#------------------------------------------------------------------------------
#$Date: 2020-08-07 01:45:23 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135150.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_4135150
loop_
_publ_author_name
'Brown, Alexandra C.'
'Suess, Daniel L. M.'
_publ_section_title
;
 Reversible Formation of Alkyl Radicals at [Fe₄S₄]
 Clusters and Its Implications for Selectivity in Radical SAM Enzymes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c05590
_journal_year                    2020
_chemical_formula_sum            'C79.34 H96.02 F3 Fe4 N6 O4.66 S5'
_chemical_formula_weight         1648.98
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                103.9840(10)
_cell_angle_beta                 90.5460(10)
_cell_angle_gamma                102.0010(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1368(4)
_cell_length_b                   13.5686(5)
_cell_length_c                   23.9919(8)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.44
_cell_volume                     4051.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            432749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.691
_diffrn_reflns_theta_min         1.584
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1725
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.230
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6086
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         22914
_refine_ls_number_restraints     3312
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+3.6282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20006
_reflns_number_total             22914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05590_si_003.cif
_cod_data_source_block           '[2][OTf]'
_cod_database_code               4135150
_shelx_shelxl_version_number     2018/1
_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   0.575
_shelx_estimated_absorpt_t_max   0.822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19522(2) 0.15282(2) 0.17948(2) 0.02010(5) Uani 1 1 d . . . . .
Fe2 Fe 0.12083(2) 0.09646(2) 0.27493(2) 0.01742(5) Uani 1 1 d . . . . .
Fe3 Fe 0.26864(2) 0.27054(2) 0.28550(2) 0.01762(5) Uani 1 1 d . . . . .
Fe4 Fe 0.31461(2) 0.08101(2) 0.24585(2) 0.01821(5) Uani 1 1 d . . . . .
S1 S 0.16882(3) -0.01007(3) 0.19399(2) 0.02294(8) Uani 1 1 d . . . . .
S2 S 0.10662(3) 0.24314(3) 0.24820(2) 0.01930(7) Uani 1 1 d . . . . .
S3 S 0.36328(3) 0.22073(3) 0.20692(2) 0.02313(8) Uani 1 1 d . . . . .
S4 S 0.26284(3) 0.14678(3) 0.33593(2) 0.01916(7) Uani 1 1 d . . . . .
S5 S 0.69606(3) 0.77920(3) 0.39388(2) 0.02569(8) Uani 1 1 d . U . . .
F1 F 0.69798(11) 0.86529(10) 0.50466(5) 0.0407(3) Uani 1 1 d . U . . .
F2 F 0.68724(12) 0.96927(9) 0.45053(6) 0.0453(3) Uani 1 1 d . U . . .
F3 F 0.55346(10) 0.85167(12) 0.45787(6) 0.0498(3) Uani 1 1 d . U . . .
O1 O 0.66413(10) 0.68126(10) 0.40930(6) 0.0324(3) Uani 1 1 d . U . . .
O2 O 0.63614(11) 0.79121(12) 0.34635(6) 0.0387(3) Uani 1 1 d . U . . .
O3 O 0.80684(10) 0.81650(11) 0.39446(6) 0.0305(3) Uani 1 1 d . U . . .
N3 N 0.30141(11) 0.50696(10) 0.30342(6) 0.0220(3) Uani 1 1 d . U . . .
N4 N 0.41176(10) 0.47283(10) 0.35824(6) 0.0208(2) Uani 1 1 d . U . . .
N5 N 0.42838(10) -0.08460(10) 0.26874(6) 0.0205(2) Uani 1 1 d . U . . .
N6 N 0.50647(10) -0.00940(10) 0.20760(6) 0.0201(2) Uani 1 1 d . U . . .
C8 C -0.02608(12) 0.03749(13) 0.29602(7) 0.0235(3) Uani 1 1 d . U . . .
C29 C 0.33053(12) 0.42635(11) 0.31897(6) 0.0193(3) Uani 1 1 d . U . . .
C30 C 0.36362(14) 0.60175(13) 0.33275(8) 0.0277(3) Uani 1 1 d . U . . .
H30 H 0.358240 0.668743 0.329196 0.033 Uiso 1 1 calc R U . . .
C31 C 0.43302(14) 0.58012(13) 0.36718(8) 0.0276(3) Uani 1 1 d . U . . .
H31 H 0.486173 0.628868 0.392635 0.033 Uiso 1 1 calc R U . . .
C41 C 0.47200(12) 0.41917(12) 0.38650(7) 0.0202(3) Uani 1 1 d . U . . .
C42 C 0.56803(13) 0.40573(12) 0.36522(7) 0.0232(3) Uani 1 1 d . U . . .
C43 C 0.62770(13) 0.35824(13) 0.39464(7) 0.0261(3) Uani 1 1 d . U . . .
H43 H 0.693503 0.348281 0.381181 0.031 Uiso 1 1 calc R U . . .
C44 C 0.59355(14) 0.32504(13) 0.44317(7) 0.0269(3) Uani 1 1 d . U . . .
C45 C 0.49722(13) 0.33950(13) 0.46240(7) 0.0255(3) Uani 1 1 d . U . . .
H45 H 0.473096 0.316154 0.495171 0.031 Uiso 1 1 calc R U . . .
C46 C 0.43473(12) 0.38738(12) 0.43495(7) 0.0226(3) Uani 1 1 d . U . . .
C47 C 0.60606(15) 0.44131(15) 0.31300(8) 0.0306(4) Uani 1 1 d . U . . .
H47A H 0.673723 0.423566 0.304227 0.046 Uiso 1 1 calc R U . . .
H47B H 0.613576 0.516826 0.320535 0.046 Uiso 1 1 calc R U . . .
H47C H 0.555701 0.406754 0.280176 0.046 Uiso 1 1 calc R U . . .
C48 C 0.66124(16) 0.27546(17) 0.47448(9) 0.0380(4) Uani 1 1 d . U . . .
H48A H 0.638351 0.278761 0.513522 0.057 Uiso 1 1 calc R U . . .
H48B H 0.734060 0.312878 0.476520 0.057 Uiso 1 1 calc R U . . .
H48C H 0.655170 0.202604 0.453694 0.057 Uiso 1 1 calc R U . . .
C49 C 0.33160(13) 0.40340(14) 0.45769(8) 0.0284(3) Uani 1 1 d . U . . .
H49A H 0.274985 0.353525 0.432522 0.043 Uiso 1 1 calc R U . . .
H49B H 0.324842 0.474394 0.458728 0.043 Uiso 1 1 calc R U . . .
H49C H 0.327741 0.392727 0.496647 0.043 Uiso 1 1 calc R U . . .
C50 C 0.42502(11) -0.00800(11) 0.24191(6) 0.0184(3) Uani 1 1 d . U . . .
C51 C 0.55960(13) -0.08527(13) 0.21311(8) 0.0256(3) Uani 1 1 d . U . . .
H51 H 0.618877 -0.100912 0.193392 0.031 Uiso 1 1 calc R U . . .
C52 C 0.51056(13) -0.13249(13) 0.25196(7) 0.0254(3) Uani 1 1 d . U . . .
H52 H 0.528724 -0.187546 0.265163 0.030 Uiso 1 1 calc R U . . .
C53 C 0.53650(12) 0.06153(12) 0.17172(7) 0.0202(3) Uani 1 1 d . U . . .
C54 C 0.48809(13) 0.03860(13) 0.11686(7) 0.0241(3) Uani 1 1 d . U . . .
C55 C 0.51696(17) 0.11030(15) 0.08402(8) 0.0339(4) Uani 1 1 d . U . . .
H55 H 0.484549 0.096772 0.046582 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5917(2) 0.20079(16) 0.10454(9) 0.0420(5) Uani 1 1 d . U . . .
C57 C 0.63894(17) 0.22045(15) 0.15946(9) 0.0368(4) Uani 1 1 d . U . . .
H57 H 0.690925 0.282184 0.173449 0.044 Uiso 1 1 calc R U . . .
C58 C 0.61195(13) 0.15204(14) 0.19430(8) 0.0268(3) Uani 1 1 d . U . . .
C59 C 0.40563(15) -0.05891(14) 0.09404(8) 0.0309(4) Uani 1 1 d . U . . .
H59A H 0.339412 -0.049800 0.110759 0.046 Uiso 1 1 calc R U . . .
H59B H 0.426761 -0.117604 0.104449 0.046 Uiso 1 1 calc R U . . .
H59C H 0.397042 -0.072816 0.052044 0.046 Uiso 1 1 calc R U . . .
