#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:32:00 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300518 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/44/7134455.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_7134455
loop_
_publ_author_name
'Stoian, Corina'
'Schmidt, Nils'
'Kuczmera, Thomas J.'
'Puylaert, Pim'
'Lork, Enno'
'Nachtsheim, Boris J.'
'Hupf, Emanuel'
'Beckmann, Jens'
_publ_section_title
;
 Oxidative addition of diaryldichalcogenides to the
 diferrocenylphosphenium ion: synthesis, structure and organocatalytic
 activity
;
_journal_issue                   45
_journal_name_full               'Chemical Communications'
_journal_page_first              8256
_journal_page_last               8259
_journal_paper_doi               10.1039/D5CC01555C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C40 H36 Fe4 P Se1.97, B C24 F20, 0.03(Se)'
_chemical_formula_sum            'C64 H36 B F20 Fe4 P Se2'
_chemical_formula_weight         1608.03
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-13 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                100.509(2)
_cell_angle_beta                 95.382(2)
_cell_angle_gamma                92.036(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4185(6)
_cell_length_b                   13.8756(6)
_cell_length_c                   15.8321(7)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    106.00
_cell_measurement_theta_max      30.484
_cell_measurement_theta_min      2.193
_cell_volume                     2881.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      106.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            177357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.393
_diffrn_source                   'microfocus Ims X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.255
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+2.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15978
_reflns_number_total             17580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01555c2.cif
_cod_data_source_block           schmidtn240619
_cod_depositor_comments
'Adding full bibliography for 7134451--7134456.cif.'
_cod_database_code               7134455
_shelx_shelxl_version_number     2016/4
_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_max   0.581
_shelx_estimated_absorpt_t_min   0.466
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Se2(0.94) Se3(0.03) Se4(0.03)
3.a Ternary CH refined with riding coordinates:
 C54(H54)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C71(H71), C14(H14), C24(H24), C22(H22), C34(H34), C74(H74),
 C20(H20), C72(H72), C21(H21), C83(H83), C73(H73), C11(H11), C82(H82), C13(H13),
  C33(H33), C64(H64), C60(H60), C81(H81), C12(H12), C31(H31), C80(H80),
 C84(H84), C40(H40), C32(H32), C62(H62), C63(H63), C44(H44), C41(H41), C51(H51),
  C61(H61), C42(H42), C43(H43), C53(H53), C52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Se2 Se 0.31093(2) 0.09047(2) 0.71952(2) 0.02106(5) Uani 0.94 1 d . . P A 1
Se1 Se 0.16296(2) 0.31875(2) 0.75499(2) 0.02942(5) Uani 1 1 d . . . . .
Fe3 Fe -0.04874(2) 0.21809(2) 0.81679(2) 0.01598(5) Uani 1 1 d . . . . .
Fe1 Fe 0.42350(2) 0.22857(2) 0.93815(2) 0.01786(5) Uani 1 1 d . . . . .
Fe2 Fe 0.36994(2) 0.43981(2) 0.64098(2) 0.02206(5) Uani 1 1 d . . . . .
Fe4 Fe 0.30304(2) -0.08242(2) 0.54404(2) 0.02459(6) Uani 1 1 d . . . . .
P1 P 0.31185(3) 0.25386(3) 0.73915(3) 0.01826(8) Uani 1 1 d . . . . .
F111 F 0.02409(8) -0.43236(7) 0.85080(7) 0.0217(2) Uani 1 1 d . . . . .
F91 F 0.01882(8) -0.43688(7) 0.66109(6) 0.02004(19) Uani 1 1 d . . . . .
F105 F -0.12388(8) -0.32253(8) 0.91806(6) 0.02097(19) Uani 1 1 d . . . . .
F101 F -0.19425(7) -0.42831(8) 0.61531(6) 0.02030(19) Uani 1 1 d . . . . .
F125 F -0.03259(8) -0.11849(8) 0.92267(6) 0.0221(2) Uani 1 1 d . . . . .
F115 F 0.07826(8) -0.12121(7) 0.77385(7) 0.0220(2) Uani 1 1 d . . . . .
F121 F -0.26129(8) -0.22784(8) 0.67391(7) 0.0253(2) Uani 1 1 d . . . . .
F92 F 0.09006(9) -0.44989(9) 0.50772(7) 0.0296(2) Uani 1 1 d . . . . .
F95 F -0.09336(9) -0.12200(8) 0.63744(7) 0.0265(2) Uani 1 1 d . . . . .
F112 F 0.21191(9) -0.42355(9) 0.91817(7) 0.0289(2) Uani 1 1 d . . . . .
F123 F -0.33138(9) 0.03804(9) 0.88424(8) 0.0331(3) Uani 1 1 d . . . . .
F104 F -0.25572(9) -0.46108(9) 0.94272(7) 0.0302(2) Uani 1 1 d . . . . .
F124 F -0.15481(9) 0.01916(8) 0.97822(7) 0.0279(2) Uani 1 1 d . . . . .
F114 F 0.26969(9) -0.11741(9) 0.83816(8) 0.0320(3) Uani 1 1 d . . . . .
F122 F -0.38246(9) -0.08702(10) 0.73160(8) 0.0353(3) Uani 1 1 d . . . . .
F102 F -0.32188(9) -0.56544(9) 0.64205(8) 0.0309(2) Uani 1 1 d . . . . .
F113 F 0.33986(9) -0.27038(10) 0.90872(8) 0.0359(3) Uani 1 1 d . . . . .
F93 F 0.05490(10) -0.30800(11) 0.41164(7) 0.0383(3) Uani 1 1 d . . . . .
F103 F -0.35692(9) -0.58367(9) 0.80499(9) 0.0338(3) Uani 1 1 d . . . . .
F94 F -0.03182(11) -0.14218(11) 0.48219(8) 0.0393(3) Uani 1 1 d . . . . .
C115 C 0.10784(12) -0.19771(11) 0.80979(10) 0.0171(3) Uani 1 1 d . . . . .
C90 C -0.04410(11) -0.28017(11) 0.65757(10) 0.0150(3) Uani 1 1 d . . . . .
C110 C 0.03871(11) -0.27497(11) 0.81047(9) 0.0147(3) Uani 1 1 d . . . . .
