#------------------------------------------------------------------------------
#$Date: 2022-07-27 05:08:08 +0300 (Wed, 27 Jul 2022) $
#$Revision: 276958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/41/2244135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244135
loop_
_publ_author_name
'Petrenko, Yuliia P.'
'Bibik, Yurii S.'
'Khomenko, Dmytro M.'
'Doroshchuk, Roman O.'
'Gural'skiy, Il`ya A.'
'Shova, Sergiu'
'Lampeka, Rostyslav D.'
'Raspertova, Ilona V.'
_publ_section_title
;
 Synthesis and crystal structure of hydrated
 μ-oxalato-bis{bis[3-methyl-5-(pyridin-2-yl)-1H-1,2,4-triazole]iron(II)}
 bis(toluenesulfonate) 2.75-hydrate
;
_journal_coeditor_code           VM2269
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022007460
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Fe2 (C2 O4) (C8 H8 N4)4] (C7 H7 O3 S1)2, 2.75H2 O'
_chemical_formula_moiety
'C34 H32 Fe2 N16 O4 2+, 2(C7 H7 O3 S -), 2.75(H2 O)'
_chemical_formula_sum            'C48 H51.5 Fe2 N16 O12.75 S2'
_chemical_formula_weight         1232.37
_chemical_name_systematic
'μ-Oxalato-κ⁴O¹,O²:O^1'^,O^2'^-bis{bis[3-methyl-5-(pyridin-2-yl)-1H-1,2,4-triazole-κ²N⁴,N⁵]iron(II)} bis(toluenesulfonate) 2.75-hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                96.736(4)
_cell_angle_beta                 101.490(4)
_cell_angle_gamma                95.216(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9635(4)
_cell_length_b                   14.4905(6)
_cell_length_c                   20.1131(8)
_cell_measurement_reflns_used    5996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2330
_cell_measurement_theta_min      1.9810
_cell_volume                     2806.5(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20140
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             1275
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+1.2466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                7117
_reflns_number_total             9886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vm2269sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C48 H51.50 Fe2 N16 O12.75 S2'
_cod_database_code               2244135
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.06627(5) 0.33384(3) 0.24663(2) 0.04095(15) Uani d 1 . .
Fe Fe2 0.46059(5) 0.63703(3) 0.25705(2) 0.04295(15) Uani d 1 . .
O O1 0.1636(2) 0.46283(16) 0.31108(11) 0.0477(6) Uani d 1 . .
O O2 0.2035(3) 0.38999(16) 0.18929(11) 0.0485(6) Uani d 1 . .
O O3 0.3255(3) 0.58058(16) 0.31534(11) 0.0505(6) Uani d 1 . .
O O4 0.3654(3) 0.50805(16) 0.19378(11) 0.0487(6) Uani d 1 . .
N N1 -0.1150(3) 0.38744(19) 0.18860(13) 0.0445(7) Uani d 1 . .
N N2 -0.0855(3) 0.3172(2) 0.30813(13) 0.0451(7) Uani d 1 . .
N N3 -0.2364(3) 0.2948(2) 0.36995(14) 0.0553(8) Uani d 1 . .
H H3 -0.271736 0.279820 0.403417 0.066 Uiso calc 1 . .
N N4 -0.3071(3) 0.3274(2) 0.31482(15) 0.0540(8) Uani d 1 . .
N N5 0.2127(3) 0.2521(2) 0.30396(13) 0.0462(7) Uani d 1 . .
N N6 0.0155(3) 0.19564(19) 0.18814(13) 0.0440(7) Uani d 1 . .
N N7 -0.0330(4) 0.0583(2) 0.13003(17) 0.0922(14) Uani d 1 . .
H H7 -0.071277 0.014005 0.097691 0.111 Uiso calc 1 . .
N N8 0.0632(4) 0.0470(2) 0.18557(17) 0.0848(13) Uani d 1 . .
N N9 0.3081(3) 0.7159(2) 0.19942(14) 0.0507(8) Uani d 1 . .
N N10 0.5106(3) 0.77723(19) 0.31263(13) 0.0432(7) Uani d 1 . .
N N11 0.5722(3) 0.9187(2) 0.36334(15) 0.0597(9) Uani d 1 . .
H H11 0.615093 0.965062 0.392887 0.072 Uiso calc 1 . .
N N12 0.4736(4) 0.9271(2) 0.30800(16) 0.0621(9) Uani d 1 . .
N N13 0.6489(3) 0.58921(19) 0.31364(13) 0.0455(7) Uani d 1 . .
N N14 0.6070(3) 0.65457(19) 0.19219(13) 0.0445(7) Uani d 1 . .
N N15 0.7518(3) 0.6810(2) 0.12811(14) 0.0543(8) Uani d 1 . .
H H15 0.783958 0.695836 0.093650 0.065 Uiso calc 1 . .
N N16 0.8289(3) 0.6538(2) 0.18426(14) 0.0529(8) Uani d 1 . .
C C1 0.2527(4) 0.5063(2) 0.28770(16) 0.0386(8) Uani d 1 . .
C C2 0.2758(3) 0.4641(2) 0.21719(16) 0.0374(8) Uani d 1 . .
C C3 -0.1234(4) 0.4204(3) 0.12807(18) 0.0589(11) Uani d 1 . .
H H3A -0.043788 0.429579 0.110984 0.071 Uiso calc 1 . .
C C4 -0.2462(5) 0.4407(3) 0.0907(2) 0.0667(12) Uani d 1 . .
H H4 -0.249256 0.462694 0.048877 0.080 Uiso calc 1 . .
