . .
C48 C49 C63 121.7(3) yes . .
C45 C50 C51 112.2(3) yes . .
C45 C50 C57 112.4(2) yes . .
C51 C50 C57 112.8(3) yes . .
C50 C51 C52 119.0(3) yes . .
C50 C51 C56 122.9(3) yes . .
C52 C51 C56 118.1(3) yes . .
C51 C52 C53 121.6(3) yes . .
C52 C53 C54 119.5(3) yes . .
C53 C54 C55 119.6(4) yes . .
C54 C55 C56 121.2(4) yes . .
C51 C56 C55 119.9(3) yes . .
C50 C57 C58 119.2(3) yes . .
C50 C57 C62 123.0(3) yes . .
C58 C57 C62 117.8(3) yes . .
C57 C58 C59 121.5(4) yes . .
C58 C59 C60 120.0(5) yes . .
C59 C60 C61 119.8(4) yes . .
C60 C61 C62 119.8(5) yes . .
C57 C62 C61 121.0(4) yes . .
C49 C63 C64 114.3(2) yes . .
C49 C63 C70 111.3(3) yes . .
C64 C63 C70 111.2(3) yes . .
C63 C64 C65 123.2(3) yes . .
C63 C64 C69 118.9(3) yes . .
C65 C64 C69 117.8(3) yes . .
C64 C65 C66 121.0(4) yes . .
C65 C66 C67 120.3(4) yes . .
C66 C67 C68 120.1(4) yes . .
C67 C68 C69 119.3(5) yes . .
C64 C69 C68 121.5(4) yes . .
C63 C70 C71 121.8(3) yes . .
C63 C70 C75 119.8(3) yes . .
C71 C70 C75 118.3(3) yes . .
C70 C71 C72 120.7(3) yes . .
C71 C72 C73 120.6(3) yes . .
C72 C73 C74 119.4(3) yes . .
C73 C74 C75 120.1(3) yes . .
C70 C75 C74 120.9(3) yes . .
C47 C76 C77 112.4(3) yes . .
C47 C76 C78 110.3(4) yes . .
C77 C76 C78 112.6(4) yes . .
C79A C80A C81A 102.8(12) yes . .
C79B C80B C81B 100.4(13) yes . .
O1 C82 C81A 106.2(9) yes . .
O1 C82 C81B 103.5(10) yes . .
O2 C83 C84 104.7(3) yes . .
C83 C84 C85 108.3(4) yes . .
C84 C85 C86 107.0(3) yes . .
O2 C86 C85 106.7(4) yes . .
C88 C87 C90 111.8(6) yes . .
C87 C88 C89 100.3(6) yes . .
O3 C89 C88 106.9(7) yes . .
O3 C90 C87 106.5(6) yes . .
O4 C91 C92 106.4(10) yes . .
C91 C92 C93 106.8(14) yes . .
C92 C93 C94 107.3(14) yes . .
O4 C94 C93 106.5(15) yes . .
O5 C95 C96 105.2(5) yes . .
C95 C96 C97 104.0(7) yes . .
C96 C97 C98 104.5(6) yes . .
O5 C98 C97 107.7(5) yes . .
O6 C99 C101 123.4(4) yes . .
O6 C99 C101 42.5(3) yes . 3_566
C101 C99 C101 90.7(4) yes . 3_566
O6 C101 C99 127.6(6) yes 3_566 .
O6 C101 C99 50.4(3) yes 3_566 3_566
C99 C101 C99 89.3(5) yes . 3_566
C11 C40B C41B 117.3(10) yes . .
C11 C40B C43B 103.0(10) yes . .
C41B C40B C43B 117.9(11) yes . .
O1 C79A C80A 106.6(15) yes . .
C80A C81A C82 97.2(13) yes . .
O1 C79B C80B 100.7(11) yes . .
C80B C81B C82 109.0(14) yes . .
C3 C4 H4 120.687 no . .
C5 C4 H4 120.681 no . .
C4 C5 H5 120.174 no . .
C6 C5 H5 120.190 no . .
C5 C6 H6 120.595 no . .
C7 C6 H6 120.599 no . .
C9 C10 H10 118.904 no . .
C11 C10 H10 118.899 no . .
C11 C12 H12 118.906 no . .
C13 C12 H12 118.907 no . .
C13 C14 H14 106.281 no . .
C15 C14 H14 106.302 no . .
C21 C14 H14 106.301 no . .
C15 C16 H16 119.495 no . .
C17 C16 H16 119.479 no . .
C16 C17 H17 119.796 no . .
C18 C17 H17 119.802 no . .
C17 C18 H18 120.309 no . .
C19 C18 H18 120.304 no . .
C18 C19 H19 119.636 no . .
C20 C19 H19 119.641 no . .
C15 C20 H20 119.638 no . .
C19 C20 H20 119.662 no . .
C21 C22 H22 119.592 no . .
C23 C22 H22 119.594 no . .
C22 C23 H23 119.989 no . .
C24 C23 H23 120.014 no . .
C23 C24 H24 120.010 no . .
C25 C24 H24 119.990 no . .
C24 C25 H25 120.169 no . .
C26 C25 H25 120.185 no . .
C21 C26 H26 119.404 no . .
C25 C26 H26 119.421 no . .
C9 C27 H27 106.121 no . .
C28 C27 H27 106.126 no . .
C34 C27 H27 106.118 no . .
C28 C29 H29 119.281 no . .
C30 C29 H29 119.280 no . .
C29 C30 H30 119.968 no . .
C31 C30 H30 119.970 no . .
C30 C31 H31 120.327 no . .
C32 C31 H31 120.310 no . .
C31 C32 H32 119.775 no . .
C33 C32 H32 119.770 no . .
C28 C33 H33 119.264 no . .
C32 C33 H33 119.253 no . .
C34 C35 H35 119.485 no . .
C36 C35 H35 119.487 no . .
C35 C36 H36 119.970 no . .
C37 C36 H36 119.992 no . .
C36 C37 H37 120.145 no . .
C38 C37 H37 120.139 no . .
C37 C38 H38 119.991 no . .
C39 C38 H38 119.973 no . .
C34 C39 H39 119.702 no . .
C38 C39 H39 119.703 no . .
C11 C40A H40A 105.066 no . .
C41A C40A H40A 105.059 no . .
C43A C40A H40A 105.072 no . .
C40A C41A H41A 109.471 no . .
C40A C41A H41B 109.463 no . .
C40A C41A H41C 109.484 no . .
H41A C41A H41B 109.474 no . .
H41A C41A H41C 109.463 no . .
H41B C41A H41C 109.473 no . .
H41D C41B H41E 109.480 no . .
H41D C41B H41F 109.467 no . .
H41D C41B C40B 109.465 no . .
H41E C41B H41F 109.478 no . .
H41E C41B C40B 109.465 no . .
H41F C41B C40B 109.472 no . .
C40A C43A H43A 109.463 no . .
C40A C43A H43B 109.474 no . .
C40A C43A H43C 109.477 no . .
H43A C43A H43B 109.457 no . .
H43A C43A H43C 109.479 no . .
H43B C43A H43C 109.477 no . .
H43D C43B H43E 109.480 no . .
H43D C43B H43F 109.459 no . .
H43D C43B C40B 109.465 no . .
H43E C43B H43F 109.472 no . .
H43E C43B C40B 109.479 no . .
H43F C43B C40B 109.472 no . .
C45 C46 H46 118.985 no . .
C47 C46 H46 118.990 no . .
C47 C48 H48 118.879 no . .
C49 C48 H48 118.883 no . .
C45 C50 H50 106.294 no . .
C51 C50 H50 106.284 no . .
C57 C50 H50 106.272 no . .
C51 C52 H52 119.172 no . .
C53 C52 H52 119.184 no . .
C52 C53 H53 120.248 no . .
C54 C53 H53 120.259 no . .
C53 C54 H54 120.197 no . .
C55 C54 H54 120.192 no . .
C54 C55 H55 119.415 no . .
C56 C55 H55 119.407 no . .
C51 C56 H56 120.029 no . .
C55 C56 H56 120.028 no . .
C57 C58 H58 119.278 no . .
C59 C58 H58 119.251 no . .
C58 C59 H59 119.993 no . .
C60 C59 H59 119.996 no . .
C59 C60 H60 120.087 no . .
C61 C60 H60 120.097 no . .
C60 C61 H61 120.074 no . .
C62 C61 H61 120.083 no . .
C57 C62 H62 119.501 no . .
C61 C62 H62 119.484 no . .
C49 C63 H63 106.499 no . .
C64 C63 H63 106.500 no . .
C70 C63 H63 106.503 no . .
C64 C65 H65 119.512 no . .
C66 C65 H65 119.535 no . .
C65 C66 H66 119.878 no . .
C67 C66 H66 119.862 no . .
C66 C67 H67 119.925 no . .
C68 C67 H67 119.945 no . .
C67 C68 H68 120.339 no . .
C69 C68 H68 120.347 no . .
C64 C69 H69 119.250 no . .
C68 C69 H69 119.273 no . .
C70 C71 H71 119.667 no . .
C72 C71 H71 119.682 no . .
C71 C72 H72 119.707 no . .
C73 C72 H72 119.711 no . .
C72 C73 H73 120.314 no . .
C74 C73 H73 120.318 no . .
C73 C74 H74 119.948 no . .
C75 C74 H74 119.923 no . .
C70 C75 H75 119.542 no . .
C74 C75 H75 119.520 no . .
C47 C76 H76 107.035 no . .
C77 C76 H76 107.044 no . .
C78 C76 H76 107.043 no . .
C76 C77 H77A 109.460 no . .
C76 C77 H77B 109.475 no . .
C76 C77 H77C 109.478 no . .
H77A C77 H77B 109.465 no . .
H77A C77 H77C 109.476 no . .
H77B C77 H77C 109.474 no . .
C76 C78 H78A 109.471 no . .
C76 C78 H78B 109.473 no . .
C76 C78 H78C 109.477 no . .
H78A C78 H78B 109.470 no . .
H78A C78 H78C 109.475 no . .
H78B C78 H78C 109.460 no . .
H80A C80A H80B 109.122 no . .
H80A C80A C79A 111.196 no . .
H80A C80A C81A 111.211 no . .
H80B C80A C79A 111.193 no . .
H80B C80A C81A 111.200 no . .
H80C C80B H80D 109.470 no . .
H80C C80B C79B 111.701 no . .
H80C C80B C81B 111.700 no . .
H80D C80B C79B 111.706 no . .
H80D C80B C81B 111.690 no . .
O1 C82 H82A 110.496 no . .
O1 C82 H82B 110.483 no . .
H82A C82 H82B 108.661 no . .
H82A C82 C81A 110.485 no . .
H82A C82 C81B 105.266 no . .
H82B C82 C81A 110.469 no . .
H82B C82 C81B 118.146 no . .
O2 C83 H83A 110.807 no . .
O2 C83 H83B 110.807 no . .
C84 C83 H83A 110.819 no . .
C84 C83 H83B 110.811 no . .
H83A C83 H83B 108.876 no . .
C83 C84 H84A 110.034 no . .
C83 C84 H84B 110.025 no . .
C85 C84 H84A 110.023 no . .
C85 C84 H84B 110.020 no . .
H84A C84 H84B 108.392 no . .
C84 C85 H85A 110.314 no . .
C84 C85 H85B 110.322 no . .
C86 C85 H85A 110.297 no . .
C86 C85 H85B 110.316 no . .
H85A C85 H85B 108.558 no . .
O2 C86 H86A 110.383 no . .
O2 C86 H86B 110.386 no . .
C85 C86 H86A 110.385 no . .
C85 C86 H86B 110.402 no . .
H86A C86 H86B 108.592 no . .
C88 C87 H87A 109.255 no . .
C88 C87 H87B 109.249 no . .
C90 C87 H87A 109.257 no . .
C90 C87 H87B 109.248 no . .
H87A C87 H87B 107.930 no . .
C87 C88 H88A 111.720 no . .
C87 C88 H88B 111.718 no . .
C89 C88 H88A 111.708 no . .
C89 C88 H88B 111.714 no . .
H88A C88 H88B 109.479 no . .
O3 C89 H89A 110.334 no . .
O3 C89 H89B 110.347 no . .
C88 C89 H89A 110.347 no . .
C88 C89 H89B 110.350 no . .
H89A C89 H89B 108.565 no . .
O3 C90 H90A 110.436 no . .
O3 C90 H90B 110.443 no . .
C87 C90 H90A 110.420 no . .
C87 C90 H90B 110.436 no . .
H90A C90 H90B 108.632 no . .
O4 C91 H91A 110.435 no . .
O4 C91 H91B 110.437 no . .
C92 C91 H91A 110.439 no . .
C92 C91 H91B 110.427 no . .
H91A C91 H91B 108.652 no . .
C91 C92 H92A 110.362 no . .
C91 C92 H92B 110.354 no . .
C93 C92 H92A 110.347 no . .
C93 C92 H92B 110.348 no . .
H92A C92 H92B 108.593 no . .
C92 C93 H93A 110.252 no . .
C92 C93 H93B 110.259 no . .
C94 C93 H93A 110.266 no . .
C94 C93 H93B 110.253 no . .
H93A C93 H93B 108.536 no . .
O4 C94 H94A 110.449 no . .
O4 C94 H94B 110.447 no . .
C93 C94 H94A 110.432 no . .
C93 C94 H94B 110.434 no . .
H94A C94 H94B 108.623 no . .
O5 C95 H95A 110.714 no . .
O5 C95 H95B 110.718 no . .
C96 C95 H95A 110.706 no . .
C96 C95 H95B 110.702 no . .
H95A C95 H95B 108.801 no . .
C95 C96 H96A 110.957 no . .
C95 C96 H96B 110.950 no . .
C97 C96 H96A 110.952 no . .
C97 C96 H96B 110.957 no . .
H96A C96 H96B 108.973 no . .
C96 C97 H97A 110.854 no . .
C96 C97 H97B 110.852 no . .
C98 C97 H97A 110.856 no . .
C98 C97 H97B 110.859 no . .
H97A C97 H97B 108.896 no . .
O5 C98 H98A 110.189 no . .
O5 C98 H98B 110.181 no . .
C97 C98 H98A 110.166 no . .
C97 C98 H98B 110.179 no . .
H98A C98 H98B 108.471 no . .
C11 C40B H40B 105.894 no . .
C41B C40B H40B 105.889 no . .
C43B C40B H40B 105.887 no . .
O1 C79A H79A 110.398 no . .
O1 C79A H79B 110.396 no . .
C80A C79A H79A 110.390 no . .
C80A C79A H79B 110.387 no . .
H79A C79A H79B 108.623 no . .
C80A C81A H81A 112.328 no . .
C80A C81A H81B 112.312 no . .
C82 C81A H81A 112.338 no . .
C82 C81A H81B 112.328 no . .
H81A C81A H81B 109.893 no . .
O1 C79B H79C 111.645 no . .
O1 C79B H79D 111.635 no . .
C80B C79B H79C 111.639 no . .
C80B C79B H79D 111.636 no . .
H79C C79B H79D 109.423 no . .
C80B C81B H81C 109.889 no . .
C80B C81B H81D 109.879 no . .
C82 C81B H81C 109.873 no . .
C82 C81B H81D 109.875 no . .
H81C C81B H81D 108.280 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 S1 2.3600(8) yes .
Fe1 S2 2.3621(8) yes .
Fe1 O1 2.0639(19) yes .
Fe1 O2 2.1418(18) yes .
Fe1 N1 2.1593(19) yes .
S1 C1 1.744(3) yes .
S2 C2 1.758(3) yes .
O1 C82 1.465(5) yes .
O1 C79A 1.436(19) yes .
O1 C79B 1.458(19) yes .
O2 C83 1.445(5) yes .