C100 C -0.14938(11) -0.36839(11) 0.76573(10) 0.0140(3) Uani 1 1 d . . . . .
C105 C -0.17167(12) -0.38145(11) 0.84715(10) 0.0163(3) Uani 1 1 d . . . . .
C111 C 0.07898(12) -0.35005(12) 0.84775(10) 0.0169(3) Uani 1 1 d . . . . .
C101 C -0.20409(11) -0.43262(12) 0.69862(10) 0.0160(3) Uani 1 1 d . . . . .
C91 C 0.00473(11) -0.36120(12) 0.61912(10) 0.0164(3) Uani 1 1 d . . . . .
C121 C -0.23053(13) -0.16698(12) 0.74940(11) 0.0191(3) Uani 1 1 d . . . . .
C23 C 0.47888(14) 0.12817(13) 1.00768(12) 0.0245(3) Uani 1 1 d . . . . .
H23 H 0.547633 0.116275 1.019365 0.029 Uiso 1 1 calc R U . . .
C95 C -0.05301(13) -0.20746(13) 0.60807(10) 0.0194(3) Uani 1 1 d . . . . .
C120 C -0.13853(12) -0.17978(11) 0.79340(10) 0.0152(3) Uani 1 1 d . . . . .
C114 C 0.20734(13) -0.19399(13) 0.84215(11) 0.0219(3) Uani 1 1 d . . . . .
C125 C -0.11745(12) -0.11412(11) 0.87101(10) 0.0169(3) Uani 1 1 d . . . . .
C122 C -0.29501(13) -0.09508(14) 0.77771(12) 0.0238(3) Uani 1 1 d . . . . .
C94 C -0.02086(14) -0.21572(15) 0.52642(11) 0.0249(3) Uani 1 1 d . . . . .
C123 C -0.26927(14) -0.03126(12) 0.85509(12) 0.0232(3) Uani 1 1 d . . . . .
C92 C 0.04027(12) -0.37130(13) 0.53893(11) 0.0215(3) Uani 1 1 d . . . . .
C104 C -0.24008(13) -0.45154(13) 0.86209(11) 0.0207(3) Uani 1 1 d . . . . .
C112 C 0.17816(13) -0.34857(13) 0.88232(11) 0.0209(3) Uani 1 1 d . . . . .
C102 C -0.27322(12) -0.50427(12) 0.71051(12) 0.0207(3) Uani 1 1 d . . . . .
C71 C 0.03445(12) 0.13715(12) 0.73140(10) 0.0186(3) Uani 1 1 d . . . . .
H71 H 0.024866 0.129267 0.670259 0.022 Uiso 1 1 calc R U . . .
C10 C 0.39982(13) 0.28977(12) 0.83078(11) 0.0191(3) Uani 1 1 d . . . . .
C124 C -0.17999(14) -0.04087(12) 0.90199(11) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.49965(13) 0.25420(15) 0.83858(12) 0.0254(4) Uani 1 1 d . . . . .
H14 H 0.526687 0.205565 0.798015 0.031 Uiso 1 1 calc R U . . .
C24 C 0.41303(14) 0.07994(13) 0.93522(13) 0.0236(3) Uani 1 1 d . . . . .
H24 H 0.430344 0.030325 0.890033 0.028 Uiso 1 1 calc R U . . .
C93 C 0.02448(14) -0.29883(16) 0.49111(11) 0.0262(4) Uani 1 1 d . . . . .
C103 C -0.29142(13) -0.51392(13) 0.79246(12) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.42346(15) 0.19714(14) 1.05927(12) 0.0264(4) Uani 1 1 d . . . . .
H22 H 0.448629 0.239609 1.111573 0.032 Uiso 1 1 calc R U . . .
C34 C 0.45742(13) 0.32390(13) 0.64086(11) 0.0203(3) Uani 1 1 d . . . . .
H34 H 0.514074 0.320164 0.680662 0.024 Uiso 1 1 calc R U . . .
C74 C 0.08864(13) 0.19844(14) 0.87531(11) 0.0223(3) Uani 1 1 d . . . . .
H74 H 0.121022 0.238313 0.926381 0.027 Uiso 1 1 calc R U . . .
C20 C 0.31715(13) 0.11887(13) 0.94227(12) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.258980 0.099815 0.902838 0.028 Uiso 1 1 calc R U . . .
C72 C -0.00864(13) 0.07605(12) 0.78251(11) 0.0202(3) Uani 1 1 d . . . . .
H72 H -0.052440 0.019755 0.761419 0.024 Uiso 1 1 calc R U . . .
C21 C 0.32367(15) 0.19148(14) 1.01889(13) 0.0269(4) Uani 1 1 d . . . . .
H21 H 0.270542 0.229616 1.039524 0.032 Uiso 1 1 calc R U . . .
C113 C 0.24297(13) -0.27088(14) 0.87836(11) 0.0237(3) Uani 1 1 d . . . . .
C30 C 0.35486(12) 0.29706(13) 0.65030(11) 0.0201(3) Uani 1 1 d . . . . .
C83 C -0.20198(14) 0.21374(16) 0.80523(14) 0.0294(4) Uani 1 1 d . . . . .
H83 H -0.245708 0.156668 0.788665 0.035 Uiso 1 1 calc R U . . .
C73 C 0.02487(13) 0.11335(14) 0.87064(11) 0.0227(3) Uani 1 1 d . . . . .
H73 H 0.007510 0.085959 0.918415 0.027 Uiso 1 1 calc R U . . .
C70 C 0.09502(12) 0.21288(12) 0.78898(11) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.38993(18) 0.36140(13) 0.90705(12) 0.0290(4) Uani 1 1 d . . . . .
H11 H 0.332126 0.396567 0.920082 0.035 Uiso 1 1 calc R U . . .
C82 C -0.16475(14) 0.27145(16) 0.74850(14) 0.0303(4) Uani 1 1 d . . . . .
H82 H -0.179021 0.259655 0.687467 0.036 Uiso 1 1 calc R U . . .
C13 C 0.54952(16) 0.30488(17) 0.91735(13) 0.0348(5) Uani 1 1 d . . . . .