C C5 -0.3627(5) 0.4285(3) 0.1156(2) 0.0702(13) Uani d 1 . .
H H5 -0.446072 0.441986 0.090806 0.084 Uiso calc 1 . .
C C6 -0.3568(4) 0.3958(3) 0.17799(19) 0.0575(10) Uani d 1 . .
H H6 -0.435366 0.387506 0.196046 0.069 Uiso calc 1 . .
C C7 -0.2312(4) 0.3760(2) 0.21249(16) 0.0427(8) Uani d 1 . .
C C8 -0.2112(4) 0.3405(2) 0.27900(16) 0.0421(8) Uani d 1 . .
C C9 -0.1053(4) 0.2887(3) 0.36643(17) 0.0503(9) Uani d 1 . .
C C10 -0.0023(4) 0.2548(4) 0.4192(2) 0.0807(14) Uani d 1 . .
H H10A 0.024759 0.197175 0.400311 0.121 Uiso calc 1 . .
H H10B -0.042144 0.244484 0.457843 0.121 Uiso calc 1 . .
H H10C 0.077127 0.300738 0.433744 0.121 Uiso calc 1 . .
C C11 0.3084(4) 0.2830(3) 0.36143(18) 0.0577(10) Uani d 1 . .
H H11A 0.326791 0.347058 0.375872 0.069 Uiso calc 1 . .
C C12 0.3799(4) 0.2239(3) 0.3996(2) 0.0659(12) Uani d 1 . .
H H12 0.446270 0.247802 0.438745 0.079 Uiso calc 1 . .
C C13 0.3528(4) 0.1295(3) 0.3796(2) 0.0704(13) Uani d 1 . .
H H13 0.398179 0.088386 0.405802 0.084 Uiso calc 1 . .
C C14 0.2570(4) 0.0956(3) 0.31978(18) 0.0625(11) Uani d 1 . .
H H14 0.237582 0.031753 0.304686 0.075 Uiso calc 1 . .
C C15 0.1912(4) 0.1594(3) 0.28328(17) 0.0463(9) Uani d 1 . .
C C16 0.0893(4) 0.1317(3) 0.21895(17) 0.0491(9) Uani d 1 . .
C C17 -0.0606(4) 0.1457(3) 0.13178(19) 0.0617(11) Uani d 1 . .
C C18 -0.1622(5) 0.1779(3) 0.0775(2) 0.0832(15) Uani d 1 . .
H H18A -0.235851 0.200596 0.096682 0.125 Uiso calc 1 . .
H H18B -0.198935 0.126680 0.041786 0.125 Uiso calc 1 . .
H H18C -0.117722 0.227346 0.058849 0.125 Uiso calc 1 . .
C C19 0.2082(4) 0.6836(3) 0.14435(19) 0.0642(11) Uani d 1 . .
H H19 0.188657 0.619209 0.131749 0.077 Uiso calc 1 . .
C C20 0.1332(4) 0.7406(4) 0.1055(2) 0.0755(14) Uani d 1 . .
H H20 0.063650 0.715303 0.067988 0.091 Uiso calc 1 . .
C C21 0.1627(5) 0.8348(4) 0.1230(2) 0.0803(15) Uani d 1 . .
H H21 0.114664 0.874722 0.096693 0.096 Uiso calc 1 . .
C C22 0.2640(5) 0.8712(3) 0.17987(19) 0.0702(13) Uani d 1 . .
H H22 0.284770 0.935471 0.192785 0.084 Uiso calc 1 . .
C C23 0.3334(4) 0.8092(3) 0.21697(17) 0.0501(9) Uani d 1 . .
C C24 0.4396(4) 0.8401(3) 0.27894(17) 0.0485(9) Uani d 1 . .
C C25 0.5944(4) 0.8301(3) 0.36629(17) 0.0487(9) Uani d 1 . .
C C26 0.6950(4) 0.8004(3) 0.42185(18) 0.0677(12) Uani d 1 . .
H H26A 0.650605 0.751460 0.440960 0.102 Uiso calc 1 . .
H H26B 0.729815 0.852738 0.456919 0.102 Uiso calc 1 . .
H H26C 0.769906 0.777834 0.403759 0.102 Uiso calc 1 . .
C C27 0.6645(4) 0.5565(3) 0.37394(18) 0.0592(11) Uani d 1 . .
H H27 0.586820 0.544259 0.392017 0.071 Uiso calc 1 . .
C C28 0.7898(5) 0.5401(3) 0.4102(2) 0.0684(12) Uani d 1 . .
H H28 0.796418 0.518366 0.452334 0.082 Uiso calc 1 . .
C C29 0.9047(5) 0.5560(3) 0.3841(2) 0.0702(12) Uani d 1 . .
H H29 0.990504 0.545042 0.407988 0.084 Uiso calc 1 . .
C C30 0.8916(4) 0.5886(3) 0.32143(19) 0.0594(11) Uani d 1 . .
H H30 0.968095 0.599935 0.302321 0.071 Uiso calc 1 . .
C C31 0.7626(4) 0.6039(2) 0.28800(16) 0.0436(8) Uani d 1 . .
C C32 0.7366(4) 0.6382(2) 0.22115(16) 0.0429(8) Uani d 1 . .
C C33 0.6205(4) 0.6820(3) 0.13259(17) 0.0515(10) Uani d 1 . .
C C34 0.5110(4) 0.7077(3) 0.07895(18) 0.0773(14) Uani d 1 . .
H H34A 0.486349 0.768028 0.093915 0.116 Uiso calc 1 . .