O2 C86 1.441(4) yes .
O3 C89 1.394(13) yes .
O3 C90 1.330(13) yes .
O4 C91 1.437(11) yes .
O4 C94 1.371(15) yes .
O5 C95 1.416(6) yes .
O5 C98 1.424(7) yes .
O6 C99 1.500(6) yes .
O6 C101 1.316(6) yes 3_566
N1 C3 1.344(4) yes .
N1 C7 1.345(3) yes .
N2 C1 1.286(4) yes .
N2 C8 1.413(3) yes .
N3 C2 1.284(3) yes .
N3 C44 1.414(4) yes .
C1 C3 1.500(3) yes .
C2 C7 1.491(4) yes .
C3 C4 1.388(4) yes .
C4 C5 1.387(4) yes .
C5 C6 1.385(5) yes .
C6 C7 1.393(4) yes .
C8 C9 1.402(4) yes .
C8 C13 1.404(4) yes .
C9 C10 1.394(4) yes .
C9 C27 1.517(4) yes .
C10 C11 1.390(5) yes .
C11 C12 1.384(5) yes .
C11 C40A 1.413(18) yes .
C11 C40B 1.595(15) yes .
C12 C13 1.387(4) yes .
C13 C14 1.517(4) yes .
C14 C15 1.524(4) yes .
C14 C21 1.520(4) yes .
C15 C16 1.382(5) yes .
C15 C20 1.386(5) yes .
C16 C17 1.391(6) yes .
C17 C18 1.371(7) yes .
C18 C19 1.359(6) yes .
C19 C20 1.396(4) yes .
C21 C22 1.381(5) yes .
C21 C26 1.392(4) yes .
C22 C23 1.393(4) yes .
C23 C24 1.377(5) yes .
C24 C25 1.383(5) yes .
C25 C26 1.384(4) yes .
C27 C28 1.521(4) yes .
C27 C34 1.526(4) yes .
C28 C29 1.382(5) yes .
C28 C33 1.391(4) yes .
C29 C30 1.391(5) yes .
C30 C31 1.375(5) yes .
C31 C32 1.370(6) yes .
C32 C33 1.380(5) yes .
C34 C35 1.377(6) yes .
C34 C39 1.393(5) yes .
C35 C36 1.394(6) yes .
C36 C37 1.376(7) yes .
C37 C38 1.381(6) yes .
C38 C39 1.392(5) yes .
C40A C41A 1.67(3) yes .
C40A C43A 1.411(18) yes .
C41B C40B 1.23(2) yes .
C43B C40B 1.600(17) yes .
C44 C45 1.401(4) yes .
C44 C49 1.402(4) yes .
C45 C46 1.388(5) yes .
C45 C50 1.528(4) yes .
C46 C47 1.390(4) yes .
C47 C48 1.389(5) yes .
C47 C76 1.530(6) yes .
C48 C49 1.393(5) yes .
C49 C63 1.532(4) yes .
C50 C51 1.532(5) yes .
C50 C57 1.515(4) yes .
C51 C52 1.390(4) yes .
C51 C56 1.387(5) yes .
C52 C53 1.382(6) yes .
C53 C54 1.382(6) yes .
C54 C55 1.366(5) yes .
C55 C56 1.393(6) yes .
C57 C58 1.384(6) yes .
C57 C62 1.382(5) yes .
C58 C59 1.382(6) yes .
C59 C60 1.368(7) yes .
C60 C61 1.378(7) yes .
C61 C62 1.392(6) yes .
C63 C64 1.527(4) yes .
C63 C70 1.523(4) yes .
C64 C65 1.379(4) yes .
C64 C69 1.392(6) yes .
C65 C66 1.396(5) yes .
C66 C67 1.361(7) yes .
C67 C68 1.385(6) yes .
C68 C69 1.386(6) yes .
C70 C71 1.395(4) yes .
C70 C75 1.389(4) yes .
C71 C72 1.384(5) yes .
C72 C73 1.376(5) yes .
C73 C74 1.391(5) yes .
C74 C75 1.382(5) yes .
C76 C77 1.519(6) yes .
C76 C78 1.519(5) yes .
C80A C79A 1.48(3) yes .
C80A C81A 1.51(2) yes .
C80B C79B 1.57(2) yes .
C80B C81B 1.54(3) yes .
C82 C81A 1.56(3) yes .
C82 C81B 1.45(2) yes .
C83 C84 1.490(5) yes .
C84 C85 1.403(7) yes .
C85 C86 1.491(5) yes .
C87 C88 1.479(8) yes .
C87 C90 1.399(10) yes .
C88 C89 1.514(10) yes .
C91 C92 1.368(14) yes .
C92 C93 1.40(4) yes .
C93 C94 1.44(3) yes .
C95 C96 1.481(11) yes .
C96 C97 1.451(10) yes .
C97 C98 1.473(10) yes .
C99 C101 1.510(8) yes .
C99 C101 1.945(8) yes 3_566
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C10 H10 0.950 no .
C12 H12 0.950 no .
C14 H14 1.000 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C27 H27 1.000 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C39 H39 0.950 no .
C40A H40A 1.000 no .
C41A H41A 0.980 no .
C41A H41B 0.980 no .
C41A H41C 0.980 no .
C41B H41D 0.980 no .
C41B H41E 0.980 no .
C41B H41F 0.980 no .
C43A H43A 0.980 no .
C43A H43B 0.980 no .
C43A H43C 0.980 no .
C43B H43D 0.980 no .
C43B H43E 0.980 no .
C43B H43F 0.980 no .
C46 H46 0.950 no .
C48 H48 0.950 no .
C50 H50 1.000 no .
C52 H52 0.950 no .
C53 H53 0.950 no .
C54 H54 0.950 no .
C55 H55 0.950 no .
C56 H56 0.950 no .
C58 H58 0.950 no .
C59 H59 0.950 no .
C60 H60 0.950 no .
C61 H61 0.950 no .
C62 H62 0.950 no .
C63 H63 1.000 no .
C65 H65 0.950 no .
C66 H66 0.950 no .
C67 H67 0.950 no .
C68 H68 0.950 no .
C69 H69 0.950 no .
C71 H71 0.950 no .
C72 H72 0.950 no .
C73 H73 0.950 no .
C74 H74 0.950 no .
C75 H75 0.950 no .
C76 H76 1.000 no .
C77 H77A 0.980 no .
C77 H77B 0.980 no .
C77 H77C 0.980 no .
C78 H78A 0.980 no .
C78 H78B 0.980 no .
C78 H78C 0.980 no .
C80A H80A 0.990 no .
C80A H80B 0.990 no .
C80B H80C 0.990 no .
C80B H80D 0.990 no .
C82 H82A 0.990 no .
C82 H82B 0.990 no .
C83 H83A 0.990 no .
C83 H83B 0.990 no .
C84 H84A 0.990 no .
C84 H84B 0.990 no .
C85 H85A 0.990 no .
C85 H85B 0.990 no .
C86 H86A 0.990 no .
C86 H86B 0.990 no .
C87 H87A 0.990 no .
C87 H87B 0.990 no .
C88 H88A 0.990 no .
C88 H88B 0.990 no .
C89 H89A 0.990 no .
C89 H89B 0.990 no .
C90 H90A 0.990 no .
C90 H90B 0.990 no .
C91 H91A 0.990 no .
C91 H91B 0.990 no .
C92 H92A 0.990 no .
C92 H92B 0.990 no .
C93 H93A 0.990 no .
C93 H93B 0.990 no .
C94 H94A 0.990 no .
C94 H94B 0.990 no .
C95 H95A 0.990 no .
C95 H95B 0.990 no .
C96 H96A 0.990 no .
C96 H96B 0.990 no .
C97 H97A 0.990 no .
C97 H97B 0.990 no .
C98 H98A 0.990 no .
C98 H98B 0.990 no .
H40B C40B 1.000 no .
H79A C79A 0.990 no .
H79B C79A 0.990 no .
H79C C79B 0.990 no .
H79D C79B 0.990 no .
H81A C81A 0.990 no .
H81B C81A 0.990 no .
H81C C81B 0.990 no .
H81D C81B 0.990 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
S1 C8 3.031(3) no .
S1 C13 3.585(3) no .
S1 C86 3.288(4) no .
S2 C44 3.056(3) no .
S2 C45 3.597(3) no .
S2 C83 3.451(3) no .
O2 C82 3.274(4) no .
O6 O6 3.374(7) no 3_566
N1 N2 3.548(3) no .
N1 N3 3.547(3) no .
N1 C5 2.762(3) no .
N1 C79B 3.502(19) no .
N2 C4 2.786(3) no .
N2 C14 2.844(3) no .
N2 C15 3.164(4) no .
N2 C20 3.437(4) no .
N2 C27 2.853(4) no .
N2 C28 3.540(4) no .
N3 C6 2.780(4) no .
N3 C50 2.854(4) no .
N3 C57 3.306(4) no .
N3 C63 2.857(4) no .
N3 C64 3.162(4) no .
N3 C65 3.320(4) no .
C1 C9 3.271(4) no .
C1 C13 3.201(4) no .
C1 C14 3.307(4) no .
C1 C27 3.468(4) no .
C2 C45 3.205(4) no .
C2 C49 3.265(4) no .
C2 C50 3.328(4) no .
C2 C63 3.450(4) no .
C3 C6 2.738(4) no .
C4 C7 2.742(4) no .
C8 C11 2.808(4) no .
C8 C15 3.215(4) no .
C8 C20 3.363(4) no .
C8 C28 3.403(4) no .
C9 C12 2.779(4) no .
C9 C29 2.925(5) no .
C9 C35 3.214(5) no .
C9 C39 3.418(5) no .
C10 C13 2.771(5) no .
C10 C28 3.313(4) no .
C10 C29 3.277(5) no .
C10 C34 3.005(5) no .
C10 C39 3.455(5) no .
C10 C41B 3.002(11) no .
C10 C43A 3.535(14) no .
C10 C43B 3.256(11) no .
C12 C15 3.477(4) no .
C12 C20 3.569(4) no .
C12 C21 2.891(5) no .
C12 C22 3.457(5) no .
C12 C26 3.494(5) no .
C12 C41A 3.085(13) no .
C12 C41B 3.544(11) no .
C12 C43A 3.154(12) no .
C12 C43B 3.394(11) no .
C13 C20 2.884(4) no .
C13 C22 3.437(4) no .
C13 C26 3.228(4) no .
C15 C18 2.798(5) no .
C15 C22 2.938(4) no .
C16 C19 2.742(6) no .
C16 C21 3.159(4) no .
C16 C22 3.411(5) no .
C17 C20 2.745(5) no .
C20 C21 3.572(4) no .
C21 C24 2.789(4) no .
C22 C25 2.765(4) no .
C23 C26 2.757(5) no .
C28 C31 2.801(5) no .
C28 C39 2.975(4) no .
C29 C32 2.744(5) no .
C29 C34 3.561(5) no .
C30 C33 2.744(5) no .
C33 C34 3.213(4) no .
C33 C39 3.532(4) no .
C34 C37 2.792(5) no .
C35 C38 2.759(6) no .
C36 C39 2.761(6) no .
C44 C47 2.804(5) no .
C44 C57 3.272(4) no .
C44 C64 3.254(4) no .
C44 C65 3.356(4) no .
C45 C48 2.775(4) no .
C45 C52 3.168(4) no .
C45 C56 3.566(5) no .
C45 C62 2.930(5) no .
C46 C49 2.782(5) no .
C46 C51 2.939(4) no .
C46 C52 3.437(4) no .
C46 C57 3.444(5) no .
C46 C62 3.482(5) no .
C46 C77 3.038(6) no .
C46 C78 3.274(6) no .
C48 C64 3.576(5) no .
C48 C70 2.855(4) no .
C48 C71 3.427(5) no .
C48 C75 3.420(4) no .
C48 C78 3.416(6) no .
C49 C65 2.933(4) no .
C49 C71 3.421(4) no .
C49 C75 3.251(4) no .
C51 C54 2.792(6) no .
C51 C58 3.241(6) no .
C51 C62 3.473(5) no .
C52 C55 2.738(6) no .
C53 C56 2.770(5) no .
C56 C57 2.907(5) no .
C56 C58 3.434(7) no .
C56 C62 3.549(5) no .
C57 C60 2.789(5) no .
C58 C61 2.745(6) no .
C59 C62 2.751(7) no .
C64 C67 2.791(5) no .
C64 C71 2.913(5) no .
C65 C68 2.760(7) no .
C65 C70 3.580(4) no .
C66 C69 2.747(5) no .
C69 C70 3.068(5) no .
C69 C71 3.293(6) no .
C70 C73 2.795(5) no .
C71 C74 2.762(4) no .
C72 C75 2.759(5) no .
O3 C55 3.424(9) no 2_545
O4 C5 3.585(5) no .
O4 C73 3.426(6) no 2_555
O5 C66 3.467(6) no 3_666
O5 C82 3.302(5) no 2_555
O5 C81A 3.34(3) no 2_555
O5 C81B 3.38(3) no 2_555
O6 C4 3.162(5) no .
O6 C5 3.370(6) no .
O6 C19 3.327(5) no 3_566
C4 O6 3.162(5) no .
C5 O4 3.585(5) no .
C5 O6 3.370(6) no .
C19 O6 3.327(5) no 3_566
C19 C38 3.572(5) no 2_455
C23 C31 3.562(5) no 2_455
C23 C32 3.457(5) no 2_455
C24 C31 3.579(5) no 2_455
C30 C101 3.597(7) no .
C31 C23 3.562(5) no 2_445
C31 C24 3.579(5) no 2_445
C32 C23 3.457(5) no 2_445
C33 C90 3.491(9) no .
C37 C89 3.536(7) no 4_454
C38 C19 3.572(5) no 2_445
C43A C77 3.436(17) no 3_565
C43B C54 3.395(14) no 3_565
C54 C43B 3.395(14) no 3_565
C55 O3 3.424(9) no 2_555
C66 O5 3.467(6) no 3_666
C73 O4 3.426(6) no 2_545
C77 C43A 3.436(17) no 3_565
C80A C90 3.532(13) no .
C80B C90 3.538(13) no .
C82 O5 3.302(5) no 2_545
C87 C79B 3.484(18) no .
C89 C37 3.536(7) no 4_555
C90 C33 3.491(9) no .
C90 C80A 3.532(13) no .
C90 C80B 3.538(13) no .
C90 C79A 3.138(19) no .
C90 C79B 3.056(19) no .
C101 C30 3.597(7) no .
C79A C90 3.138(19) no .
C81A O5 3.34(3) no 2_545
C79B C87 3.484(18) no .
C79B C90 3.056(19) no .
C81B O5 3.38(3) no 2_545
Fe1 H79B 3.0889 no .
Fe1 H79C 3.2152 no .
Fe1 H79D 3.2262 no .
Fe1 H82A 3.1908 no .
Fe1 H82B 3.3761 no .
Fe1 H83A 3.3490 no .
Fe1 H83B 3.4569 no .
Fe1 H86A 3.3507 no .
Fe1 H86B 3.3909 no .
S1 H14 2.9743 no .
S1 H26 3.5628 no .
S1 H27 3.4400 no .
S1 H35 3.1598 no .
S1 H86A 2.8587 no .
S1 H86B 3.3022 no .
S2 H50 3.0413 no .
S2 H52 3.3095 no .
S2 H63 3.3306 no .
S2 H82A 3.1806 no .
S2 H83A 3.1453 no .
S2 H83B 3.3457 no .
O1 H35 3.5057 no .
O1 H80A 3.1850 no .
O1 H80B 2.7155 no .
O1 H80C 3.1792 no .
O1 H80D 2.7286 no .
O1 H81A 2.8141 no .
O1 H81B 3.2580 no .