C60 C 0.6213(3) 0.2776(2) 0.06809(12) 0.0793(11) Uani 1 1 d . U . . .
H60A H 0.675972 0.336067 0.088991 0.119 Uiso 1 1 calc R U . . .
H60B H 0.559997 0.303372 0.059650 0.119 Uiso 1 1 calc R U . . .
H60C H 0.647191 0.243196 0.031973 0.119 Uiso 1 1 calc R U . . .
C61 C 0.65844(16) 0.17674(16) 0.25482(9) 0.0361(4) Uani 1 1 d . U . . .
H61A H 0.605125 0.191796 0.281970 0.054 Uiso 1 1 calc R U . . .
H61B H 0.716468 0.237537 0.261130 0.054 Uiso 1 1 calc R U . . .
H61C H 0.684068 0.117007 0.260854 0.054 Uiso 1 1 calc R U . . .
C62 C 0.35646(12) -0.11336(12) 0.31010(7) 0.0203(3) Uani 1 1 d . U . . .
C63 C 0.26640(13) -0.19055(12) 0.29025(7) 0.0212(3) Uani 1 1 d . U . . .
C64 C 0.19888(13) -0.21776(12) 0.33127(7) 0.0230(3) Uani 1 1 d . U . . .
H64 H 0.136513 -0.269082 0.318901 0.028 Uiso 1 1 calc R U . . .
C65 C 0.22040(13) -0.17180(13) 0.38981(7) 0.0246(3) Uani 1 1 d . U . . .
C66 C 0.31230(14) -0.09670(13) 0.40740(7) 0.0264(3) Uani 1 1 d . U . . .
H66 H 0.328438 -0.066201 0.447339 0.032 Uiso 1 1 calc R U . . .
C67 C 0.38097(13) -0.06517(13) 0.36817(7) 0.0235(3) Uani 1 1 d . U . . .
C68 C 0.24307(15) -0.24328(13) 0.22733(7) 0.0274(3) Uani 1 1 d . U . . .
H68A H 0.183942 -0.302708 0.222688 0.041 Uiso 1 1 calc R U . . .
H68B H 0.304368 -0.267649 0.211336 0.041 Uiso 1 1 calc R U . . .
H68C H 0.225697 -0.193834 0.206985 0.041 Uiso 1 1 calc R U . . .
C69 C 0.14632(16) -0.20300(15) 0.43326(8) 0.0322(4) Uani 1 1 d . U . . .
H69A H 0.157456 -0.267987 0.440726 0.048 Uiso 1 1 calc R U . . .
H69B H 0.074323 -0.213182 0.418124 0.048 Uiso 1 1 calc R U . . .
H69C H 0.159035 -0.148114 0.469179 0.048 Uiso 1 1 calc R U . . .
C70 C 0.47756(15) 0.01948(15) 0.38771(8) 0.0336(4) Uani 1 1 d . U . . .
H70A H 0.470199 0.081203 0.374990 0.050 Uiso 1 1 calc R U . . .
H70B H 0.538390 -0.004937 0.371043 0.050 Uiso 1 1 calc R U . . .
H70C H 0.486897 0.037227 0.429793 0.050 Uiso 1 1 calc R U . . .
C71 C 0.65697(16) 0.87071(15) 0.45497(8) 0.0332(4) Uani 1 1 d . U . . .
C1 C 0.13306(18) 0.15765(19) 0.10213(8) 0.0341(4) Uani 1 1 d . U . . .
H1A H 0.069(4) 0.105(3) 0.0987(19) 0.041 Uiso 0.653(3) 1 d . U P A 1
H1B H 0.113(3) 0.227(4) 0.1053(19) 0.041 Uiso 0.653(3) 1 d . U P A 1
C2 C 0.2022(3) 0.1415(3) 0.05460(12) 0.0309(6) Uani 0.653(3) 1 d D U P A 1
C3 C 0.2652(3) 0.2254(3) 0.03795(12) 0.0380(7) Uani 0.653(3) 1 d D U P A 1
H3 H 0.264009 0.294327 0.058575 0.046 Uiso 0.653(3) 1 calc R U P A 1
C4 C 0.3290(3) 0.2105(4) -0.00769(14) 0.0525(10) Uani 0.653(3) 1 d D U P A 1
H4 H 0.370069 0.268908 -0.018164 0.063 Uiso 0.653(3) 1 calc R U P A 1
C5 C 0.3328(3) 0.1122(4) -0.03760(15) 0.0595(11) Uani 0.653(3) 1 d D U P A 1
H5 H 0.376955 0.102417 -0.068695 0.071 Uiso 0.653(3) 1 calc R U P A 1
C6 C 0.2722(6) 0.0259(5) -0.0227(3) 0.0606(19) Uani 0.653(3) 1 d D U P A 1
H6 H 0.274336 -0.042570 -0.043777 0.073 Uiso 0.653(3) 1 calc R U P A 1
C7 C 0.2081(3) 0.0415(3) 0.02384(14) 0.0452(9) Uani 0.653(3) 1 d D U P A 1
H7 H 0.168012 -0.017057 0.034562 0.054 Uiso 0.653(3) 1 calc R U P A 1
H1C H 0.056(8) 0.143(7) 0.100(4) 0.054 Uiso 0.347(3) 1 d . U P A 2
H1D H 0.155(7) 0.221(8) 0.104(4) 0.054 Uiso 0.347(3) 1 d . U P A 2
C2A C 0.1723(5) 0.0834(6) 0.0542(2) 0.0406(14) Uani 0.347(3) 1 d D U P A 2
C3A C 0.1184(7) -0.0195(6) 0.0335(3) 0.0571(19) Uani 0.347(3) 1 d D U P A 2
H3A H 0.056418 -0.043529 0.050763 0.069 Uiso 0.347(3) 1 calc R U P A 2
C4A C 0.1530(8) -0.0889(7) -0.0121(3) 0.073(2) Uani 0.347(3) 1 d D U P A 2
H4A H 0.113834 -0.158027 -0.026526 0.088 Uiso 0.347(3) 1 calc R U P A 2
C5A C 0.2437(7) -0.0547(8) -0.0351(3) 0.075(2) Uani 0.347(3) 1 d D U P A 2
H5A H 0.269755 -0.101678 -0.064638 0.090 Uiso 0.347(3) 1 calc R U P A 2
C6A C 0.2986(11) 0.0465(11) -0.0167(6) 0.060(3) Uani 0.347(3) 1 d D U P A 2
H6A H 0.359633 0.070191 -0.034780 0.072 Uiso 0.347(3) 1 calc R U P A 2
C7A C 0.2634(6) 0.1148(8) 0.0295(3) 0.063(2) Uani 0.347(3) 1 d D U P A 2
H7A H 0.303303 0.183652 0.043650 0.076 Uiso 0.347(3) 1 calc R U P A 2
O1C O 0.6674(2) -0.27731(18) 0.20291(10) 0.0406(7) Uani 0.660(5) 1 d D U P B 1
C1C C 0.6581(3) -0.3644(2) 0.22617(15) 0.0385(7) Uani 0.660(5) 1 d D U P B 1
H1C1 H 0.585278 -0.386823 0.235952 0.046 Uiso 0.660(5) 1 calc R U P B 1
H1C2 H 0.703998 -0.346427 0.261745 0.046 Uiso 0.660(5) 1 calc R U P B 1
C2C C 0.6885(8) -0.4496(5) 0.1828(2) 0.110(3) Uani 0.660(5) 1 d D U P B 1
H2C1 H 0.760158 -0.455442 0.192399 0.132 Uiso 0.660(5) 1 calc R U P B 1
H2C2 H 0.640134 -0.516800 0.181306 0.132 Uiso 0.660(5) 1 calc R U P B 1
C3C C 0.6832(6) -0.4223(3) 0.12852(19) 0.0834(19) Uani 0.660(5) 1 d D U P B 1
H3C1 H 0.623790 -0.469404 0.103330 0.100 Uiso 0.660(5) 1 calc R U P B 1
H3C2 H 0.748255 -0.427661 0.108613 0.100 Uiso 0.660(5) 1 calc R U P B 1
C4C C 0.6688(3) -0.3107(3) 0.14237(14) 0.0426(8) Uani 0.660(5) 1 d D U P B 1
H4C1 H 0.726821 -0.265661 0.128272 0.051 Uiso 0.660(5) 1 calc R U P B 1
H4C2 H 0.602438 -0.307348 0.123714 0.051 Uiso 0.660(5) 1 calc R U P B 1
