#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032969.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_7032969
loop_
_publ_author_name
'Suzuki, Tatsuya'
'Matsumoto, Jun'
'Kajita, Yuji'
'Inomata, Tomohiko'
'Ozawa, Tomohiro'
'Masuda, Hideki'
_publ_section_title
;
 Nitrosyl and carbene iron complexes bearing a κ(3)-SNS thioamide pincer
 type ligand.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1017
_journal_page_last               1022
_journal_paper_doi               10.1039/c4dt03128h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C121 H127 Fe N5 S2'
_chemical_formula_sum            'C121 H127 Fe N5 S2'
_chemical_formula_weight         1771.33
_chemical_name_systematic        '[Fe(NHC)(LDPM)]'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 111.4358(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   18.161(2)
_cell_length_b                   15.2047(16)
_cell_length_c                   20.041(3)
_cell_measurement_reflns_used    12105
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     5151.2(11)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40001
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     584
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0760P)²+1.7977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                9817
_reflns_number_total             11790
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4dt03128h2.cif
_cod_data_source_block           Fe_car_0712
_cod_depositor_comments
'Adding full bibliography for 7032967--7032970.cif.'
_cod_original_cell_volume        5150.9(10)
_cod_database_code               7032969
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,-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 0.2500 0.26201(2) 0.2500 0.02277(10) Uani 1.0 2 d .
S1 S 0.21710(3) 0.27007(3) 0.34626(2) 0.03036(12) Uani 1.0 4 d .
N1 N 0.2500 0.39122(13) 0.2500 0.0230(4) Uani 1.0 2 d .
N2 N 0.22549(9) 0.42494(9) 0.41672(8) 0.0268(3) Uani 1.0 4 d .
N4 N 0.19005(9) 0.07877(9) 0.24860(8) 0.0275(3) Uani 1.0 4 d .
C1 C 0.23020(10) 0.38363(11) 0.36274(9) 0.0248(4) Uani 1.0 4 d .
C3 C 0.24378(10) 0.43643(11) 0.30585(9) 0.0245(4) Uani 1.0 4 d .
C4 C 0.24446(12) 0.52760(12) 0.30770(10) 0.0316(4) Uani 1.0 4 d .
C5 C 0.2500 0.57380(17) 0.2500 0.0370(7) Uani 1.0 2 d .
C6 C 0.19699(10) 0.38141(11) 0.46540(9) 0.0263(4) Uani 1.0 4 d .
C7 C 0.24741(11) 0.34111(12) 0.52808(10) 0.0294(4) Uani 1.0 4 d .
C8 C 0.21455(11) 0.30599(13) 0.57577(10) 0.0328(4) Uani 1.0 4 d .
C9 C 0.13408(12) 0.31059(14) 0.56265(10) 0.0340(4) Uani 1.0 4 d .
C10 C 0.08554(11) 0.35072(13) 0.49985(10) 0.0316(4) Uani 1.0 4 d .
C11 C 0.11495(11) 0.38609(12) 0.45038(9) 0.0285(4) Uani 1.0 4 d .
C12 C 0.06144(11) 0.43197(12) 0.38187(10) 0.0305(4) Uani 1.0 4 d .
C13 C 0.07911(11) 0.53003(13) 0.38283(11) 0.0349(5) Uani 1.0 4 d .
C14 C 0.07035(13) 0.57343(15) 0.31937(13) 0.0471(6) Uani 1.0 4 d .
C15 C 0.08704(15) 0.66270(17) 0.31978(17) 0.0603(8) Uani 1.0 4 d .
C16 C 0.11186(15) 0.70879(17) 0.38345(19) 0.0650(8) Uani 1.0 4 d .
C17 C 0.11971(14) 0.66694(16) 0.44643(17) 0.0576(7) Uani 1.0 4 d .
C18 C 0.10338(13) 0.57782(14) 0.44627(13) 0.0431(5) Uani 1.0 4 d .
C19 C -0.02580(11) 0.41300(13) 0.36529(10) 0.0327(4) Uani 1.0 4 d .
C20 C -0.07691(13) 0.47425(16) 0.37549(12) 0.0452(5) Uani 1.0 4 d .
C21 C -0.15521(14) 0.4526(2) 0.36219(15) 0.0583(7) Uani 1.0 4 d .
C22 C -0.18383(14) 0.37095(19) 0.33814(13) 0.0552(7) Uani 1.0 4 d .
C23 C -0.13380(15) 0.30949(18) 0.32700(14) 0.0559(7) Uani 1.0 4 d .
C24 C -0.05535(13) 0.33029(14) 0.34023(12) 0.0437(5) Uani 1.0 4 d .
C25 C 0.33626(11) 0.33746(12) 0.54472(10) 0.0297(4) Uani 1.0 4 d .
C26 C 0.37257(11) 0.25307(12) 0.58495(10) 0.0316(4) Uani 1.0 4 d .
C27 C 0.34876(13) 0.17265(13) 0.55007(12) 0.0400(5) Uani 1.0 4 d .
C28 C 0.37829(15) 0.09391(14) 0.58463(13) 0.0476(6) Uani 1.0 4 d .
C29 C 0.43203(15) 0.09345(15) 0.65406(14) 0.0490(6) Uani 1.0 4 d .
C30 C 0.45636(14) 0.17252(15) 0.68916(12) 0.0460(6) Uani 1.0 4 d .
C31 C 0.42687(13) 0.25178(14) 0.65466(11) 0.0384(5) Uani 1.0 4 d .
C32 C 0.37926(11) 0.42013(12) 0.58229(10) 0.0331(4) Uani 1.0 4 d .
C33 C 0.35813(13) 0.46448(15) 0.63311(12) 0.0456(6) Uani 1.0 4 d .
C34 C 0.40011(15) 0.53818(16) 0.66875(14) 0.0544(7) Uani 1.0 4 d .
C35 C 0.46391(17) 0.56769(16) 0.65371(14) 0.0582(7) Uani 1.0 4 d .
C36 C 0.48621(18) 0.52402(18) 0.60389(15) 0.0634(8) Uani 1.0 4 d .
C37 C 0.44363(15) 0.45098(15) 0.56827(13) 0.0482(6) Uani 1.0 4 d .
C38 C 0.09690(13) 0.27069(16) 0.61226(12) 0.0434(5) Uani 1.0 4 d .
C39 C 0.1496(2) 0.2722(3) 0.68946(15) 0.0958(14) Uani 1.0 4 d .
C40 C 0.0656(3) 0.17916(19) 0.58725(19) 0.0777(10) Uani 1.0 4 d .
C41 C 0.2500 0.13448(15) 0.2500 0.0247(5) Uani 1.0 2 d .
C42 C 0.21223(12) -0.00868(12) 0.24863(12) 0.0368(5) Uani 1.0 4 d .
C43 C 0.11192(11) 0.10479(11) 0.24452(10) 0.0286(4) Uani 1.0 4 d .
C44 C 0.05970(11) 0.13994(12) 0.18036(10) 0.0315(4) Uani 1.0 4 d .
C45 C -0.01657(12) 0.16108(14) 0.17667(11) 0.0387(5) Uani 1.0 4 d .
C46 C -0.03935(13) 0.14611(15) 0.23445(12) 0.0424(5) Uani 1.0 4 d .
C47 C 0.01333(12) 0.11152(14) 0.29710(11) 0.0390(5) Uani 1.0 4 d .
C48 C 0.09090(11) 0.09083(12) 0.30456(10) 0.0322(4) Uani 1.0 4 d .
C49 C 0.14728(13) 0.05441(14) 0.37522(11) 0.0393(5) Uani 1.0 4 d .
C50 C 0.14258(15) 0.10414(16) 0.44000(12) 0.0482(6) Uani 1.0 4 d .
C51 C 0.13063(17) -0.04346(16) 0.38209(15) 0.0562(7) Uani 1.0 4 d .
C52 C 0.07972(11) 0.15069(13) 0.11383(10) 0.0334(4) Uani 1.0 4 d .
C53 C 0.05724(14) 0.24132(15) 0.08002(13) 0.0469(6) Uani 1.0 4 d .
C54 C 0.03867(16) 0.07780(16) 0.06054(12) 0.0515(6) Uani 1.0 4 d .
C55 C 0.1828(12) 0.9220(7) 0.6058(7) 0.399(12) Uani 1.0 4 d .
C56 C 0.2284(7) 0.9777(8) 0.6751(10) 0.409(14) Uani 1.0 4 d .
C57 C 0.2500 0.9457(6) 0.7500 0.361(16) Uani 1.0 2 d .
C58 C 0.3682(3) 0.6635(3) 0.4452(3) 0.1136(18) Uani 1.0 4 d .
C59 C 0.3910(3) 0.7113(4) 0.4017(3) 0.1104(16) Uani 1.0 4 d .
C60 C 0.3765(3) 0.7964(4) 0.3955(3) 0.1038(13) Uani 1.0 4 d .
C61 C 0.3383(3) 0.8374(3) 0.4335(3) 0.0986(13) Uani 1.0 4 d .
C62 C 0.3132(2) 0.7901(5) 0.4804(3) 0.1151(16) Uani 1.0 4 d .
C63 C 0.3283(3) 0.6970(5) 0.4856(3) 0.129(3) Uani 1.0 4 d .