H H34B 0.431515 0.661919 0.070729 0.116 Uiso calc 1 . .
H H34C 0.544165 0.709851 0.037429 0.116 Uiso calc 1 . .
S S1 0.19815(11) 0.15158(8) -0.01003(5) 0.0625(3) Uani d 1 . .
O O5 0.1921(3) 0.25052(19) -0.00942(11) 0.0669(8) Uani d 1 . .
O O6 0.2457(4) 0.1123(2) -0.06992(14) 0.1116(13) Uani d 1 . .
O O7 0.0732(4) 0.1004(3) -0.0048(2) 0.1409(18) Uani d 1 . .
C C35 0.3234(4) 0.1378(3) 0.06207(17) 0.0470(9) Uani d 1 . .
C C36 0.3414(4) 0.1958(3) 0.12319(18) 0.0534(10) Uani d 1 . .
H H36 0.287580 0.244558 0.126915 0.064 Uiso calc 1 . .
C C37 0.4393(4) 0.1816(3) 0.17913(18) 0.0566(10) Uani d 1 . .
H H37 0.450062 0.221047 0.220260 0.068 Uiso calc 1 . .
C C38 0.5207(4) 0.1109(3) 0.1753(2) 0.0596(11) Uani d 1 . .
C C39 0.5008(5) 0.0528(3) 0.1146(2) 0.0840(15) Uani d 1 . .
H H39 0.554298 0.003751 0.111059 0.101 Uiso calc 1 . .
C C40 0.4026(5) 0.0656(3) 0.0582(2) 0.0755(13) Uani d 1 . .
H H40 0.390360 0.024997 0.017557 0.091 Uiso calc 1 . .
C C41 0.6316(5) 0.0972(3) 0.2360(2) 0.0912(16) Uani d 1 . .
H H41A 0.718786 0.127442 0.231879 0.137 Uiso calc 1 . .
H H41B 0.637337 0.031548 0.236750 0.137 Uiso calc 1 . .
H H41C 0.608687 0.123984 0.277673 0.137 Uiso calc 1 . .
S S2 0.30295(10) 0.86078(7) 0.49751(4) 0.0531(3) Uani d 1 . .
O O8 0.4317(3) 0.8827(3) 0.47784(15) 0.0979(12) Uani d 1 . .
O O9 0.2802(3) 0.9233(2) 0.55456(13) 0.0826(9) Uani d 1 . .
O O10 0.2837(3) 0.76442(18) 0.51006(11) 0.0620(7) Uani d 1 . .
C C42 0.1701(4) 0.8707(2) 0.42682(17) 0.0451(9) Uani d 1 . .
C C43 0.0828(4) 0.9383(3) 0.4305(2) 0.0641(11) Uani d 1 . .
H H43 0.092198 0.979305 0.470797 0.077 Uiso calc 1 . .
C C44 -0.0196(4) 0.9454(3) 0.3740(2) 0.0705(12) Uani d 1 . .
H H44 -0.078646 0.991101 0.376928 0.085 Uiso calc 1 . .
C C45 -0.0353(4) 0.8857(3) 0.3134(2) 0.0570(10) Uani d 1 . .
C C46 0.0549(4) 0.8200(3) 0.31052(18) 0.0561(10) Uani d 1 . .
H H46 0.047203 0.779862 0.269950 0.067 Uiso calc 1 . .
C C47 0.1565(4) 0.8119(3) 0.36615(17) 0.0529(10) Uani d 1 . .
H H47 0.216238 0.766700 0.362861 0.063 Uiso calc 1 . .
C C48 -0.1485(5) 0.8935(3) 0.2527(2) 0.0843(15) Uani d 1 . .
H H48A -0.121972 0.869788 0.211156 0.126 Uiso calc 1 . .
H H48B -0.163294 0.957970 0.251877 0.126 Uiso calc 1 . .
H H48C -0.232041 0.857815 0.256327 0.126 Uiso calc 1 . .
O O1W -0.018(2) 0.4596(12) -0.0131(10) 0.159(7) Uiso d 0.25 A -1
H H1WA -0.026571 0.516586 -0.000700 0.239 Uiso d 0.25 A -1
H H1WB 0.065089 0.453836 0.003990 0.239 Uiso d 0.25 A -1
O O2W 0.2693(5) 0.4417(2) 0.04606(14) 0.1319(16) Uani d 1 . .
H H2WA 0.302346 0.458579 0.088428 0.198 Uiso d 1 . .
H H2WB 0.249386 0.382599 0.033148 0.198 Uiso d 1 . .
O O4W 0.2661(6) 0.5760(3) 0.45735(18) 0.1135(19) Uani d 0.75 B 1
H H4WA 0.264626 0.557925 0.414491 0.170 Uiso d 0.75 B 1
H H4WB 0.272806 0.635525 0.470971 0.170 Uiso d 0.75 B 1
O O5W 0.4606(9) 0.4449(5) 0.4825(4) 0.136(3) Uiso d 0.5 C -1
H H5WA 0.536786 0.439800 0.510473 0.205 Uiso d 0.5 C -1
H H5WB 0.458166 0.499590 0.469693 0.205 Uiso d 0.5 C -1
O O3W 0.3943(15) 0.6210(10) 0.4573(6) 0.094(4) Uiso d 0.25 D 2
H H3WA 0.376336 0.611397 0.413001 0.141 Uiso d 0.25 D 2
H H3WB 0.362126 0.671997 0.469671 0.141 Uiso d 0.25 D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 N1 . . 98.95(10) ?
O1 Fe1 N5 . . 91.45(10) ?