C0D C 0.5747(19) -0.340(2) 0.0201(14) 0.113(7) Uani 0.170(2) 1 d . U P B 2
H0D1 H 0.557518 -0.284178 0.004450 0.169 Uiso 0.170(2) 1 calc R U P B 2
H0D2 H 0.635627 -0.361109 0.001791 0.169 Uiso 0.170(2) 1 calc R U P B 2
H0D3 H 0.515287 -0.399119 0.012349 0.169 Uiso 0.170(2) 1 calc R U P B 2
C1D C 0.5992(13) -0.2993(12) 0.0848(8) 0.138(6) Uani 0.340(5) 1 d D U P B 2
H1D1 H 0.658285 -0.238173 0.092332 0.166 Uiso 0.340(5) 1 calc R U P B 2
H1D2 H 0.537968 -0.276176 0.102888 0.166 Uiso 0.340(5) 1 calc R U P B 2
C2D C 0.6268(12) -0.3811(10) 0.1124(5) 0.101(4) Uani 0.340(5) 1 d D U P B 2
H2D1 H 0.569784 -0.444067 0.102888 0.121 Uiso 0.340(5) 1 calc R U P B 2
H2D2 H 0.690966 -0.400833 0.096325 0.121 Uiso 0.340(5) 1 calc R U P B 2
C3D C 0.6438(10) -0.3419(8) 0.1767(5) 0.096(3) Uani 0.340(5) 1 d D U P B 2
H3D1 H 0.696269 -0.275365 0.186210 0.115 Uiso 0.340(5) 1 calc R U P B 2
H3D2 H 0.577776 -0.328363 0.193111 0.115 Uiso 0.340(5) 1 calc R U P B 2
C4D C 0.6798(15) -0.4170(11) 0.2027(5) 0.116(4) Uani 0.340(5) 1 d D U P B 2
H4D1 H 0.743551 -0.379581 0.227400 0.139 Uiso 0.340(5) 1 calc R U P B 2
H4D2 H 0.625933 -0.439331 0.228330 0.139 Uiso 0.340(5) 1 calc R U P B 2
C5D C 0.702(2) -0.508(2) 0.1664(15) 0.153(13) Uani 0.170(2) 1 d D U P B 2
H5D1 H 0.725137 -0.549802 0.189981 0.229 Uiso 0.170(2) 1 calc R U P B 2
H5D2 H 0.639444 -0.548140 0.142555 0.229 Uiso 0.170(2) 1 calc R U P B 2
H5D3 H 0.757697 -0.488068 0.141620 0.229 Uiso 0.170(2) 1 calc R U P B 2
O1B O 0.2622(4) 0.4862(3) 0.02550(16) 0.0772(13) Uani 0.627(6) 1 d D U P C 1
C1B C 0.2016(5) 0.5601(4) 0.0214(2) 0.0681(15) Uani 0.627(6) 1 d D U P C 1
H1B1 H 0.128130 0.534686 0.029004 0.082 Uiso 0.627(6) 1 calc R U P C 1
H1B2 H 0.203722 0.573285 -0.017472 0.082 Uiso 0.627(6) 1 calc R U P C 1
C2B C 0.2509(7) 0.6584(5) 0.0667(3) 0.0677(19) Uani 0.627(6) 1 d D U P C 1
H2B1 H 0.248842 0.721199 0.053005 0.081 Uiso 0.627(6) 1 calc R U P C 1
H2B2 H 0.214611 0.662312 0.102919 0.081 Uiso 0.627(6) 1 calc R U P C 1
C3B C 0.3617(5) 0.6480(3) 0.07536(18) 0.0589(13) Uani 0.627(6) 1 d D U P C 1
H3B1 H 0.378419 0.650414 0.116060 0.071 Uiso 0.627(6) 1 calc R U P C 1
H3B2 H 0.411513 0.704361 0.064142 0.071 Uiso 0.627(6) 1 calc R U P C 1
C4B C 0.3659(5) 0.5428(3) 0.03653(18) 0.0670(14) Uani 0.627(6) 1 d D U P C 1
H4B1 H 0.397410 0.551112 0.000171 0.080 Uiso 0.627(6) 1 calc R U P C 1
H4B2 H 0.408000 0.506554 0.055796 0.080 Uiso 0.627(6) 1 calc R U P C 1
O1E O 0.1914(12) 0.6849(11) 0.0716(5) 0.176(5) Uani 0.373(6) 1 d D U P C 2
C1E C 0.1155(12) 0.6061(16) 0.0363(10) 0.206(8) Uani 0.373(6) 1 d D U P C 2
H1E1 H 0.072333 0.636160 0.013628 0.248 Uiso 0.373(6) 1 calc R U P C 2
H1E2 H 0.069325 0.567445 0.059833 0.248 Uiso 0.373(6) 1 calc R U P C 2
C2E C 0.1700(14) 0.5377(12) -0.0015(8) 0.164(7) Uani 0.373(6) 1 d D U P C 2
H2E1 H 0.179671 0.557600 -0.038497 0.197 Uiso 0.373(6) 1 calc R U P C 2
H2E2 H 0.129932 0.464882 -0.009471 0.197 Uiso 0.373(6) 1 calc R U P C 2
C3E C 0.2727(12) 0.5482(11) 0.0284(5) 0.107(4) Uani 0.373(6) 1 d D U P C 2
H3E1 H 0.273016 0.488037 0.044837 0.128 Uiso 0.373(6) 1 calc R U P C 2
H3E2 H 0.329304 0.553381 0.001599 0.128 Uiso 0.373(6) 1 calc R U P C 2
C4E C 0.2853(11) 0.6454(9) 0.0744(6) 0.087(4) Uani 0.373(6) 1 d D U P C 2
H4E1 H 0.295042 0.631287 0.112481 0.104 Uiso 0.373(6) 1 calc R U P C 2
H4E2 H 0.346944 0.697003 0.068603 0.104 Uiso 0.373(6) 1 calc R U P C 2
C11 C -0.0846(5) -0.1009(5) 0.2021(2) 0.0204(9) Uani 0.653(3) 1 d D U P A 1
C12 C -0.0538(4) -0.1949(4) 0.19577(19) 0.0245(9) Uani 0.653(3) 1 d D U P A 1
C13 C -0.0366(3) -0.2476(4) 0.14052(18) 0.0349(8) Uani 0.653(3) 1 d D U P A 1
H13 H -0.015046 -0.311788 0.135033 0.042 Uiso 0.653(3) 1 calc R U P A 1
C14 C -0.0500(3) -0.2086(3) 0.09337(16) 0.0373(8) Uani 0.653(3) 1 d D U P A 1
C15 C -0.0831(3) -0.1157(3) 0.10119(17) 0.0313(8) Uani 0.653(3) 1 d D U P A 1
H15 H -0.093691 -0.089688 0.068710 0.038 Uiso 0.653(3) 1 calc R U P A 1
C16 C -0.1012(4) -0.0599(4) 0.15575(18) 0.0223(8) Uani 0.653(3) 1 d D U P A 1
C17 C -0.0368(8) -0.2365(8) 0.2473(2) 0.0333(13) Uani 0.653(3) 1 d D U P A 1
H17A H 0.023090 -0.190620 0.271654 0.050 Uiso 0.653(3) 1 calc R U P A 1
H17B H -0.023218 -0.306567 0.234195 0.050 Uiso 0.653(3) 1 calc R U P A 1
H17C H -0.099193 -0.239469 0.269412 0.050 Uiso 0.653(3) 1 calc R U P A 1
C18 C -0.0295(4) -0.2669(4) 0.03343(19) 0.0601(12) Uani 0.653(3) 1 d D U P A 1
H18A H 0.030081 -0.299012 0.035802 0.090 Uiso 0.653(3) 1 calc R U P A 1
H18B H -0.014137 -0.218087 0.008883 0.090 Uiso 0.653(3) 1 calc R U P A 1
H18C H -0.091344 -0.320980 0.016961 0.090 Uiso 0.653(3) 1 calc R U P A 1
C19 C -0.1343(6) 0.0417(5) 0.1642(2) 0.0264(9) Uani 0.653(3) 1 d D U P A 1
H19A H -0.202203 0.036259 0.181212 0.040 Uiso 0.653(3) 1 calc R U P A 1
H19B H -0.139939 0.058505 0.126972 0.040 Uiso 0.653(3) 1 calc R U P A 1
H19C H -0.082570 0.096699 0.190011 0.040 Uiso 0.653(3) 1 calc R U P A 1