H4 H 0.2412 0.5580 0.3479 0.0379 Uiso 1.0 4 calc R
H5 H 0.2500 0.6363 0.2500 0.0444 Uiso 1.0 2 calc R
H8 H 0.2484 0.2782 0.6184 0.0394 Uiso 1.0 4 calc R
H10 H 0.0304 0.3542 0.4902 0.0380 Uiso 1.0 4 calc R
H12 H 0.0745 0.4061 0.3417 0.0365 Uiso 1.0 4 calc R
H14 H 0.0528 0.5419 0.2754 0.0565 Uiso 1.0 4 calc R
H15 H 0.0814 0.6919 0.2763 0.0724 Uiso 1.0 4 calc R
H16 H 0.1236 0.7697 0.3837 0.0779 Uiso 1.0 4 calc R
H17 H 0.1363 0.6990 0.4901 0.0691 Uiso 1.0 4 calc R
H18 H 0.1088 0.5492 0.4900 0.0517 Uiso 1.0 4 calc R
H20 H -0.0583 0.5317 0.3917 0.0542 Uiso 1.0 4 calc R
H21 H -0.1894 0.4952 0.3700 0.0699 Uiso 1.0 4 calc R
H22 H -0.2375 0.3567 0.3292 0.0663 Uiso 1.0 4 calc R
H23 H -0.1532 0.2525 0.3101 0.0671 Uiso 1.0 4 calc R
H24 H -0.0215 0.2875 0.3320 0.0525 Uiso 1.0 4 calc R
H25 H 0.3432 0.3346 0.4975 0.0356 Uiso 1.0 4 calc R
H27 H 0.3119 0.1718 0.5021 0.0480 Uiso 1.0 4 calc R
H28 H 0.3612 0.0398 0.5601 0.0571 Uiso 1.0 4 calc R
H29 H 0.4521 0.0395 0.6775 0.0588 Uiso 1.0 4 calc R
H30 H 0.4934 0.1729 0.7371 0.0552 Uiso 1.0 4 calc R
H31 H 0.4443 0.3057 0.6794 0.0461 Uiso 1.0 4 calc R
H33 H 0.3142 0.4443 0.6439 0.0548 Uiso 1.0 4 calc R
H34 H 0.3846 0.5678 0.7033 0.0653 Uiso 1.0 4 calc R
H35 H 0.4925 0.6180 0.6776 0.0698 Uiso 1.0 4 calc R
H36 H 0.5307 0.5438 0.5938 0.0760 Uiso 1.0 4 calc R
H37 H 0.4592 0.4218 0.5336 0.0579 Uiso 1.0 4 calc R
H38 H 0.0499 0.3079 0.6079 0.0521 Uiso 1.0 4 calc R
H39A H 0.1639 0.3332 0.7046 0.1149 Uiso 1.0 4 calc R
H39B H 0.1976 0.2383 0.6960 0.1149 Uiso 1.0 4 calc R
H39C H 0.1218 0.2463 0.7184 0.1149 Uiso 1.0 4 calc R
H40A H 0.0357 0.1577 0.6159 0.0932 Uiso 1.0 4 calc R
H40B H 0.1101 0.1394 0.5931 0.0932 Uiso 1.0 4 calc R
H40C H 0.0310 0.1813 0.5366 0.0932 Uiso 1.0 4 calc R
H42 H 0.1805 -0.0589 0.2470 0.0442 Uiso 1.0 4 calc R
H45 H -0.0532 0.1860 0.1340 0.0465 Uiso 1.0 4 calc R
H46 H -0.0917 0.1598 0.2308 0.0509 Uiso 1.0 4 calc R
H47 H -0.0034 0.1015 0.3362 0.0468 Uiso 1.0 4 calc R
H49 H 0.2024 0.0601 0.3759 0.0472 Uiso 1.0 4 calc R
H50A H 0.1872 0.0871 0.4832 0.0579 Uiso 1.0 4 calc R
H50B H 0.0929 0.0896 0.4461 0.0579 Uiso 1.0 4 calc R
H50C H 0.1446 0.1676 0.4322 0.0579 Uiso 1.0 4 calc R
H51A H 0.0757 -0.0508 0.3786 0.0674 Uiso 1.0 4 calc R
H51B H 0.1665 -0.0656 0.4285 0.0674 Uiso 1.0 4 calc R
H51C H 0.1390 -0.0765 0.3435 0.0674 Uiso 1.0 4 calc R
H52 H 0.1382 0.1433 0.1279 0.0400 Uiso 1.0 4 calc R
H53A H 0.0835 0.2867 0.1155 0.0563 Uiso 1.0 4 calc R
H53B H -0.0002 0.2490 0.0639 0.0563 Uiso 1.0 4 calc R
H53C H 0.0740 0.2466 0.0389 0.0563 Uiso 1.0 4 calc R
H54A H -0.0187 0.0823 0.0476 0.0618 Uiso 1.0 4 calc R
H54B H 0.0569 0.0203 0.0825 0.0618 Uiso 1.0 4 calc R
H54C H 0.0515 0.0841 0.0174 0.0618 Uiso 1.0 4 calc R
H55A H 0.1272 0.9161 0.6004 0.4790 Uiso 1.0 4 calc R
H55B H 0.2068 0.8635 0.6103 0.4790 Uiso 1.0 4 calc R
H55C H 0.1862 0.9518 0.5636 0.4790 Uiso 1.0 4 calc R
H56A H 0.2785 0.9966 0.6705 0.4908 Uiso 1.0 4 calc R
H56B H 0.1967 1.0317 0.6715 0.4908 Uiso 1.0 4 calc R
H57A H 0.2052 0.9059 0.7453 0.4331 Uiso 1.0 4 calc R
H57B H 0.2948 0.9059 0.7547 0.4331 Uiso 1.0 4 calc R
H58 H 0.3799 0.6024 0.4487 0.1363 Uiso 1.0 4 calc R
H59 H 0.4182 0.6843 0.3746 0.1325 Uiso 1.0 4 calc R
H60 H 0.3933 0.8299 0.3636 0.1245 Uiso 1.0 4 calc R
H61 H 0.3286 0.8989 0.4279 0.1183 Uiso 1.0 4 calc R
H62 H 0.2871 0.8181 0.5079 0.1381 Uiso 1.0 4 calc R
H63 H 0.3114 0.6605 0.5158 0.1547 Uiso 1.0 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
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 S1 173.68(3) yes . 2_555
S1 Fe1 N1 86.838(15) yes . .
S1 Fe1 C41 93.162(15) yes . .
S1 Fe1 N1 86.838(15) yes 2_555 .
S1 Fe1 C41 93.162(15) yes 2_555 .
N1 Fe1 C41 180.000 yes . .
Fe1 S1 C1 99.00(7) yes . .
Fe1 N1 C3 120.54(11) yes . .
Fe1 N1 C3 120.54(11) yes . 2_555
C3 N1 C3 118.93(18) yes . 2_555
C1 N2 C6 120.27(15) yes . .
C41 N4 C42 111.30(17) yes . .
C41 N4 C43 125.96(15) yes . .
C42 N4 C43 122.69(16) yes . .
S1 C1 N2 126.47(15) yes . .
S1 C1 C3 115.81(14) yes . .
N2 C1 C3 117.64(16) yes . .
N1 C3 C1 116.58(16) yes . .
N1 C3 C4 121.83(19) yes . .
C1 C3 C4 121.44(18) yes . .
C3 C4 C5 119.1(2) yes . .
C4 C5 C4 119.2(3) yes . 2_555
N2 C6 C7 122.49(17) yes . .
N2 C6 C11 116.79(14) yes . .
C7 C6 C11 120.56(19) yes . .
C6 C7 C8 118.49(18) yes . .
C6 C7 C25 120.41(19) yes . .
C8 C7 C25 121.09(16) yes . .
C7 C8 C9 122.11(17) yes . .
C8 C9 C10 118.0(2) yes . .
C8 C9 C38 123.04(17) yes . .
C10 C9 C38 118.89(19) yes . .
C9 C10 C11 122.24(19) yes . .
C6 C11 C10 118.57(15) yes . .
C6 C11 C12 119.32(19) yes . .
C10 C11 C12 122.08(18) yes . .
C11 C12 C13 111.90(14) yes . .
C11 C12 C19 112.24(18) yes . .
C13 C12 C19 112.68(16) yes . .
C12 C13 C14 120.00(19) yes . .
C12 C13 C18 121.2(2) yes . .
C14 C13 C18 118.8(2) yes . .
C13 C14 C15 120.4(3) yes . .
C14 C15 C16 119.9(3) yes . .
C15 C16 C17 120.3(3) yes . .
C16 C17 C18 120.0(3) yes . .
C13 C18 C17 120.6(3) yes . .
C12 C19 C20 122.79(18) yes . .
C12 C19 C24 118.99(19) yes . .
C20 C19 C24 118.2(2) yes . .
C19 C20 C21 120.5(3) yes . .
C20 C21 C22 121.1(3) yes . .
C21 C22 C23 119.1(3) yes . .
C22 C23 C24 120.4(3) yes . .
C19 C24 C23 120.7(3) yes . .
C7 C25 C26 111.32(17) yes . .
C7 C25 C32 112.82(17) yes . .
C26 C25 C32 112.74(14) yes . .
C25 C26 C27 118.39(16) yes . .
C25 C26 C31 123.65(17) yes . .
C27 C26 C31 117.95(18) yes . .
C26 C27 C28 120.84(19) yes . .
C27 C28 C29 120.7(2) yes . .
C28 C29 C30 119.1(2) yes . .
C29 C30 C31 120.40(19) yes . .
C26 C31 C30 121.00(19) yes . .
C25 C32 C33 122.3(2) yes . .
C25 C32 C37 119.9(2) yes . .
C33 C32 C37 117.79(19) yes . .
C32 C33 C34 121.3(3) yes . .
C33 C34 C35 119.8(3) yes . .
C34 C35 C36 119.7(3) yes . .
C35 C36 C37 120.1(3) yes . .
C32 C37 C36 121.3(3) yes . .
C9 C38 C39 113.7(3) yes . .
C9 C38 C40 110.6(3) yes . .
C39 C38 C40 112.2(3) yes . .
Fe1 C41 N4 128.14(10) yes . .
Fe1 C41 N4 128.14(10) yes . 2_555
N4 C41 N4 103.72(18) yes . 2_555
N4 C42 C42 106.83(17) yes . 2_555
N4 C43 C44 118.6(2) yes . .
N4 C43 C48 118.57(15) yes . .
C44 C43 C48 122.76(19) yes . .
C43 C44 C45 117.6(2) yes . .
C43 C44 C52 123.50(19) yes . .
C45 C44 C52 118.76(16) yes . .
C44 C45 C46 120.78(18) yes . .
C45 C46 C47 120.4(3) yes . .
C46 C47 C48 121.5(3) yes . .
C43 C48 C47 116.95(17) yes . .
C43 C48 C49 123.55(19) yes . .
C47 C48 C49 119.5(2) yes . .
C48 C49 C50 112.55(19) yes . .
C48 C49 C51 110.48(17) yes . .
C50 C49 C51 109.2(3) yes . .
C44 C52 C53 112.19(19) yes . .
C44 C52 C54 108.90(19) yes . .
C53 C52 C54 111.19(16) yes . .