O2 Fe1 O1 . . 76.88(8) ?
O2 Fe1 N1 . . 94.10(10) ?
O2 Fe1 N2 . . 163.77(10) ?
O2 Fe1 N5 . . 96.26(10) ?
O2 Fe1 N6 . . 97.91(10) ?
N2 Fe1 O1 . . 91.45(10) ?
N2 Fe1 N1 . . 76.39(10) ?
N2 Fe1 N5 . . 95.26(10) ?
N2 Fe1 N6 . . 95.76(11) ?
N5 Fe1 N1 . . 166.75(11) ?
N6 Fe1 O1 . . 167.01(10) ?
N6 Fe1 N1 . . 93.25(10) ?
N6 Fe1 N5 . . 77.17(10) ?
O3 Fe2 O4 . . 77.01(8) ?
O3 Fe2 N9 . . 95.46(10) ?
O3 Fe2 N10 . . 99.08(9) ?
O3 Fe2 N13 . . 96.09(10) ?
O3 Fe2 N14 . . 164.19(10) ?
O4 Fe2 N9 . . 90.81(10) ?
O4 Fe2 N10 . . 166.87(10) ?
O4 Fe2 N13 . . 100.13(10) ?
O4 Fe2 N14 . . 90.65(9) ?
N10 Fe2 N9 . . 76.99(11) ?
N10 Fe2 N13 . . 92.72(10) ?
N13 Fe2 N9 . . 165.61(11) ?
N14 Fe2 N9 . . 94.55(10) ?
N14 Fe2 N10 . . 95.07(10) ?
N14 Fe2 N13 . . 76.15(10) ?
C1 O1 Fe1 . . 113.9(2) ?
C2 O2 Fe1 . . 115.3(2) ?
C1 O3 Fe2 . . 115.4(2) ?
C2 O4 Fe2 . . 114.1(2) ?
C3 N1 Fe1 . . 126.0(3) ?
C7 N1 Fe1 . . 115.9(2) ?
C7 N1 C3 . . 117.7(3) ?
C8 N2 Fe1 . . 113.6(2) ?
C9 N2 Fe1 . . 142.8(2) ?
C9 N2 C8 . . 103.6(3) ?
N4 N3 H3 . . 124.0 ?
C9 N3 H3 . . 124.0 ?
C9 N3 N4 . . 112.1(3) ?
C8 N4 N3 . . 101.7(3) ?
C11 N5 Fe1 . . 127.1(3) ?
C15 N5 Fe1 . . 115.0(2) ?
C15 N5 C11 . . 117.3(3) ?
C16 N6 Fe1 . . 111.9(2) ?
C17 N6 Fe1 . . 144.8(2) ?
C17 N6 C16 . . 103.3(3) ?
N8 N7 H7 . . 124.2 ?
C17 N7 H7 . . 124.2 ?
C17 N7 N8 . . 111.6(3) ?
C16 N8 N7 . . 101.8(3) ?
C19 N9 Fe2 . . 128.0(3) ?
C19 N9 C23 . . 117.1(3) ?
C23 N9 Fe2 . . 114.2(2) ?
C24 N10 Fe2 . . 111.8(2) ?
C25 N10 Fe2 . . 144.1(2) ?
C25 N10 C24 . . 103.8(3) ?
N12 N11 H11 . . 124.2 ?
C25 N11 H11 . . 124.2 ?
C25 N11 N12 . . 111.6(3) ?
C24 N12 N11 . . 102.2(3) ?
C27 N13 Fe2 . . 126.7(3) ?
C27 N13 C31 . . 117.1(3) ?
C31 N13 Fe2 . . 115.8(2) ?
C32 N14 Fe2 . . 113.6(2) ?
C33 N14 Fe2 . . 142.5(3) ?
C33 N14 C32 . . 103.7(3) ?
N16 N15 H15 . . 124.0 ?
C33 N15 H15 . . 124.0 ?
C33 N15 N16 . . 112.0(3) ?
C32 N16 N15 . . 101.7(3) ?
O1 C1 O3 . . 126.5(3) ?
O1 C1 C2 . . 116.8(3) ?
O3 C1 C2 . . 116.6(3) ?
O2 C2 O4 . . 126.3(3) ?
O2 C2 C1 . . 117.0(3) ?
O4 C2 C1 . . 116.7(3) ?
N1 C3 H3A . . 119.0 ?
N1 C3 C4 . . 122.1(4) ?
C4 C3 H3A . . 119.0 ?
C3 C4 H4 . . 120.3 ?
C5 C4 C3 . . 119.4(4) ?
C5 C4 H4 . . 120.3 ?
C4 C5 H5 . . 120.1 ?
C4 C5 C6 . . 119.8(4) ?
C6 C5 H5 . . 120.1 ?
C5 C6 H6 . . 121.0 ?
C7 C6 C5 . . 118.0(4) ?
C7 C6 H6 . . 121.0 ?
N1 C7 C6 . . 123.1(3) ?
N1 C7 C8 . . 113.6(3) ?
C6 C7 C8 . . 123.4(3) ?
N2 C8 C7 . . 120.0(3) ?
N4 C8 N2 . . 114.5(3) ?
N4 C8 C7 . . 125.5(3) ?
N2 C9 C10 . . 127.2(3) ?
N3 C9 N2 . . 108.2(3) ?
N3 C9 C10 . . 124.5(3) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N5 C11 H11A . . 118.7 ?
N5 C11 C12 . . 122.7(4) ?
C12 C11 H11A . . 118.7 ?
C11 C12 H12 . . 120.3 ?
C13 C12 C11 . . 119.4(4) ?