N1 N -0.0994(5) -0.0441(5) 0.2596(2) 0.0163(7) Uani 0.653(3) 1 d D U P A 1
N2 N -0.0748(5) 0.0657(5) 0.3413(3) 0.0197(9) Uani 0.653(3) 1 d D U P A 1
C9 C -0.1758(5) 0.0086(5) 0.3385(2) 0.0220(9) Uani 0.653(3) 1 d D U P A 1
H9 H -0.224380 0.016409 0.367493 0.026 Uiso 0.653(3) 1 calc R U P A 1
C10 C -0.1917(4) -0.0601(4) 0.28704(19) 0.0202(8) Uani 0.653(3) 1 d D U P A 1
H10 H -0.253954 -0.110028 0.272199 0.024 Uiso 0.653(3) 1 calc R U P A 1
C20 C -0.0257(6) 0.1484(4) 0.3900(3) 0.0165(9) Uani 0.653(3) 1 d D U P A 1
C21 C 0.0338(6) 0.1244(4) 0.4314(2) 0.0186(9) Uani 0.653(3) 1 d D U P A 1
C22 C 0.0748(8) 0.2042(4) 0.4795(3) 0.0219(10) Uani 0.653(3) 1 d D U P A 1
H22 H 0.114037 0.189660 0.508838 0.026 Uiso 0.653(3) 1 calc R U P A 1
C23 C 0.0600(7) 0.3051(5) 0.4858(3) 0.0252(11) Uani 0.653(3) 1 d D U P A 1
C24 C 0.0001(7) 0.3255(5) 0.4433(3) 0.0236(11) Uani 0.653(3) 1 d D U P A 1
H24 H -0.010539 0.394026 0.447328 0.028 Uiso 0.653(3) 1 calc R U P A 1
C25 C -0.0444(7) 0.2478(5) 0.3951(3) 0.0201(11) Uani 0.653(3) 1 d D U P A 1
C26 C 0.0492(8) 0.0157(4) 0.4260(3) 0.0231(10) Uani 0.653(3) 1 d D U P A 1
H26A H -0.018507 -0.033368 0.418156 0.035 Uiso 0.653(3) 1 calc R U P A 1
H26B H 0.082272 0.011948 0.462033 0.035 Uiso 0.653(3) 1 calc R U P A 1
H26C H 0.094007 -0.002270 0.394383 0.035 Uiso 0.653(3) 1 calc R U P A 1
C27 C 0.1047(6) 0.3907(5) 0.5391(3) 0.0305(11) Uani 0.653(3) 1 d D U P A 1
H27A H 0.145926 0.450561 0.527390 0.046 Uiso 0.653(3) 1 calc R U P A 1
H27B H 0.149445 0.364817 0.562510 0.046 Uiso 0.653(3) 1 calc R U P A 1
H27C H 0.047660 0.412030 0.561615 0.046 Uiso 0.653(3) 1 calc R U P A 1
C28 C -0.1102(8) 0.2705(7) 0.3500(4) 0.0259(14) Uani 0.653(3) 1 d D U P A 1
H28A H -0.113269 0.344234 0.360695 0.039 Uiso 0.653(3) 1 calc R U P A 1
H28B H -0.180894 0.227600 0.347290 0.039 Uiso 0.653(3) 1 calc R U P A 1
H28C H -0.079453 0.254500 0.312743 0.039 Uiso 0.653(3) 1 calc R U P A 1
C11A C -0.1016(10) -0.0925(9) 0.2147(4) 0.0227(17) Uani 0.347(3) 1 d D U P A 2
C12A C -0.0760(9) -0.1891(9) 0.2074(5) 0.039(2) Uani 0.347(3) 1 d D U P A 2
C13A C -0.0723(8) -0.2450(8) 0.1500(4) 0.055(2) Uani 0.347(3) 1 d D U P A 2
H13A H -0.054209 -0.311010 0.143003 0.066 Uiso 0.347(3) 1 calc R U P A 2
C14A C -0.0942(8) -0.2073(7) 0.1029(4) 0.060(2) Uani 0.347(3) 1 d D U P A 2
C15A C -0.1177(7) -0.1099(7) 0.1137(4) 0.049(2) Uani 0.347(3) 1 d D U P A 2
H15A H -0.131019 -0.082465 0.082193 0.058 Uiso 0.347(3) 1 calc R U P A 2
C16A C -0.1224(8) -0.0513(8) 0.1693(4) 0.0338(19) Uani 0.347(3) 1 d D U P A 2
C17A C -0.0513(16) -0.2251(16) 0.2594(6) 0.049(3) Uani 0.347(3) 1 d D U P A 2
H17D H 0.005142 -0.173092 0.283509 0.074 Uiso 0.347(3) 1 calc R U P A 2
H17E H -0.029559 -0.291493 0.247116 0.074 Uiso 0.347(3) 1 calc R U P A 2
H17F H -0.113488 -0.234281 0.281453 0.074 Uiso 0.347(3) 1 calc R U P A 2
C18A C -0.0915(11) -0.2679(9) 0.0412(4) 0.095(4) Uani 0.347(3) 1 d D U P A 2
H18D H -0.044759 -0.316075 0.039461 0.143 Uiso 0.347(3) 1 calc R U P A 2
H18E H -0.066139 -0.219498 0.017414 0.143 Uiso 0.347(3) 1 calc R U P A 2
H18F H -0.161894 -0.307325 0.026647 0.143 Uiso 0.347(3) 1 calc R U P A 2
C19A C -0.1490(11) 0.0548(10) 0.1792(5) 0.035(2) Uani 0.347(3) 1 d D U P A 2
H19D H -0.176428 0.072949 0.217328 0.053 Uiso 0.347(3) 1 calc R U P A 2
H19E H -0.201741 0.053216 0.149654 0.053 Uiso 0.347(3) 1 calc R U P A 2
H19F H -0.086093 0.106878 0.177101 0.053 Uiso 0.347(3) 1 calc R U P A 2
N1A N -0.1067(10) -0.0296(10) 0.2730(4) 0.0238(17) Uani 0.347(3) 1 d D U P A 2
N2A N -0.0660(8) 0.0855(9) 0.3531(4) 0.0156(14) Uani 0.347(3) 1 d D U P A 2
C9A C -0.1693(9) 0.0341(10) 0.3539(5) 0.0248(18) Uani 0.347(3) 1 d D U P A 2
H9A H -0.214343 0.048147 0.384222 0.030 Uiso 0.347(3) 1 calc R U P A 2
C10A C -0.1933(8) -0.0377(8) 0.3048(4) 0.0256(18) Uani 0.347(3) 1 d D U P A 2
H10A H -0.258090 -0.085800 0.293520 0.031 Uiso 0.347(3) 1 calc R U P A 2
C20A C -0.0159(13) 0.1693(9) 0.4012(5) 0.0214(18) Uani 0.347(3) 1 d D U P A 2
C21A C 0.0423(13) 0.1463(9) 0.4439(5) 0.0195(19) Uani 0.347(3) 1 d D U P A 2
C22A C 0.0879(16) 0.2280(9) 0.4890(7) 0.026(2) Uani 0.347(3) 1 d D U P A 2
H22A H 0.130160 0.214707 0.517492 0.031 Uiso 0.347(3) 1 calc R U P A 2
C23A C 0.0751(12) 0.3286(9) 0.4948(6) 0.024(2) Uani 0.347(3) 1 d D U P A 2
C24A C 0.0178(13) 0.3481(10) 0.4508(6) 0.024(2) Uani 0.347(3) 1 d D U P A 2
H24A H 0.010751 0.417207 0.453150 0.028 Uiso 0.347(3) 1 calc R U P A 2
C25A C -0.0287(13) 0.2700(9) 0.4041(6) 0.0189(19) Uani 0.347(3) 1 d D U P A 2
C26A C 0.0605(16) 0.0386(9) 0.4372(6) 0.028(2) Uani 0.347(3) 1 d D U P A 2
H26D H -0.004897 -0.012436 0.423910 0.042 Uiso 0.347(3) 1 calc R U P A 2
H26E H 0.085547 0.031528 0.474352 0.042 Uiso 0.347(3) 1 calc R U P A 2
H26F H 0.112852 0.026354 0.408985 0.042 Uiso 0.347(3) 1 calc R U P A 2
C27A C 0.1256(13) 0.4159(11) 0.5450(6) 0.038(3) Uani 0.347(3) 1 d D U P A 2
H27D H 0.139634 0.481516 0.533177 0.057 Uiso 0.347(3) 1 calc R U P A 2