H13 H 0.616687 0.296769 0.938625 0.042 Uiso 1 1 calc R U . . .
C33 C 0.45823(14) 0.35699(15) 0.56103(12) 0.0269(4) Uani 1 1 d . . . . .
H33 H 0.515854 0.379632 0.538274 0.032 Uiso 1 1 calc R U . . .
C64 C 0.27008(18) -0.19987(15) 0.60047(14) 0.0329(4) Uani 1 1 d . . . . .
H64 H 0.212609 -0.208775 0.629550 0.040 Uiso 1 1 calc R U . . .
C60 C 0.36358(17) -0.15305(15) 0.63890(14) 0.0325(4) Uani 1 1 d . . . . .
H60 H 0.379602 -0.125193 0.698264 0.039 Uiso 1 1 calc R U . . .
C81 C -0.10268(16) 0.34960(15) 0.79886(18) 0.0380(5) Uani 1 1 d . . . . .
H81 H -0.067788 0.399493 0.777648 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4832(2) 0.36964(15) 0.95940(13) 0.0383(5) Uani 1 1 d . . . . .
H12 H 0.498404 0.411909 1.013836 0.046 Uiso 1 1 calc R U . . .
C31 C 0.29382(15) 0.31418(16) 0.57507(13) 0.0296(4) Uani 1 1 d . . . . .
H31 H 0.223149 0.303080 0.563875 0.036 Uiso 1 1 calc R U . . .
B1 B -0.07328(13) -0.27538(12) 0.75733(11) 0.0140(3) Uani 1 1 d . . . . .
C50 C 0.27743(18) 0.05598(14) 0.59878(13) 0.0331(4) Uani 1 1 d . . . . .
C80 C -0.10179(18) 0.34021(18) 0.88667(18) 0.0450(6) Uani 1 1 d . . . . .
H80 H -0.066457 0.383046 0.934638 0.054 Uiso 1 1 calc R U . . .
C84 C -0.16294(16) 0.25561(18) 0.89045(15) 0.0370(5) Uani 1 1 d . . . . .
H84 H -0.175288 0.231586 0.941190 0.044 Uiso 1 1 calc R U . . .
C40 C 0.33436(17) 0.52839(14) 0.75098(15) 0.0336(4) Uani 1 1 d . . . . .
H40 H 0.315196 0.507503 0.801308 0.040 Uiso 1 1 calc R U . . .
C32 C 0.35821(16) 0.35046(17) 0.52103(13) 0.0326(4) Uani 1 1 d . . . . .
H32 H 0.337971 0.367677 0.466841 0.039 Uiso 1 1 calc R U . . .
C62 C 0.37458(19) -0.20308(19) 0.49483(16) 0.0415(5) Uani 1 1 d . . . . .
H62 H 0.400072 -0.214409 0.440086 0.050 Uiso 1 1 calc R U . . .
C63 C 0.27784(18) -0.23085(15) 0.51121(14) 0.0348(4) Uani 1 1 d . . . . .
H63 H 0.226595 -0.264500 0.469742 0.042 Uiso 1 1 calc R U . . .
C44 C 0.43345(18) 0.55184(16) 0.73428(18) 0.0403(5) Uani 1 1 d . . . . .
H44 H 0.492901 0.549280 0.771261 0.048 Uiso 1 1 calc R U . . .
C41 C 0.26918(19) 0.54183(18) 0.67881(19) 0.0448(6) Uani 1 1 d . . . . .
H41 H 0.198260 0.531923 0.672724 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1848(2) 0.00529(17) 0.55885(16) 0.0427(6) Uani 1 1 d . . . . .
H54 H 0.123577 -0.006658 0.587713 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3463(2) 0.05661(17) 0.53504(15) 0.0470(6) Uani 1 1 d . . . . .
H51 H 0.412964 0.084480 0.544537 0.056 Uiso 1 1 calc R U . . .
C61 C 0.42804(18) -0.1552(2) 0.57382(17) 0.0422(5) Uani 1 1 d . . . . .
H61 H 0.495419 -0.129195 0.581289 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3266(2) 0.57219(19) 0.6177(2) 0.0536(7) Uani 1 1 d . . . . .
H42 H 0.301726 0.585200 0.562994 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4275(2) 0.57987(17) 0.6521(2) 0.0515(7) Uani 1 1 d . . . . .
H43 H 0.482617 0.600389 0.624939 0.062 Uiso 1 1 calc R U . . .
C53 C 0.1977(3) -0.02355(18) 0.46948(17) 0.0552(8) Uani 1 1 d . . . . .
H53 H 0.148710 -0.058101 0.426343 0.066 Uiso 1 1 calc R U . . .
C52 C 0.2963(3) 0.0080(2) 0.45543(16) 0.0632(10) Uani 1 1 d . . . . .
H52 H 0.323713 -0.002040 0.401504 0.076 Uiso 1 1 calc R U . . .
Se3 Se 0.4298(4) 0.0561(4) 0.7005(4) 0.0224(11) Uani 0.03 1 d . . P A -1
Se4 Se 0.2683(7) 0.1032(5) 0.7259(5) 0.0221(13) Uani 0.03 1 d . . P A -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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C70 Se1 P1 98.99(5) . . ?
SE2a P1 Se1 115.63(2) . . ?
SE2a C50 Fe4 116.13(10) . . ?
C71 Fe3 C72 40.58(6) . . ?
C71 Fe3 C83 124.39(8) . . ?
C71 Fe3 C73 68.52(7) . . ?
C71 Fe3 C82 108.46(8) . . ?
C71 Fe3 C81 122.60(9) . . ?
C74 Fe3 C71 69.45(7) . . ?
C74 Fe3 C72 68.73(7) . . ?
C74 Fe3 C83 154.29(8) . . ?
C74 Fe3 C73 40.66(7) . . ?
C74 Fe3 C82 163.34(8) . . ?
C74 Fe3 C81 125.79(9) . . ?
C74 Fe3 C80 107.23(9) . . ?
C74 Fe3 C84 119.39(8) . . ?
C72 Fe3 C73 40.52(7) . . ?
C83 Fe3 C72 106.60(8) . . ?
C83 Fe3 C73 119.42(8) . . ?
C83 Fe3 C82 40.58(8) . . ?