C55 C56 C57 124.9(10) yes . .
C56 C57 C56 141.8(10) yes . 2_556
C59 C58 C63 123.5(6) yes . .
C58 C59 C60 120.3(6) yes . .
C59 C60 C61 121.6(5) yes . .
C60 C61 C62 120.4(5) yes . .
C61 C62 C63 117.3(5) yes . .
C58 C63 C62 116.8(6) yes . .
C3 C4 H4 120.454 no . .
C5 C4 H4 120.441 no . .
C4 C5 H5 120.411 no . .
C4 C5 H5 120.411 no 2_555 .
C7 C8 H8 118.957 no . .
C9 C8 H8 118.934 no . .
C9 C10 H10 118.878 no . .
C11 C10 H10 118.884 no . .
C11 C12 H12 106.502 no . .
C13 C12 H12 106.494 no . .
C19 C12 H12 106.499 no . .
C13 C14 H14 119.785 no . .
C15 C14 H14 119.780 no . .
C14 C15 H15 120.051 no . .
C16 C15 H15 120.052 no . .
C15 C16 H16 119.871 no . .
C17 C16 H16 119.876 no . .
C16 C17 H17 119.997 no . .
C18 C17 H17 119.990 no . .
C13 C18 H18 119.699 no . .
C17 C18 H18 119.681 no . .
C19 C20 H20 119.724 no . .
C21 C20 H20 119.744 no . .
C20 C21 H21 119.475 no . .
C22 C21 H21 119.468 no . .
C21 C22 H22 120.466 no . .
C23 C22 H22 120.461 no . .
C22 C23 H23 119.776 no . .
C24 C23 H23 119.782 no . .
C19 C24 H24 119.647 no . .
C23 C24 H24 119.671 no . .
C7 C25 H25 106.471 no . .
C26 C25 H25 106.473 no . .
C32 C25 H25 106.481 no . .
C26 C27 H27 119.572 no . .
C28 C27 H27 119.585 no . .
C27 C28 H28 119.659 no . .
C29 C28 H28 119.665 no . .
C28 C29 H29 120.431 no . .
C30 C29 H29 120.437 no . .
C29 C30 H30 119.801 no . .
C31 C30 H30 119.802 no . .
C26 C31 H31 119.489 no . .
C30 C31 H31 119.511 no . .
C32 C33 H33 119.343 no . .
C34 C33 H33 119.335 no . .
C33 C34 H34 120.130 no . .
C35 C34 H34 120.120 no . .
C34 C35 H35 120.122 no . .
C36 C35 H35 120.129 no . .
C35 C36 H36 119.963 no . .
C37 C36 H36 119.974 no . .
C32 C37 H37 119.339 no . .
C36 C37 H37 119.343 no . .
C9 C38 H38 106.583 no . .
C39 C38 H38 106.584 no . .
C40 C38 H38 106.593 no . .
C38 C39 H39A 109.472 no . .
C38 C39 H39B 109.460 no . .
C38 C39 H39C 109.466 no . .
H39A C39 H39B 109.481 no . .
H39A C39 H39C 109.477 no . .
H39B C39 H39C 109.471 no . .
C38 C40 H40A 109.473 no . .
C38 C40 H40B 109.470 no . .
C38 C40 H40C 109.477 no . .
H40A C40 H40B 109.469 no . .
H40A C40 H40C 109.471 no . .
H40B C40 H40C 109.467 no . .
N4 C42 H42 126.586 no . .
C42 C42 H42 126.580 no 2_555 .
C44 C45 H45 119.616 no . .
C46 C45 H45 119.605 no . .
C45 C46 H46 119.792 no . .
C47 C46 H46 119.800 no . .
C46 C47 H47 119.278 no . .
C48 C47 H47 119.271 no . .
C48 C49 H49 108.165 no . .
C50 C49 H49 108.167 no . .
C51 C49 H49 108.159 no . .
C49 C50 H50A 109.469 no . .
C49 C50 H50B 109.464 no . .
C49 C50 H50C 109.463 no . .
H50A C50 H50B 109.479 no . .
H50A C50 H50C 109.482 no . .
H50B C50 H50C 109.470 no . .
C49 C51 H51A 109.473 no . .
C49 C51 H51B 109.473 no . .
C49 C51 H51C 109.469 no . .
H51A C51 H51B 109.466 no . .
H51A C51 H51C 109.476 no . .
H51B C51 H51C 109.472 no . .
C44 C52 H52 108.132 no . .
C53 C52 H52 108.146 no . .
C54 C52 H52 108.150 no . .
C52 C53 H53A 109.478 no . .
C52 C53 H53B 109.472 no . .
C52 C53 H53C 109.474 no . .
H53A C53 H53B 109.469 no . .
H53A C53 H53C 109.467 no . .
H53B C53 H53C 109.467 no . .
C52 C54 H54A 109.477 no . .
C52 C54 H54B 109.468 no . .
C52 C54 H54C 109.468 no . .
H54A C54 H54B 109.475 no . .
H54A C54 H54C 109.474 no . .
H54B C54 H54C 109.465 no . .
C56 C55 H55A 109.475 no . .
C56 C55 H55B 109.474 no . .
C56 C55 H55C 109.473 no . .
H55A C55 H55B 109.471 no . .
H55A C55 H55C 109.473 no . .
H55B C55 H55C 109.461 no . .
C55 C56 H56A 106.098 no . .
C55 C56 H56B 106.095 no . .
C57 C56 H56A 106.095 no . .
C57 C56 H56B 106.093 no . .
H56A C56 H56B 106.315 no . .
C56 C57 H57A 101.538 no . .
C56 C57 H57A 101.548 no . 2_556
C56 C57 H57B 101.548 no . .
C56 C57 H57B 101.538 no . 2_556
C56 C57 H57A 101.548 no 2_556 .
C56 C57 H57A 101.538 no 2_556 2_556
C56 C57 H57B 101.538 no 2_556 .
C56 C57 H57B 101.548 no 2_556 2_556
H57A C57 H57A 104.599 no . 2_556
H57A C57 H57B 104.599 no . .
H57A C57 H57B 0.000 no . 2_556
H57A C57 H57B 0.000 no 2_556 .
H57A C57 H57B 104.599 no 2_556 2_556
H57B C57 H57B 104.599 no . 2_556
C59 C58 H58 118.270 no . .
C63 C58 H58 118.264 no . .
C58 C59 H59 119.820 no . .
C60 C59 H59 119.830 no . .
C59 C60 H60 119.179 no . .
C61 C60 H60 119.188 no . .
C60 C61 H61 119.830 no . .
C62 C61 H61 119.817 no . .
C61 C62 H62 121.326 no . .
C63 C62 H62 121.334 no . .
C58 C63 H63 121.589 no . .
C62 C63 H63 121.575 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 2.2217(6) yes .
Fe1 S1 2.2217(6) yes 2_555
Fe1 N1 1.965(2) yes .
Fe1 C41 1.939(3) yes .
S1 C1 1.7577(18) yes .
N1 C3 1.353(3) yes .
N1 C3 1.353(3) yes 2_555
N2 C1 1.281(3) yes .
N2 C6 1.424(3) yes .
N4 C41 1.372(3) yes .
N4 C42 1.389(3) yes .
N4 C43 1.446(3) yes .
C1 C3 1.487(3) yes .
C3 C4 1.387(3) yes .
C4 C5 1.388(3) yes .
C6 C7 1.397(3) yes .
C6 C11 1.410(3) yes .
C7 C8 1.404(4) yes .
C7 C25 1.525(3) yes .
C8 C9 1.389(3) yes .
C9 C10 1.387(3) yes .
C9 C38 1.518(4) yes .
C10 C11 1.394(3) yes .
C11 C12 1.530(3) yes .
C12 C13 1.524(3) yes .
C12 C19 1.523(3) yes .
C13 C14 1.389(4) yes .
C13 C18 1.389(4) yes .
C14 C15 1.390(4) yes .
C15 C16 1.379(5) yes .
C16 C17 1.374(5) yes .
C17 C18 1.387(4) yes .
C19 C20 1.382(4) yes .
C19 C24 1.387(3) yes .
C20 C21 1.387(4) yes .
C21 C22 1.363(4) yes .
C22 C23 1.377(4) yes .
C23 C24 1.387(4) yes .
C25 C26 1.531(3) yes .
C25 C32 1.525(3) yes .
C26 C27 1.396(3) yes .
C26 C31 1.385(3) yes .
C27 C28 1.389(3) yes .
C28 C29 1.377(4) yes .
C29 C30 1.381(4) yes .
C30 C31 1.395(3) yes .
C32 C33 1.387(4) yes .
C32 C37 1.380(4) yes .
C33 C34 1.396(4) yes .
C34 C35 1.375(5) yes .
C35 C36 1.377(5) yes .
C36 C37 1.392(4) yes .
C38 C39 1.493(4) yes .
C38 C40 1.517(4) yes .
C42 C42 1.353(4) yes 2_555
C43 C44 1.395(3) yes .
C43 C48 1.405(4) yes .
C44 C45 1.397(3) yes .
C44 C52 1.514(4) yes .
C45 C46 1.383(4) yes .
C46 C47 1.375(3) yes .
C47 C48 1.397(3) yes .
C48 C49 1.517(3) yes .
C49 C50 1.531(4) yes .
C49 C51 1.535(4) yes .
C52 C53 1.524(3) yes .
C52 C54 1.531(3) yes .
C55 C56 1.579(19) yes .
C56 C57 1.487(18) yes .
C58 C59 1.313(8) yes .
C58 C63 1.367(9) yes .
C59 C60 1.318(8) yes .
C60 C61 1.355(8) yes .
C61 C62 1.385(8) yes .
C62 C63 1.439(10) yes .
C4 H4 0.950 no .
C5 H5 0.950 no .
C8 H8 0.950 no .
C10 H10 0.950 no .
C12 H12 1.000 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 1.000 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C38 H38 1.000 no .
C39 H39A 0.980 no .
C39 H39B 0.980 no .
C39 H39C 0.980 no .
C40 H40A 0.980 no .
C40 H40B 0.980 no .
C40 H40C 0.980 no .
C42 H42 0.950 no .
C45 H45 0.950 no .
C46 H46 0.950 no .
C47 H47 0.950 no .
C49 H49 1.000 no .