C13 C12 H12 . . 120.3 ?
C12 C13 H13 . . 120.4 ?
C12 C13 C14 . . 119.2(4) ?
C14 C13 H13 . . 120.4 ?
C13 C14 H14 . . 120.9 ?
C15 C14 C13 . . 118.1(4) ?
C15 C14 H14 . . 120.9 ?
N5 C15 C14 . . 123.2(3) ?
N5 C15 C16 . . 114.0(3) ?
C14 C15 C16 . . 122.8(3) ?
N6 C16 C15 . . 121.1(3) ?
N8 C16 N6 . . 114.5(3) ?
N8 C16 C15 . . 124.4(3) ?
N6 C17 C18 . . 128.1(4) ?
N7 C17 N6 . . 108.8(3) ?
N7 C17 C18 . . 123.1(4) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N9 C19 H19 . . 118.3 ?
N9 C19 C20 . . 123.4(4) ?
C20 C19 H19 . . 118.3 ?
C19 C20 H20 . . 120.7 ?
C21 C20 C19 . . 118.6(4) ?
C21 C20 H20 . . 120.7 ?
C20 C21 H21 . . 120.0 ?
C20 C21 C22 . . 119.9(4) ?
C22 C21 H21 . . 120.0 ?
C21 C22 H22 . . 121.0 ?
C21 C22 C23 . . 118.0(4) ?
C23 C22 H22 . . 121.0 ?
N9 C23 C22 . . 122.9(4) ?
N9 C23 C24 . . 114.7(3) ?
C22 C23 C24 . . 122.4(4) ?
N10 C24 C23 . . 120.9(3) ?
N12 C24 N10 . . 114.2(3) ?
N12 C24 C23 . . 124.9(3) ?
N10 C25 C26 . . 128.6(3) ?
N11 C25 N10 . . 108.2(3) ?
N11 C25 C26 . . 123.2(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N13 C27 H27 . . 118.5 ?
N13 C27 C28 . . 123.0(4) ?
C28 C27 H27 . . 118.5 ?
C27 C28 H28 . . 120.3 ?
C29 C28 C27 . . 119.5(4) ?
C29 C28 H28 . . 120.3 ?
C28 C29 H29 . . 120.6 ?
C28 C29 C30 . . 118.9(4) ?
C30 C29 H29 . . 120.6 ?
C29 C30 H30 . . 120.8 ?
C31 C30 C29 . . 118.5(4) ?
C31 C30 H30 . . 120.8 ?
N13 C31 C30 . . 123.1(3) ?
N13 C31 C32 . . 113.9(3) ?
C30 C31 C32 . . 123.1(3) ?
N14 C32 C31 . . 119.8(3) ?
N16 C32 N14 . . 114.6(3) ?
N16 C32 C31 . . 125.6(3) ?
N14 C33 C34 . . 127.4(4) ?
N15 C33 N14 . . 108.0(3) ?
N15 C33 C34 . . 124.6(3) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34B . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O5 S1 O6 . . 110.60(19) ?
O5 S1 C35 . . 106.93(17) ?
O6 S1 C35 . . 106.78(19) ?
O7 S1 O5 . . 114.3(2) ?
O7 S1 O6 . . 110.8(3) ?
O7 S1 C35 . . 106.96(18) ?
C36 C35 S1 . . 121.8(3) ?
C40 C35 S1 . . 119.4(3) ?
C40 C35 C36 . . 118.8(3) ?
C35 C36 H36 . . 120.0 ?
C35 C36 C37 . . 120.1(3) ?
C37 C36 H36 . . 120.0 ?
C36 C37 H37 . . 119.3 ?
C38 C37 C36 . . 121.4(4) ?
C38 C37 H37 . . 119.3 ?
C37 C38 C39 . . 118.1(4) ?
C37 C38 C41 . . 121.5(4) ?
C39 C38 C41 . . 120.4(4) ?
C38 C39 H39 . . 119.4 ?
C38 C39 C40 . . 121.2(4) ?
C40 C39 H39 . . 119.4 ?
C35 C40 C39 . . 120.4(4) ?
C35 C40 H40 . . 119.8 ?
C39 C40 H40 . . 119.8 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
O8 S2 O9 . . 114.8(2) ?
O8 S2 O10 . . 111.9(2) ?
O8 S2 C42 . . 107.17(16) ?
O9 S2 O10 . . 110.33(16) ?
O9 S2 C42 . . 106.35(17) ?
O10 S2 C42 . . 105.76(17) ?
C43 C42 S2 . . 121.0(3) ?
C43 C42 C47 . . 119.2(3) ?
C47 C42 S2 . . 119.7(3) ?
C42 C43 H43 . . 120.1 ?
C42 C43 C44 . . 119.9(4) ?
C44 C43 H43 . . 120.1 ?
C43 C44 H44 . . 119.4 ?
C45 C44 C43 . . 121.2(4) ?
C45 C44 H44 . . 119.4 ?
C44 C45 C48 . . 120.5(4) ?
C46 C45 C44 . . 117.9(4) ?
C46 C45 C48 . . 121.6(4) ?
C45 C46 H46 . . 119.2 ?
C45 C46 C47 . . 121.6(4) ?
C47 C46 H46 . . 119.2 ?
C42 C47 H47 . . 119.9 ?
C46 C47 C42 . . 120.3(3) ?
C46 C47 H47 . . 119.9 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48B . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
H1WA O1W H1WB . . 104.5 ?
H2WA O2W H2WB . . 116.3 ?
H4WA O4W H4WB . . 117.9 ?