C70 Fe3 C71 41.29(7) . . ?
C70 Fe3 C74 41.22(7) . . ?
C70 Fe3 C72 68.61(7) . . ?
C70 Fe3 C83 162.66(8) . . ?
C70 Fe3 C73 68.50(7) . . ?
C70 Fe3 C82 126.45(7) . . ?
C70 Fe3 C81 109.32(8) . . ?
C70 Fe3 C80 121.99(9) . . ?
C70 Fe3 C84 156.20(9) . . ?
C82 Fe3 C72 121.13(8) . . ?
C82 Fe3 C73 155.26(8) . . ?
C81 Fe3 C72 157.04(9) . . ?
C81 Fe3 C83 68.20(8) . . ?
C81 Fe3 C73 161.82(9) . . ?
C81 Fe3 C82 40.44(9) . . ?
C80 Fe3 C71 158.01(10) . . ?
C80 Fe3 C72 160.17(10) . . ?
C80 Fe3 C83 68.15(10) . . ?
C80 Fe3 C73 123.95(10) . . ?
C80 Fe3 C82 68.16(10) . . ?
C80 Fe3 C81 40.68(11) . . ?
C84 Fe3 C71 160.07(9) . . ?
C84 Fe3 C72 122.85(9) . . ?
C84 Fe3 C83 40.46(9) . . ?
C84 Fe3 C73 105.69(8) . . ?
C84 Fe3 C82 68.37(9) . . ?
C84 Fe3 C81 68.63(10) . . ?
C84 Fe3 C80 40.85(11) . . ?
C23 Fe1 C24 40.70(7) . . ?
C23 Fe1 C20 68.22(7) . . ?
C23 Fe1 C21 68.27(8) . . ?
C23 Fe1 C11 159.79(8) . . ?
C23 Fe1 C13 103.43(8) . . ?
C23 Fe1 C12 121.50(8) . . ?
C10 Fe1 C23 155.01(8) . . ?
C10 Fe1 C24 123.36(7) . . ?
C10 Fe1 C22 164.35(8) . . ?
C10 Fe1 C20 112.83(7) . . ?
C10 Fe1 C21 129.92(7) . . ?
C10 Fe1 C11 41.18(7) . . ?
C10 Fe1 C13 68.62(7) . . ?
C10 Fe1 C12 68.53(7) . . ?
C14 Fe1 C23 117.14(8) . . ?
C14 Fe1 C10 41.60(7) . . ?
C14 Fe1 C24 108.61(8) . . ?
C14 Fe1 C22 149.96(8) . . ?
C14 Fe1 C20 129.83(8) . . ?
C14 Fe1 C21 168.20(8) . . ?
C14 Fe1 C11 69.58(8) . . ?
C14 Fe1 C13 40.41(8) . . ?
C14 Fe1 C12 68.41(9) . . ?
C24 Fe1 C20 40.33(7) . . ?
C22 Fe1 C23 40.64(8) . . ?
C22 Fe1 C24 68.30(8) . . ?
C22 Fe1 C20 68.25(8) . . ?
C22 Fe1 C21 40.65(8) . . ?
C22 Fe1 C11 124.32(8) . . ?
C22 Fe1 C13 115.01(8) . . ?
C22 Fe1 C12 103.83(8) . . ?
C21 Fe1 C24 68.01(8) . . ?
C21 Fe1 C20 40.45(8) . . ?
C11 Fe1 C24 158.68(8) . . ?
C11 Fe1 C20 123.76(8) . . ?
C11 Fe1 C21 109.17(8) . . ?
C11 Fe1 C13 68.62(10) . . ?
C13 Fe1 C24 124.60(9) . . ?
C13 Fe1 C20 163.91(9) . . ?
C13 Fe1 C21 150.96(9) . . ?
C12 Fe1 C24 159.89(9) . . ?
C12 Fe1 C20 155.76(10) . . ?
C12 Fe1 C21 118.82(9) . . ?
C12 Fe1 C11 40.72(9) . . ?
C12 Fe1 C13 40.33(11) . . ?
C34 Fe2 C33 40.93(7) . . ?
C34 Fe2 C31 69.80(8) . . ?
C34 Fe2 C40 123.72(8) . . ?
C34 Fe2 C32 68.80(8) . . ?
C34 Fe2 C44 107.59(9) . . ?
C34 Fe2 C41 160.29(9) . . ?
C34 Fe2 C42 157.93(10) . . ?
C34 Fe2 C43 122.63(10) . . ?
C30 Fe2 C34 41.78(7) . . ?
C30 Fe2 C33 69.29(7) . . ?
C30 Fe2 C31 41.59(7) . . ?
C30 Fe2 C40 110.86(8) . . ?
C30 Fe2 C32 68.82(8) . . ?
C30 Fe2 C44 126.64(9) . . ?
C30 Fe2 C41 124.25(9) . . ?
C30 Fe2 C42 157.38(11) . . ?
C30 Fe2 C43 162.00(11) . . ?
C33 Fe2 C31 68.68(8) . . ?
C33 Fe2 C40 157.23(9) . . ?
C33 Fe2 C32 40.56(8) . . ?
C31 Fe2 C40 127.53(9) . . ?
C31 Fe2 C32 40.28(8) . . ?
C40 Fe2 C32 162.10(9) . . ?
C44 Fe2 C33 119.82(9) . . ?
C44 Fe2 C31 164.75(9) . . ?
C44 Fe2 C40 40.61(9) . . ?
C44 Fe2 C32 154.04(10) . . ?
C44 Fe2 C41 68.10(11) . . ?
C41 Fe2 C33 158.31(9) . . ?
C41 Fe2 C31 109.00(10) . . ?
C41 Fe2 C40 40.55(10) . . ?
C41 Fe2 C32 123.78(10) . . ?
C42 Fe2 C33 120.63(10) . . ?
C42 Fe2 C31 119.62(12) . . ?
C42 Fe2 C40 68.44(11) . . ?
C42 Fe2 C32 104.65(11) . . ?
C42 Fe2 C44 68.59(12) . . ?
C42 Fe2 C41 40.33(11) . . ?
C42 Fe2 C43 40.35(13) . . ?