C50 H50A 0.980 no .
C50 H50B 0.980 no .
C50 H50C 0.980 no .
C51 H51A 0.980 no .
C51 H51B 0.980 no .
C51 H51C 0.980 no .
C52 H52 1.000 no .
C53 H53A 0.980 no .
C53 H53B 0.980 no .
C53 H53C 0.980 no .
C54 H54A 0.980 no .
C54 H54B 0.980 no .
C54 H54C 0.980 no .
C55 H55A 0.980 no .
C55 H55B 0.980 no .
C55 H55C 0.980 no .
C56 H56A 0.990 no .
C56 H56B 0.990 no .
C57 H57A 0.990 no .
C57 H57A 0.990 no 2_556
C57 H57B 0.990 no .
C57 H57B 0.990 no 2_556
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 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Fe1 C1 3.0409(19) no 2_555
Fe1 C43 3.437(2) no .
Fe1 C43 3.437(2) no 2_555
S1 N4 3.4394(16) no .
S1 C6 3.056(2) no .
S1 C43 3.3578(17) no .
S1 C48 3.461(2) no .
N1 N2 3.5653(19) no .
N1 N2 3.5653(19) no 2_555
N1 C1 2.417(2) no 2_555
N1 C4 2.394(3) no 2_555
N1 C5 2.776(4) no .
N2 C4 2.807(3) no .
N2 C12 2.803(3) no .
N2 C13 2.960(3) no .
N2 C14 3.581(3) no .
N2 C18 3.411(3) no .
N2 C25 2.937(3) no .
N2 C32 3.470(2) no .
N4 C43 3.570(3) no 2_555
N4 C49 2.936(4) no .
N4 C52 2.924(3) no .
C1 C7 3.277(3) no .
C1 C11 3.186(3) no .
C1 C12 3.307(3) no .
C1 C25 3.517(3) no .
C3 C4 2.739(3) no 2_555
C4 C14 3.328(4) no .
C4 C15 3.600(4) no .
C6 C9 2.809(4) no .
C6 C13 3.137(3) no .
C6 C18 3.388(3) no .
C6 C32 3.335(3) no .
C7 C10 2.787(3) no .
C7 C27 3.090(3) no .
C7 C31 3.586(3) no .
C7 C33 2.983(3) no .
C8 C11 2.783(3) no .
C8 C26 2.921(3) no .
C8 C27 3.352(4) no .
C8 C32 3.419(3) no .
C8 C33 3.426(3) no .
C8 C39 2.968(5) no .
C8 C40 3.397(5) no .
C10 C13 3.570(3) no .
C10 C19 2.876(3) no .
C10 C24 3.301(3) no .
C10 C40 3.235(4) no .
C11 C18 2.922(3) no .
C11 C20 3.517(3) no .
C11 C24 3.189(3) no .
C13 C16 2.781(4) no .
C13 C20 2.909(4) no .
C14 C17 2.764(4) no .
C14 C19 3.320(4) no .
C14 C20 3.590(4) no .
C15 C18 2.762(5) no .
C18 C19 3.411(3) no .
C18 C20 3.438(3) no .
C19 C22 2.793(4) no .
C20 C23 2.748(4) no .
C21 C24 2.743(4) no .
C24 C46 3.588(4) no .
C26 C29 2.807(3) no .
C26 C33 3.394(3) no .
C26 C37 3.339(4) no .
C27 C30 2.758(3) no .
C28 C31 2.758(3) no .
C31 C32 2.913(3) no .
C31 C33 3.437(4) no .
C31 C37 3.556(4) no .
C32 C35 2.800(3) no .
C33 C36 2.751(5) no .
C34 C37 2.757(5) no .
C41 C42 2.279(3) no 2_555
C41 C43 2.511(3) no 2_555
C41 C44 3.2207(19) no .
C41 C44 3.2207(19) no 2_555
C41 C48 3.506(3) no .
C41 C48 3.506(3) no 2_555
C41 C52 3.3019(17) no .
C41 C52 3.3019(17) no 2_555
C42 C43 3.588(3) no 2_555
C42 C44 3.447(3) no .
C42 C48 3.195(4) no .
C42 C49 3.307(4) no .
C42 C51 3.539(5) no .
C43 C46 2.753(4) no .
C43 C51 3.480(4) no .
C43 C54 3.457(3) no .
C44 C47 2.795(4) no .
C45 C48 2.804(3) no .
C45 C53 2.989(4) no .
C45 C54 3.120(4) no .
C47 C50 2.968(3) no .
C47 C51 3.216(4) no .
C58 C61 2.692(7) no .
C59 C62 2.747(8) no .
C60 C63 2.733(9) no .
C4 C58 3.519(5) no .
C22 C22 3.471(3) no 2_455
C39 C39 3.567(5) no 2_556
C54 C54 3.312(4) no 3_555
C58 C4 3.519(5) no .
Fe1 H52 3.1205 no .
Fe1 H52 3.1205 no 2_555
Fe1 H53A 3.2544 no .
Fe1 H53A 3.2544 no 2_555
S1 H12 3.2893 no .
S1 H25 3.2126 no .
S1 H27 3.3195 no .
S1 H49 3.2761 no .
S1 H50C 2.9635 no .
S1 H52 3.1461 no 2_555
S1 H53A 3.4252 no 2_555
N1 H4 3.2464 no .
N1 H4 3.2464 no 2_555
N2 H4 2.5227 no .
N2 H12 2.6170 no .
N2 H18 3.5335 no .
N2 H25 2.5583 no .
N4 H42 3.1251 no 2_555
N4 H49 2.4938 no .
N4 H51C 3.3665 no .
N4 H52 2.4565 no .
N4 H52 3.3431 no 2_555
N4 H54B 3.4394 no .
C1 H4 2.6838 no .
C1 H12 2.7235 no .
C1 H25 2.8299 no .
C1 H53A 3.5676 no 2_555
C3 H5 3.2544 no .
C3 H12 3.4338 no .
C4 H4 3.2563 no 2_555
C4 H14 3.3062 no .
C5 H4 2.0406 no 2_555
C6 H8 3.2621 no .
C6 H10 3.2670 no .
C6 H12 2.6846 no .
C6 H18 3.1448 no .
C6 H25 2.5922 no .
C6 H33 3.5600 no .
C6 H50C 3.3847 no .
C7 H27 2.9525 no .
C7 H33 2.6945 no .
C7 H50C 3.3938 no .
C8 H10 3.2364 no .
C8 H25 3.2841 no .
C8 H27 3.3732 no .
C8 H33 2.7848 no .
C8 H38 3.2797 no .
C8 H39A 3.0687 no .
C8 H39B 2.7398 no .
C8 H40B 3.2580 no .
C8 H50C 3.4135 no .
C9 H39A 2.7163 no .
C9 H39B 2.7262 no .
C9 H39C 3.3548 no .
C9 H40A 3.3365 no .
C9 H40B 2.7438 no .
C9 H40C 2.6327 no .
C9 H50C 3.4595 no .
C10 H8 3.2364 no .
C10 H12 3.2149 no .
C10 H18 3.0638 no .
C10 H24 3.3519 no .
C10 H38 2.5594 no .
C10 H40C 2.9491 no .
C10 H50C 3.4364 no .
C11 H18 2.6185 no .
C11 H24 3.1174 no .
C11 H50C 3.4068 no .
C12 H10 2.7062 no .
C12 H14 2.6695 no .
C12 H18 2.6923 no .
C12 H20 2.7164 no .
C12 H24 2.6446 no .
C13 H4 3.2920 no .
C13 H15 3.2687 no .
C13 H17 3.2670 no .
C13 H20 2.5658 no .
C14 H4 2.9510 no .
C14 H12 2.5792 no .
C14 H16 3.2548 no .
C14 H18 3.2506 no .
C14 H20 3.2309 no .
C15 H4 3.0874 no .
C15 H17 3.2443 no .
C16 H4 3.5353 no .
C16 H14 3.2526 no .
C16 H18 3.2455 no .
C17 H15 3.2438 no .
C18 H12 3.2683 no .
C18 H14 3.2509 no .
C18 H16 3.2485 no .
C18 H20 2.8214 no .
C19 H10 2.4977 no .
C19 H14 3.3173 no .
C19 H18 3.4706 no .
C19 H21 3.2566 no .
C19 H23 3.2649 no .
C20 H10 3.0227 no .
C20 H12 3.2336 no .
C20 H18 3.5050 no .
C20 H22 3.2537 no .
C20 H24 3.2367 no .
C21 H23 3.2206 no .
C22 H20 3.2457 no .
C22 H24 3.2527 no .
C23 H10 3.5947 no .
C23 H21 3.2208 no .
C23 H46 3.2490 no .
C24 H10 2.8582 no .
C24 H12 2.6157 no .
C24 H20 3.2380 no .
C24 H22 3.2590 no .
C24 H46 3.3023 no .
C25 H8 2.6936 no .
C25 H27 2.6448 no .
C25 H31 2.7375 no .
C25 H33 2.7072 no .
C25 H37 2.6531 no .
C25 H53C 3.0613 no 2_555
C26 H8 2.6039 no .
C26 H28 3.2756 no .
C26 H30 3.2718 no .
C26 H33 3.4477 no .
C26 H37 3.3607 no .
C26 H53C 2.9791 no 2_555
C27 H8 3.0970 no .
C27 H25 2.6662 no .
C27 H29 3.2624 no .
C27 H31 3.2450 no .
C27 H50A 3.0362 no .
C27 H50C 3.5957 no .
C27 H53C 2.8712 no 2_555
C27 H54C 2.9507 no 2_555
C28 H30 3.2372 no .
C28 H50A 3.3207 no .
C28 H54C 2.7798 no 2_555
C29 H27 3.2555 no .
C29 H31 3.2616 no .
C29 H54C 3.5580 no 2_555
C30 H28 3.2371 no .
C31 H8 3.0770 no .
C31 H25 3.2122 no .
C31 H27 3.2438 no .
C31 H29 3.2693 no .
C31 H33 3.5324 no .
C32 H8 3.4758 no .
C32 H31 2.5549 no .
C32 H34 3.2799 no .
C32 H36 3.2690 no .
C33 H8 3.4130 no .
C33 H25 3.2890 no .
C33 H31 2.8420 no .