H27E H 0.191262 0.402407 0.557759 0.057 Uiso 0.347(3) 1 calc R U P A 2
H27F H 0.078780 0.420754 0.576600 0.057 Uiso 0.347(3) 1 calc R U P A 2
C28A C -0.0941(15) 0.2908(13) 0.3581(8) 0.026(2) Uani 0.347(3) 1 d D U P A 2
H28D H -0.108864 0.360350 0.371310 0.039 Uiso 0.347(3) 1 calc R U P A 2
H28E H -0.159894 0.238685 0.350051 0.039 Uiso 0.347(3) 1 calc R U P A 2
H28F H -0.056236 0.286996 0.322884 0.039 Uiso 0.347(3) 1 calc R U P A 2
C32 C 0.2215(8) 0.4948(18) 0.2594(4) 0.0188(16) Uani 0.56(3) 1 d D U P D 1
C33 C 0.1214(8) 0.4976(12) 0.2763(3) 0.0208(14) Uani 0.56(3) 1 d D U P D 1
C34 C 0.0420(8) 0.4803(15) 0.2329(3) 0.0237(13) Uani 0.56(3) 1 d D U P D 1
H34 H -0.027330 0.482366 0.243295 0.028 Uiso 0.56(3) 1 calc R U P D 1
C35 C 0.0637(7) 0.4603(12) 0.1751(3) 0.0248(13) Uani 0.56(3) 1 d D U P D 1
C36 C 0.1656(6) 0.4637(11) 0.1600(4) 0.0223(12) Uani 0.56(3) 1 d D U P D 1
H36 H 0.180751 0.454331 0.120670 0.027 Uiso 0.56(3) 1 calc R U P D 1
C37 C 0.2466(6) 0.4808(12) 0.2018(3) 0.0197(13) Uani 0.56(3) 1 d D U P D 1
C38 C 0.0957(8) 0.5109(8) 0.3381(3) 0.0250(14) Uani 0.56(3) 1 d D U P D 1
H38A H 0.103752 0.449395 0.350825 0.038 Uiso 0.56(3) 1 calc R U P D 1
H38B H 0.023627 0.519278 0.341934 0.038 Uiso 0.56(3) 1 calc R U P D 1
H38C H 0.143079 0.572717 0.361811 0.038 Uiso 0.56(3) 1 calc R U P D 1
C39 C -0.0253(6) 0.4390(7) 0.1297(3) 0.0377(16) Uani 0.56(3) 1 d D U P D 1
H39A H 0.000797 0.465975 0.096892 0.057 Uiso 0.56(3) 1 calc R U P D 1
H39B H -0.080470 0.473589 0.146206 0.057 Uiso 0.56(3) 1 calc R U P D 1
H39C H -0.053302 0.363909 0.116624 0.057 Uiso 0.56(3) 1 calc R U P D 1
C40 C 0.3564(6) 0.4830(9) 0.1857(5) 0.0250(14) Uani 0.56(3) 1 d D U P D 1
H40A H 0.357196 0.456783 0.143893 0.038 Uiso 0.56(3) 1 calc R U P D 1
H40B H 0.386718 0.439162 0.205095 0.038 Uiso 0.56(3) 1 calc R U P D 1
H40C H 0.397247 0.554690 0.197383 0.038 Uiso 0.56(3) 1 calc R U P D 1
C32A C 0.2139(12) 0.496(2) 0.2634(6) 0.028(3) Uani 0.44(3) 1 d D U P D 2
C33A C 0.1155(10) 0.4982(16) 0.2838(6) 0.034(2) Uani 0.44(3) 1 d D U P D 2
C34A C 0.0343(12) 0.483(2) 0.2421(7) 0.043(3) Uani 0.44(3) 1 d D U P D 2
H34A H -0.033975 0.485828 0.254197 0.052 Uiso 0.44(3) 1 calc R U P D 2
C35A C 0.0503(12) 0.4650(17) 0.1846(7) 0.048(3) Uani 0.44(3) 1 d D U P D 2
C36A C 0.1482(13) 0.4607(17) 0.1665(7) 0.045(3) Uani 0.44(3) 1 d D U P D 2
H36A H 0.158146 0.445586 0.126455 0.055 Uiso 0.44(3) 1 calc R U P D 2
C37A C 0.2338(12) 0.4779(16) 0.2052(6) 0.036(3) Uani 0.44(3) 1 d D U P D 2
C38A C 0.1010(13) 0.5109(13) 0.3460(6) 0.051(4) Uani 0.44(3) 1 d D U P D 2
H38D H 0.089437 0.442813 0.354911 0.077 Uiso 0.44(3) 1 calc R U P D 2
H38E H 0.040499 0.541892 0.356214 0.077 Uiso 0.44(3) 1 calc R U P D 2
H38F H 0.163452 0.556553 0.368202 0.077 Uiso 0.44(3) 1 calc R U P D 2
C39A C -0.0409(15) 0.4365(14) 0.1389(9) 0.105(6) Uani 0.44(3) 1 d D U P D 2
H39D H -0.103434 0.399914 0.153348 0.158 Uiso 0.44(3) 1 calc R U P D 2
H39E H -0.023055 0.391379 0.103600 0.158 Uiso 0.44(3) 1 calc R U P D 2
H39F H -0.054363 0.500103 0.130630 0.158 Uiso 0.44(3) 1 calc R U P D 2
C40A C 0.3396(13) 0.4770(15) 0.1842(7) 0.053(3) Uani 0.44(3) 1 d D U P D 2
H40D H 0.390008 0.535899 0.208221 0.079 Uiso 0.44(3) 1 calc R U P D 2
H40E H 0.339823 0.482721 0.144211 0.079 Uiso 0.44(3) 1 calc R U P D 2
H40F H 0.358692 0.411820 0.186141 0.079 Uiso 0.44(3) 1 calc R U P 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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 S3 121.63(7) . . ?
C1 Fe1 S1 113.84(7) . . ?
S3 Fe1 S1 103.919(16) . . ?
C1 Fe1 S2 106.03(6) . . ?
S3 Fe1 S2 104.559(17) . . ?
S1 Fe1 S2 105.494(16) . . ?
C1 Fe1 Fe4 153.00(6) . . ?
S3 Fe1 Fe4 54.308(12) . . ?
S1 Fe1 Fe4 52.415(12) . . ?
S2 Fe1 Fe4 100.456(13) . . ?
C1 Fe1 Fe3 143.47(7) . . ?
S3 Fe1 Fe3 54.817(12) . . ?
S1 Fe1 Fe3 101.169(13) . . ?
S2 Fe1 Fe3 52.125(11) . . ?
Fe4 Fe1 Fe3 60.298(8) . . ?
C1 Fe1 Fe2 136.19(7) . . ?
S3 Fe1 Fe2 101.868(13) . . ?
S1 Fe1 Fe2 54.114(12) . . ?
S2 Fe1 Fe2 53.307(11) . . ?
Fe4 Fe1 Fe2 59.425(8) . . ?
Fe3 Fe1 Fe2 59.439(8) . . ?
C8 Fe2 S4 124.57(5) . . ?
C8 Fe2 S2 104.51(4) . . ?
S4 Fe2 S2 104.276(16) . . ?
C8 Fe2 S1 111.85(5) . . ?
S4 Fe2 S1 104.869(16) . . ?
S2 Fe2 S1 105.003(16) . . ?
C8 Fe2 Fe4 152.97(5) . . ?
S4 Fe2 Fe4 54.742(12) . . ?
S2 Fe2 Fe4 101.239(13) . . ?
S1 Fe2 Fe4 52.459(12) . . ?
C8 Fe2 Fe3 144.63(5) . . ?
S4 Fe2 Fe3 54.370(11) . . ?
S2 Fe2 Fe3 52.475(11) . . ?
S1 Fe2 Fe3 100.979(13) . . ?
Fe4 Fe2 Fe3 60.713(8) . . ?
C8 Fe2 Fe1 132.73(5) . . ?
S4 Fe2 Fe1 102.415(13) . . ?
S2 Fe2 Fe1 53.696(11) . . ?
S1 Fe2 Fe1 53.215(12) . . ?
Fe4 Fe2 Fe1 60.016(8) . . ?
Fe3 Fe2 Fe1 60.070(8) . . ?
C29 Fe3 S2 111.62(4) . . ?
C29 Fe3 S4 123.95(4) . . ?
S2 Fe3 S4 104.547(16) . . ?
C29 Fe3 S3 105.45(4) . . ?
S2 Fe3 S3 104.137(17) . . ?
S4 Fe3 S3 105.392(16) . . ?
C29 Fe3 Fe2 153.00(4) . . ?
S2 Fe3 Fe2 54.252(11) . . ?
S4 Fe3 Fe2 52.878(11) . . ?