C43 Fe2 C33 104.38(10) . . ?
C43 Fe2 C31 153.41(11) . . ?
C43 Fe2 C40 68.15(10) . . ?
C43 Fe2 C32 117.98(10) . . ?
C43 Fe2 C44 40.79(11) . . ?
C43 Fe2 C41 67.55(11) . . ?
C64 Fe4 C60 40.48(9) . . ?
C50 Fe4 C64 121.94(9) . . ?
C50 Fe4 C60 108.50(8) . . ?
C50 Fe4 C62 161.56(11) . . ?
C50 Fe4 C63 156.88(10) . . ?
C50 Fe4 C54 41.56(9) . . ?
C50 Fe4 C51 41.48(10) . . ?
C50 Fe4 C61 124.89(10) . . ?
C50 Fe4 C53 68.64(9) . . ?
C50 Fe4 C52 68.60(10) . . ?
C62 Fe4 C64 67.88(10) . . ?
C62 Fe4 C60 67.83(9) . . ?
C62 Fe4 C63 40.34(10) . . ?
C62 Fe4 C54 155.86(10) . . ?
C62 Fe4 C51 124.13(12) . . ?
C62 Fe4 C61 40.75(10) . . ?
C62 Fe4 C53 121.38(10) . . ?
C62 Fe4 C52 107.89(12) . . ?
C63 Fe4 C64 40.50(9) . . ?
C63 Fe4 C60 68.04(9) . . ?
C63 Fe4 C54 119.73(10) . . ?
C63 Fe4 C61 68.13(10) . . ?
C63 Fe4 C53 106.12(10) . . ?
C63 Fe4 C52 123.07(10) . . ?
C54 Fe4 C64 105.70(11) . . ?
C54 Fe4 C60 123.31(10) . . ?
C54 Fe4 C61 160.43(10) . . ?
C54 Fe4 C53 40.92(11) . . ?
C54 Fe4 C52 69.39(14) . . ?
C51 Fe4 C64 158.71(9) . . ?
C51 Fe4 C60 123.31(10) . . ?
C51 Fe4 C63 159.67(10) . . ?
C51 Fe4 C54 70.31(12) . . ?
C51 Fe4 C61 108.68(12) . . ?
C51 Fe4 C53 68.99(13) . . ?
C51 Fe4 C52 40.55(11) . . ?
C61 Fe4 C64 67.77(10) . . ?
C61 Fe4 C60 39.94(10) . . ?
C53 Fe4 C64 122.37(12) . . ?
C53 Fe4 C60 159.38(13) . . ?
C53 Fe4 C61 158.22(12) . . ?
C52 Fe4 C64 159.15(12) . . ?
C52 Fe4 C60 158.81(14) . . ?
C52 Fe4 C61 123.28(14) . . ?
C52 Fe4 C53 40.92(15) . . ?
C10 P1 Se2 102.24(6) . . ?
C10 P1 Se1 113.34(6) . . ?
C10 P1 Se4 109.7(2) . . ?
C30 P1 Se2 111.08(6) . . ?
C30 P1 Se1 104.93(6) . . ?
C30 P1 C10 109.70(8) . . ?
C30 P1 Se4 119.2(2) . . ?
Se4 P1 Se1 99.7(3) . . ?
F115 C115 C110 119.25(14) . . ?
F115 C115 C114 116.15(14) . . ?
C114 C115 C110 124.58(15) . . ?
C91 C90 B1 118.47(13) . . ?
C95 C90 C91 113.51(14) . . ?
C95 C90 B1 127.68(14) . . ?
C115 C110 B1 118.46(13) . . ?
C111 C110 C115 113.62(14) . . ?
C111 C110 B1 127.34(14) . . ?
C105 C100 B1 119.35(13) . . ?
C101 C100 C105 113.49(14) . . ?
C101 C100 B1 126.83(13) . . ?
F105 C105 C100 119.19(14) . . ?
F105 C105 C104 116.12(14) . . ?
C104 C105 C100 124.69(15) . . ?
F111 C111 C110 121.76(14) . . ?
F111 C111 C112 114.53(14) . . ?
C112 C111 C110 123.68(15) . . ?
F101 C101 C100 121.45(14) . . ?
F101 C101 C102 114.71(14) . . ?
C102 C101 C100 123.83(15) . . ?
F91 C91 C90 119.32(13) . . ?
F91 C91 C92 116.07(14) . . ?
C92 C91 C90 124.61(15) . . ?
F121 C121 C120 119.39(14) . . ?
F121 C121 C122 116.19(15) . . ?
C122 C121 C120 124.42(16) . . ?
Fe1 C23 H23 126.0 . . ?
C24 C23 Fe1 69.96(10) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 Fe1 69.57(10) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.85(16) . . ?
F95 C95 C90 121.34(14) . . ?
F95 C95 C94 114.93(15) . . ?
C94 C95 C90 123.72(16) . . ?
C121 C120 B1 119.60(13) . . ?
C125 C120 C121 113.41(14) . . ?
C125 C120 B1 126.53(14) . . ?
F114 C114 C115 121.07(16) . . ?
F114 C114 C113 119.83(16) . . ?
C113 C114 C115 119.10(16) . . ?
F125 C125 C120 120.86(14) . . ?
F125 C125 C124 115.03(14) . . ?
C120 C125 C124 124.10(16) . . ?
F122 C122 C121 121.06(17) . . ?
F122 C122 C123 119.54(16) . . ?
C123 C122 C121 119.39(16) . . ?
F94 C94 C95 120.47(17) . . ?
F94 C94 C93 119.64(16) . . ?
C93 C94 C95 119.87(16) . . ?
F123 C123 C122 120.31(17) . . ?
F123 C123 C124 120.75(17) . . ?
C124 C123 C122 118.94(15) . . ?
F92 C92 C91 121.08(16) . . ?
F92 C92 C93 119.87(15) . . ?
C93 C92 C91 119.04(16) . . ?
F104 C104 C105 121.16(16) . . ?
F104 C104 C103 119.84(15) . . ?
C105 C104 C103 118.98(15) . . ?
F112 C112 C111 120.50(16) . . ?
F112 C112 C113 119.67(15) . . ?
C113 C112 C111 119.82(16) . . ?