O1 H81C 3.0558 no .
O1 H81D 2.8541 no .
O1 H86B 3.5057 no .
O2 H82A 3.4067 no .
O2 H82B 2.9044 no .
O2 H84A 3.1099 no .
O2 H84B 2.8393 no .
O2 H85A 3.0658 no .
O2 H85B 2.9647 no .
O3 H87A 2.9069 no .
O3 H87B 2.7966 no .
O3 H88A 3.0016 no .
O3 H88B 3.0037 no .
O4 H92A 3.0532 no .
O4 H92B 2.7417 no .
O4 H93A 2.9264 no .
O4 H93B 2.9177 no .
O5 H96A 2.7278 no .
O5 H96B 3.1344 no .
O5 H97A 2.8913 no .
O5 H97B 3.0971 no .
N1 H4 3.2404 no .
N1 H6 3.2408 no .
N1 H79B 3.0136 no .
N1 H79C 3.4288 no .
N1 H79D 3.2050 no .
N2 H4 2.5052 no .
N2 H14 2.5549 no .
N2 H20 3.3477 no .
N2 H27 2.3787 no .
N3 H6 2.4969 no .
N3 H50 2.4887 no .
N3 H63 2.6275 no .
N3 H65 3.1054 no .
C1 H4 2.6969 no .
C1 H14 2.6367 no .
C1 H27 2.7304 no .
C1 H79C 3.5588 no .
C2 H6 2.6904 no .
C2 H50 2.6107 no .
C2 H63 2.8499 no .
C3 H5 3.2499 no .
C3 H14 3.5821 no .
C3 H27 3.5919 no .
C3 H79B 3.4997 no .
C4 H6 3.2590 no .
C6 H4 3.2592 no .
C7 H5 3.2538 no .
C7 H50 3.4972 no .
C7 H79B 3.4774 no .
C7 H79D 3.4821 no .
C8 H10 3.2609 no .
C8 H12 3.2608 no .
C8 H14 2.5985 no .
C8 H20 2.9607 no .
C8 H27 2.5232 no .
C8 H29 3.4026 no .
C9 H29 2.5889 no .
C9 H35 3.1758 no .
C9 H39 3.5201 no .
C10 H12 3.2326 no .
C10 H27 3.3035 no .
C10 H29 2.6264 no .
C10 H39 3.4402 no .
C10 H40A 2.4337 no .
C10 H40B 3.3473 no .
C10 H41E 3.3189 no .
C10 H41F 2.6174 no .
C10 H43B 3.4566 no .
C10 H43E 3.0498 no .
C10 H43F 3.4603 no .
C11 H29 3.4466 no .
C11 H41A 2.7667 no .
C11 H41B 3.3785 no .
C11 H41C 2.8200 no .
C11 H41D 3.2629 no .
C11 H41E 2.6841 no .
C11 H41F 2.5229 no .
C11 H43A 3.2347 no .
C11 H43B 2.5893 no .
C11 H43C 2.9389 no .
C11 H43D 3.3654 no .
C11 H43E 2.7285 no .
C11 H43F 2.5869 no .
C12 H10 3.2315 no .
C12 H14 3.2399 no .
C12 H20 2.9823 no .
C12 H22 3.5803 no .
C12 H40A 3.2021 no .
C12 H40B 2.6151 no .
C12 H41A 3.3334 no .
C12 H41C 2.8724 no .
C12 H41E 3.5856 no .
C12 H43B 3.1669 no .
C12 H43C 3.2195 no .
C12 H43F 3.1169 no .
C13 H20 2.5301 no .
C13 H22 3.5473 no .
C13 H26 3.1969 no .
C14 H12 2.6892 no .
C14 H16 2.6481 no .
C14 H20 2.7185 no .
C14 H22 2.7042 no .
C14 H26 2.6478 no .
C15 H12 3.5926 no .
C15 H17 3.2664 no .
C15 H19 3.2697 no .
C15 H22 2.6188 no .
C16 H14 2.6456 no .
C16 H18 3.2570 no .
C16 H20 3.2319 no .
C16 H22 3.1091 no .
C17 H19 3.2158 no .
C18 H16 3.2491 no .
C18 H20 3.2447 no .
C19 H17 3.2151 no .
C20 H14 3.2080 no .
C20 H16 3.2317 no .
C20 H18 3.2541 no .
C20 H22 3.1112 no .
C21 H12 2.5446 no .
C21 H16 3.0421 no .
C21 H23 3.2664 no .
C21 H25 3.2741 no .
C22 H12 2.8175 no .
C22 H14 3.2548 no .
C22 H16 3.4304 no .
C22 H24 3.2577 no .
C22 H26 3.2404 no .
C23 H25 3.2486 no .
C24 H22 3.2527 no .
C24 H26 3.2476 no .
C25 H23 3.2486 no .
C26 H12 3.1645 no .
C26 H14 2.5864 no .
C26 H22 3.2430 no .
C26 H24 3.2512 no .
C27 H10 2.6974 no .
C27 H29 2.7246 no .
C27 H33 2.6452 no .
C27 H35 2.6386 no .
C27 H39 2.7172 no .
C28 H10 3.3220 no .
C28 H30 3.2712 no .
C28 H32 3.2697 no .
C28 H39 2.6721 no .
C29 H10 3.2631 no .
C29 H27 3.2265 no .
C29 H31 3.2571 no .
C29 H33 3.2285 no .
C29 H39 3.0736 no .
C30 H32 3.2289 no .
C31 H29 3.2483 no .
C31 H33 3.2381 no .
C32 H30 3.2294 no .
C33 H27 2.6184 no .
C33 H29 3.2300 no .
C33 H31 3.2462 no .
C33 H39 3.2712 no .
C34 H10 2.7575 no .
C34 H33 3.1109 no .
C34 H36 3.2647 no .
C34 H38 3.2746 no .
C35 H27 2.5727 no .
C35 H37 3.2583 no .
C35 H39 3.2395 no .
C35 H79A 3.1124 no .
C35 H79C 3.2477 no .
C35 H80D 3.5181 no .
C36 H38 3.2422 no .
C36 H80D 3.4632 no .
C37 H35 3.2519 no .
C37 H39 3.2569 no .
C38 H36 3.2431 no .
C39 H10 2.8337 no .
C39 H27 3.2748 no .
C39 H33 3.5848 no .
C39 H35 3.2404 no .
C39 H37 3.2606 no .
C40A H10 2.6343 no .
C40A H12 2.5741 no .
C41A H12 2.9147 no .
C41A H43A 2.7582 no .
C41A H43B 3.2953 no .
C41A H43C 2.3918 no .
C41B H10 2.8375 no .
C41B H43D 2.6854 no .
C41B H43E 2.7092 no .
C41B H43F 3.2055 no .
C43A H12 3.0178 no .
C43A H41A 3.2661 no .
C43A H41B 2.5484 no .
C43A H41C 2.7231 no .
C43B H10 3.2235 no .
C43B H12 3.4605 no .
C43B H41D 2.5118 no .
C43B H41E 3.2670 no .
C43B H41F 2.7298 no .
C44 H46 3.2579 no .
C44 H48 3.2578 no .
C44 H50 2.5778 no .
C44 H62 3.3073 no .
C44 H63 2.6526 no .
C44 H65 2.8681 no .
C45 H52 3.0488 no .
C45 H62 2.6059 no .
C46 H48 3.2379 no .
C46 H50 3.2679 no .
C46 H52 3.4672 no .
C46 H62 2.8572 no .
C46 H76 3.3235 no .
C46 H77A 2.7728 no .
C46 H77B 3.2195 no .
C46 H78A 3.0585 no .
C46 H78C 3.5460 no .
C47 H77A 2.7307 no .
C47 H77B 2.7274 no .
C47 H77C 3.3718 no .
C47 H78A 2.7196 no .
C47 H78B 3.3484 no .
C47 H78C 2.6628 no .
C48 H46 3.2385 no .
C48 H63 3.2222 no .
C48 H65 3.2332 no .
C48 H71 3.5892 no .
C48 H75 3.5817 no .
C48 H76 2.5382 no .
C48 H78C 3.2227 no .
C49 H65 2.5656 no .
C49 H71 3.5251 no .
C49 H75 3.2451 no .
C50 H46 2.7027 no .
C50 H52 2.6457 no .
C50 H56 2.7333 no .
C50 H58 2.6342 no .
C50 H62 2.7120 no .
C51 H46 2.6167 no .
C51 H53 3.2753 no .
C51 H55 3.2602 no .
C51 H58 3.2041 no .
C51 H62 3.5958 no .
C52 H46 3.1565 no .
C52 H50 2.6388 no .
C52 H54 3.2484 no .
C52 H56 3.2462 no .
C53 H55 3.2319 no .
C54 H52 3.2423 no .
C54 H56 3.2553 no .
C55 H53 3.2348 no .
C56 H46 3.0648 no .
C56 H50 3.2247 no .
C56 H52 3.2404 no .
C56 H54 3.2600 no .
C56 H58 3.5476 no .
C57 H46 3.5297 no .
C57 H56 2.5665 no .
C57 H59 3.2657 no .
C57 H61 3.2680 no .
C58 H50 2.5788 no .
C58 H56 3.0587 no .
C58 H60 3.2413 no .
C58 H62 3.2298 no .
C59 H61 3.2339 no .
C60 H58 3.2341 no .
C60 H62 3.2500 no .
C61 H59 3.2348 no .
C62 H46 3.5589 no .
C62 H50 3.2509 no .
C62 H56 2.9568 no .
C62 H58 3.2282 no .
C62 H60 3.2559 no .
C63 H48 2.6990 no .
C63 H65 2.7208 no .
C63 H69 2.6443 no .
C63 H71 2.7085 no .
C63 H75 2.6614 no .
C63 H80B 3.3389 no .
C64 H66 3.2668 no .
C64 H68 3.2788 no .
C64 H71 2.5970 no .
C65 H63 3.1933 no .
C65 H67 3.2499 no .
C65 H69 3.2319 no .
C65 H71 3.1125 no .
C66 H68 3.2377 no .
C67 H65 3.2422 no .
C67 H69 3.2467 no .
C68 H66 3.2383 no .
C69 H63 2.6839 no .
C69 H65 3.2354 no .
C69 H67 3.2509 no .
C69 H71 3.0045 no .
C69 H80B 3.3441 no .
C70 H48 2.4896 no .
C70 H69 2.9212 no .
C70 H72 3.2684 no .
C70 H74 3.2660 no .
C70 H80B 3.4413 no .
C71 H48 2.7837 no .
C71 H63 3.2743 no .
C71 H69 3.2908 no .
C71 H73 3.2552 no .
C71 H75 3.2506 no .
C72 H48 3.5206 no .
C72 H74 3.2466 no .
C73 H71 3.2500 no .
C73 H75 3.2580 no .
C74 H72 3.2474 no .
C74 H81D 3.5670 no .
C75 H48 3.0465 no .
C75 H63 2.5933 no .
C75 H71 3.2506 no .
C75 H73 3.2618 no .
C75 H80B 3.3268 no .
C75 H81B 3.3759 no .
C75 H81D 2.9657 no .
C75 H82A 3.3958 no .
C76 H46 2.7127 no .
C76 H48 2.6515 no .
C77 H46 2.8146 no .
C77 H78A 2.7446 no .
C77 H78B 2.7063 no .
C77 H78C 3.3634 no .
C78 H46 3.2530 no .
C78 H48 3.4868 no .
C78 H77A 2.7627 no .
C78 H77B 3.3621 no .
C78 H77C 2.6891 no .
C80A H63 3.5139 no .
C80A H69 3.3429 no .
C80A H82A 2.6756 no .
C80A H82B 3.1629 no .
C80B H82A 3.1235 no .
C80B H82B 3.0814 no .
C82 H75 3.3497 no .
C82 H79A 2.8876 no .
C82 H79B 3.0764 no .
C82 H79C 3.2389 no .
C82 H79D 2.8903 no .
C82 H80A 3.1945 no .
C82 H80B 2.5959 no .
C82 H80C 3.2533 no .
C82 H80D 2.8685 no .
C82 H83A 3.2778 no .
C83 H82A 3.5987 no .
C83 H82B 3.3114 no .
C83 H85A 3.1179 no .
C83 H85B 2.8855 no .
C83 H86A 2.9797 no .
C83 H86B 3.0486 no .
C84 H86A 3.0397 no .
C84 H86B 2.9404 no .
C85 H83A 3.1220 no .
C85 H83B 2.8651 no .
C86 H82B 3.5296 no .
C86 H83A 3.1057 no .
C86 H83B 2.9071 no .
C86 H84A 3.1021 no .
C86 H84B 2.8666 no .
C87 H89A 2.9713 no .
C87 H89B 2.9734 no .
C88 H90A 2.9874 no .
C88 H90B 3.0993 no .
C89 H87A 3.0094 no .
C89 H87B 2.9340 no .
C89 H90A 2.8881 no .
C89 H90B 2.9956 no .
C90 H88A 3.0107 no .
C90 H88B 3.0758 no .
C90 H89A 2.9705 no .
C90 H89B 2.9069 no .
C91 H93A 2.7938 no .
C91 H93B 2.9800 no .
C91 H94A 3.0179 no .
C91 H94B 2.8199 no .
C92 H94A 2.9629 no .
C92 H94B 2.9542 no .
C93 H91A 3.0285 no .
C93 H91B 2.7225 no .
C94 H91A 3.0527 no .
C94 H91B 2.7479 no .
C94 H92A 3.0479 no .
C94 H92B 2.8564 no .
C95 H97A 2.7548 no .
C95 H97B 3.1427 no .
C95 H98A 2.9909 no .
C95 H98B 2.9371 no .
C96 H98A 2.8635 no .
C96 H98B 3.0779 no .
C97 H95A 2.7315 no .
C97 H95B 3.1488 no .
C98 H95A 2.8031 no .
C98 H95B 3.0901 no .
C98 H96A 2.7568 no .
C98 H96B 3.1419 no .
H4 H5 2.3496 no .
H5 H6 2.3464 no .
H10 H27 3.5962 no .
H10 H29 2.6741 no .
H10 H39 2.7521 no .
H10 H40A 2.2343 no .
H10 H41E 3.2991 no .
H10 H41F 2.1861 no .
H10 H43E 2.7964 no .
H10 C40B 2.7167 no .
H12 H14 3.4976 no .
H12 H20 3.2839 no .
H12 H22 2.9969 no .
H12 H26 3.5400 no .
H12 H40A 3.5119 no .
H12 H40B 2.4027 no .
H12 H41A 3.3404 no .
H12 H41C 2.4362 no .
H12 H43B 3.1317 no .
H12 H43C 2.7925 no .
H12 H43F 3.0753 no .
H12 C40B 2.7338 no .
H14 H16 2.5263 no .
H14 H20 3.4617 no .
H14 H22 3.5336 no .
H14 H26 2.4129 no .
H16 H17 2.3308 no .
H16 H22 3.3619 no .
H17 H18 2.3231 no .
H18 H19 2.3081 no .
H19 H20 2.3355 no .
H20 H22 3.3638 no .
H22 H23 2.3371 no .
H23 H24 2.3274 no .
H24 H25 2.3355 no .
H25 H26 2.3286 no .
H27 H29 3.4954 no .
H27 H33 2.4815 no .
H27 H35 2.3972 no .
H27 H39 3.5598 no .
H27 H79A 3.4269 no .
H27 H79C 2.9197 no .
H29 H30 2.3304 no .
H29 H39 3.2445 no .
H29 H41F 3.4644 no .
H30 H31 2.3295 no .
H31 H32 2.3217 no .
H32 H33 2.3157 no .
H33 H39 3.5533 no .
H35 H36 2.3361 no .
H35 H79A 2.6880 no .