C33 H35 3.2572 no .
C33 H37 3.2310 no .
C34 H36 3.2385 no .
C35 H33 3.2493 no .
C35 H37 3.2513 no .
C36 H34 3.2399 no .
C37 H25 2.5646 no .
C37 H31 3.1332 no .
C37 H33 3.2300 no .
C37 H35 3.2582 no .
C38 H8 2.7120 no .
C38 H10 2.6262 no .
C39 H8 2.6700 no .
C39 H40A 2.6943 no .
C39 H40B 2.7035 no .
C39 H40C 3.3339 no .
C40 H8 3.4876 no .
C40 H10 3.2201 no .
C40 H39A 3.3366 no .
C40 H39B 2.7362 no .
C40 H39C 2.6514 no .
C40 H50B 3.3354 no .
C41 H42 3.1914 no .
C41 H42 3.1914 no 2_555
C41 H49 3.1598 no .
C41 H49 3.1598 no 2_555
C41 H52 2.5489 no .
C41 H52 2.5489 no 2_555
C42 H49 2.8216 no .
C42 H49 3.5427 no 2_555
C42 H51C 2.8792 no .
C42 H52 3.2593 no .
C42 H54B 3.5168 no .
C43 H42 2.7742 no .
C43 H45 3.2514 no .
C43 H47 3.2516 no .
C43 H49 2.6326 no .
C43 H51C 3.3253 no .
C43 H52 2.6164 no .
C43 H54B 3.2887 no .
C44 H46 3.2722 no .
C44 H53A 2.6956 no .
C44 H53B 2.7422 no .
C44 H53C 3.3573 no .
C44 H54A 2.6652 no .
C44 H54B 2.6610 no .
C44 H54C 3.3259 no .
C45 H47 3.2462 no .
C45 H52 3.3064 no .
C45 H53A 3.1756 no .
C45 H53B 2.7328 no .
C45 H54A 2.8375 no .
C45 H54B 3.4293 no .
C46 H23 3.3881 no .
C46 H24 2.8436 no .
C47 H24 2.8933 no .
C47 H45 3.2470 no .
C47 H49 3.3063 no .
C47 H50B 2.8215 no .
C47 H50C 3.0037 no .
C47 H51A 2.9489 no .
C47 H51C 3.5629 no .
C48 H42 3.2441 no .
C48 H46 3.2712 no .
C48 H50A 3.3613 no .
C48 H50B 2.8236 no .
C48 H50C 2.6515 no .
C48 H51A 2.6868 no .
C48 H51B 3.3495 no .
C48 H51C 2.7102 no .
C49 H42 3.3255 no .
C49 H47 2.6544 no .
C50 H27 3.0438 no .
C50 H40B 3.3725 no .
C50 H40C 3.4785 no .
C50 H47 2.7066 no .
C50 H51A 2.7289 no .
C50 H51B 2.6404 no .
C50 H51C 3.3462 no .
C51 H42 3.1606 no .
C51 H47 3.1605 no .
C51 H50A 2.7531 no .
C51 H50B 2.6171 no .
C51 H50C 3.3438 no .
C52 H27 3.5657 no 2_555
C52 H45 2.6444 no .
C53 H25 3.1226 no 2_555
C53 H27 3.5115 no 2_555
C53 H37 3.5081 no 2_555
C53 H45 2.7360 no .
C53 H54A 2.7412 no .
C53 H54B 3.3603 no .
C53 H54C 2.6851 no .
C54 H28 3.5633 no 2_555
C54 H45 3.0748 no .
C54 H53A 3.3625 no .
C54 H53B 2.7038 no .
C54 H53C 2.7187 no .
C55 H57A 2.6862 no .
C55 H57A 2.9433 no 2_556
C55 H57B 2.9433 no .
C55 H57B 2.6862 no 2_556
C56 H56A 3.1551 no 2_556
C56 H56B 2.9859 no 2_556
C57 H55A 3.0460 no .
C57 H55A 3.0460 no 2_556
C57 H55B 2.9005 no .
C57 H55B 2.9005 no 2_556
C57 H55C 3.4846 no .
C57 H55C 3.4846 no 2_556
C57 H56A 2.0022 no 2_556
C57 H56B 2.0022 no 2_556
C58 H60 3.1348 no .
C58 H62 3.2598 no .
C59 H61 3.1833 no .
C59 H63 3.2136 no .
C60 H58 3.1300 no .
C60 H62 3.2396 no .
C61 H59 3.1886 no .
C61 H63 3.2827 no .
C62 H58 3.2525 no .
C62 H60 3.2309 no .
C63 H59 3.2102 no .
C63 H61 3.2804 no .
H4 H5 2.3499 no .
H4 H14 3.1997 no .
H4 H15 3.4032 no .
H5 H15 3.3984 no .
H5 H15 3.3984 no 2_555
H8 H25 3.5513 no .
H8 H27 3.3676 no .
H8 H31 3.3381 no .
H8 H33 2.7605 no .
H8 H38 3.5620 no .
H8 H39A 2.8246 no .
H8 H39B 2.1664 no .
H8 H39C 3.5930 no .
H8 H40B 3.1766 no .
H10 H12 3.4452 no .
H10 H18 3.2898 no .
H10 H20 3.3827 no .
H10 H24 3.1276 no .
H10 H38 2.3602 no .
H10 H40C 2.7884 no .
H12 H14 2.4079 no .
H12 H18 3.5498 no .
H12 H20 3.4978 no .
H12 H24 2.4669 no .
H14 H15 2.3377 no .
H15 H16 2.3280 no .
H16 H17 2.3218 no .
H17 H18 2.3322 no .
H18 H20 2.9649 no .
H20 H21 2.3261 no .
H21 H22 2.3123 no .
H22 H23 2.3306 no .
H23 H24 2.3292 no .
H23 H46 2.6560 no .
H23 H47 3.4502 no .
H24 H46 2.7602 no .
H24 H47 2.8449 no .
H24 H50C 3.4681 no .
H25 H27 2.5496 no .
H25 H31 3.4579 no .
H25 H33 3.5762 no .
H25 H37 2.3669 no .
H25 H53A 3.1037 no 2_555
H25 H53C 2.3217 no 2_555
H27 H28 2.3282 no .
H27 H49 3.0918 no .
H27 H50A 2.5098 no .
H27 H50C 2.8432 no .
H27 H52 3.0859 no 2_555
H27 H53C 2.7407 no 2_555
H27 H54C 2.9644 no 2_555
H28 H29 2.3284 no .
H28 H50A 3.0526 no .
H28 H54C 2.6778 no 2_555
H29 H30 2.3348 no .
H30 H31 2.3353 no .
H31 H33 3.0497 no .
H31 H37 3.5065 no .
H33 H34 2.3384 no .
H34 H35 2.3282 no .
H35 H36 2.3287 no .
H36 H37 2.3321 no .
H37 H53A 3.4721 no 2_555
H37 H53B 3.5138 no 2_555
H37 H53C 2.9877 no 2_555
H38 H39A 2.2933 no .
H38 H39B 2.8233 no .
H38 H39C 2.3182 no .
H38 H40A 2.3112 no .
H38 H40B 2.8419 no .
H38 H40C 2.3463 no .
H39A H40A 3.5611 no .
H39B H40A 3.0460 no .
H39B H40B 2.5779 no .
H39C H40A 2.4767 no .
H39C H40B 2.9324 no .
H39C H40C 3.5465 no .
H40B H50A 3.1157 no .
H40B H50B 2.9461 no .
H40B H50C 3.5293 no .
H40C H50B 2.8263 no .
H40C H50C 3.4411 no .
H42 H42 2.4851 no 2_555
H42 H49 3.0569 no .
H42 H51C 2.3316 no .
H42 H54B 3.4561 no .
H45 H46 2.3249 no .
H45 H52 3.5815 no .
H45 H53A 3.0528 no .
H45 H53B 2.1909 no .
H45 H54A 2.5823 no .
H45 H54B 3.5942 no .
H46 H47 2.3116 no .
H47 H49 3.5807 no .
H47 H50B 2.2639 no .
H47 H50C 2.8560 no .
H47 H51A 2.6942 no .
H49 H50A 2.3021 no .
H49 H50B 2.8609 no .
H49 H50C 2.4310 no .
H49 H51A 2.8690 no .
H49 H51B 2.3858 no .
H49 H51C 2.3478 no .
H49 H52 3.1859 no 2_555
H50A H51A 3.1284 no .
H50A H51B 2.5353 no .
H50B H51A 2.4845 no .
H50B H51B 2.7961 no .
H50B H51C 3.5448 no .
H50C H51A 3.5725 no .
H50C H51B 3.5705 no .
H52 H53A 2.3704 no .
H52 H53B 2.8611 no .
H52 H53C 2.3432 no .
H52 H54A 2.8660 no .
H52 H54B 2.3491 no .
H52 H54C 2.3765 no .
H53A H54C 3.5860 no .
H53B H54A 2.5611 no .
H53B H54C 2.9463 no .
H53C H54A 3.0527 no .
H53C H54B 3.5911 no .
H53C H54C 2.5165 no .
H55A H56A 2.8633 no .
H55A H56B 2.3240 no .
H55A H57A 2.7315 no .
H55A H57A 3.4592 no 2_556
H55A H57B 3.4592 no .
H55A H57B 2.7315 no 2_556
H55B H56A 2.4697 no .
H55B H56B 2.8718 no .
H55B H57A 2.7924 no .
H55B H57A 2.8216 no 2_556
H55B H57B 2.8216 no .
H55B H57B 2.7924 no 2_556
H55C H56A 2.2890 no .
H55C H56B 2.4268 no .
H55C H57A 3.5985 no .
H55C H57B 3.5985 no 2_556
H56A H56B 3.0778 no 2_556
H56A H57A 2.7166 no .
H56A H57A 2.1150 no 2_556
H56A H57B 2.1150 no .
H56A H57B 2.7166 no 2_556
H56B H56B 3.0317 no 2_556
H56B H57A 2.3889 no .
H56B H57A 2.7274 no 2_556
H56B H57B 2.7274 no .
H56B H57B 2.3889 no 2_556
H58 H59 2.2353 no .
H58 H63 2.3146 no .
H59 H60 2.2536 no .
H60 H61 2.2909 no .
H61 H62 2.3513 no .