H5WA O5W H5WB . . 112.9 ?
H3WA O3W H3WB . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 2.171(2) yes
Fe1 O2 . 2.123(2) yes
Fe1 N1 . 2.203(3) yes
Fe1 N2 . 2.150(3) yes
Fe1 N5 . 2.197(3) yes
Fe1 N6 . 2.162(3) yes
Fe2 O3 . 2.123(2) yes
Fe2 O4 . 2.157(2) yes
Fe2 N9 . 2.209(3) yes
Fe2 N10 . 2.165(3) yes
Fe2 N13 . 2.206(3) yes
Fe2 N14 . 2.159(3) yes
O1 C1 . 1.241(4) ?
O2 C2 . 1.243(4) ?
O3 C1 . 1.245(4) ?
O4 C2 . 1.249(4) ?
N1 C3 . 1.349(4) ?
N1 C7 . 1.343(4) ?
N2 C8 . 1.363(4) ?
N2 C9 . 1.333(4) ?
N3 H3 . 0.8600 ?
N3 N4 . 1.350(4) ?
N3 C9 . 1.332(4) ?
N4 C8 . 1.320(4) ?
N5 C11 . 1.344(4) ?
N5 C15 . 1.344(4) ?
N6 C16 . 1.364(4) ?
N6 C17 . 1.323(4) ?
N7 H7 . 0.8600 ?
N7 N8 . 1.356(4) ?
N7 C17 . 1.318(5) ?
N8 C16 . 1.305(4) ?
N9 C19 . 1.338(4) ?
N9 C23 . 1.344(4) ?
N10 C24 . 1.365(4) ?
N10 C25 . 1.334(4) ?
N11 H11 . 0.8600 ?
N11 N12 . 1.355(4) ?
N11 C25 . 1.329(4) ?
N12 C24 . 1.309(4) ?
N13 C27 . 1.339(4) ?
N13 C31 . 1.345(4) ?
N14 C32 . 1.361(4) ?
N14 C33 . 1.334(4) ?
N15 H15 . 0.8600 ?
N15 N16 . 1.354(4) ?
N15 C33 . 1.331(4) ?
N16 C32 . 1.312(4) ?
C1 C2 . 1.546(4) ?
C3 H3A . 0.9300 ?
C3 C4 . 1.379(5) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.357(6) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.385(5) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.377(5) ?
C7 C8 . 1.472(4) ?
C9 C10 . 1.484(5) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9300 ?
C11 C12 . 1.370(5) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.366(6) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.384(5) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.378(5) ?
C15 C16 . 1.465(5) ?
C17 C18 . 1.483(5) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19 . 0.9300 ?
C19 C20 . 1.372(5) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.359(6) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.381(6) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.381(5) ?
C23 C24 . 1.460(5) ?
C25 C26 . 1.478(5) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27 . 0.9300 ?
C27 C28 . 1.371(5) ?
C28 H28 . 0.9300 ?
C28 C29 . 1.364(6) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.384(5) ?
C30 H30 . 0.9300 ?
C30 C31 . 1.377(5) ?
C31 C32 . 1.471(4) ?
C33 C34 . 1.481(5) ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
S1 O5 . 1.439(3) ?
S1 O6 . 1.454(3) ?
S1 O7 . 1.419(3) ?
S1 C35 . 1.758(4) ?
C35 C36 . 1.375(5) ?
C35 C40 . 1.371(5) ?
C36 H36 . 0.9300 ?
C36 C37 . 1.383(5) ?
C37 H37 . 0.9300 ?
C37 C38 . 1.368(5) ?
C38 C39 . 1.368(6) ?
C38 C41 . 1.520(5) ?
C39 H39 . 0.9300 ?
C39 C40 . 1.384(5) ?
C40 H40 . 0.9300 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
S2 O8 . 1.435(3) ?
S2 O9 . 1.444(3) ?
S2 O10 . 1.450(3) ?
S2 C42 . 1.768(4) ?
C42 C43 . 1.373(5) ?
C42 C47 . 1.379(5) ?
C43 H43 . 0.9300 ?
C43 C44 . 1.388(5) ?
C44 H44 . 0.9300 ?
C44 C45 . 1.381(5) ?
C45 C46 . 1.372(5) ?
C45 C48 . 1.512(5) ?
C46 H46 . 0.9300 ?
C46 C47 . 1.375(5) ?
C47 H47 . 0.9300 ?
C48 H48A . 0.9600 ?
C48 H48B . 0.9600 ?
C48 H48C . 0.9600 ?
O1W H1WA . 0.8500 ?
O1W H1WB . 0.8499 ?
O2W H2WA . 0.8482 ?
O2W H2WB . 0.8577 ?
O4W H4WA . 0.8679 ?
O4W H4WB . 0.8665 ?
O5W H5WA . 0.8651 ?
O5W H5WB . 0.8618 ?
O3W H3WA . 0.8642 ?