H35 H79C 2.7042 no .
H35 H80D 3.3503 no .
H35 C79A 3.4385 no .
H35 C79B 3.4081 no .
H36 H37 2.3278 no .
H36 H80D 3.2468 no .
H37 H38 2.3337 no .
H38 H39 2.3371 no .
H40A H41A 2.4369 no .
H40A H41B 2.4611 no .
H40A H41C 2.9450 no .
H40A H43A 2.0525 no .
H40A H43B 2.4112 no .
H40A H43C 2.7024 no .
H40B H41D 2.1417 no .
H40B H41E 1.9756 no .
H40B H41F 2.6161 no .
H40B H43D 2.3957 no .
H40B H43E 2.8977 no .
H40B H43F 2.3922 no .
H41A H43A 3.5494 no .
H41A H43C 3.3425 no .
H41B H43A 2.5414 no .
H41B H43B 3.5149 no .
H41B H43C 2.4650 no .
H41C H43A 3.2363 no .
H41C H43B 3.5073 no .
H41C H43C 2.3488 no .
H41D H43D 2.3957 no .
H41D H43E 2.8356 no .
H41D H43F 3.3858 no .
H41E H43D 3.5168 no .
H41F H43D 3.1185 no .
H41F H43E 2.6554 no .
H41F H43F 3.5491 no .
H46 H50 3.5391 no .
H46 H52 3.4245 no .
H46 H56 3.2929 no .
H46 H62 2.9793 no .
H46 H77A 2.2637 no .
H46 H77B 3.1268 no .
H46 H78A 2.8216 no .
H48 H63 3.4680 no .
H48 H65 3.5768 no .
H48 H71 3.0270 no .
H48 H75 3.4319 no .
H48 H76 2.3088 no .
H48 H78C 3.1835 no .
H50 H52 2.5052 no .
H50 H56 3.4892 no .
H50 H58 2.4027 no .
H50 H62 3.5293 no .
H52 H53 2.3241 no .
H53 H54 2.3389 no .
H54 H55 2.3100 no .
H55 H56 2.3346 no .
H56 H58 3.3885 no .
H56 H62 3.2295 no .
H58 H59 2.3215 no .
H59 H60 2.3197 no .
H60 H61 2.3301 no .
H61 H62 2.3353 no .
H63 H65 3.4269 no .
H63 H69 2.5731 no .
H63 H71 3.5508 no .
H63 H75 2.4178 no .
H63 H79D 3.2441 no .
H63 H80B 2.5815 no .
H63 H81D 3.2801 no .
H63 H82A 3.2765 no .
H65 H66 2.3377 no .
H65 H71 3.4285 no .
H66 H67 2.3080 no .
H67 H68 2.3396 no .
H68 H69 2.3303 no .
H69 H71 3.2495 no .
H69 H79D 3.3359 no .
H69 H80A 3.3340 no .
H69 H80B 2.5383 no .
H71 H72 2.3250 no .
H72 H73 2.3262 no .
H73 H74 2.3449 no .
H74 H75 2.3242 no .
H74 H81B 3.4827 no .
H75 H80B 3.0390 no .
H75 H81B 2.9832 no .
H75 H81D 2.5766 no .
H75 H82A 2.5269 no .
H75 C81A 3.4850 no .
H75 C81B 3.3306 no .
H76 H77A 2.8474 no .
H76 H77B 2.3224 no .
H76 H77C 2.3509 no .
H76 H78A 2.8477 no .
H76 H78B 2.3368 no .
H76 H78C 2.3364 no .
H77A H78A 2.6203 no .
H77A H78B 3.0448 no .
H77B H78B 3.5777 no .
H77C H78A 2.9912 no .
H77C H78B 2.4997 no .
H77C H78C 3.5756 no .
H79A H80A 2.2620 no .
H79A H80B 2.8418 no .
H79A H81A 2.6528 no .
H79A H82B 3.4328 no .
H79A C81A 2.6955 no .
H79B H80A 2.4982 no .
H79B H80B 2.2690 no .
H79B H82A 3.4354 no .
H79B C81A 3.1962 no .
H79C H80C 2.6278 no .
H79C H80D 2.3635 no .
H79C C81B 3.2400 no .
H79D H80C 2.3629 no .
H79D H80D 2.9222 no .
H79D H81D 2.8410 no .
H79D H82A 3.1368 no .
H79D C81B 2.7730 no .
H80A H81A 2.3511 no .
H80A H81B 2.5283 no .
H80B H81A 2.8918 no .
H80B H81B 2.3392 no .
H80B H82A 2.6006 no .
H80B H82B 3.5571 no .
H80C H81C 2.5881 no .
H80C H81D 2.2903 no .
H80D H81C 2.3038 no .
H80D H81D 2.8729 no .
H80D H82B 3.2424 no .
H81A H82A 2.9107 no .
H81A H82B 2.3576 no .
H81A C79A 2.6580 no .
H81B H82A 2.3419 no .
H81B H82B 2.6031 no .
H81B C79A 3.2119 no .
H81C H82A 2.5582 no .
H81C H82B 2.2673 no .
H81C C79B 3.2294 no .
H81D H82A 2.0584 no .
H81D H82B 2.7956 no .
H81D C79B 2.7941 no .
H82A H83A 2.9131 no .
H82A C79A 2.8875 no .
H82A C79B 2.9752 no .
H82B H83A 2.9015 no .
H82B H84B 3.4237 no .
H82B H86B 3.2003 no .
H82B C79A 3.0735 no .
H82B C79B 3.1850 no .
H83A H84A 2.5987 no .
H83A H84B 2.2054 no .
H83B H84A 2.2094 no .
H83B H84B 2.7966 no .
H83B H85B 3.1060 no .
H83B H86A 3.2724 no .
H84A H85A 2.5355 no .
H84A H85B 2.1061 no .
H84B H85A 2.1047 no .
H84B H85B 2.7111 no .
H84B H86B 3.2044 no .
H85A H86A 2.6690 no .
H85A H86B 2.1838 no .
H85B H86A 2.1837 no .
H85B H86B 2.7448 no .
H87A H88A 2.1760 no .
H87A H88B 2.6769 no .
H87A H89B 3.4693 no .
H87A H90A 2.0770 no .
H87A H90B 2.5727 no .
H87B H88A 2.7286 no .
H87B H88B 2.1727 no .
H87B H89A 3.3682 no .
H87B H90A 2.6623 no .
H87B H90B 2.0746 no .
H88A H89A 2.7480 no .
H88A H89B 2.2244 no .
H88A H90A 3.3621 no .
H88B H89A 2.2245 no .
H88B H89B 2.7465 no .
H88B H90B 3.5883 no .
H89A H90B 3.4715 no .
H89B H90A 3.2514 no .
H91A H92A 2.4780 no .
H91A H92B 2.0937 no .
H91B H92A 2.0941 no .
H91B H92B 2.7115 no .
H91B H93A 2.9821 no .
H91B H94B 3.0049 no .
H92A H93A 2.1032 no .
H92A H93B 2.5577 no .
H92A H94B 3.5108 no .
H92B H93A 2.7026 no .
H92B H93B 2.1037 no .
H92B H94A 3.2760 no .
H93A H94A 2.6655 no .
H93A H94B 2.1304 no .
H93B H94A 2.1302 no .
H93B H94B 2.6721 no .
H95A H96A 2.8327 no .
H95A H96B 2.2458 no .
H95A H97A 2.8324 no .
H95A H98B 3.1711 no .
H95B H96A 2.2479 no .
H95B H96B 2.5370 no .
H96A H97A 2.8033 no .
H96A H97B 2.2090 no .
H96A H98A 2.9997 no .
H96B H97A 2.2084 no .
H96B H97B 2.5322 no .
H97A H98A 2.7685 no .
H97A H98B 2.1841 no .
H97B H98A 2.1811 no .
H97B H98B 2.6132 no .
S1 H53 3.0435 no 3_565
S1 H83B 2.9916 no 3_565
S2 H25 2.9846 no 3_565
S2 H26 3.4078 no 3_565
S2 H85B 3.3182 no 3_565
S2 H86A 3.5058 no 3_565
O3 H32 3.4115 no .
O3 H33 2.9934 no .
O3 H55 2.6646 no 2_545
O3 H77C 3.3960 no 4_455
O4 H5 2.7152 no .
O4 H30 2.8703 no 3_566
O4 H73 2.5330 no 2_555
O5 H65 3.5996 no 3_666
O5 H66 2.7118 no 3_666
O5 H74 2.9601 no 2_555
O5 H75 3.3732 no 2_555
O5 H81B 2.7462 no 2_555
O5 H81C 2.9355 no 2_555
O5 H81D 3.4038 no 2_555
O5 H82A 3.0928 no 2_555
O5 H82B 3.0359 no 2_555
O6 H4 2.5468 no .
O6 H5 2.9494 no .
O6 H19 2.6324 no 3_566
O6 H88A 2.7179 no .
O6 H94A 3.2478 no .
N1 H84A 3.4069 no 3_565
N1 H85B 3.3221 no 3_565
N1 H87A 3.3999 no .
N1 H87B 3.4673 no .
C1 H84A 3.4798 no 3_565
C1 H87A 3.5825 no .
C2 H85B 3.3632 no 3_565
C3 H84A 3.2794 no 3_565
C3 H87A 2.9490 no .
C4 H72 3.2336 no 2_555
C4 H87A 2.8422 no .
C4 H87B 3.5835 no .
C5 H72 2.9698 no 2_555
C5 H73 3.2107 no 2_555
C5 H87A 3.2041 no .
C5 H87B 3.3830 no .
C6 H72 3.4268 no 2_555
C6 H87B 3.2313 no .
C6 H91A 3.5434 no .
C7 H85B 3.2798 no 3_565
C7 H87B 3.2877 no .
C8 H53 3.1789 no 3_565
C9 H53 3.1281 no 3_565
C10 H53 3.1623 no 3_565
C10 H54 3.3060 no 3_565
C11 H53 3.2838 no 3_565
C12 H53 3.2598 no 3_565
C13 H53 3.2179 no 3_565
C15 H38 3.2740 no 2_455
C16 H38 3.3081 no 2_455
C16 H84A 3.4988 no 3_565
C16 H97B 3.5413 no 4_464
C17 H31 3.4070 no 3_566
C17 H38 3.1695 no 2_455
C17 H48 3.4668 no 2_555
C17 H76 3.3161 no 2_555
C17 H78C 3.2855 no 2_555
C18 H31 3.2710 no 3_566
C18 H32 3.4454 no 3_566
C18 H37 3.4749 no 2_455
C18 H38 2.9824 no 2_455
C18 H76 3.4326 no 2_555
C18 H89B 3.5096 no 3_566
C19 H37 2.9788 no 2_455
C19 H38 2.9217 no 2_455
C19 H88A 3.4023 no 3_566
C19 H94A 3.5317 no 3_566
C20 H38 3.0687 no 2_455
C21 H98A 3.2730 no 4_464
C22 H38 3.2883 no 2_455
C22 H39 3.2803 no 2_455
C22 H97B 3.0234 no 4_464
C22 H98A 3.1171 no 4_464
C23 H39 3.1682 no 2_455
C23 H77B 3.3170 no 3_565
C23 H97B 3.0893 no 4_464
C23 H98A 2.9086 no 4_464
C24 H31 3.5143 no 2_455
C24 H75 3.2855 no 3_565
C24 H77B 2.9418 no 3_565
C24 H98A 2.8803 no 4_464
C25 H75 3.3747 no 3_565
C25 H77B 3.2053 no 3_565
C25 H83A 3.4897 no 3_565
C25 H98A 3.0447 no 4_464
C26 H52 3.2664 no 3_565
C26 H83A 2.9866 no 3_565
C26 H83B 3.4528 no 3_565
C26 H98A 3.2245 no 4_464
C28 H23 3.1799 no 2_445
C29 H23 3.2604 no 2_445
C29 H96A 3.3495 no 3_566
C30 H23 3.1410 no 2_445
C30 H73 3.3393 no 4_455
C30 H74 3.3491 no 4_455
C30 H96A 3.3194 no 3_566
C31 H18 2.9995 no 3_566
C31 H23 2.9148 no 2_445
C31 H24 2.9480 no 2_445
C31 H76 3.5824 no 4_455
C32 H18 2.9010 no 3_566
C32 H23 2.7861 no 2_445
C32 H24 3.3406 no 2_445
C32 H76 3.3661 no 4_455
C32 H89B 3.2577 no .
C32 H90A 3.5701 no .
C33 H23 2.9150 no 2_445
C33 H87A 3.3966 no .
C33 H90A 2.7168 no .
C35 H53 3.5392 no 3_565
C35 H54 3.2298 no 3_565
C36 H54 3.2803 no 3_565
C36 H67 3.3099 no 4_454
C36 H89A 3.1004 no 4_454
C36 H93B 3.4020 no 4_454
C37 H19 3.4708 no 2_445
C37 H78B 3.4397 no 1_455
C37 H88B 3.4983 no 4_454
C37 H89A 2.9733 no 4_454
C37 H89B 3.4414 no 4_454
C37 H93B 3.4689 no 4_454
C38 H22 2.8407 no 2_445
C38 H78B 2.9526 no 1_455
C38 H78C 3.4565 no 1_455
C39 H22 3.0334 no 2_445
C39 H23 3.2382 no 2_445
C39 H78B 3.4454 no 1_455
C40A H78A 3.5229 no 1_455
C41A H56 3.3434 no 1_455
C41B H56 3.4997 no 1_455
C41B H62 3.2129 no 1_455
C41B H78A 3.1133 no 1_455
C41B H96B 3.2801 no 3_566
C43A H55 3.5657 no 1_455
C43A H77A 2.8358 no 3_565
C43A H77B 3.4891 no 3_565
C43A H77C 3.4632 no 3_565
C43B H43D 3.1082 no 3_465
C43B H54 3.2602 no 3_565
C43B H77A 3.2443 no 1_455
C43B H77A 3.2944 no 3_565
C43B H78A 3.0989 no 1_455
C44 H25 3.0973 no 3_565
C45 H25 3.2403 no 3_565
C46 H25 3.2524 no 3_565
C46 H41D 3.4467 no 1_655
C47 H24 3.4458 no 3_565
C47 H25 3.1576 no 3_565
C48 H17 3.3469 no 2_545
C48 H24 3.1307 no 3_565
C48 H25 3.0072 no 3_565
C48 H97A 3.4583 no 3_666
C49 H25 2.9804 no 3_565
C52 H26 3.3652 no 3_565
C52 H86A 3.0155 no 3_565
C52 H86B 3.5406 no 3_565
C53 H43B 3.2550 no 3_565
C53 H43E 3.5417 no 3_565
C53 H43F 3.1628 no 3_565
C53 H86A 3.4932 no 3_565
C54 H43B 3.0776 no 3_565
C54 H43E 2.8579 no 3_565
C54 H43F 3.0278 no 3_565
C54 H89A 3.3310 no 2_555
C55 H41B 3.5511 no 1_655
C55 H43A 3.2314 no 1_655
C55 H43B 3.5400 no 3_565
C55 H43C 3.5330 no 1_655
C55 H43D 3.3748 no 1_655
C55 H43E 3.3847 no 3_565
C55 H43F 3.5000 no 3_565
C55 H77C 3.5760 no 3_665
C55 H89A 3.1011 no 2_555
C56 H41B 3.0979 no 1_655
C56 H41D 3.1848 no 1_655
C56 H43A 3.2420 no 1_655
C56 H43D 3.4452 no 1_655
C59 H80A 3.3956 no 2_555
C59 H81B 3.3262 no 2_555
C59 H81D 3.2718 no 2_555
C59 H91A 3.3398 no .