H62 H63 2.4305 no .
C4 H58 3.2021 no .
C5 H59 3.5793 no .
C5 H59 3.5793 no 2_555
C8 H21 3.2998 no 3_566
C9 H20 3.0663 no 3_566
C9 H21 3.2495 no 3_566
C10 H20 2.9916 no 3_566
C10 H21 3.5007 no 3_566
C13 H38 3.4526 no 3_566
C14 H31 3.4346 no 4_464
C14 H38 3.5332 no 3_566
C15 H30 3.1345 no 4_464
C15 H31 3.0884 no 4_464
C15 H38 3.3359 no 3_566
C16 H30 3.4431 no 4_464
C16 H38 3.0171 no 3_566
C16 H40A 3.3660 no 3_566
C16 H51B 3.5940 no 1_565
C16 H51C 3.4400 no 1_565
C17 H10 3.4169 no 3_566
C17 H38 2.8935 no 3_566
C17 H63 3.2435 no .
C18 H10 3.2937 no 3_566
C18 H38 3.1212 no 3_566
C19 H34 3.0680 no 4_464
C20 H18 2.9792 no 3_566
C20 H34 3.3238 no 4_464
C20 H38 3.3473 no 3_566
C20 H39A 3.4343 no 3_566
C21 H18 2.7685 no 3_566
C21 H33 3.2490 no 3_566
C21 H34 3.5282 no 4_464
C21 H39A 3.5039 no 3_566
C22 H17 3.3991 no 3_566
C22 H18 3.4302 no 3_566
C22 H22 3.1355 no 2_455
C22 H34 3.5558 no 3_566
C22 H34 3.4893 no 4_464
C23 H22 3.2290 no 2_455
C23 H34 3.2167 no 4_464
C23 H55B 3.3874 no 3_566
C24 H34 2.9891 no 4_464
C28 H54A 3.4990 no 4_555
C28 H56A 3.2732 no 1_545
C29 H54B 3.5453 no 4_555
C29 H56A 3.2746 no 1_545
C29 H60 3.5173 no 3_666
C30 H15 3.0909 no 4_565
C30 H39C 2.9375 no 2_556
C30 H60 3.2695 no 3_666
C31 H15 3.0898 no 4_565
C31 H39C 2.9841 no 2_556
C31 H59 3.2269 no 3_666
C33 H21 3.1028 no 3_566
C34 H14 3.0677 no 4_565
C34 H22 3.3710 no 3_566
C34 H63 3.4420 no .
C35 H12 3.5847 no 4_565
C35 H14 2.9076 no 4_565
C35 H53A 3.3803 no 4_565
C35 H53B 3.5058 no 4_565
C35 H63 3.4223 no .
C36 H14 3.3532 no 4_565
C36 H37 3.3548 no 3_666
C36 H53A 3.3411 no 4_565
C36 H53B 3.5724 no 4_565
C36 H58 3.2290 no .
C36 H58 3.5482 no 3_666
C36 H59 3.5625 no 3_666
C37 H36 3.4474 no 3_666
C37 H58 3.2174 no .
C37 H58 3.4408 no 3_666
C37 H59 3.1215 no 3_666
C38 H20 3.0801 no 3_566
C39 H20 3.5089 no 3_566
C39 H39A 3.4026 no 2_556
C39 H39B 2.9288 no 2_556
C40 H51A 3.4856 no 3_556
C40 H56B 3.2567 no 1_545
C42 H60 3.4066 no 2_545
C43 H29 3.4910 no 4_454
C44 H29 3.3435 no 4_454
C45 H29 3.1029 no 4_454
C45 H35 3.3625 no 4_464
C46 H29 3.0262 no 4_454
C46 H57A 3.2800 no 3_566
C46 H57B 3.2800 no 4_464
C47 H29 3.2097 no 4_454
C48 H29 3.4740 no 4_454
C50 H55C 3.2705 no 1_545
C51 H16 2.8443 no 1_545
C51 H40A 3.4970 no 3_556
C51 H55C 3.4017 no 1_545
C51 H61 3.4814 no 1_545
C53 H35 3.3851 no 4_464
C53 H36 3.3291 no 4_464
C54 H54A 3.1909 no 3_555
C54 H54B 3.1342 no 3_555
C54 H54C 3.0510 no 3_555
C54 H61 3.5864 no 2_545
C55 H23 3.2907 no 3_566
C55 H40B 3.5351 no 1_565
C55 H50A 3.5345 no 1_565
C55 H51B 3.4596 no 1_565
C55 H62 3.5552 no .
C56 H40B 3.2840 no 1_565
C57 H23 3.4750 no 3_566
C57 H23 3.4750 no 4_565
C57 H46 3.4340 no 3_566
C57 H46 3.4340 no 4_565
C58 H4 2.8989 no .
C58 H37 3.2741 no 3_666
C58 H53B 2.9985 no 4_565
C59 H4 3.4428 no .
C59 H5 3.3781 no .
C59 H37 3.2551 no 3_666
C59 H53B 3.1847 no 4_565
C59 H53C 3.5113 no 4_565
C60 H42 3.4514 no 2_565
C60 H53B 3.3701 no 4_565
C60 H54A 3.4747 no 4_565
C60 H54B 3.5857 no 2_565
C61 H51B 3.4192 no 1_565
C61 H53B 3.3996 no 4_565
C61 H54A 3.0213 no 4_565
C61 H54B 3.4514 no 2_565
C62 H16 3.2907 no .
C62 H17 3.5682 no .
C62 H45 3.1681 no 4_565
C62 H51B 3.3120 no 1_565
C62 H53B 3.2392 no 4_565
C62 H54A 3.4485 no 4_565
C63 H4 3.3750 no .
C63 H17 3.5206 no .
C63 H45 3.4581 no 4_565
C63 H53B 3.0438 no 4_565
H4 C58 2.8989 no .
H4 C59 3.4428 no .
H4 C63 3.3750 no .
H4 H58 2.6771 no .
H4 H63 3.4974 no .
H5 C59 3.3781 no .
H5 C59 3.3781 no 2_555
H5 H59 3.2435 no .
H5 H59 3.2435 no 2_555
H8 H39A 3.4189 no 2_556
H8 H39B 3.5348 no 2_556
H8 H39C 3.2946 no 2_556
H10 C17 3.4169 no 3_566
H10 C18 3.2937 no 3_566
H10 H17 3.2938 no 3_566
H10 H18 3.0723 no 3_566
H10 H20 2.8263 no 3_566
H12 C35 3.5847 no 4_464
H12 H34 3.5703 no 4_464
H12 H35 3.0961 no 4_464
H14 C34 3.0677 no 4_464
H14 C35 2.9076 no 4_464
H14 C36 3.3532 no 4_464
H14 H31 3.1917 no 4_464
H14 H34 3.3128 no 4_464
H14 H35 3.0637 no 4_464
H15 C30 3.0909 no 4_464
H15 C31 3.0898 no 4_464
H15 H30 2.5448 no 4_464
H15 H31 2.5369 no 4_464
H15 H59 3.0284 no 2_555
H16 C51 2.8443 no 1_565
H16 C62 3.2907 no .
H16 H30 3.1481 no 4_464
H16 H38 3.4261 no 3_566
H16 H40A 3.0986 no 3_566
H16 H51A 2.8539 no 1_565
H16 H51B 2.6786 no 1_565
H16 H51C 2.5229 no 1_565
H16 H62 3.1856 no .
H17 C22 3.3991 no 3_566
H17 C62 3.5682 no .
H17 C63 3.5206 no .
H17 H10 3.2938 no 3_566
H17 H22 3.5136 no 3_566
H17 H38 3.2332 no 3_566
H17 H40C 3.4117 no 3_566
H17 H55B 3.3818 no .
H17 H62 3.1911 no .
H17 H63 3.0854 no .
H18 C20 2.9792 no 3_566
H18 C21 2.7685 no 3_566
H18 C22 3.4302 no 3_566
H18 H10 3.0723 no 3_566
H18 H20 3.0931 no 3_566
H18 H21 2.7341 no 3_566
H18 H38 3.5704 no 3_566
H20 C9 3.0663 no 3_566
H20 C10 2.9916 no 3_566
H20 C38 3.0801 no 3_566
H20 C39 3.5089 no 3_566
H20 H10 2.8263 no 3_566
H20 H18 3.0931 no 3_566
H20 H38 2.4438 no 3_566
H20 H39A 2.9874 no 3_566
H21 C8 3.2998 no 3_566
H21 C9 3.2495 no 3_566
H21 C10 3.5007 no 3_566
H21 C33 3.1028 no 3_566
H21 H18 2.7341 no 3_566
H21 H33 2.3661 no 3_566
H21 H34 3.4408 no 3_566
H21 H39A 3.1242 no 3_566
H22 C22 3.1355 no 2_455
H22 C23 3.2290 no 2_455
H22 C34 3.3710 no 3_566
H22 H17 3.5136 no 3_566
H22 H22 3.0379 no 2_455
H22 H23 3.1934 no 2_455
H22 H33 3.4550 no 3_566
H22 H34 2.7584 no 3_566
H22 H55B 3.5348 no 3_566
H23 C55 3.2907 no 3_566
H23 C57 3.4750 no 3_566
H23 H22 3.1934 no 2_455
H23 H23 3.4623 no 2_455
H23 H55A 3.0641 no 3_566
H23 H55B 2.7816 no 3_566
H23 H57A 2.6757 no 3_566
H23 H57A 3.4140 no 4_464
H23 H57B 3.4140 no 3_566
H23 H57B 2.6757 no 4_464
H24 H34 3.3452 no 4_464
H24 H35 3.5052 no 4_464
H28 H54A 2.9435 no 4_555
H28 H54B 3.5357 no 4_555
H28 H55C 3.4739 no 1_545
H28 H56A 3.1642 no 1_545
H28 H61 3.2882 no 1_545
H29 C43 3.4910 no 4_555
H29 C44 3.3435 no 4_555
H29 C45 3.1029 no 4_555
H29 C46 3.0262 no 4_555
H29 C47 3.2097 no 4_555
H29 C48 3.4740 no 4_555
H29 H45 3.5303 no 4_555
H29 H46 3.4024 no 4_555
H29 H54A 3.3901 no 4_555
H29 H54B 3.2741 no 4_555
H29 H56A 3.1724 no 1_545
H30 C15 3.1345 no 4_565
H30 C16 3.4431 no 4_565
H30 H15 2.5448 no 4_565
H30 H16 3.1481 no 4_565
H30 H39C 2.7897 no 2_556
H30 H40A 3.1863 no 2_556
H30 H51A 3.2605 no 4_555
H30 H51C 3.0935 no 4_555
H30 H60 3.3687 no 3_666
H31 C14 3.4346 no 4_565
H31 C15 3.0884 no 4_565
H31 H14 3.1917 no 4_565
H31 H15 2.5369 no 4_565
H31 H39A 3.5758 no 2_556
H31 H39C 2.8730 no 2_556
H31 H59 3.0666 no 3_666
H33 C21 3.2490 no 3_566
H33 H21 2.3661 no 3_566
H33 H22 3.4550 no 3_566
H33 H39A 3.3693 no 2_556
H34 C19 3.0680 no 4_565
H34 C20 3.3238 no 4_565
H34 C21 3.5282 no 4_565
H34 C22 3.5558 no 3_566
H34 C22 3.4893 no 4_565
H34 C23 3.2167 no 4_565
H34 C24 2.9891 no 4_565
H34 H12 3.5703 no 4_565
H34 H14 3.3128 no 4_565
H34 H21 3.4408 no 3_566
H34 H22 2.7584 no 3_566
H34 H24 3.3452 no 4_565
H35 C45 3.3625 no 4_565
H35 C53 3.3851 no 4_565
H35 H12 3.0961 no 4_565
H35 H14 3.0637 no 4_565
H35 H24 3.5052 no 4_565
H35 H45 3.1304 no 4_565
H35 H53A 2.8081 no 4_565
H35 H53B 3.0848 no 4_565
H36 C37 3.4474 no 3_666
H36 C53 3.3291 no 4_565
H36 H37 2.6787 no 3_666
H36 H53A 2.7296 no 4_565
H36 H53B 3.2187 no 4_565
H36 H53C 3.5520 no 4_565
H36 H58 3.3054 no .