F102 C102 C101 120.40(16) . . ?
F102 C102 C103 119.68(15) . . ?
C103 C102 C101 119.92(15) . . ?
Fe3 C71 H71 126.3 . . ?
C72 C71 Fe3 70.22(9) . . ?
C72 C71 H71 126.3 . . ?
C72 C71 C70 107.30(14) . . ?
C70 C71 Fe3 68.66(9) . . ?
C70 C71 H71 126.3 . . ?
P1 C10 Fe1 129.42(9) . . ?
C14 C10 Fe1 69.03(9) . . ?
C14 C10 P1 124.17(13) . . ?
C11 C10 Fe1 69.72(10) . . ?
C11 C10 P1 128.00(15) . . ?
C11 C10 C14 107.73(16) . . ?
F124 C124 C125 120.56(16) . . ?
F124 C124 C123 119.71(15) . . ?
C123 C124 C125 119.72(16) . . ?
Fe1 C14 H14 125.6 . . ?
C10 C14 Fe1 69.38(9) . . ?
C10 C14 H14 126.2 . . ?
C13 C14 Fe1 70.32(11) . . ?
C13 C14 C10 107.51(18) . . ?
C13 C14 H14 126.2 . . ?
Fe1 C24 H24 126.1 . . ?
C23 C24 Fe1 69.33(10) . . ?
C23 C24 H24 125.9 . . ?
C20 C24 Fe1 70.19(10) . . ?
C20 C24 C23 108.18(17) . . ?
C20 C24 H24 125.9 . . ?
F93 C93 C94 120.33(18) . . ?
F93 C93 C92 120.55(18) . . ?
C92 C93 C94 119.11(15) . . ?
F103 C103 C104 120.31(16) . . ?
F103 C103 C102 120.60(16) . . ?
C102 C103 C104 119.08(15) . . ?
Fe1 C22 H22 125.8 . . ?
C23 C22 Fe1 69.79(10) . . ?
C23 C22 H22 126.0 . . ?
C23 C22 C21 107.99(17) . . ?
C21 C22 Fe1 69.98(10) . . ?
C21 C22 H22 126.0 . . ?
Fe2 C34 H34 126.2 . . ?
C30 C34 Fe2 68.85(9) . . ?
C30 C34 H34 126.3 . . ?
C33 C34 Fe2 70.24(10) . . ?
C33 C34 H34 126.3 . . ?
C33 C34 C30 107.43(15) . . ?
Fe3 C74 H74 126.0 . . ?
C73 C74 Fe3 70.33(10) . . ?
C73 C74 H74 126.4 . . ?
C73 C74 C70 107.22(15) . . ?
C70 C74 Fe3 68.83(9) . . ?
C70 C74 H74 126.4 . . ?
Fe1 C20 H20 126.7 . . ?
C24 C20 Fe1 69.48(10) . . ?
C24 C20 H20 126.1 . . ?
C24 C20 C21 107.80(16) . . ?
C21 C20 Fe1 69.30(10) . . ?
C21 C20 H20 126.1 . . ?
Fe3 C72 H72 126.8 . . ?
C71 C72 Fe3 69.20(9) . . ?
C71 C72 H72 125.8 . . ?
C71 C72 C73 108.38(15) . . ?
C73 C72 Fe3 69.76(10) . . ?
C73 C72 H72 125.8 . . ?
Fe1 C21 H21 126.0 . . ?
C22 C21 Fe1 69.37(10) . . ?
C22 C21 C20 108.19(17) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 Fe1 70.26(10) . . ?
C20 C21 H21 125.9 . . ?
F113 C113 C114 120.51(17) . . ?
F113 C113 C112 120.32(17) . . ?
C112 C113 C114 119.17(15) . . ?
P1 C30 Fe2 124.73(10) . . ?
C34 C30 Fe2 69.37(10) . . ?
C34 C30 P1 125.98(13) . . ?
C34 C30 C31 107.69(15) . . ?
C31 C30 Fe2 70.22(11) . . ?
C31 C30 P1 126.31(14) . . ?
Fe3 C83 H83 126.4 . . ?
C82 C83 Fe3 69.87(11) . . ?
C82 C83 H83 125.8 . . ?
C84 C83 Fe3 69.47(11) . . ?
C84 C83 H83 125.8 . . ?
C84 C83 C82 108.4(2) . . ?
Fe3 C73 H73 127.1 . . ?
C74 C73 Fe3 69.00(10) . . ?
C74 C73 C72 108.55(15) . . ?
C74 C73 H73 125.7 . . ?
C72 C73 Fe3 69.72(9) . . ?
C72 C73 H73 125.7 . . ?
Se1 C70 Fe3 122.30(8) . . ?
C71 C70 Se1 124.75(12) . . ?
C71 C70 Fe3 70.05(9) . . ?
C74 C70 Se1 126.54(13) . . ?
C74 C70 Fe3 69.95(9) . . ?
C74 C70 C71 108.55(14) . . ?
Fe1 C11 H11 126.4 . . ?
C10 C11 Fe1 69.09(10) . . ?
C10 C11 H11 126.5 . . ?
C12 C11 Fe1 69.59(11) . . ?
C12 C11 C10 106.98(19) . . ?
C12 C11 H11 126.5 . . ?
Fe3 C82 H82 126.4 . . ?
C83 C82 Fe3 69.55(11) . . ?
C83 C82 H82 126.0 . . ?
C81 C82 Fe3 69.59(12) . . ?
C81 C82 C83 108.0(2) . . ?
C81 C82 H82 126.0 . . ?
Fe1 C13 H13 127.0 . . ?
C14 C13 Fe1 69.26(10) . . ?
C14 C13 H13 125.6 . . ?
C14 C13 C12 108.77(19) . . ?
C12 C13 Fe1 69.75(12) . . ?
C12 C13 H13 125.6 . . ?
Fe2 C33 H33 126.6 . . ?
C34 C33 Fe2 68.83(10) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 Fe2 70.32(12) . . ?
C32 C33 C34 108.44(16) . . ?
C32 C33 H33 125.8 . . ?
Fe4 C64 H64 126.1 . . ?
C60 C64 Fe4 70.10(12) . . ?