O3W H3WB . 0.8617 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3 O10 2_566 0.86 1.95 2.766(4) 159 yes
N7 H7 O6 2_555 0.86 2.34 3.064(5) 142 yes
N7 H7 O7 2_555 0.86 2.34 3.141(6) 154 yes
N11 H11 O9 2_676 0.86 1.92 2.769(4) 170 yes
N15 H15 O5 2_665 0.86 1.99 2.825(4) 163 yes
C4 H4 O2W 2_565 0.93 2.48 3.383(5) 165 yes
C11 H11A O5W 1_555 0.93 2.49 3.206(8) 134 yes
C28 H28 O4W 2_666 0.93 2.54 3.421(6) 159 yes
O2W H2WA O4 1_555 0.85 2.10 2.949(4) 174 yes
O2W H2WB O5 1_555 0.86 1.99 2.838(4) 172 yes
O4W H4WA O1 1_555 0.87 2.34 3.123(5) 150 yes
O4W H4WA O3 1_555 0.87 2.25 3.037(4) 151 yes
O4W H4WB O10 1_555 0.87 1.92 2.788(5) 174 yes
O5W H5WA O4W 2_666 0.86 1.98 2.810(11) 159 yes
O5W H5WB O4W 1_555 0.86 2.28 2.850(10) 123 yes
C13 H13 O8 2_666 0.93 2.57 3.256(5) 131 yes
C21 H21 O7 2_565 0.93 2.44 3.280(6) 150 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe1 O1 C1 O3 . . . . -178.1(3) ?
Fe1 O1 C1 C2 . . . . 1.9(4) ?
Fe1 O2 C2 O4 . . . . 178.1(3) ?
Fe1 O2 C2 C1 . . . . -2.0(4) ?
Fe1 N1 C3 C4 . . . . 171.0(3) ?
Fe1 N1 C7 C6 . . . . -172.4(3) ?
Fe1 N1 C7 C8 . . . . 7.7(4) ?
Fe1 N2 C8 N4 . . . . 177.6(2) ?
Fe1 N2 C8 C7 . . . . -1.8(4) ?
Fe1 N2 C9 N3 . . . . -176.9(3) ?
Fe1 N2 C9 C10 . . . . 2.6(7) ?
Fe1 N5 C11 C12 . . . . 169.2(3) ?
Fe1 N5 C15 C14 . . . . -168.8(3) ?
Fe1 N5 C15 C16 . . . . 10.1(4) ?
Fe1 N6 C16 N8 . . . . -179.6(3) ?
Fe1 N6 C16 C15 . . . . -1.2(4) ?
Fe1 N6 C17 N7 . . . . 179.3(3) ?
Fe1 N6 C17 C18 . . . . -0.8(8) ?
Fe2 O3 C1 O1 . . . . -177.3(3) ?
Fe2 O3 C1 C2 . . . . 2.7(4) ?
Fe2 O4 C2 O2 . . . . 177.4(3) ?
Fe2 O4 C2 C1 . . . . -2.5(3) ?
Fe2 N9 C19 C20 . . . . -168.9(3) ?
Fe2 N9 C23 C22 . . . . 169.3(3) ?
Fe2 N9 C23 C24 . . . . -11.2(4) ?
Fe2 N10 C24 N12 . . . . -175.3(3) ?
Fe2 N10 C24 C23 . . . . 6.1(4) ?
Fe2 N10 C25 N11 . . . . 172.5(3) ?
Fe2 N10 C25 C26 . . . . -8.4(7) ?
Fe2 N13 C27 C28 . . . . -170.8(3) ?
Fe2 N13 C31 C30 . . . . 172.0(3) ?
Fe2 N13 C31 C32 . . . . -7.7(4) ?
Fe2 N14 C32 N16 . . . . -176.2(2) ?
Fe2 N14 C32 C31 . . . . 5.1(4) ?
Fe2 N14 C33 N15 . . . . 174.8(3) ?
Fe2 N14 C33 C34 . . . . -6.4(7) ?
O1 C1 C2 O2 . . . . 0.0(4) ?
O1 C1 C2 O4 . . . . 179.9(3) ?
O3 C1 C2 O2 . . . . 180.0(3) ?
O3 C1 C2 O4 . . . . -0.1(4) ?
N1 C3 C4 C5 . . . . 0.7(6) ?
N1 C7 C8 N2 . . . . -4.0(5) ?
N1 C7 C8 N4 . . . . 176.7(3) ?
N3 N4 C8 N2 . . . . 0.6(4) ?
N3 N4 C8 C7 . . . . 179.9(3) ?
N4 N3 C9 N2 . . . . -0.1(4) ?
N4 N3 C9 C10 . . . . -179.7(4) ?
N5 C11 C12 C13 . . . . -0.9(6) ?
N5 C15 C16 N6 . . . . -6.1(5) ?
N5 C15 C16 N8 . . . . 172.2(4) ?
N7 N8 C16 N6 . . . . 0.1(5) ?
N7 N8 C16 C15 . . . . -178.2(4) ?
N8 N7 C17 N6 . . . . 0.0(6) ?
N8 N7 C17 C18 . . . . -179.9(4) ?
N9 C19 C20 C21 . . . . 1.0(7) ?
N9 C23 C24 N10 . . . . 3.5(5) ?
N9 C23 C24 N12 . . . . -174.8(4) ?
N11 N12 C24 N10 . . . . 0.1(4) ?
N11 N12 C24 C23 . . . . 178.6(3) ?
N12 N11 C25 N10 . . . . 0.1(4) ?
N12 N11 C25 C26 . . . . -179.1(3) ?
N13 C27 C28 C29 . . . . -1.1(6) ?
N13 C31 C32 N14 . . . . 1.8(5) ?
N13 C31 C32 N16 . . . . -176.8(3) ?
N15 N16 C32 N14 . . . . -0.5(4) ?
N15 N16 C32 C31 . . . . 178.1(3) ?
N16 N15 C33 N14 . . . . -0.5(4) ?
N16 N15 C33 C34 . . . . -179.3(4) ?
C3 N1 C7 C6 . . . . 0.3(5) ?
C3 N1 C7 C8 . . . . -179.6(3) ?
C3 C4 C5 C6 . . . . 0.0(6) ?