H36 H58 3.0519 no 3_666
H36 H59 3.5867 no 3_666
H37 C36 3.3548 no 3_666
H37 C58 3.2741 no 3_666
H37 C59 3.2551 no 3_666
H37 H36 2.6787 no 3_666
H37 H37 3.3367 no 3_666
H37 H58 3.2738 no .
H37 H58 2.8357 no 3_666
H37 H59 2.8203 no 3_666
H38 C13 3.4526 no 3_566
H38 C14 3.5332 no 3_566
H38 C15 3.3359 no 3_566
H38 C16 3.0171 no 3_566
H38 C17 2.8935 no 3_566
H38 C18 3.1212 no 3_566
H38 C20 3.3473 no 3_566
H38 H16 3.4261 no 3_566
H38 H17 3.2332 no 3_566
H38 H18 3.5704 no 3_566
H38 H20 2.4438 no 3_566
H39A C20 3.4343 no 3_566
H39A C21 3.5039 no 3_566
H39A C39 3.4026 no 2_556
H39A H8 3.4189 no 2_556
H39A H20 2.9874 no 3_566
H39A H21 3.1242 no 3_566
H39A H31 3.5758 no 2_556
H39A H33 3.3693 no 2_556
H39A H39A 2.9873 no 2_556
H39A H39B 2.9509 no 2_556
H39B C39 2.9288 no 2_556
H39B H8 3.5348 no 2_556
H39B H39A 2.9509 no 2_556
H39B H39B 2.2998 no 2_556
H39B H39C 3.0983 no 2_556
H39B H56B 3.1781 no 1_545
H39C C30 2.9375 no 2_556
H39C C31 2.9841 no 2_556
H39C H8 3.2946 no 2_556
H39C H30 2.7897 no 2_556
H39C H31 2.8730 no 2_556
H39C H39B 3.0983 no 2_556
H40A C16 3.3660 no 3_566
H40A C51 3.4970 no 3_556
H40A H16 3.0986 no 3_566
H40A H30 3.1863 no 2_556
H40A H51A 2.6281 no 3_556
H40A H56B 3.3286 no 1_545
H40B C55 3.5351 no 1_545
H40B C56 3.2840 no 1_545
H40B H55A 3.4081 no 1_545
H40B H55C 3.3165 no 1_545
H40B H56B 2.4126 no 1_545
H40C H17 3.4117 no 3_566
H40C H55A 3.4952 no 3_566
H42 C60 3.4514 no 2_545
H42 H60 2.7205 no 2_545
H42 H61 3.5095 no 2_545
H45 C62 3.1681 no 4_464
H45 C63 3.4581 no 4_464
H45 H29 3.5303 no 4_454
H45 H35 3.1304 no 4_464
H45 H62 3.0729 no 4_464
H45 H63 3.5842 no 4_464
H46 C57 3.4340 no 3_566
H46 H29 3.4024 no 4_454
H46 H55B 3.5897 no 4_464
H46 H56A 3.2548 no 4_464
H46 H57A 2.4895 no 3_566
H46 H57B 2.4895 no 4_464
H47 H55A 2.9720 no 3_566
H47 H57A 3.4269 no 3_566
H47 H57B 3.4269 no 4_464
H49 H61 3.2558 no 1_545
H50A C55 3.5345 no 1_545
H50A H55C 2.6187 no 1_545
H50B H55C 3.1447 no 1_545
H51A C40 3.4856 no 3_556
H51A H16 2.8539 no 1_545
H51A H30 3.2605 no 4_454
H51A H40A 2.6281 no 3_556
H51A H55C 3.5110 no 1_545
H51B C16 3.5940 no 1_545
H51B C55 3.4596 no 1_545
H51B C61 3.4192 no 1_545
H51B C62 3.3120 no 1_545
H51B H16 2.6786 no 1_545
H51B H55C 2.6106 no 1_545
H51B H61 2.9969 no 1_545
H51B H62 2.8125 no 1_545
H51C C16 3.4400 no 1_545
H51C H16 2.5229 no 1_545
H51C H30 3.0935 no 4_454
H51C H61 3.2551 no 1_545
H53A C35 3.3803 no 4_464
H53A C36 3.3411 no 4_464
H53A H35 2.8081 no 4_464
H53A H36 2.7296 no 4_464
H53B C35 3.5058 no 4_464
H53B C36 3.5724 no 4_464
H53B C58 2.9985 no 4_464
H53B C59 3.1847 no 4_464
H53B C60 3.3701 no 4_464
H53B C61 3.3996 no 4_464
H53B C62 3.2392 no 4_464
H53B C63 3.0438 no 4_464
H53B H35 3.0848 no 4_464
H53B H36 3.2187 no 4_464
H53B H58 3.3914 no 4_464
H53B H63 3.4814 no 4_464
H53C C59 3.5113 no 4_464
H53C H36 3.5520 no 4_464
H54A C28 3.4990 no 4_454
H54A C54 3.1909 no 3_555
H54A C60 3.4747 no 4_464
H54A C61 3.0213 no 4_464
H54A C62 3.4485 no 4_464
H54A H28 2.9435 no 4_454
H54A H29 3.3901 no 4_454
H54A H54A 3.3641 no 3_555
H54A H54B 2.8979 no 3_555
H54A H54C 2.8077 no 3_555
H54A H61 2.9438 no 4_464
H54B C29 3.5453 no 4_454
H54B C54 3.1342 no 3_555
H54B C60 3.5857 no 2_545
H54B C61 3.4514 no 2_545
H54B H28 3.5357 no 4_454
H54B H29 3.2741 no 4_454
H54B H54A 2.8979 no 3_555
H54B H54B 3.2558 no 3_555
H54B H54C 2.7431 no 3_555
H54B H60 3.1069 no 2_545
H54B H61 2.8461 no 2_545
H54C C54 3.0510 no 3_555
H54C H54A 2.8077 no 3_555
H54C H54B 2.7431 no 3_555
H54C H54C 3.0937 no 3_555
H54C H61 3.4827 no 2_545
H55A H23 3.0641 no 3_566
H55A H40B 3.4081 no 1_565
H55A H40C 3.4952 no 3_566
H55A H47 2.9720 no 3_566
H55B C23 3.3874 no 3_566
H55B H17 3.3818 no .
H55B H22 3.5348 no 3_566
H55B H23 2.7816 no 3_566
H55B H46 3.5897 no 4_565
H55B H62 2.9990 no .
H55C C50 3.2705 no 1_565
H55C C51 3.4017 no 1_565
H55C H28 3.4739 no 1_565
H55C H40B 3.3165 no 1_565
H55C H50A 2.6187 no 1_565
H55C H50B 3.1447 no 1_565
H55C H51A 3.5110 no 1_565
H55C H51B 2.6106 no 1_565
H55C H62 3.1983 no .
H56A C28 3.2732 no 1_565
H56A C29 3.2746 no 1_565
H56A H28 3.1642 no 1_565
H56A H29 3.1724 no 1_565
H56A H46 3.2548 no 4_565
H56B C40 3.2567 no 1_565
H56B H39B 3.1781 no 1_565
H56B H40A 3.3286 no 1_565
H56B H40B 2.4126 no 1_565
H57A C46 3.2800 no 3_566
H57A H23 2.6757 no 3_566
H57A H23 3.4140 no 4_565
H57A H46 2.4895 no 3_566
H57A H47 3.4269 no 3_566
H57B C46 3.2800 no 4_565
H57B H23 3.4140 no 3_566
H57B H23 2.6757 no 4_565
H57B H46 2.4895 no 4_565
H57B H47 3.4269 no 4_565
H58 C4 3.2021 no .
H58 C36 3.2290 no .
H58 C36 3.5482 no 3_666
H58 C37 3.2174 no .
H58 C37 3.4408 no 3_666
H58 H4 2.6771 no .
H58 H36 3.3054 no .
H58 H36 3.0519 no 3_666
H58 H37 3.2738 no .
H58 H37 2.8357 no 3_666
H58 H53B 3.3914 no 4_565
H59 C5 3.5793 no .
H59 C31 3.2269 no 3_666
H59 C36 3.5625 no 3_666
H59 C37 3.1215 no 3_666
H59 H5 3.2435 no .