C60 C64 H64 126.1 . . ?
C63 C64 Fe4 69.29(12) . . ?
C63 C64 H64 126.1 . . ?
C63 C64 C60 107.8(2) . . ?
Fe4 C60 H60 126.5 . . ?
C64 C60 Fe4 69.42(11) . . ?
C64 C60 H60 126.0 . . ?
C61 C60 Fe4 69.66(13) . . ?
C61 C60 C64 108.0(2) . . ?
C61 C60 H60 126.0 . . ?
Fe3 C81 H81 126.1 . . ?
C82 C81 Fe3 69.97(11) . . ?
C82 C81 H81 126.1 . . ?
C82 C81 C80 107.8(2) . . ?
C80 C81 Fe3 69.41(12) . . ?
C80 C81 H81 126.1 . . ?
Fe1 C12 H12 126.5 . . ?
C11 C12 Fe1 69.69(11) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 Fe1 69.92(11) . . ?
C13 C12 C11 109.00(18) . . ?
C13 C12 H12 125.5 . . ?
Fe2 C31 H31 126.8 . . ?
C30 C31 Fe2 68.19(10) . . ?
C30 C31 H31 126.2 . . ?
C32 C31 Fe2 70.40(12) . . ?
C32 C31 C30 107.58(16) . . ?
C32 C31 H31 126.2 . . ?
C90 B1 C120 113.99(12) . . ?
C110 B1 C90 101.28(12) . . ?
C110 B1 C120 113.99(12) . . ?
C100 B1 C90 112.31(12) . . ?
C100 B1 C110 113.85(12) . . ?
C100 B1 C120 101.94(12) . . ?
Fe4 C50 Se4 125.0(2) . . ?
C54 C50 Se2 124.03(19) . . ?
C54 C50 Fe4 70.17(12) . . ?
C54 C50 Se4 110.1(3) . . ?
C51 C50 Se2 125.29(19) . . ?
C51 C50 Fe4 69.83(13) . . ?
C51 C50 C54 109.4(2) . . ?
C51 C50 Se4 140.5(3) . . ?
Fe3 C80 H80 126.2 . . ?
C81 C80 Fe3 69.91(12) . . ?
C81 C80 H80 125.9 . . ?
C81 C80 C84 108.2(2) . . ?
C84 C80 Fe3 69.56(12) . . ?
C84 C80 H80 125.9 . . ?
Fe3 C84 H84 125.7 . . ?
C83 C84 Fe3 70.07(11) . . ?
C83 C84 C80 107.7(2) . . ?
C83 C84 H84 126.2 . . ?
C80 C84 Fe3 69.60(12) . . ?
C80 C84 H84 126.2 . . ?
Fe2 C40 H40 126.3 . . ?
C44 C40 Fe2 69.40(13) . . ?
C44 C40 H40 126.3 . . ?
C41 C40 Fe2 69.55(13) . . ?
C41 C40 H40 126.3 . . ?
C41 C40 C44 107.4(2) . . ?
Fe2 C32 H32 127.6 . . ?
C33 C32 Fe2 69.12(11) . . ?
C33 C32 H32 125.6 . . ?
C31 C32 Fe2 69.32(12) . . ?
C31 C32 C33 108.85(16) . . ?
C31 C32 H32 125.6 . . ?
Fe4 C62 H62 125.1 . . ?
C50 SE2a P1 101.14(6) . . ?
C63 C62 Fe4 70.24(12) . . ?
C63 C62 H62 125.8 . . ?
C63 C62 C61 108.5(2) . . ?
C61 C62 Fe4 70.46(13) . . ?
C61 C62 H62 125.8 . . ?
Fe4 C63 H63 125.9 . . ?
C64 C63 Fe4 70.22(12) . . ?
C64 C63 H63 126.1 . . ?
C62 C63 Fe4 69.42(13) . . ?
C62 C63 C64 107.9(2) . . ?
C62 C63 H63 126.1 . . ?
Fe2 C44 H44 125.8 . . ?
C40 C44 Fe2 69.98(13) . . ?
C40 C44 H44 126.3 . . ?
C40 C44 C43 107.4(2) . . ?
C43 C44 Fe2 69.52(15) . . ?
C43 C44 H44 126.3 . . ?
Fe2 C41 H41 126.6 . . ?
C40 C41 Fe2 69.90(12) . . ?
C40 C41 H41 125.6 . . ?
C42 C41 Fe2 69.46(14) . . ?
C42 C41 C40 108.8(2) . . ?
C42 C41 H41 125.6 . . ?
Fe4 C54 H54 127.0 . . ?
C50 C54 Fe4 68.27(12) . . ?
C50 C54 H54 127.0 . . ?
C53 C54 Fe4 69.76(14) . . ?
C53 C54 C50 106.0(3) . . ?
C53 C54 H54 127.0 . . ?
Fe4 C51 H51 126.1 . . ?
C50 C51 Fe4 68.69(12) . . ?
C50 C51 H51 126.5 . . ?
C52 C51 Fe4 70.31(14) . . ?
C52 C51 C50 107.1(3) . . ?
C52 C51 H51 126.5 . . ?
Fe4 C61 H61 126.3 . . ?
C60 C61 Fe4 70.41(12) . . ?
C60 C61 C62 107.8(2) . . ?
C60 C61 H61 126.1 . . ?
C62 C61 Fe4 68.79(13) . . ?
C62 C61 H61 126.1 . . ?
Fe2 C42 H42 125.2 . . ?
C41 C42 Fe2 70.21(13) . . ?
C41 C42 H42 126.1 . . ?
C43 C42 Fe2 69.99(14) . . ?
C43 C42 C41 107.7(2) . . ?
C43 C42 H42 126.1 . . ?
Fe2 C43 H43 126.6 . . ?
C44 C43 Fe2 69.69(13) . . ?
C44 C43 H43 125.7 . . ?
C42 C43 Fe2 69.66(14) . . ?
C42 C43 C44 108.6(2) . . ?
C42 C43 H43 125.7 . . ?
Fe4 C53 H53 127.2 . . ?
C54 C53 Fe4 69.32(13) . . ?
C54 C53 H53 125.6 . . ?
C54 C53 C52 108.9(2) . . ?