C60 H80A 3.5328 no 2_555
C60 H81B 3.2300 no 2_555
C60 H81C 3.5443 no 2_555
C60 H81D 3.5231 no 2_555
C60 H91A 3.2900 no .
C60 H92A 3.3503 no 3_666
C61 H41E 3.5700 no 1_655
C61 H91B 3.5398 no 3_666
C61 H95A 3.1673 no 3_666
C61 H95B 3.5743 no 3_666
C61 H96B 3.5541 no 3_666
C62 H41D 3.0168 no 1_655
C62 H41E 3.5862 no 1_655
C62 H95A 3.3199 no 3_666
C62 H96B 3.3555 no 3_666
C65 H95A 3.3448 no 3_666
C65 H97A 3.4884 no 3_666
C65 H98B 3.2921 no 3_666
C66 H81A 3.4445 no 4_555
C66 H81C 3.4458 no 4_555
C66 H82B 3.0208 no 4_555
C66 H92B 3.0132 no .
C66 H95A 3.3233 no 3_666
C66 H98B 3.1595 no 3_666
C67 H36 3.1174 no 4_555
C67 H81A 3.4996 no 4_555
C67 H82B 3.0684 no 4_555
C67 H85A 3.5061 no 4_555
C67 H86B 3.1924 no 4_555
C67 H92B 3.4291 no .
C67 H93B 3.5801 no .
C68 H36 3.4409 no 4_555
C68 H85A 3.1356 no 4_555
C68 H86B 3.2902 no 4_555
C68 H88B 3.5253 no .
C69 H85A 3.3368 no 4_555
C69 H87B 3.4445 no .
C70 H59 3.2606 no 2_545
C71 H17 3.3448 no 2_545
C71 H58 3.5453 no 2_545
C71 H59 3.4063 no 2_545
C71 H84B 3.4696 no 4_555
C71 H85A 3.3099 no 4_555
C72 H5 3.5616 no 2_545
C72 H17 3.3270 no 2_545
C72 H31 3.5848 no 4_554
C72 H58 3.4456 no 2_545
C72 H59 3.2898 no 2_545
C73 H5 3.3479 no 2_545
C73 H30 3.0069 no 4_554
C73 H31 3.0701 no 4_554
C73 H59 3.0153 no 2_545
C73 H91A 3.3731 no 2_545
C74 H24 3.2088 no 3_565
C74 H30 3.1036 no 4_554
C74 H31 3.1851 no 4_554
C74 H59 2.8339 no 2_545
C74 H95B 3.4353 no 2_545
C75 H24 2.9929 no 3_565
C75 H59 2.9603 no 2_545
C76 H17 3.4457 no 2_545
C76 H32 3.3971 no 4_554
C77 H32 3.2995 no 4_554
C77 H43B 3.4147 no 3_565
C77 H43C 2.6512 no 3_565
C77 H43E 3.4033 no 1_655
C77 H43F 3.3626 no 3_565
C78 H17 3.5328 no 2_545
C78 H38 3.3611 no 1_655
C78 H40A 3.5796 no 1_655
C78 H41F 3.3778 no 1_655
C78 H43E 3.1182 no 1_655
C78 H97A 3.4325 no 3_666
C80A H59 3.3969 no 2_545
C80A H90B 2.5980 no .
C80B H90A 3.4811 no .
C80B H90B 2.7276 no .
C82 H66 3.3086 no 4_454
C82 H67 3.3654 no 4_454
C83 H14 3.4994 no 3_565
C83 H26 3.1713 no 3_565
C83 H98B 3.5972 no 2_545
C84 H14 3.5316 no 3_565
C84 H16 3.2221 no 3_565
C84 H71 3.2241 no 4_454
C84 H98B 3.3884 no 2_545
C85 H50 3.5300 no 3_565
C85 H58 3.4435 no 3_565
C85 H71 3.3554 no 4_454
C86 H52 3.4168 no 3_565
C87 H33 3.1865 no .
C87 H79B 2.7401 no .
C87 H79C 3.1683 no .
C87 H79D 2.9155 no .
C88 H19 3.4540 no 3_566
C88 H37 3.0593 no 4_555
C89 H32 3.2656 no .
C89 H33 3.5646 no .
C89 H37 3.0334 no 4_555
C89 H55 2.9935 no 2_545
C89 H77C 3.4208 no 4_455
C90 H33 2.6377 no .
C90 H79A 3.0538 no .
C90 H79B 2.5578 no .
C90 H79C 2.7355 no .
C90 H79D 2.7306 no .
C90 H80A 3.1748 no .
C90 H80C 3.1280 no .
C91 H5 3.4776 no .
C91 H6 3.4775 no .
C91 H61 3.5787 no 3_666
C91 H73 3.0868 no 2_555
C91 H95B 3.5388 no .
C92 H60 3.5360 no 3_666
C92 H66 3.4205 no .
C92 H81A 3.4557 no 4_555
C93 H80D 3.5650 no 4_555
C93 H81A 3.5017 no 4_555
C94 H5 3.3864 no .
C94 H30 3.5458 no 3_566
C95 H61 3.0842 no 3_666
C95 H65 3.4406 no 3_666
C95 H66 3.1667 no 3_666
C95 H74 3.1071 no 2_555
C95 H81B 3.5386 no 2_555
C95 H91B 3.5942 no .
C96 H41F 3.4315 no 3_566
C96 H61 3.4864 no 3_666
C96 H62 3.4448 no 3_666
C96 H74 3.5632 no 2_555
C96 H78C 3.5873 no 3_666
C97 H16 3.5689 no 4_565
C97 H65 3.4763 no 3_666
C97 H78C 3.0096 no 3_666
C98 H16 3.5892 no 4_565
C98 H65 3.5613 no 3_666
C98 H66 3.2942 no 3_666
C98 H82A 3.4712 no 2_555
C98 H82B 3.3524 no 2_555
C98 H83A 3.4634 no 2_555
C98 H84B 3.4468 no 2_555
C99 H4 2.9515 no .
C99 H19 3.4104 no 3_566
C99 H88A 3.5044 no .
C101 H4 3.0491 no 3_566
C101 H5 3.3438 no 3_566
C101 H19 3.2201 no .
C101 H94A 3.5579 no 3_566
H4 O6 2.5468 no .
H4 C99 2.9515 no .
H4 C101 3.0491 no 3_566
H4 H72 3.4518 no 2_555
H4 H87A 3.1114 no .
H5 O4 2.7152 no .
H5 O6 2.9494 no .
H5 C72 3.5616 no 2_555
H5 C73 3.3479 no 2_555
H5 C91 3.4776 no .
H5 C94 3.3864 no .
H5 C101 3.3438 no 3_566
H5 H72 3.0385 no 2_555
H5 H73 2.6043 no 2_555
H5 H91A 3.2474 no .
H5 H94A 3.0596 no .
H6 C91 3.4775 no .
H6 H91A 2.8121 no .
H6 H92B 2.9822 no .
H10 H54 3.1331 no 3_565
H10 H78A 2.9846 no 1_455
H10 H78B 3.5098 no 1_455
H12 H77B 3.3360 no 3_565
H14 C83 3.4994 no 3_565
H14 C84 3.5316 no 3_565
H14 H83A 3.3980 no 3_565
H14 H83B 3.1103 no 3_565
H14 H84A 2.9013 no 3_565
H16 C84 3.2221 no 3_565
H16 C97 3.5689 no 4_464
H16 C98 3.5892 no 4_464
H16 H71 3.4315 no 2_555
H16 H72 3.4986 no 2_555
H16 H84A 2.8024 no 3_565
H16 H84B 2.7902 no 3_565
H16 H97A 3.3874 no 4_464
H16 H97B 3.2518 no 4_464
H16 H98A 3.5136 no 4_464
H16 H98B 3.1695 no 4_464
H17 C48 3.3469 no 2_555
H17 C71 3.3448 no 2_555
H17 C72 3.3270 no 2_555
H17 C76 3.4457 no 2_555
H17 C78 3.5328 no 2_555
H17 H31 2.9675 no 3_566
H17 H48 2.5251 no 2_555
H17 H71 3.3765 no 2_555
H17 H72 3.3530 no 2_555
H17 H76 2.7165 no 2_555
H17 H78C 2.9714 no 2_555
H17 H97A 3.5548 no 4_464
H18 C31 2.9995 no 3_566
H18 C32 2.9010 no 3_566
H18 H31 2.7022 no 3_566
H18 H32 2.5114 no 3_566
H18 H37 3.5489 no 2_455
H18 H38 3.4388 no 2_455
H18 H76 2.9573 no 2_555
H18 H78B 3.5019 no 2_555
H18 H88A 3.0926 no 3_566
H18 H89B 2.8153 no 3_566
H19 O6 2.6324 no 3_566
H19 C37 3.4708 no 2_455
H19 C88 3.4540 no 3_566
H19 C99 3.4104 no 3_566
H19 C101 3.2201 no .
H19 H37 2.6724 no 2_455
H19 H38 3.3503 no 2_455
H19 H88A 2.6578 no 3_566
H19 H88B 3.5559 no 3_566
H19 H94A 2.7264 no 3_566
H20 H38 3.5628 no 2_455
H20 H94A 3.3966 no 3_566
H20 H94B 3.3096 no 3_566
H22 C38 2.8407 no 2_455
H22 C39 3.0334 no 2_455
H22 H38 2.3766 no 2_455
H22 H39 2.7398 no 2_455
H22 H97B 2.9772 no 4_464
H23 C28 3.1799 no 2_455
H23 C29 3.2604 no 2_455
H23 C30 3.1410 no 2_455
H23 C31 2.9148 no 2_455
H23 C32 2.7861 no 2_455
H23 C33 2.9150 no 2_455
H23 C39 3.2382 no 2_455
H23 H31 3.3982 no 2_455
H23 H32 3.2054 no 2_455
H23 H33 3.3887 no 2_455
H23 H39 2.5093 no 2_455
H23 H96A 3.3824 no 4_464
H23 H97B 3.0739 no 4_464
H23 H98A 3.3543 no 4_464
H24 C31 2.9480 no 2_455
H24 C32 3.3406 no 2_455
H24 C47 3.4458 no 3_565
H24 C48 3.1307 no 3_565
H24 C74 3.2088 no 3_565
H24 C75 2.9929 no 3_565
H24 H31 2.7056 no 2_455
H24 H32 3.3845 no 2_455
H24 H48 2.9496 no 3_565
H24 H74 3.2202 no 3_565
H24 H75 2.8501 no 3_565
H24 H76 3.1244 no 3_565
H24 H77B 3.0735 no 3_565
H24 H98A 3.3226 no 4_464
H25 S2 2.9846 no 3_565
H25 C44 3.0973 no 3_565
H25 C45 3.2403 no 3_565
H25 C46 3.2524 no 3_565
H25 C47 3.1576 no 3_565
H25 C48 3.0072 no 3_565
H25 C49 2.9804 no 3_565
H25 H48 3.4839 no 3_565
H25 H52 3.3259 no 3_565
H25 H63 3.5972 no 3_565
H25 H75 3.0225 no 3_565
H25 H77B 3.4910 no 3_565
H25 H83A 3.5733 no 3_565
H25 H98A 3.5612 no 4_464
H26 S2 3.4078 no 3_565
H26 C52 3.3652 no 3_565
H26 C83 3.1713 no 3_565
H26 H52 2.5829 no 3_565
H26 H53 3.4125 no 3_565
H26 H83A 2.6890 no 3_565
H26 H83B 2.7608 no 3_565
H27 H87A 3.2185 no .
H27 H90A 3.0222 no .
H29 H94B 3.2102 no 3_566
H29 H96A 3.1513 no 3_566
H30 O4 2.8703 no 3_566
H30 C73 3.0069 no 4_455
H30 C74 3.1036 no 4_455
H30 C94 3.5458 no 3_566
H30 H73 2.5528 no 4_455
H30 H74 2.7366 no 4_455
H30 H94B 3.3256 no 3_566
H30 H96A 3.1004 no 3_566
H31 C17 3.4070 no 3_566
H31 C18 3.2710 no 3_566
H31 C24 3.5143 no 2_445
H31 C72 3.5848 no 4_455
H31 C73 3.0701 no 4_455
H31 C74 3.1851 no 4_455
H31 H17 2.9675 no 3_566
H31 H18 2.7022 no 3_566
H31 H23 3.3982 no 2_445
H31 H24 2.7056 no 2_445
H31 H48 3.3458 no 4_455
H31 H73 3.1783 no 4_455
H31 H74 3.3615 no 4_455
H31 H76 3.0894 no 4_455
H32 O3 3.4115 no .
H32 C18 3.4454 no 3_566
H32 C76 3.3971 no 4_455
H32 C77 3.2995 no 4_455
H32 C89 3.2656 no .
H32 H18 2.5114 no 3_566
H32 H23 3.2054 no 2_445
H32 H24 3.3845 no 2_445
H32 H76 2.6367 no 4_455
H32 H77B 3.1191 no 4_455
H32 H77C 2.9486 no 4_455
H32 H88A 3.4929 no .
H32 H89B 2.5021 no .
H32 H90A 3.5052 no .
H33 O3 2.9934 no .
H33 C87 3.1865 no .
H33 C89 3.5646 no .
H33 C90 2.6377 no .
H33 H23 3.3887 no 2_445
H33 H87A 2.8907 no .
H33 H89B 3.4083 no .
H33 H90A 1.8050 no .
H33 H90B 3.4045 no .