S3 Fe3 Fe2 100.699(14) . . ?
C29 Fe3 Fe1 134.20(4) . . ?
S2 Fe3 Fe1 54.276(12) . . ?
S4 Fe3 Fe1 101.587(13) . . ?
S3 Fe3 Fe1 52.225(13) . . ?
Fe2 Fe3 Fe1 60.491(8) . . ?
C29 Fe3 Fe4 144.71(4) . . ?
S2 Fe3 Fe4 101.724(13) . . ?
S4 Fe3 Fe4 53.918(11) . . ?
S3 Fe3 Fe4 53.497(11) . . ?
Fe2 Fe3 Fe4 59.604(8) . . ?
Fe1 Fe3 Fe4 59.791(8) . . ?
C50 Fe4 S1 111.07(4) . . ?
C50 Fe4 S3 113.76(4) . . ?
S1 Fe4 S3 103.652(17) . . ?
C50 Fe4 S4 116.17(4) . . ?
S1 Fe4 S4 105.439(16) . . ?
S3 Fe4 S4 105.669(16) . . ?
C50 Fe4 Fe2 144.80(4) . . ?
S1 Fe4 Fe2 54.983(12) . . ?
S3 Fe4 Fe2 101.321(13) . . ?
S4 Fe4 Fe2 52.812(11) . . ?
C50 Fe4 Fe1 142.47(4) . . ?
S1 Fe4 Fe1 54.009(12) . . ?
S3 Fe4 Fe1 52.434(12) . . ?
S4 Fe4 Fe1 101.349(13) . . ?
Fe2 Fe4 Fe1 60.559(8) . . ?
C50 Fe4 Fe3 146.78(4) . . ?
S1 Fe4 Fe3 102.108(13) . . ?
S3 Fe4 Fe3 54.212(12) . . ?
S4 Fe4 Fe3 53.490(11) . . ?
Fe2 Fe4 Fe3 59.683(8) . . ?
Fe1 Fe4 Fe3 59.911(8) . . ?
Fe4 S1 Fe1 73.576(14) . . ?
Fe4 S1 Fe2 72.558(14) . . ?
Fe1 S1 Fe2 72.671(14) . . ?
Fe3 S2 Fe2 73.273(13) . . ?
Fe3 S2 Fe1 73.599(14) . . ?
Fe2 S2 Fe1 72.997(13) . . ?
Fe1 S3 Fe4 73.258(14) . . ?
Fe1 S3 Fe3 72.958(14) . . ?
Fe4 S3 Fe3 72.291(13) . . ?
Fe2 S4 Fe3 72.753(13) . . ?
Fe2 S4 Fe4 72.446(13) . . ?
Fe3 S4 Fe4 72.591(13) . . ?
O3 S5 O2 115.51(8) . . ?
O3 S5 O1 115.01(8) . . ?
O2 S5 O1 115.46(8) . . ?
O3 S5 C71 103.72(9) . . ?
O2 S5 C71 102.13(9) . . ?
O1 S5 C71 102.19(8) . . ?
C29 N3 C30 111.19(13) . . ?
C29 N3 C32 124.1(9) . . ?
C30 N3 C32 124.6(9) . . ?
C29 N3 C32A 124.5(12) . . ?
C30 N3 C32A 124.2(12) . . ?
C29 N4 C31 111.54(13) . . ?
C29 N4 C41 125.27(13) . . ?
C31 N4 C41 123.16(13) . . ?
C50 N5 C52 111.73(13) . . ?
C50 N5 C62 124.84(13) . . ?
C52 N5 C62 123.42(12) . . ?
C50 N6 C51 111.48(13) . . ?
C50 N6 C53 124.25(12) . . ?
C51 N6 C53 124.23(13) . . ?
N2 C8 N1 104.4(3) . . ?
N1A C8 N2A 100.5(6) . . ?
N1A C8 Fe2 138.9(4) . . ?
N2 C8 Fe2 130.6(3) . . ?
N1 C8 Fe2 124.9(2) . . ?
N2A C8 Fe2 120.4(4) . . ?
N4 C29 N3 104.04(13) . . ?
N4 C29 Fe3 129.23(11) . . ?
N3 C29 Fe3 126.63(11) . . ?
C31 C30 N3 106.63(14) . . ?
C31 C30 H30 126.7 . . ?
N3 C30 H30 126.7 . . ?
C30 C31 N4 106.61(14) . . ?
C30 C31 H31 126.7 . . ?
N4 C31 H31 126.7 . . ?
C46 C41 C42 122.88(14) . . ?
C46 C41 N4 119.18(14) . . ?
C42 C41 N4 117.87(13) . . ?
C43 C42 C41 117.25(15) . . ?
C43 C42 C47 121.23(15) . . ?
C41 C42 C47 121.51(15) . . ?
C44 C43 C42 121.87(16) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C43 118.70(15) . . ?
C45 C44 C48 120.96(16) . . ?
C43 C44 C48 120.34(17) . . ?
C44 C45 C46 121.85(15) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 117.44(15) . . ?
C41 C46 C49 122.25(14) . . ?
C45 C46 C49 120.31(15) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 N6 103.89(12) . . ?
N5 C50 Fe4 128.46(11) . . ?
N6 C50 Fe4 127.43(10) . . ?
C52 C51 N6 106.59(14) . . ?
C52 C51 H51 126.7 . . ?
N6 C51 H51 126.7 . . ?
C51 C52 N5 106.31(13) . . ?
C51 C52 H52 126.8 . . ?
N5 C52 H52 126.8 . . ?
C54 C53 C58 122.79(14) . . ?
C54 C53 N6 119.18(14) . . ?
C58 C53 N6 118.01(14) . . ?
C55 C54 C53 117.59(16) . . ?
C55 C54 C59 120.83(16) . . ?
C53 C54 C59 121.57(14) . . ?
C56 C55 C54 121.60(18) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 119.06(17) . . ?
C55 C56 C60 120.5(2) . . ?
C57 C56 C60 120.4(2) . . ?
C58 C57 C56 121.63(18) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C53 117.31(16) . . ?
C57 C58 C61 121.39(17) . . ?
C53 C58 C61 121.24(15) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 122.76(14) . . ?
C67 C62 N5 118.63(14) . . ?
C63 C62 N5 118.59(14) . . ?
C64 C63 C62 117.36(14) . . ?
C64 C63 C68 120.95(15) . . ?
C62 C63 C68 121.69(14) . . ?
C65 C64 C63 121.82(15) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 118.51(15) . . ?
C64 C65 C69 120.74(16) . . ?
C66 C65 C69 120.76(16) . . ?
C67 C66 C65 121.91(15) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C66 C67 C62 117.61(15) . . ?
C66 C67 C70 121.25(15) . . ?
C62 C67 C70 121.13(15) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
F1 C71 F3 107.44(15) . . ?
F1 C71 F2 107.81(17) . . ?
F3 C71 F2 107.00(16) . . ?
F1 C71 S5 111.69(13) . . ?
F3 C71 S5 111.41(15) . . ?
F2 C71 S5 111.27(12) . . ?
C2 C1 Fe1 114.38(16) . . ?
C2A C1 Fe1 109.6(2) . . ?
C2 C1 H1A 116(3) . . ?
Fe1 C1 H1A 100(3) . . ?
C2 C1 H1B 108(3) . . ?
Fe1 C1 H1B 110(3) . . ?
H1A C1 H1B 108(3) . . ?
C2A C1 H1C 111(5) . . ?
Fe1 C1 H1C 112(6) . . ?
C2A C1 H1D 116(6) . . ?
Fe1 C1 H1D 99(7) . . ?
H1C C1 H1D 108(7) . . ?
C7 C2 C3 117.0(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 121.3(4) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7A C2A C3A 117.5(7) . . ?
C7A C2A C1 120.9(7) . . ?
C3A C2A C1 121.5(6) . . ?
C2A C3A C4A 122.1(8) . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A H3A 119.0 . . ?
C5A C4A C3A 118.4(9) . . ?
C5A C4A H4A 120.8 . . ?
C3A C4A H4A 120.8 . . ?
C4A C5A C6A 121.5(9) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A C7A 119.4(10) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A H6A 120.3 . . ?
C2A C7A C6A 121.1(9) . . ?
C2A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C1C O1C C4C 108.7(3) . . ?
O1C C1C C2C 108.5(3) . . ?
O1C C1C H1C1 110.0 . . ?
C2C C1C H1C1 110.0 . . ?
O1C C1C H1C2 110.0 . . ?
C2C C1C H1C2 110.0 . . ?