C4 C5 C6 C7 . . . . -0.6(6) ?
C5 C6 C7 N1 . . . . 0.4(6) ?
C5 C6 C7 C8 . . . . -179.7(3) ?
C6 C7 C8 N2 . . . . 176.1(3) ?
C6 C7 C8 N4 . . . . -3.2(6) ?
C7 N1 C3 C4 . . . . -0.9(5) ?
C8 N2 C9 N3 . . . . 0.4(4) ?
C8 N2 C9 C10 . . . . -180.0(4) ?
C9 N2 C8 N4 . . . . -0.7(4) ?
C9 N2 C8 C7 . . . . 179.9(3) ?
C9 N3 N4 C8 . . . . -0.3(4) ?
C11 N5 C15 C14 . . . . 3.3(5) ?
C11 N5 C15 C16 . . . . -177.8(3) ?
C11 C12 C13 C14 . . . . 2.2(6) ?
C12 C13 C14 C15 . . . . -0.9(6) ?
C13 C14 C15 N5 . . . . -2.0(6) ?
C13 C14 C15 C16 . . . . 179.2(4) ?
C14 C15 C16 N6 . . . . 172.9(3) ?
C14 C15 C16 N8 . . . . -8.9(6) ?
C15 N5 C11 C12 . . . . -1.9(5) ?
C16 N6 C17 N7 . . . . 0.1(5) ?
C16 N6 C17 C18 . . . . -180.0(4) ?
C17 N6 C16 N8 . . . . -0.1(5) ?
C17 N6 C16 C15 . . . . 178.3(4) ?
C17 N7 N8 C16 . . . . -0.1(5) ?
C19 N9 C23 C22 . . . . -1.8(5) ?
C19 N9 C23 C24 . . . . 177.7(3) ?
C19 C20 C21 C22 . . . . -1.6(7) ?
C20 C21 C22 C23 . . . . 0.6(7) ?
C21 C22 C23 N9 . . . . 1.1(6) ?
C21 C22 C23 C24 . . . . -178.3(4) ?
C22 C23 C24 N10 . . . . -177.0(3) ?
C22 C23 C24 N12 . . . . 4.6(6) ?
C23 N9 C19 C20 . . . . 0.7(6) ?
C24 N10 C25 N11 . . . . 0.0(4) ?
C24 N10 C25 C26 . . . . 179.1(4) ?
C25 N10 C24 N12 . . . . -0.1(4) ?
C25 N10 C24 C23 . . . . -178.6(3) ?
C25 N11 N12 C24 . . . . -0.1(4) ?
C27 N13 C31 C30 . . . . -1.4(5) ?
C27 N13 C31 C32 . . . . 179.0(3) ?
C27 C28 C29 C30 . . . . 0.2(7) ?
C28 C29 C30 C31 . . . . 0.1(6) ?
C29 C30 C31 N13 . . . . 0.5(6) ?
C29 C30 C31 C32 . . . . -179.9(3) ?
C30 C31 C32 N14 . . . . -177.9(3) ?
C30 C31 C32 N16 . . . . 3.5(6) ?
C31 N13 C27 C28 . . . . 1.7(5) ?
C32 N14 C33 N15 . . . . 0.1(4) ?
C32 N14 C33 C34 . . . . 178.9(4) ?
C33 N14 C32 N16 . . . . 0.3(4) ?
C33 N14 C32 C31 . . . . -178.4(3) ?
C33 N15 N16 C32 . . . . 0.6(4) ?
S1 C35 C36 C37 . . . . 178.8(3) ?
S1 C35 C40 C39 . . . . -179.3(4) ?
O5 S1 C35 C36 . . . . 36.1(4) ?
O5 S1 C35 C40 . . . . -146.0(3) ?
O6 S1 C35 C36 . . . . 154.5(3) ?
O6 S1 C35 C40 . . . . -27.6(4) ?
O7 S1 C35 C36 . . . . -86.8(4) ?
O7 S1 C35 C40 . . . . 91.1(4) ?
C35 C36 C37 C38 . . . . 0.4(6) ?
C36 C35 C40 C39 . . . . -1.3(7) ?
C36 C37 C38 C39 . . . . -1.3(6) ?
C36 C37 C38 C41 . . . . 177.9(4) ?
C37 C38 C39 C40 . . . . 0.8(7) ?
C38 C39 C40 C35 . . . . 0.5(8) ?
C40 C35 C36 C37 . . . . 0.9(6) ?
C41 C38 C39 C40 . . . . -178.4(4) ?
S2 C42 C43 C44 . . . . 179.2(3) ?
S2 C42 C47 C46 . . . . -179.0(3) ?
O8 S2 C42 C43 . . . . -114.5(4) ?
O8 S2 C42 C47 . . . . 63.3(4) ?
O9 S2 C42 C43 . . . . 8.7(4) ?
O9 S2 C42 C47 . . . . -173.5(3) ?
O10 S2 C42 C43 . . . . 126.1(3) ?
O10 S2 C42 C47 . . . . -56.2(3) ?
C42 C43 C44 C45 . . . . -0.3(7) ?
C43 C42 C47 C46 . . . . -1.2(6) ?
C43 C44 C45 C46 . . . . -1.0(7) ?
C43 C44 C45 C48 . . . . 179.2(4) ?
C44 C45 C46 C47 . . . . 1.2(6) ?
C45 C46 C47 C42 . . . . -0.1(6) ?
C47 C42 C43 C44 . . . . 1.4(6) ?
C48 C45 C46 C47 . . . . -179.0(4) ?

_cod_database_fobs_code 2244135