H35 H53 3.1591 no 3_565
H35 H54 3.4620 no 3_565
H36 C67 3.1174 no 4_454
H36 C68 3.4409 no 4_454
H36 H54 3.5518 no 3_565
H36 H67 2.4030 no 4_454
H36 H68 3.0567 no 4_454
H36 H88B 3.2587 no 4_454
H36 H89A 2.8886 no 4_454
H36 H93B 2.9307 no 4_454
H37 C18 3.4749 no 2_445
H37 C19 2.9788 no 2_445
H37 C88 3.0593 no 4_454
H37 C89 3.0334 no 4_454
H37 H18 3.5489 no 2_445
H37 H19 2.6724 no 2_445
H37 H88A 3.0287 no 4_454
H37 H88B 2.7542 no 4_454
H37 H89A 2.6810 no 4_454
H37 H89B 2.9563 no 4_454
H37 H93B 3.0421 no 4_454
H37 H94A 3.2996 no 4_454
H38 C15 3.2740 no 2_445
H38 C16 3.3081 no 2_445
H38 C17 3.1695 no 2_445
H38 C18 2.9824 no 2_445
H38 C19 2.9217 no 2_445
H38 C20 3.0687 no 2_445
H38 C22 3.2883 no 2_445
H38 C78 3.3611 no 1_455
H38 H18 3.4388 no 2_445
H38 H19 3.3503 no 2_445
H38 H20 3.5628 no 2_445
H38 H22 2.3766 no 2_445
H38 H78B 2.8212 no 1_455
H38 H78C 3.0047 no 1_455
H38 H97B 3.3689 no 3_566
H39 C22 3.2803 no 2_445
H39 C23 3.1682 no 2_445
H39 H22 2.7398 no 2_445
H39 H23 2.5093 no 2_445
H39 H78C 3.5414 no 1_455
H39 H96A 3.4608 no 3_566
H39 H97B 2.9423 no 3_566
H40A C78 3.5796 no 1_455
H40A H78A 2.6136 no 1_455
H40B H56 3.5839 no 1_455
H41A H93A 3.0991 no 3_566
H41A H94B 2.9174 no 3_566
H41B C55 3.5511 no 1_455
H41B C56 3.0979 no 1_455
H41B H55 3.2564 no 1_455
H41B H56 2.3678 no 1_455
H41D C46 3.4467 no 1_455
H41D C56 3.1848 no 1_455
H41D C62 3.0168 no 1_455
H41D H46 2.8357 no 1_455
H41D H56 2.6557 no 1_455
H41D H62 2.5962 no 1_455
H41D H78A 3.0621 no 1_455
H41D H96B 3.3841 no 3_566
H41E C61 3.5700 no 1_455
H41E C62 3.5862 no 1_455
H41E H61 3.2833 no 1_455
H41E H62 3.3188 no 1_455
H41E H94B 3.2782 no 3_566
H41E H96B 3.3621 no 3_566
H41F C78 3.3778 no 1_455
H41F C96 3.4315 no 3_566
H41F H62 3.2375 no 1_455
H41F H78A 2.4707 no 1_455
H41F H78C 3.5458 no 1_455
H41F H96A 3.4154 no 3_566
H41F H96B 2.6145 no 3_566
H43A C55 3.2314 no 1_455
H43A C56 3.2420 no 1_455
H43A H43A 3.3673 no 3_465
H43A H43B 3.1157 no 3_465
H43A H46 3.0354 no 1_455
H43A H55 3.1796 no 1_455
H43A H56 3.2060 no 1_455
H43A H77A 3.1098 no 1_455
H43A H77A 3.2231 no 3_565
H43A H78A 3.3689 no 1_455
H43B C53 3.2550 no 3_565
H43B C54 3.0776 no 3_565
H43B C55 3.5400 no 3_565
H43B C77 3.4147 no 3_565
H43B H43A 3.1157 no 3_465
H43B H53 3.4645 no 3_565
H43B H54 3.1760 no 3_565
H43B H77A 2.6488 no 3_565
H43B H77B 3.4639 no 3_565
H43C C55 3.5330 no 1_455
H43C C77 2.6512 no 3_565
H43C H55 3.0352 no 1_455
H43C H77A 2.2606 no 3_565
H43C H77B 2.6775 no 3_565
H43C H77C 2.5808 no 3_565
H43D C43B 3.1082 no 3_465
H43D C55 3.3748 no 1_455
H43D C56 3.4452 no 1_455
H43D H43D 2.6958 no 3_465
H43D H43E 3.2844 no 3_465
H43D H43F 2.8541 no 3_465
H43D H46 3.0189 no 1_455
H43D H55 3.3643 no 1_455
H43D H56 3.4895 no 1_455
H43D H77A 2.8329 no 1_455
H43D H77A 3.1620 no 3_565
H43D H78A 3.2827 no 1_455
H43E C53 3.5417 no 3_565
H43E C54 2.8579 no 3_565
H43E C55 3.3847 no 3_565
H43E C77 3.4033 no 1_455
H43E C78 3.1182 no 1_455
H43E H43D 3.2844 no 3_465
H43E H46 3.5206 no 1_455
H43E H54 2.5307 no 3_565
H43E H55 3.4520 no 3_565
H43E H77A 2.7632 no 1_455
H43E H77C 3.3840 no 1_455
H43E H78A 2.3570 no 1_455
H43E H78B 3.1414 no 1_455
H43F C53 3.1628 no 3_565
H43F C54 3.0278 no 3_565
H43F C55 3.5000 no 3_565
H43F C77 3.3626 no 3_565
H43F H43D 2.8541 no 3_465
H43F H46 3.5701 no 3_565
H43F H53 3.3754 no 3_565
H43F H54 3.1567 no 3_565
H43F H77A 2.5974 no 3_565
H43F H77B 3.3933 no 3_565
H46 H41D 2.8357 no 1_655
H46 H43A 3.0354 no 1_655
H46 H43D 3.0189 no 1_655
H46 H43E 3.5206 no 1_655
H46 H43F 3.5701 no 3_565
H48 C17 3.4668 no 2_545
H48 H17 2.5251 no 2_545
H48 H24 2.9496 no 3_565
H48 H25 3.4839 no 3_565
H48 H31 3.3458 no 4_554
H48 H97A 3.4742 no 3_666
H50 C85 3.5300 no 3_565
H50 H85A 3.5292 no 3_565
H50 H85B 2.8325 no 3_565
H50 H86A 3.4662 no 3_565
H52 C26 3.2664 no 3_565
H52 C86 3.4168 no 3_565
H52 H25 3.3259 no 3_565
H52 H26 2.5829 no 3_565
H52 H86A 2.5817 no 3_565
H52 H86B 3.5233 no 3_565
H53 S1 3.0435 no 3_565
H53 C8 3.1789 no 3_565
H53 C9 3.1281 no 3_565
H53 C10 3.1623 no 3_565
H53 C11 3.2838 no 3_565
H53 C12 3.2598 no 3_565
H53 C13 3.2179 no 3_565
H53 C35 3.5392 no 3_565
H53 H26 3.4125 no 3_565
H53 H35 3.1591 no 3_565
H53 H43B 3.4645 no 3_565
H53 H43F 3.3754 no 3_565
H53 H86A 3.4518 no 3_565
H54 C10 3.3060 no 3_565
H54 C35 3.2298 no 3_565
H54 C36 3.2803 no 3_565
H54 C43B 3.2602 no 3_565
H54 H10 3.1331 no 3_565
H54 H35 3.4620 no 3_565
H54 H36 3.5518 no 3_565
H54 H43B 3.1760 no 3_565
H54 H43E 2.5307 no 3_565
H54 H43F 3.1567 no 3_565
H54 H78A 3.5981 no 3_665
H54 H78B 3.1669 no 3_665
H54 H89A 3.0697 no 2_555
H55 O3 2.6646 no 2_555
H55 C43A 3.5657 no 1_655
H55 C89 2.9935 no 2_555
H55 H41B 3.2564 no 1_655
H55 H43A 3.1796 no 1_655
H55 H43C 3.0352 no 1_655
H55 H43D 3.3643 no 1_655
H55 H43E 3.4520 no 3_565
H55 H77A 3.5962 no 3_665
H55 H77C 2.7733 no 3_665
H55 H89A 2.6254 no 2_555
H55 H89B 3.2150 no 2_555
H56 C41A 3.3434 no 1_655
H56 C41B 3.4997 no 1_655
H56 H40B 3.5839 no 1_655
H56 H41B 2.3678 no 1_655
H56 H41D 2.6557 no 1_655
H56 H43A 3.2060 no 1_655
H56 H43D 3.4895 no 1_655
H58 C71 3.5453 no 2_555
H58 C72 3.4456 no 2_555
H58 C85 3.4435 no 3_565
H58 H69 3.3474 no 2_555
H58 H72 3.5258 no 2_555
H58 H85A 2.8454 no 3_565
H58 H85B 3.1224 no 3_565
H59 C70 3.2606 no 2_555
H59 C71 3.4063 no 2_555
H59 C72 3.2898 no 2_555
H59 C73 3.0153 no 2_555
H59 C74 2.8339 no 2_555
H59 C75 2.9603 no 2_555
H59 C80A 3.3969 no 2_555
H59 H69 3.3724 no 2_555
H59 H73 3.4833 no 2_555
H59 H74 3.2163 no 2_555
H59 H75 3.3987 no 2_555
H59 H80A 3.2435 no 2_555
H59 H80B 3.0435 no 2_555
H59 H80C 3.5546 no 2_555
H59 H81B 2.8235 no 2_555
H59 H81C 3.5404 no 2_555
H59 H81D 2.6546 no 2_555
H59 H91A 3.5063 no .
H59 C81A 3.5031 no 2_555
H59 C81B 3.4674 no 2_555
H60 C92 3.5360 no 3_666
H60 H80A 3.5033 no 2_555
H60 H80C 3.5871 no 2_555
H60 H81A 3.2502 no 2_555
H60 H81B 2.6391 no 2_555
H60 H81C 2.8621 no 2_555
H60 H81D 3.1659 no 2_555
H60 H91A 3.4051 no .
H60 H91B 3.5231 no .
H60 H91B 3.4675 no 3_666
H60 H92A 2.5894 no 3_666
H60 H95B 3.5171 no .
H60 C81A 3.2826 no 2_555
H60 C81B 3.3996 no 2_555
H61 C91 3.5787 no 3_666
H61 C95 3.0842 no 3_666
H61 C96 3.4864 no 3_666
H61 H41E 3.2833 no 1_655
H61 H91B 2.7082 no 3_666
H61 H92A 3.2598 no 3_666
H61 H93A 3.5955 no 3_666
H61 H95A 2.7245 no 3_666
H61 H95B 2.7768 no 3_666
H61 H96B 3.0300 no 3_666
H62 C41B 3.2129 no 1_655
H62 C96 3.4448 no 3_666
H62 H41D 2.5962 no 1_655
H62 H41E 3.3188 no 1_655
H62 H41F 3.2375 no 1_655
H62 H95A 2.9993 no 3_666
H62 H96B 2.6128 no 3_666
H63 H25 3.5972 no 3_565
H65 O5 3.5996 no 3_666
H65 C95 3.4406 no 3_666
H65 C97 3.4763 no 3_666
H65 C98 3.5613 no 3_666
H65 H95A 2.7214 no 3_666
H65 H97A 2.8080 no 3_666
H65 H98B 3.1436 no 3_666
H66 O5 2.7118 no 3_666
H66 C82 3.3086 no 4_555
H66 C92 3.4205 no .
H66 C95 3.1667 no 3_666
H66 C98 3.2942 no 3_666
H66 H81A 2.7710 no 4_555
H66 H81B 3.2303 no 4_555
H66 H81C 2.6246 no 4_555
H66 H82B 2.6139 no 4_555
H66 H92A 3.1714 no .
H66 H92B 2.8020 no .
H66 H95A 2.6820 no 3_666
H66 H98B 2.9025 no 3_666
H66 C81A 3.2014 no 4_555
H66 C81B 3.3695 no 4_555
H67 C36 3.3099 no 4_555
H67 C82 3.3654 no 4_555
H67 H36 2.4030 no 4_555
H67 H80D 3.2612 no 4_555
H67 H81A 2.8870 no 4_555
H67 H81C 3.3391 no 4_555
H67 H82B 2.7002 no 4_555
H67 H86B 2.9460 no 4_555
H67 H92B 3.5285 no .
H67 H93B 3.2238 no .
H67 C81A 3.5431 no 4_555
H68 H36 3.0567 no 4_555
H68 H85A 3.2843 no 4_555
H68 H86B 3.1407 no 4_555
H68 H88B 3.3615 no .
H68 H89A 2.9553 no .
H69 H58 3.3474 no 2_545
H69 H59 3.3724 no 2_545
H69 H85A 3.5910 no 4_555
H69 H87B 3.3413 no .
H69 H90B 3.2639 no .
H71 C84 3.2241 no 4_555
H71 C85 3.3554 no 4_555
H71 H16 3.4315 no 2_545
H71 H17 3.3765 no 2_545
H71 H84A 3.3207 no 4_555
H71 H84B 2.6041 no 4_555
H71 H85A 2.6966 no 4_555
H72 C4 3.2336 no 2_545
H72 C5 2.9698 no 2_545
H72 C6 3.4268 no 2_545
H72 H4 3.4518 no 2_545
H72 H5 3.0385 no 2_545
H72 H16 3.4986 no 2_545
H72 H17 3.3530 no 2_545
H72 H58 3.5258 no 2_545
H72 H84A 3.0796 no 4_555
H72 H84B 3.5344 no 4_555
H72 H85A 3.4731 no 4_555
H72 H85B 3.5519 no 4_555
H73 O4 2.5330 no 2_545
H73 C5 3.2107 no 2_545
H73 C30 3.3393 no 4_554
H73 C91 3.0868 no 2_545
H73 H5 2.6043 no 2_545
H73 H30 2.5528 no 4_554
H73 H31 3.1783 no 4_554
H73 H59 3.4833 no 2_545
H73 H91A 2.7929 no 2_545
H73 H91B 3.4095 no 2_545
H74 O5 2.9601 no 2_545
H74 C30 3.3491 no 4_554
H74 C95 3.1071 no 2_545
H74 C96 3.5632 no 2_545
H74 H24 3.2202 no 3_565
H74 H30 2.7366 no 4_554
H74 H31 3.3615 no 4_554
H74 H59 3.2163 no 2_545
H74 H91B 3.5481 no 2_545
H74 H95B 2.5710 no 2_545
H74 H96A 3.0669 no 2_545
H74 H98A 3.5962 no 2_545
H75 O5 3.3732 no 2_545
H75 C24 3.2855 no 3_565
H75 C25 3.3747 no 3_565
H75 H24 2.8501 no 3_565
H75 H25 3.0225 no 3_565
H75 H59 3.3987 no 2_545
H75 H98A 3.4197 no 2_545
H76 C17 3.3161 no 2_545
H76 C18 3.4326 no 2_545
H76 C31 3.5824 no 4_554
H76 C32 3.3661 no 4_554
H76 H17 2.7165 no 2_545
H76 H18 2.9573 no 2_545
H76 H24 3.1244 no 3_565
H76 H31 3.0894 no 4_554
H76 H32 2.6367 no 4_554
H76 H89B 3.4977 no 4_554
H77A C43A 2.8358 no 3_565
H77A C43B 3.2443 no 1_655
H77A C43B 3.2944 no 3_565
H77A H43A 3.1098 no 1_655
H77A H43A 3.2231 no 3_565
H77A H43B 2.6488 no 3_565
H77A H43C 2.2606 no 3_565
H77A H43D 2.8329 no 1_655
H77A H43D 3.1620 no 3_565
H77A H43E 2.7632 no 1_655
H77A H43F 2.5974 no 3_565
H77A H55 3.5962 no 3_665
H77B C23 3.3170 no 3_565
H77B C24 2.9418 no 3_565
H77B C25 3.2053 no 3_565
H77B C43A 3.4891 no 3_565
H77B H12 3.3360 no 3_565
H77B H24 3.0735 no 3_565
H77B H25 3.4910 no 3_565
H77B H32 3.1191 no 4_554
H77B H43B 3.4639 no 3_565
H77B H43C 2.6775 no 3_565
H77B H43F 3.3933 no 3_565
H77C O3 3.3960 no 4_554
H77C C43A 3.4632 no 3_565
H77C C55 3.5760 no 3_665
H77C C89 3.4208 no 4_554
H77C H32 2.9486 no 4_554
H77C H43C 2.5808 no 3_565
H77C H43E 3.3840 no 1_655
H77C H55 2.7733 no 3_665
H77C H89B 2.8151 no 4_554
H78A C40A 3.5229 no 1_655
H78A C41B 3.1133 no 1_655
H78A C43B 3.0989 no 1_655
H78A H10 2.9846 no 1_655
H78A H40A 2.6136 no 1_655
H78A H41D 3.0621 no 1_655
H78A H41F 2.4707 no 1_655
H78A H43A 3.3689 no 1_655
H78A H43D 3.2827 no 1_655
H78A H43E 2.3570 no 1_655
H78A H54 3.5981 no 3_665
H78A H96B 3.3321 no 3_666
H78A C40B 3.4627 no 1_655
H78B C37 3.4397 no 1_655
H78B C38 2.9526 no 1_655
H78B C39 3.4454 no 1_655
H78B H10 3.5098 no 1_655
H78B H18 3.5019 no 2_545
H78B H38 2.8212 no 1_655
H78B H43E 3.1414 no 1_655
H78B H54 3.1669 no 3_665
H78B H89B 3.0560 no 4_554
H78C C17 3.2855 no 2_545
H78C C38 3.4565 no 1_655
H78C C96 3.5873 no 3_666
H78C C97 3.0096 no 3_666
H78C H17 2.9714 no 2_545
H78C H38 3.0047 no 1_655
H78C H39 3.5414 no 1_655
H78C H41F 3.5458 no 1_655
H78C H96B 3.2175 no 3_666
H78C H97A 2.5426 no 3_666
H78C H97B 2.7272 no 3_666
H79A C90 3.0538 no .