H1C1 C1C H1C2 108.4 . . ?
C3C C2C C1C 105.9(4) . . ?
C3C C2C H2C1 110.6 . . ?
C1C C2C H2C1 110.6 . . ?
C3C C2C H2C2 110.6 . . ?
C1C C2C H2C2 110.6 . . ?
H2C1 C2C H2C2 108.7 . . ?
C2C C3C C4C 106.5(3) . . ?
C2C C3C H3C1 110.4 . . ?
C4C C3C H3C1 110.4 . . ?
C2C C3C H3C2 110.4 . . ?
C4C C3C H3C2 110.4 . . ?
H3C1 C3C H3C2 108.6 . . ?
O1C C4C C3C 107.0(3) . . ?
O1C C4C H4C1 110.3 . . ?
C3C C4C H4C1 110.3 . . ?
O1C C4C H4C2 110.3 . . ?
C3C C4C H4C2 110.3 . . ?
H4C1 C4C H4C2 108.6 . . ?
C1D C0D H0D1 109.5 . . ?
C1D C0D H0D2 109.5 . . ?
H0D1 C0D H0D2 109.5 . . ?
C1D C0D H0D3 109.5 . . ?
H0D1 C0D H0D3 109.5 . . ?
H0D2 C0D H0D3 109.5 . . ?
C2D C1D C0D 112.7(15) . . ?
C2D C1D H1D1 109.1 . . ?
C0D C1D H1D1 109.1 . . ?
C2D C1D H1D2 109.1 . . ?
C0D C1D H1D2 109.1 . . ?
H1D1 C1D H1D2 107.8 . . ?
C3D C2D C1D 111.7(11) . . ?
C3D C2D H2D1 109.3 . . ?
C1D C2D H2D1 109.3 . . ?
C3D C2D H2D2 109.3 . . ?
C1D C2D H2D2 109.3 . . ?
H2D1 C2D H2D2 107.9 . . ?
C4D C3D C2D 111.6(9) . . ?
C4D C3D H3D1 109.3 . . ?
C2D C3D H3D1 109.3 . . ?
C4D C3D H3D2 109.3 . . ?
C2D C3D H3D2 109.3 . . ?
H3D1 C3D H3D2 108.0 . . ?
C5D C4D C3D 119.1(14) . . ?
C5D C4D H4D1 107.5 . . ?
C3D C4D H4D1 107.5 . . ?
C5D C4D H4D2 107.5 . . ?
C3D C4D H4D2 107.5 . . ?
H4D1 C4D H4D2 107.0 . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C4B O1B C1B 105.6(4) . . ?
O1B C1B C2B 105.5(5) . . ?
O1B C1B H1B1 110.6 . . ?
C2B C1B H1B1 110.6 . . ?
O1B C1B H1B2 110.6 . . ?
C2B C1B H1B2 110.6 . . ?
H1B1 C1B H1B2 108.8 . . ?
C3B C2B C1B 103.8(5) . . ?
C3B C2B H2B1 111.0 . . ?
C1B C2B H2B1 111.0 . . ?
C3B C2B H2B2 111.0 . . ?
C1B C2B H2B2 111.0 . . ?
H2B1 C2B H2B2 109.0 . . ?
C2B C3B C4B 104.5(5) . . ?
C2B C3B H3B1 110.8 . . ?
C4B C3B H3B1 110.8 . . ?
C2B C3B H3B2 110.8 . . ?
C4B C3B H3B2 110.8 . . ?
H3B1 C3B H3B2 108.9 . . ?
O1B C4B C3B 106.3(4) . . ?
O1B C4B H4B1 110.5 . . ?
C3B C4B H4B1 110.5 . . ?
O1B C4B H4B2 110.5 . . ?
C3B C4B H4B2 110.5 . . ?
H4B1 C4B H4B2 108.7 . . ?
C1E O1E C4E 108.2(11) . . ?
O1E C1E C2E 106.9(11) . . ?
O1E C1E H1E1 110.3 . . ?
C2E C1E H1E1 110.3 . . ?
O1E C1E H1E2 110.3 . . ?
C2E C1E H1E2 110.3 . . ?
H1E1 C1E H1E2 108.6 . . ?
C1E C2E C3E 106.9(11) . . ?
C1E C2E H2E1 110.3 . . ?
C3E C2E H2E1 110.3 . . ?
C1E C2E H2E2 110.3 . . ?
C3E C2E H2E2 110.3 . . ?
H2E1 C2E H2E2 108.6 . . ?
C4E C3E C2E 104.4(10) . . ?
C4E C3E H3E1 110.9 . . ?
C2E C3E H3E1 110.9 . . ?
C4E C3E H3E2 110.9 . . ?
C2E C3E H3E2 110.9 . . ?
H3E1 C3E H3E2 108.9 . . ?
O1E C4E C3E 107.4(10) . . ?
O1E C4E H4E1 110.2 . . ?
C3E C4E H4E1 110.2 . . ?
O1E C4E H4E2 110.2 . . ?
C3E C4E H4E2 110.2 . . ?
H4E1 C4E H4E2 108.5 . . ?
C12 C11 C16 122.9(4) . . ?
C12 C11 N1 117.9(4) . . ?
C16 C11 N1 119.2(4) . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 C17 121.1(4) . . ?
C13 C12 C17 121.2(4) . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 C18 120.6(4) . . ?
C15 C14 C18 120.0(4) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 117.3(4) . . ?
C11 C16 C19 121.4(4) . . ?
C15 C16 C19 121.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 N1 C8 109.0(3) . . ?
C10 N1 C11 124.3(5) . . ?
C8 N1 C11 126.7(5) . . ?
C8 N2 C9 113.4(4) . . ?
C8 N2 C20 121.9(5) . . ?
C9 N2 C20 124.7(5) . . ?
C10 C9 N2 106.5(4) . . ?
C10 C9 H9 126.7 . . ?
N2 C9 H9 126.7 . . ?
C9 C10 N1 106.6(4) . . ?
C9 C10 H10 126.7 . . ?
N1 C10 H10 126.7 . . ?
C25 C20 C21 122.8(4) . . ?
C25 C20 N2 118.5(5) . . ?
C21 C20 N2 118.7(5) . . ?
C22 C21 C20 117.3(4) . . ?
C22 C21 C26 120.9(5) . . ?
C20 C21 C26 121.8(4) . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 C27 120.8(5) . . ?
C24 C23 C27 120.3(5) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 117.8(5) . . ?
C24 C25 C28 120.8(5) . . ?
C20 C25 C28 121.3(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16A C11A C12A 123.6(9) . . ?
C16A C11A N1A 117.4(9) . . ?
C12A C11A N1A 119.1(9) . . ?
C11A C12A C13A 115.8(9) . . ?
C11A C12A C17A 119.4(10) . . ?
C13A C12A C17A 124.7(10) . . ?
C14A C13A C12A 122.6(9) . . ?
C14A C13A H13A 118.7 . . ?
C12A C13A H13A 118.7 . . ?
C15A C14A C13A 118.1(8) . . ?
C15A C14A C18A 119.2(9) . . ?
C13A C14A C18A 122.7(9) . . ?
C14A C15A C16A 121.8(8) . . ?
C14A C15A H15A 119.1 . . ?
C16A C15A H15A 119.1 . . ?
C15A C16A C11A 118.0(8) . . ?
C15A C16A C19A 120.2(8) . . ?
C11A C16A C19A 121.8(8) . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14A C18A H18D 109.5 . . ?
C14A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C14A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C8 N1A C10A 117.4(7) . . ?
C8 N1A C11A 118.0(9) . . ?
C10A N1A C11A 124.6(11) . . ?
C9A N2A C20A 121.1(10) . . ?
C9A N2A C8 107.6(7) . . ?
C20A N2A C8 131.3(9) . . ?
C10A C9A N2A 107.5(8) . . ?
C10A C9A H9A 126.3 . . ?
N2A C9A H9A 126.3 . . ?
C9A C10A N1A 107.0(8) . . ?
C9A C10A H10A 126.5 . . ?
N1A C10A H10A 126.5 . . ?
C25A C20A C21A 122.2(8) . . ?
C25A C20A N2A 119.0(9) . . ?
C21A C20A N2A 118.9(9) . . ?
C22A C21A C20A 117.0(9) . . ?
C22A C21A C26A 122.2(9) . . ?
C20A C21A C26A 120.6(9) . . ?
C21A C22A C23A 123.1(10) . . ?
C21A C22A H22A 118.5 . . ?
C23A C22A H22A 118.5 . . ?
C22A C23A C24A 117.8(9) . . ?