H59 H15 3.0284 no 2_555
H59 H31 3.0666 no 3_666
H59 H36 3.5867 no 3_666
H59 H37 2.8203 no 3_666
H60 C29 3.5173 no 3_666
H60 C30 3.2695 no 3_666
H60 C42 3.4066 no 2_565
H60 H30 3.3687 no 3_666
H60 H42 2.7205 no 2_565
H60 H54B 3.1069 no 2_565
H61 C51 3.4814 no 1_565
H61 C54 3.5864 no 2_565
H61 H28 3.2882 no 1_565
H61 H42 3.5095 no 2_565
H61 H49 3.2558 no 1_565
H61 H51B 2.9969 no 1_565
H61 H51C 3.2551 no 1_565
H61 H54A 2.9438 no 4_565
H61 H54B 2.8461 no 2_565
H61 H54C 3.4827 no 2_565
H62 C55 3.5552 no .
H62 H16 3.1856 no .
H62 H17 3.1911 no .
H62 H45 3.0729 no 4_565
H62 H51B 2.8125 no 1_565
H62 H55B 2.9990 no .
H62 H55C 3.1983 no .
H63 C17 3.2435 no .
H63 C34 3.4420 no .
H63 C35 3.4223 no .
H63 H4 3.4974 no .
H63 H17 3.0854 no .
H63 H45 3.5842 no 4_565
H63 H53B 3.4814 no 4_565
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 N1 C3 9.343(12) no . . .
S1 Fe1 N1 C3 -170.657(12) no . . 2_555
N1 Fe1 S1 C1 -9.127(17) no . . .
S1 Fe1 C41 N4 55.432(12) no . . .
S1 Fe1 C41 N4 -124.568(12) no . . 2_555
C41 Fe1 S1 C1 170.873(17) no . . .
S1 Fe1 N1 C3 -170.657(12) no 2_555 . .
S1 Fe1 N1 C3 9.343(12) no 2_555 . 2_555
N1 Fe1 S1 C1 -9.127(17) no . 2_555 2_555
S1 Fe1 C41 N4 -124.568(12) no 2_555 . .
S1 Fe1 C41 N4 55.432(12) no 2_555 . 2_555
C41 Fe1 S1 C1 170.873(17) no . 2_555 2_555
Fe1 S1 C1 N2 -173.89(12) no . . .
Fe1 S1 C1 C3 9.60(11) no . . .
Fe1 N1 C3 C1 -5.07(15) no . . .
Fe1 N1 C3 C4 179.30(9) no . . .
Fe1 N1 C3 C1 -5.07(15) no . 2_555 2_555
Fe1 N1 C3 C4 179.30(9) no . 2_555 2_555
C3 N1 C3 C1 174.93(11) no . 2_555 2_555
C3 N1 C3 C4 -0.70(18) no . 2_555 2_555
C3 N1 C3 C1 174.93(11) no 2_555 . .
C3 N1 C3 C4 -0.70(18) no 2_555 . .
C1 N2 C6 C7 93.90(18) no . . .
C1 N2 C6 C11 -90.66(19) no . . .
C6 N2 C1 S1 -9.2(3) no . . .
C6 N2 C1 C3 167.29(13) no . . .
C41 N4 C42 C42 1.1(2) no . . 2_555
C42 N4 C41 Fe1 179.59(11) no . . .
C42 N4 C41 N4 -0.41(15) no . . 2_555
C41 N4 C43 C44 70.9(2) no . . .
C41 N4 C43 C48 -111.19(16) no . . .
C43 N4 C41 Fe1 2.1(2) no . . .
C43 N4 C41 N4 -177.92(14) no . . 2_555
C42 N4 C43 C44 -106.3(2) no . . .
C42 N4 C43 C48 71.6(3) no . . .
C43 N4 C42 C42 178.69(15) no . . 2_555
S1 C1 C3 N1 -4.35(19) no . . .
S1 C1 C3 C4 171.29(10) no . . .
N2 C1 C3 N1 178.82(14) no . . .
N2 C1 C3 C4 -5.5(3) no . . .
N1 C3 C4 C5 1.4(3) no . . .
C1 C3 C4 C5 -174.03(14) no . . .
C3 C4 C5 C4 -0.7(2) no . . 2_555
N2 C6 C7 C8 174.90(14) no . . .
N2 C6 C7 C25 -3.7(3) no . . .
N2 C6 C11 C10 -174.69(14) no . . .
N2 C6 C11 C12 3.5(3) no . . .
C7 C6 C11 C10 0.8(3) no . . .
C7 C6 C11 C12 179.02(15) no . . .
C11 C6 C7 C8 -0.4(3) no . . .
C11 C6 C7 C25 -179.03(15) no . . .
C6 C7 C8 C9 -0.4(3) no . . .
C6 C7 C25 C26 -146.78(16) no . . .
C6 C7 C25 C32 85.3(2) no . . .
C8 C7 C25 C26 34.6(3) no . . .
C8 C7 C25 C32 -93.3(2) no . . .
C25 C7 C8 C9 178.29(15) no . . .
C7 C8 C9 C10 0.6(3) no . . .
C7 C8 C9 C38 178.08(16) no . . .
C8 C9 C10 C11 -0.1(3) no . . .
C8 C9 C38 C39 32.6(3) no . . .
C8 C9 C38 C40 -94.7(2) no . . .
C10 C9 C38 C39 -149.91(18) no . . .
C10 C9 C38 C40 82.7(3) no . . .
C38 C9 C10 C11 -177.69(17) no . . .
C9 C10 C11 C6 -0.6(3) no . . .
C9 C10 C11 C12 -178.74(17) no . . .
C6 C11 C12 C13 -65.4(3) no . . .
C6 C11 C12 C19 166.80(15) no . . .
C10 C11 C12 C13 112.74(19) no . . .
C10 C11 C12 C19 -15.1(3) no . . .
C11 C12 C13 C14 147.04(17) no . . .
C11 C12 C13 C18 -33.5(3) no . . .
C11 C12 C19 C20 105.68(19) no . . .
C11 C12 C19 C24 -73.0(3) no . . .
C13 C12 C19 C20 -21.7(3) no . . .
C13 C12 C19 C24 159.60(16) no . . .
C19 C12 C13 C14 -85.4(3) no . . .
C19 C12 C13 C18 94.05(19) no . . .
C12 C13 C14 C15 -179.39(17) no . . .
C12 C13 C18 C17 179.62(17) no . . .
C14 C13 C18 C17 -1.0(4) no . . .
C18 C13 C14 C15 1.2(4) no . . .
C13 C14 C15 C16 -0.5(4) no . . .
C14 C15 C16 C17 -0.4(4) no . . .
C15 C16 C17 C18 0.6(4) no . . .
C16 C17 C18 C13 0.1(4) no . . .
C12 C19 C20 C21 -177.47(17) no . . .
C12 C19 C24 C23 177.65(17) no . . .
C20 C19 C24 C23 -1.1(3) no . . .
C24 C19 C20 C21 1.2(3) no . . .
C19 C20 C21 C22 -0.7(4) no . . .
C20 C21 C22 C23 -0.0(4) no . . .
C21 C22 C23 C24 0.1(4) no . . .
C22 C23 C24 C19 0.4(4) no . . .
C7 C25 C26 C27 64.0(3) no . . .
C7 C25 C26 C31 -114.9(2) no . . .
C7 C25 C32 C33 37.5(3) no . . .
C7 C25 C32 C37 -145.31(16) no . . .
C26 C25 C32 C33 -89.7(2) no . . .
C26 C25 C32 C37 87.5(3) no . . .
C32 C25 C26 C27 -168.09(18) no . . .
C32 C25 C26 C31 13.1(3) no . . .
C25 C26 C27 C28 -178.4(2) no . . .
C25 C26 C31 C30 178.3(2) no . . .
C27 C26 C31 C30 -0.5(4) no . . .
C31 C26 C27 C28 0.5(4) no . . .
C26 C27 C28 C29 -0.3(5) no . . .
C27 C28 C29 C30 0.0(5) no . . .
C28 C29 C30 C31 -0.0(5) no . . .
C29 C30 C31 C26 0.3(4) no . . .
C25 C32 C33 C34 177.64(15) no . . .
C25 C32 C37 C36 -177.23(15) no . . .
C33 C32 C37 C36 0.1(3) no . . .
C37 C32 C33 C34 0.3(3) no . . .
C32 C33 C34 C35 -0.2(3) no . . .
C33 C34 C35 C36 -0.4(4) no . . .
C34 C35 C36 C37 0.8(4) no . . .
C35 C36 C37 C32 -0.7(4) no . . .
N4 C42 C42 N4 -1.3(3) no . 2_555 2_555
N4 C43 C44 C45 177.30(13) no . . .
N4 C43 C44 C52 1.3(3) no . . .
N4 C43 C48 C47 -175.99(13) no . . .
N4 C43 C48 C49 3.5(3) no . . .
C44 C43 C48 C47 1.8(3) no . . .
C44 C43 C48 C49 -178.74(15) no . . .
C48 C43 C44 C45 -0.5(3) no . . .
C48 C43 C44 C52 -176.43(15) no . . .
C43 C44 C45 C46 -1.0(3) no . . .
C43 C44 C52 C53 -133.24(16) no . . .
C43 C44 C52 C54 103.23(18) no . . .
C45 C44 C52 C53 50.8(3) no . . .
C45 C44 C52 C54 -72.7(2) no . . .
C52 C44 C45 C46 175.12(16) no . . .
C44 C45 C46 C47 1.2(3) no . . .
C45 C46 C47 C48 0.2(4) no . . .
C46 C47 C48 C43 -1.7(3) no . . .
C46 C47 C48 C49 178.85(17) no . . .
C43 C48 C49 C50 136.27(18) no . . .
C43 C48 C49 C51 -101.4(2) no . . .
C47 C48 C49 C50 -44.3(3) no . . .
C47 C48 C49 C51 78.1(3) no . . .
C55 C56 C57 C56 -159.1(11) no . . 2_556
C59 C58 C63 C62 -1.6(7) no . . .
C63 C58 C59 C60 0.5(7) no . . .
C58 C59 C60 C61 0.3(7) no . . .
C59 C60 C61 C62 0.0(6) no . . .
C60 C61 C62 C63 -1.0(5) no . . .
C61 C62 C63 C58 1.7(5) no . . .