H79A H90A 2.7113 no .
H79A H90B 2.5565 no .
H79B C87 2.7401 no .
H79B C90 2.5578 no .
H79B H87A 2.7603 no .
H79B H87B 2.4371 no .
H79B H90A 2.6504 no .
H79B H90B 2.0318 no .
H79C C87 3.1683 no .
H79C C90 2.7355 no .
H79C H87A 2.9643 no .
H79C H87B 3.1874 no .
H79C H90A 2.4038 no .
H79C H90B 2.4092 no .
H79D C87 2.9155 no .
H79D C90 2.7306 no .
H79D H87A 3.0842 no .
H79D H87B 2.4601 no .
H79D H90A 2.9793 no .
H79D H90B 2.0517 no .
H80A C59 3.3956 no 2_545
H80A C60 3.5328 no 2_545
H80A C90 3.1748 no .
H80A H59 3.2435 no 2_545
H80A H60 3.5033 no 2_545
H80A H90A 3.4010 no .
H80A H90B 2.2382 no .
H80B H59 3.0435 no 2_545
H80B H90B 2.7843 no .
H80C C90 3.1280 no .
H80C H59 3.5546 no 2_545
H80C H60 3.5871 no 2_545
H80C H90A 3.2426 no .
H80C H90B 2.2503 no .
H80D C93 3.5650 no 4_454
H80D H67 3.2612 no 4_454
H80D H90B 3.2793 no .
H80D H93A 2.9612 no 4_454
H80D H93B 3.3618 no 4_454
H81A C66 3.4445 no 4_454
H81A C67 3.4996 no 4_454
H81A C92 3.4557 no 4_454
H81A C93 3.5017 no 4_454
H81A H60 3.2502 no 2_545
H81A H66 2.7710 no 4_454
H81A H67 2.8870 no 4_454
H81A H92A 2.8539 no 4_454
H81A H92B 3.5753 no 4_454
H81A H93A 3.1153 no 4_454
H81A H93B 3.4141 no 4_454
H81B O5 2.7462 no 2_545
H81B C59 3.3262 no 2_545
H81B C60 3.2300 no 2_545
H81B C95 3.5386 no 2_545
H81B H59 2.8235 no 2_545
H81B H60 2.6391 no 2_545
H81B H66 3.2303 no 4_454
H81B H92A 3.3888 no 4_454
H81B H95B 3.4191 no 2_545
H81C O5 2.9355 no 2_545
H81C C60 3.5443 no 2_545
H81C C66 3.4458 no 4_454
H81C H59 3.5404 no 2_545
H81C H60 2.8621 no 2_545
H81C H66 2.6246 no 4_454
H81C H67 3.3391 no 4_454
H81C H92A 2.8856 no 4_454
H81D O5 3.4038 no 2_545
H81D C59 3.2718 no 2_545
H81D C60 3.5231 no 2_545
H81D H59 2.6546 no 2_545
H81D H60 3.1659 no 2_545
H82A O5 3.0928 no 2_545
H82A C98 3.4712 no 2_545
H82A H98A 3.2695 no 2_545
H82A H98B 3.4352 no 2_545
H82B O5 3.0359 no 2_545
H82B C66 3.0208 no 4_454
H82B C67 3.0684 no 4_454
H82B C98 3.3524 no 2_545
H82B H66 2.6139 no 4_454
H82B H67 2.7002 no 4_454
H82B H98A 3.5453 no 2_545
H82B H98B 2.9368 no 2_545
H83A C25 3.4897 no 3_565
H83A C26 2.9866 no 3_565
H83A C98 3.4634 no 2_545
H83A H14 3.3980 no 3_565
H83A H25 3.5733 no 3_565
H83A H26 2.6890 no 3_565
H83A H98A 3.0786 no 2_545
H83A H98B 2.9556 no 2_545
H83B S1 2.9916 no 3_565
H83B C26 3.4528 no 3_565
H83B H14 3.1103 no 3_565
H83B H26 2.7608 no 3_565
H83B H86A 3.1897 no 3_565
H84A N1 3.4069 no 3_565
H84A C1 3.4798 no 3_565
H84A C3 3.2794 no 3_565
H84A C16 3.4988 no 3_565
H84A H14 2.9013 no 3_565
H84A H16 2.8024 no 3_565
H84A H71 3.3207 no 4_454
H84A H72 3.0796 no 4_454
H84B C71 3.4696 no 4_454
H84B C98 3.4468 no 2_545
H84B H16 2.7902 no 3_565
H84B H71 2.6041 no 4_454
H84B H72 3.5344 no 4_454
H84B H98A 3.5969 no 2_545
H84B H98B 2.5259 no 2_545
H85A C67 3.5061 no 4_454
H85A C68 3.1356 no 4_454
H85A C69 3.3368 no 4_454
H85A C71 3.3099 no 4_454
H85A H50 3.5292 no 3_565
H85A H58 2.8454 no 3_565
H85A H68 3.2843 no 4_454
H85A H69 3.5910 no 4_454
H85A H71 2.6966 no 4_454
H85A H72 3.4731 no 4_454
H85B S2 3.3182 no 3_565
H85B N1 3.3221 no 3_565
H85B C2 3.3632 no 3_565
H85B C7 3.2798 no 3_565
H85B H50 2.8325 no 3_565
H85B H58 3.1224 no 3_565
H85B H72 3.5519 no 4_454
H86A S2 3.5058 no 3_565
H86A C52 3.0155 no 3_565
H86A C53 3.4932 no 3_565
H86A H50 3.4662 no 3_565
H86A H52 2.5817 no 3_565
H86A H53 3.4518 no 3_565
H86A H83B 3.1897 no 3_565
H86B C52 3.5406 no 3_565
H86B C67 3.1924 no 4_454
H86B C68 3.2902 no 4_454
H86B H52 3.5233 no 3_565
H86B H67 2.9460 no 4_454
H86B H68 3.1407 no 4_454
H87A N1 3.3999 no .
H87A C1 3.5825 no .
H87A C3 2.9490 no .
H87A C4 2.8422 no .
H87A C5 3.2041 no .
H87A C33 3.3966 no .
H87A H4 3.1114 no .
H87A H27 3.2185 no .
H87A H33 2.8907 no .
H87A H79B 2.7603 no .
H87A H79C 2.9643 no .
H87A H79D 3.0842 no .
H87A C79B 3.4851 no .
H87B N1 3.4673 no .
H87B C4 3.5835 no .
H87B C5 3.3830 no .
H87B C6 3.2313 no .
H87B C7 3.2877 no .
H87B C69 3.4445 no .
H87B H69 3.3413 no .
H87B H79B 2.4371 no .
H87B H79C 3.1874 no .
H87B H79D 2.4601 no .
H87B C79A 3.3722 no .
H87B C79B 3.2428 no .
H88A O6 2.7179 no .
H88A C19 3.4023 no 3_566
H88A C99 3.5044 no .
H88A H18 3.0926 no 3_566
H88A H19 2.6578 no 3_566
H88A H32 3.4929 no .
H88A H37 3.0287 no 4_555
H88A H94A 3.3751 no .
H88B C37 3.4983 no 4_555
H88B C68 3.5253 no .
H88B H19 3.5559 no 3_566
H88B H36 3.2587 no 4_555
H88B H37 2.7542 no 4_555
H88B H68 3.3615 no .
H88B H93B 2.9899 no .
H88B H94A 3.2191 no .
H89A C36 3.1004 no 4_555
H89A C37 2.9733 no 4_555
H89A C54 3.3310 no 2_545
H89A C55 3.1011 no 2_545
H89A H36 2.8886 no 4_555
H89A H37 2.6810 no 4_555
H89A H54 3.0697 no 2_545
H89A H55 2.6254 no 2_545
H89A H68 2.9553 no .
H89B C18 3.5096 no 3_566
H89B C32 3.2577 no .
H89B C37 3.4414 no 4_555
H89B H18 2.8153 no 3_566
H89B H32 2.5021 no .
H89B H33 3.4083 no .
H89B H37 2.9563 no 4_555
H89B H55 3.2150 no 2_545
H89B H76 3.4977 no 4_455
H89B H77C 2.8151 no 4_455
H89B H78B 3.0560 no 4_455
H90A C32 3.5701 no .
H90A C33 2.7168 no .
H90A C80B 3.4811 no .
H90A H27 3.0222 no .
H90A H32 3.5052 no .
H90A H33 1.8050 no .
H90A H79A 2.7113 no .
H90A H79B 2.6504 no .
H90A H79C 2.4038 no .
H90A H79D 2.9793 no .
H90A H80A 3.4010 no .
H90A H80C 3.2426 no .
H90A C79A 3.0834 no .
H90A C79B 2.9997 no .
H90B C80A 2.5980 no .
H90B C80B 2.7276 no .
H90B H33 3.4045 no .
H90B H69 3.2639 no .
H90B H79A 2.5565 no .
H90B H79B 2.0318 no .
H90B H79C 2.4092 no .
H90B H79D 2.0517 no .
H90B H80A 2.2382 no .
H90B H80B 2.7843 no .
H90B H80C 2.2503 no .
H90B H80D 3.2793 no .
H90B C79A 2.4736 no .
H90B C79B 2.4276 no .
H91A C6 3.5434 no .
H91A C59 3.3398 no .
H91A C60 3.2900 no .
H91A C73 3.3731 no 2_555
H91A H5 3.2474 no .
H91A H6 2.8121 no .
H91A H59 3.5063 no .
H91A H60 3.4051 no .
H91A H73 2.7929 no 2_555
H91B C61 3.5398 no 3_666
H91B C95 3.5942 no .
H91B H60 3.5231 no .
H91B H60 3.4675 no 3_666
H91B H61 2.7082 no 3_666
H91B H73 3.4095 no 2_555
H91B H74 3.5481 no 2_555
H91B H95B 2.6581 no .
H92A C60 3.3503 no 3_666
H92A H60 2.5894 no 3_666
H92A H61 3.2598 no 3_666
H92A H66 3.1714 no .
H92A H81A 2.8539 no 4_555
H92A H81B 3.3888 no 4_555
H92A H81C 2.8856 no 4_555
H92A C81A 3.5621 no 4_555
H92B C66 3.0132 no .
H92B C67 3.4291 no .
H92B H6 2.9822 no .
H92B H66 2.8020 no .
H92B H67 3.5285 no .
H92B H81A 3.5753 no 4_555
H93A H41A 3.0991 no 3_566
H93A H61 3.5955 no 3_666
H93A H80D 2.9612 no 4_555
H93A H81A 3.1153 no 4_555
H93B C36 3.4020 no 4_555
H93B C37 3.4689 no 4_555
H93B C67 3.5801 no .
H93B H36 2.9307 no 4_555
H93B H37 3.0421 no 4_555
H93B H67 3.2238 no .
H93B H80D 3.3618 no 4_555
H93B H81A 3.4141 no 4_555
H93B H88B 2.9899 no .
H94A O6 3.2478 no .
H94A C19 3.5317 no 3_566
H94A C101 3.5579 no 3_566
H94A H5 3.0596 no .
H94A H19 2.7264 no 3_566
H94A H20 3.3966 no 3_566
H94A H37 3.2996 no 4_555
H94A H88A 3.3751 no .
H94A H88B 3.2191 no .
H94B H20 3.3096 no 3_566
H94B H29 3.2102 no 3_566
H94B H30 3.3256 no 3_566
H94B H41A 2.9174 no 3_566
H94B H41E 3.2782 no 3_566
H95A C61 3.1673 no 3_666
H95A C62 3.3199 no 3_666
H95A C65 3.3448 no 3_666
H95A C66 3.3233 no 3_666
H95A H61 2.7245 no 3_666
H95A H62 2.9993 no 3_666
H95A H65 2.7214 no 3_666
H95A H66 2.6820 no 3_666
H95B C61 3.5743 no 3_666
H95B C74 3.4353 no 2_555
H95B C91 3.5388 no .
H95B H60 3.5171 no .
H95B H61 2.7768 no 3_666
H95B H74 2.5710 no 2_555
H95B H81B 3.4191 no 2_555
H95B H91B 2.6581 no .
H96A C29 3.3495 no 3_566
H96A C30 3.3194 no 3_566
H96A H23 3.3824 no 4_565
H96A H29 3.1513 no 3_566
H96A H30 3.1004 no 3_566
H96A H39 3.4608 no 3_566
H96A H41F 3.4154 no 3_566
H96A H74 3.0669 no 2_555
H96B C41B 3.2801 no 3_566
H96B C61 3.5541 no 3_666
H96B C62 3.3555 no 3_666
H96B H41D 3.3841 no 3_566
H96B H41E 3.3621 no 3_566
H96B H41F 2.6145 no 3_566
H96B H61 3.0300 no 3_666
H96B H62 2.6128 no 3_666
H96B H78A 3.3321 no 3_666
H96B H78C 3.2175 no 3_666
H97A C48 3.4583 no 3_666
H97A C65 3.4884 no 3_666
H97A C78 3.4325 no 3_666
H97A H16 3.3874 no 4_565
H97A H17 3.5548 no 4_565
H97A H48 3.4742 no 3_666
H97A H65 2.8080 no 3_666
H97A H78C 2.5426 no 3_666
H97B C16 3.5413 no 4_565
H97B C22 3.0234 no 4_565
H97B C23 3.0893 no 4_565
H97B H16 3.2518 no 4_565
H97B H22 2.9772 no 4_565
H97B H23 3.0739 no 4_565
H97B H38 3.3689 no 3_566
H97B H39 2.9423 no 3_566
H97B H78C 2.7272 no 3_666
H98A C21 3.2730 no 4_565
H98A C22 3.1171 no 4_565
H98A C23 2.9086 no 4_565
H98A C24 2.8803 no 4_565
H98A C25 3.0447 no 4_565
H98A C26 3.2245 no 4_565
H98A H16 3.5136 no 4_565
H98A H23 3.3543 no 4_565
H98A H24 3.3226 no 4_565
H98A H25 3.5612 no 4_565
H98A H74 3.5962 no 2_555
H98A H75 3.4197 no 2_555
H98A H82A 3.2695 no 2_555
H98A H82B 3.5453 no 2_555
H98A H83A 3.0786 no 2_555
H98A H84B 3.5969 no 2_555
H98B C65 3.2921 no 3_666
H98B C66 3.1595 no 3_666
H98B C83 3.5972 no 2_555
H98B C84 3.3884 no 2_555
H98B H16 3.1695 no 4_565
H98B H65 3.1436 no 3_666
H98B H66 2.9025 no 3_666
H98B H82A 3.4352 no 2_555
H98B H82B 2.9368 no 2_555
H98B H83A 2.9556 no 2_555
H98B H84B 2.5259 no 2_555
C40B H78A 3.4627 no 1_455
C79A H87B 3.3722 no .
C79A H90A 3.0834 no .
C79A H90B 2.4736 no .
C81A H59 3.5031 no 2_545
C81A H60 3.2826 no 2_545
C81A H66 3.2014 no 4_454
C81A H67 3.5431 no 4_454
C81A H92A 3.5621 no 4_454
C79B H87A 3.4851 no .
C79B H87B 3.2428 no .
C79B H90A 2.9997 no .
C79B H90B 2.4276 no .
C81B H59 3.4674 no 2_545
C81B H60 3.3996 no 2_545
C81B H66 3.3695 no 4_454
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
S1 Fe1 S2 C2 72.87(6) no . . .
S2 Fe1 S1 C1 -69.24(7) no . . .
S1 Fe1 O1 C82 139.09(11) no . . .
S1 Fe1 O1 C79A -73.09(15) no . . .
S1 Fe1 O1 C79B -72.30(13) no . . .
O1 Fe1 S1 C1 93.23(6) no . . .
S1 Fe1 O2 C83 153.16(14) no . . .