C22A C23A C27A 121.6(10) . . ?
C24A C23A C27A 120.5(10) . . ?
C25A C24A C23A 121.9(10) . . ?
C25A C24A H24A 119.1 . . ?
C23A C24A H24A 119.1 . . ?
C24A C25A C20A 118.0(9) . . ?
C24A C25A C28A 121.6(10) . . ?
C20A C25A C28A 120.4(10) . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23A C27A H27D 109.5 . . ?
C23A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C23A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C33 C32 C37 122.6(8) . . ?
C33 C32 N3 117.6(6) . . ?
C37 C32 N3 119.8(7) . . ?
C32 C33 C34 117.6(6) . . ?
C32 C33 C38 121.8(7) . . ?
C34 C33 C38 120.4(7) . . ?
C35 C34 C33 120.9(7) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 C39 121.2(6) . . ?
C34 C35 C39 119.0(6) . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 118.0(7) . . ?
C36 C37 C40 121.2(6) . . ?
C32 C37 C40 120.9(7) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33A C32A C37A 123.7(11) . . ?
C33A C32A N3 119.6(10) . . ?
C37A C32A N3 116.6(10) . . ?
C32A C33A C34A 116.2(10) . . ?
C32A C33A C38A 119.6(10) . . ?
C34A C33A C38A 124.1(10) . . ?
C35A C34A C33A 122.0(11) . . ?
C35A C34A H34A 119.0 . . ?
C33A C34A H34A 119.0 . . ?
C34A C35A C36A 119.6(10) . . ?
C34A C35A C39A 121.6(11) . . ?
C36A C35A C39A 118.4(11) . . ?
C35A C36A C37A 122.0(10) . . ?
C35A C36A H36A 119.0 . . ?
C37A C36A H36A 119.0 . . ?
C32A C37A C36A 116.5(10) . . ?
C32A C37A C40A 123.0(11) . . ?
C36A C37A C40A 120.5(11) . . ?
C33A C38A H38D 109.5 . . ?
C33A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C33A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C35A C39A H39D 109.5 . . ?
C35A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C35A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.0414(18) . ?
Fe1 S3 2.2338(5) . ?
Fe1 S1 2.2764(5) . ?
Fe1 S2 2.2866(4) . ?
Fe1 Fe4 2.6987(3) . ?
Fe1 Fe3 2.7019(3) . ?
Fe1 Fe2 2.7133(3) . ?
Fe2 C8 2.0477(16) . ?
Fe2 S4 2.2414(4) . ?
Fe2 S2 2.2751(4) . ?
Fe2 S1 2.3028(4) . ?
Fe2 Fe4 2.6825(3) . ?
Fe2 Fe3 2.6846(3) . ?
Fe3 C29 2.0561(15) . ?
Fe3 S2 2.2232(4) . ?
Fe3 S4 2.2848(4) . ?
Fe3 S3 2.3098(4) . ?
Fe3 Fe4 2.7125(3) . ?
Fe4 C50 2.0609(14) . ?
Fe4 S1 2.2295(4) . ?
Fe4 S3 2.2888(4) . ?
Fe4 S4 2.2974(4) . ?
S5 O3 1.4366(13) . ?
S5 O2 1.4395(13) . ?
S5 O1 1.4449(13) . ?
S5 C71 1.831(2) . ?
F1 C71 1.328(2) . ?
F2 C71 1.344(2) . ?
F3 C71 1.336(2) . ?
N3 C29 1.3604(18) . ?
N3 C30 1.390(2) . ?
N3 C32 1.438(11) . ?
N3 C32A 1.451(16) . ?
N4 C29 1.3556(19) . ?
N4 C31 1.386(2) . ?
N4 C41 1.4436(19) . ?
N5 C50 1.3560(18) . ?
N5 C52 1.387(2) . ?
N5 C62 1.4425(19) . ?
N6 C50 1.3565(19) . ?
N6 C51 1.3882(19) . ?
N6 C53 1.4394(19) . ?
C8 N1A 1.264(14) . ?
C8 N2 1.284(7) . ?
C8 N1 1.410(6) . ?
C8 N2A 1.516(10) . ?
C30 C31 1.347(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C41 C46 1.394(2) . ?
C41 C42 1.396(2) . ?
C42 C43 1.395(2) . ?
C42 C47 1.502(2) . ?
C43 C44 1.392(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(2) . ?
C44 C48 1.513(2) . ?
C45 C46 1.396(2) . ?
C45 H45 0.9500 . ?
C46 C49 1.503(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.350(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.392(2) . ?
C53 C58 1.395(2) . ?
C54 C55 1.390(2) . ?
C54 C59 1.505(2) . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(3) . ?
C56 C60 1.510(3) . ?
C57 C58 1.389(2) . ?
C57 H57 0.9500 . ?
C58 C61 1.502(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.392(2) . ?
C62 C63 1.399(2) . ?
C63 C64 1.396(2) . ?
C63 C68 1.504(2) . ?
C64 C65 1.392(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(2) . ?
C65 C69 1.508(2) . ?
C66 C67 1.390(2) . ?
C66 H66 0.9500 . ?
C67 C70 1.507(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C1 C2 1.468(4) . ?
C1 C2A 1.508(7) . ?
C1 H1A 0.97(5) . ?
C1 H1B 1.01(4) . ?
C1 H1C 0.99(10) . ?
C1 H1D 0.84(11) . ?
C2 C7 1.397(4) . ?
C2 C3 1.405(5) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C2A C7A 1.374(9) . ?
C2A C3A 1.394(9) . ?
C3A C4A 1.407(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.359(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(11) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.410(10) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
O1C C1C 1.409(4) . ?
O1C C4C 1.415(4) . ?
C1C C2C 1.481(5) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C C3C 1.443(7) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.522(5) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C0D C1D 1.52(3) . ?
C0D H0D1 0.9800 . ?
C0D H0D2 0.9800 . ?
C0D H0D3 0.9800 . ?
C1D C2D 1.523(13) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.503(13) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.467(13) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.413(16) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
O1B C4B 1.405(7) . ?
O1B C1B 1.424(7) . ?
C1B C2B 1.519(7) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.509(8) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.516(6) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O1E C1E 1.399(12) . ?
O1E C4E 1.450(12) . ?
C1E C2E 1.441(13) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.486(13) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C4E 1.479(12) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
C11 C12 1.390(5) . ?
C11 C16 1.394(5) . ?
C11 N1 1.445(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.511(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 C18 1.521(5) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C19 1.499(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N1 C10 1.387(5) . ?
N2 C9 1.382(6) . ?
N2 C20 1.446(5) . ?
C9 C10 1.340(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C20 C25 1.398(6) . ?
C20 C21 1.398(6) . ?
C21 C22 1.392(5) . ?
C21 C26 1.505(6) . ?
C22 C23 1.395(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(6) . ?
C23 C27 1.520(6) . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C28 1.506(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11A C16A 1.388(10) . ?
C11A C12A 1.391(10) . ?
C11A N1A 1.463(11) . ?
C12A C13A 1.410(10) . ?
C12A C17A 1.500(12) . ?
C13A C14A 1.397(11) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(10) . ?
C14A C18A 1.516(11) . ?
C15A C16A 1.387(9) . ?
C15A H15A 0.9500 . ?
C16A C19A 1.515(11) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
N1A C10A 1.376(10) . ?
N2A C9A 1.394(10) . ?
N2A C20A 1.448(11) . ?
C9A C10A 1.323(9) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C20A C25A 1.395(11) . ?
C20A C21A 1.404(10) . ?
C21A C22A 1.375(9) . ?
C21A C26A 1.501(11) . ?
C22A C23A 1.384(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.398(11) . ?
C23A C27A 1.504(11) . ?
C24A C25A 1.376(10) . ?
C24A H24A 0.9500 . ?
C25A C28A 1.509(11) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C32 C33 1.386(8) . ?
C32 C37 1.400(7) . ?
C33 C34 1.410(7) . ?
C33 C38 1.498(7) . ?
C34 C35 1.392(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(6) . ?
C35 C39 1.524(7) . ?
C36 C37 1.398(7) . ?
C36 H36 0.9500 . ?
C37 C40 1.493(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32A C33A 1.390(10) . ?
C32A C37A 1.394(10) . ?
C33A C34A 1.404(10) . ?
C33A C38A 1.481(10) . ?
C34A C35A 1.367(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.369(10) . ?
C35A C39A 1.538(11) . ?
C36A C37A 1.395(11) . ?
C36A H36A 0.9500 . ?
C37A C40A 1.484(11) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