S1 Fe1 O2 C86 -17.31(15) no . . .
O2 Fe1 S1 C1 -175.68(7) no . . .
S1 Fe1 N1 C3 10.29(12) no . . .
S1 Fe1 N1 C7 -170.27(13) no . . .
N1 Fe1 S1 C1 -12.52(6) no . . .
S2 Fe1 O1 C82 -49.40(13) no . . .
S2 Fe1 O1 C79A 98.42(15) no . . .
S2 Fe1 O1 C79B 99.21(13) no . . .
O1 Fe1 S2 C2 -89.91(6) no . . .
S2 Fe1 O2 C83 0.77(15) no . . .
S2 Fe1 O2 C86 -169.70(14) no . . .
O2 Fe1 S2 C2 178.15(6) no . . .
S2 Fe1 N1 C3 166.38(14) no . . .
S2 Fe1 N1 C7 -14.18(12) no . . .
N1 Fe1 S2 C2 16.17(6) no . . .
O1 Fe1 O2 C83 -101.03(16) no . . .
O1 Fe1 O2 C86 88.49(16) no . . .
O2 Fe1 O1 C82 47.22(13) no . . .
O2 Fe1 O1 C79A -164.96(16) no . . .
O2 Fe1 O1 C79B -164.17(14) no . . .
O1 Fe1 N1 C3 -93.82(14) no . . .
O1 Fe1 N1 C7 85.62(15) no . . .
N1 Fe1 O1 C82 -134.59(12) no . . .
N1 Fe1 O1 C79A 13.23(18) no . . .
N1 Fe1 O1 C79B 14.02(16) no . . .
Fe1 S1 C1 N2 -164.54(17) no . . .
Fe1 S1 C1 C3 16.48(16) no . . .
Fe1 S2 C2 N3 162.46(18) no . . .
Fe1 S2 C2 C7 -20.51(16) no . . .
Fe1 O1 C82 C81A 167.52(13) no . . .
Fe1 O1 C82 C81B 159.93(14) no . . .
Fe1 O1 C79A C80A -137.5(8) no . . .
Fe1 O1 C79B C80B 179.3(5) no . . .
C82 O1 C79A C80A 14.4(14) no . . .
C79A O1 C82 C81A 14.5(10) no . . .
C79A O1 C82 C81B 6.9(10) no . . .
C82 O1 C79B C80B -29.3(12) no . . .
C79B O1 C82 C81A 17.4(9) no . . .
C79B O1 C82 C81B 9.8(9) no . . .
Fe1 O2 C83 C84 172.48(13) no . . .
Fe1 O2 C86 C85 177.24(16) no . . .
C83 O2 C86 C85 5.4(4) no . . .
C86 O2 C83 C84 -15.8(4) no . . .
C89 O3 C90 C87 8.9(11) no . . .
C90 O3 C89 C88 -5.5(11) no . . .
C91 O4 C94 C93 -15.1(9) no . . .
C94 O4 C91 C92 24.7(8) no . . .
C95 O5 C98 C97 -4.2(5) no . . .
C98 O5 C95 C96 22.8(5) no . . .
C99 O6 C101 C99 49.0(6) no . 3_566 3_566
C99 O6 C101 C99 0.00(14) no . 3_566 .
C101 O6 C99 C101 -45.7(5) no 3_566 . .
C101 O6 C99 C101 0.0(2) no 3_566 . 3_566
Fe1 N1 C3 C1 -2.6(3) no . . .
Fe1 N1 C3 C4 178.82(13) no . . .
Fe1 N1 C7 C2 4.8(3) no . . .
Fe1 N1 C7 C6 -177.63(13) no . . .
C3 N1 C7 C2 -175.75(18) no . . .
C3 N1 C7 C6 1.8(4) no . . .
C7 N1 C3 C1 177.98(18) no . . .
C7 N1 C3 C4 -0.6(4) no . . .
C1 N2 C8 C9 97.6(3) no . . .
C1 N2 C8 C13 -88.1(3) no . . .
C8 N2 C1 S1 -0.2(4) no . . .
C8 N2 C1 C3 178.81(18) no . . .
C2 N3 C44 C45 87.2(3) no . . .
C2 N3 C44 C49 -97.6(3) no . . .
C44 N3 C2 S2 -0.1(4) no . . .
C44 N3 C2 C7 -177.24(19) no . . .
S1 C1 C3 N1 -11.1(3) no . . .
S1 C1 C3 C4 167.56(15) no . . .
N2 C1 C3 N1 169.86(19) no . . .
N2 C1 C3 C4 -11.5(4) no . . .
S2 C2 C7 N1 12.8(3) no . . .
S2 C2 C7 C6 -164.77(15) no . . .
N3 C2 C7 N1 -169.9(2) no . . .
N3 C2 C7 C6 12.6(4) no . . .
N1 C3 C4 C5 -0.9(4) no . . .
C1 C3 C4 C5 -179.4(2) no . . .
C3 C4 C5 C6 1.2(4) no . . .
C4 C5 C6 C7 -0.1(4) no . . .
C5 C6 C7 N1 -1.4(4) no . . .
C5 C6 C7 C2 176.0(3) no . . .
N2 C8 C9 C10 171.3(2) no . . .
N2 C8 C9 C27 -4.7(4) no . . .
N2 C8 C13 C12 -170.9(2) no . . .
N2 C8 C13 C14 6.7(4) no . . .
C9 C8 C13 C12 3.4(4) no . . .
C9 C8 C13 C14 -179.0(2) no . . .
C13 C8 C9 C10 -2.9(4) no . . .
C13 C8 C9 C27 -179.0(2) no . . .
C8 C9 C10 C11 -0.6(5) no . . .
C8 C9 C27 C28 95.0(3) no . . .
C8 C9 C27 C34 -135.8(3) no . . .
C10 C9 C27 C28 -80.9(3) no . . .
C10 C9 C27 C34 48.3(4) no . . .
C27 C9 C10 C11 175.3(3) no . . .
C9 C10 C11 C12 3.7(5) no . . .
C9 C10 C11 C40A -178.2(3) no . . .
C9 C10 C11 C40B -173.6(3) no . . .
C10 C11 C12 C13 -3.2(5) no . . .
C10 C11 C40A C41A 121.1(10) no . . .
C10 C11 C40A C43A -112.9(14) no . . .
C10 C11 C40B C41B 46.4(11) no . . .
C10 C11 C40B C43B -84.8(8) no . . .
C12 C11 C40A C41A -60.9(12) no . . .
C12 C11 C40A C43A 65.2(16) no . . .
C40A C11 C12 C13 178.6(8) no . . .
C12 C11 C40B C41B -130.7(8) no . . .
C12 C11 C40B C43B 98.0(7) no . . .
C40B C11 C12 C13 174.0(7) no . . .
C11 C12 C13 C8 -0.2(5) no . . .
C11 C12 C13 C14 -177.8(3) no . . .
C8 C13 C14 C15 -75.5(3) no . . .
C8 C13 C14 C21 156.1(2) no . . .
C12 C13 C14 C15 102.0(3) no . . .
C12 C13 C14 C21 -26.4(4) no . . .
C13 C14 C15 C16 163.9(2) no . . .
C13 C14 C15 C20 -15.7(4) no . . .
C13 C14 C21 C22 98.3(3) no . . .
C13 C14 C21 C26 -78.4(3) no . . .
C15 C14 C21 C22 -29.9(4) no . . .
C15 C14 C21 C26 153.5(3) no . . .
C21 C14 C15 C16 -68.2(3) no . . .
C21 C14 C15 C20 112.2(3) no . . .
C14 C15 C16 C17 -180.0(3) no . . .
C14 C15 C20 C19 179.8(2) no . . .
C16 C15 C20 C19 0.2(4) no . . .
C20 C15 C16 C17 -0.4(5) no . . .
C15 C16 C17 C18 0.3(6) no . . .
C16 C17 C18 C19 0.0(6) no . . .
C17 C18 C19 C20 -0.2(6) no . . .
C18 C19 C20 C15 0.1(5) no . . .
C14 C21 C22 C23 -177.7(3) no . . .
C14 C21 C26 C25 177.0(3) no . . .
C22 C21 C26 C25 0.1(4) no . . .
C26 C21 C22 C23 -1.0(5) no . . .
C21 C22 C23 C24 1.3(6) no . . .
C22 C23 C24 C25 -0.8(6) no . . .
C23 C24 C25 C26 0.0(5) no . . .
C24 C25 C26 C21 0.3(5) no . . .
C9 C27 C28 C29 19.9(4) no . . .
C9 C27 C28 C33 -159.9(2) no . . .
C9 C27 C34 C35 79.3(3) no . . .
C9 C27 C34 C39 -96.8(3) no . . .
C28 C27 C34 C35 -151.8(3) no . . .
C28 C27 C34 C39 32.1(4) no . . .
C34 C27 C28 C29 -107.8(3) no . . .
C34 C27 C28 C33 72.4(3) no . . .
C27 C28 C29 C30 -179.4(3) no . . .
C27 C28 C33 C32 179.2(3) no . . .
C29 C28 C33 C32 -0.6(4) no . . .
C33 C28 C29 C30 0.4(4) no . . .
C28 C29 C30 C31 0.2(5) no . . .
C29 C30 C31 C32 -0.6(5) no . . .
C30 C31 C32 C33 0.4(5) no . . .
C31 C32 C33 C28 0.3(5) no . . .
C27 C34 C35 C36 -179.2(3) no . . .
C27 C34 C39 C38 178.5(3) no . . .
C35 C34 C39 C38 2.3(5) no . . .
C39 C34 C35 C36 -3.0(5) no . . .
C34 C35 C36 C37 0.8(6) no . . .
C35 C36 C37 C38 2.1(6) no . . .
C36 C37 C38 C39 -2.8(6) no . . .
C37 C38 C39 C34 0.5(5) no . . .
N3 C44 C45 C46 175.13(17) no . . .
N3 C44 C45 C50 -4.2(3) no . . .
N3 C44 C49 C48 -174.64(17) no . . .
N3 C44 C49 C63 7.4(3) no . . .
C45 C44 C49 C48 0.5(3) no . . .
C45 C44 C49 C63 -177.42(18) no . . .
C49 C44 C45 C46 0.0(3) no . . .
C49 C44 C45 C50 -179.33(18) no . . .
C44 C45 C46 C47 -0.2(4) no . . .
C44 C45 C50 C51 -149.8(2) no . . .
C44 C45 C50 C57 81.8(3) no . . .
C46 C45 C50 C51 30.9(3) no . . .
C46 C45 C50 C57 -97.5(3) no . . .
C50 C45 C46 C47 179.12(19) no . . .
C45 C46 C47 C48 -0.2(4) no . . .
C45 C46 C47 C76 178.6(2) no . . .
C46 C47 C48 C49 0.8(4) no . . .
C46 C47 C76 C77 -46.2(4) no . . .
C46 C47 C76 C78 80.4(3) no . . .
C48 C47 C76 C77 132.6(3) no . . .
C48 C47 C76 C78 -100.8(3) no . . .
C76 C47 C48 C49 -178.1(2) no . . .
C47 C48 C49 C44 -0.9(4) no . . .
C47 C48 C49 C63 177.0(2) no . . .
C44 C49 C63 C64 -73.0(3) no . . .
C44 C49 C63 C70 159.99(18) no . . .
C48 C49 C63 C64 109.1(3) no . . .
C48 C49 C63 C70 -17.9(3) no . . .
C45 C50 C51 C52 69.7(3) no . . .
C45 C50 C51 C56 -110.6(3) no . . .
C45 C50 C57 C58 -153.7(3) no . . .
C45 C50 C57 C62 28.6(4) no . . .
C51 C50 C57 C58 78.2(4) no . . .
C51 C50 C57 C62 -99.5(3) no . . .
C57 C50 C51 C52 -162.2(3) no . . .
C57 C50 C51 C56 17.5(4) no . . .
C50 C51 C52 C53 179.4(3) no . . .
C50 C51 C56 C55 -179.8(3) no . . .
C52 C51 C56 C55 -0.1(5) no . . .
C56 C51 C52 C53 -0.3(5) no . . .
C51 C52 C53 C54 0.4(6) no . . .
C52 C53 C54 C55 -0.2(6) no . . .
C53 C54 C55 C56 -0.2(7) no . . .
C54 C55 C56 C51 0.4(6) no . . .
C50 C57 C58 C59 -176.6(3) no . . .
C50 C57 C62 C61 176.8(3) no . . .
C58 C57 C62 C61 -0.9(6) no . . .
C62 C57 C58 C59 1.2(6) no . . .
C57 C58 C59 C60 -1.5(7) no . . .
C58 C59 C60 C61 1.5(8) no . . .
C59 C60 C61 C62 -1.2(8) no . . .
C60 C61 C62 C57 0.9(7) no . . .
C49 C63 C64 C65 -10.7(4) no . . .
C49 C63 C64 C69 171.4(3) no . . .
C49 C63 C70 C71 95.8(3) no . . .
C49 C63 C70 C75 -80.2(3) no . . .
C64 C63 C70 C71 -32.9(4) no . . .
C64 C63 C70 C75 151.1(3) no . . .
C70 C63 C64 C65 116.3(3) no . . .
C70 C63 C64 C69 -61.6(4) no . . .
C63 C64 C65 C66 -176.8(3) no . . .
C63 C64 C69 C68 177.5(3) no . . .
C65 C64 C69 C68 -0.5(6) no . . .
C69 C64 C65 C66 1.1(5) no . . .
C64 C65 C66 C67 -0.5(6) no . . .
C65 C66 C67 C68 -0.7(7) no . . .
C66 C67 C68 C69 1.3(8) no . . .
C67 C68 C69 C64 -0.6(7) no . . .
C63 C70 C71 C72 -176.3(3) no . . .
C63 C70 C75 C74 176.0(3) no . . .
C71 C70 C75 C74 -0.1(5) no . . .
C75 C70 C71 C72 -0.2(5) no . . .
C70 C71 C72 C73 0.4(6) no . . .
C71 C72 C73 C74 -0.3(6) no . . .
C72 C73 C74 C75 -0.0(6) no . . .
C73 C74 C75 C70 0.2(6) no . . .
C79A C80A C81A C82 44.1(17) no . . .
C81A C80A C79A O1 -38.6(18) no . . .
C79B C80B C81B C82 -32.0(14) no . . .
C81B C80B C79B O1 35.1(14) no . . .
O1 C82 C81A C80A -36.3(13) no . . .
O1 C82 C81B C80B 15.1(11) no . . .
O2 C83 C84 C85 21.0(5) no . . .
C83 C84 C85 C86 -17.9(7) no . . .
C84 C85 C86 O2 7.9(6) no . . .
C88 C87 C90 O3 -8.9(9) no . . .
C90 C87 C88 C89 5.4(9) no . . .
C87 C88 C89 O3 -0.2(8) no . . .
O4 C91 C92 C93 -24.0(11) no . . .
C91 C92 C93 C94 14.8(16) no . . .
C92 C93 C94 O4 0.7(16) no . . .
O5 C95 C96 C97 -32.8(5) no . . .
C95 C96 C97 C98 29.6(7) no . . .
C96 C97 C98 O5 -16.4(8) no . . .
O6 C99 C101 O6 64.5(7) no . . 3_566
O6 C99 C101 C99 28.9(4) no . . 3_566
O6 C99 C101 O6 0.0(3) no . 3_566 .
O6 C99 C101 C99 -143.3(4) no . 3_566 3_566
C101 C99 C101 O6 143.3(3) no . 3_566 .
C101 C99 C101 C99 0.0(3) no . 3_566 3_566
C101 C99 C101 O6 35.5(6) no 3_566 . 3_566
C101 C99 C101 C99 -0.0(2) no 3_566 . 3_566