C52 C53 Fe4 69.52(16) . . ?
C52 C53 H53 125.6 . . ?
Fe4 C52 H52 127.2 . . ?
C51 C52 Fe4 69.13(13) . . ?
C51 C52 C53 108.6(3) . . ?
C51 C52 H52 125.7 . . ?
C53 C52 Fe4 69.56(14) . . ?
C53 C52 H52 125.7 . . ?
C50 Se4 P1 101.0(3) . . ?
Se3 SE2a P1 107.9(2) . . ?
Se3 SE2a C50 86.7(2) . . ?
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
SE2a P1 2.2310(5) . ?
SE2a C50 1.891(2) . ?
SE2a Se3 1.719(5) . ?
Se1 P1 2.2371(5) . ?
Se1 C70 1.8878(16) . ?
Fe3 C71 2.0380(16) . ?
Fe3 C74 2.0344(17) . ?
Fe3 C72 2.0515(17) . ?
Fe3 C83 2.0449(18) . ?
Fe3 C73 2.0520(17) . ?
Fe3 C70 2.0195(16) . ?
Fe3 C82 2.0490(19) . ?
Fe3 C81 2.044(2) . ?
Fe3 C80 2.038(2) . ?
Fe3 C84 2.0370(19) . ?
Fe1 C23 2.0455(17) . ?
Fe1 C10 2.0387(16) . ?
Fe1 C14 2.0340(17) . ?
Fe1 C24 2.0539(17) . ?
Fe1 C22 2.0425(18) . ?
Fe1 C20 2.0633(17) . ?
Fe1 C21 2.0506(17) . ?
Fe1 C11 2.0471(18) . ?
Fe1 C13 2.0479(19) . ?
Fe1 C12 2.0457(19) . ?
Fe2 C34 2.0244(17) . ?
Fe2 C30 2.0174(17) . ?
Fe2 C33 2.0431(19) . ?
Fe2 C31 2.045(2) . ?
Fe2 C40 2.046(2) . ?
Fe2 C32 2.059(2) . ?
Fe2 C44 2.039(2) . ?
Fe2 C41 2.042(2) . ?
Fe2 C42 2.032(2) . ?
Fe2 C43 2.036(2) . ?
Fe4 C64 2.050(2) . ?
Fe4 C60 2.059(2) . ?
Fe4 C50 2.013(2) . ?
Fe4 C62 2.027(2) . ?
Fe4 C63 2.038(2) . ?
Fe4 C54 2.039(2) . ?
Fe4 C51 2.028(2) . ?
Fe4 C61 2.050(2) . ?
Fe4 C53 2.044(2) . ?
Fe4 C52 2.044(2) . ?
P1 C10 1.7663(18) . ?
P1 C30 1.7624(18) . ?
P1 Se4 2.118(7) . ?
F111 C111 1.3477(18) . ?
F91 C91 1.3510(19) . ?
F105 C105 1.3538(18) . ?
F101 C101 1.3497(18) . ?
F125 C125 1.3481(19) . ?
F115 C115 1.3477(18) . ?
F121 C121 1.3515(19) . ?
F92 C92 1.340(2) . ?
F95 C95 1.344(2) . ?
F112 C112 1.345(2) . ?
F123 C123 1.3413(19) . ?
F104 C104 1.3421(19) . ?
F124 C124 1.3422(19) . ?
F114 C114 1.3433(19) . ?
F122 C122 1.342(2) . ?
F102 C102 1.347(2) . ?
F113 C113 1.3425(19) . ?
F93 C93 1.3444(19) . ?
F103 C103 1.3382(19) . ?
F94 C94 1.343(2) . ?
C115 C110 1.395(2) . ?
C115 C114 1.380(2) . ?
C90 C91 1.393(2) . ?
C90 C95 1.388(2) . ?
C90 B1 1.653(2) . ?
C110 C111 1.389(2) . ?
C110 B1 1.651(2) . ?
C100 C105 1.392(2) . ?
C100 C101 1.387(2) . ?
C100 B1 1.649(2) . ?
C105 C104 1.380(2) . ?
C111 C112 1.389(2) . ?
C101 C102 1.386(2) . ?
C91 C92 1.383(2) . ?
C121 C120 1.393(2) . ?
C121 C122 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.426(3) . ?
C23 C22 1.420(3) . ?
C95 C94 1.387(2) . ?
C120 C125 1.388(2) . ?
C120 B1 1.659(2) . ?
C114 C113 1.380(3) . ?
C125 C124 1.391(2) . ?
C122 C123 1.381(3) . ?
C94 C93 1.375(3) . ?
C123 C124 1.373(3) . ?
C92 C93 1.375(3) . ?
C104 C103 1.381(3) . ?
C112 C113 1.375(3) . ?
C102 C103 1.372(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.418(2) . ?
C71 C70 1.431(2) . ?
C10 C14 1.446(2) . ?
C10 C11 1.437(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.410(3) . ?
C24 H24 0.9500 . ?
C24 C20 1.419(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.422(3) . ?
C34 H34 0.9500 . ?
C34 C30 1.441(2) . ?
C34 C33 1.422(2) . ?
C74 H74 0.9500 . ?
C74 C73 1.420(3) . ?
C74 C70 1.427(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.422(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.421(2) . ?
C21 H21 0.9500 . ?
C30 C31 1.442(2) . ?
C83 H83 0.9500 . ?
C83 C82 1.420(3) . ?
C83 C84 1.411(3) . ?
C73 H73 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.424(3) . ?
C82 H82 0.9500 . ?
C82 C81 1.415(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.411(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.422(3) . ?
C64 H64 0.9500 . ?
C64 C60 1.422(3) . ?
C64 C63 1.415(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.403(3) . ?
C81 H81 0.9500 . ?
C81 C80 1.419(4) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.413(3) . ?
C50 C54 1.438(3) . ?
C50 C51 1.431(4) . ?
C50 Se4 2.016(8) . ?
C80 H80 0.9500 . ?
C80 C84 1.422(4) . ?
C84 H84 0.9500 . ?
C40 H40 0.9500 . ?
C40 C44 1.418(3) . ?
C40 C41 1.417(4) . ?
C32 H32 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.402(4) . ?
C62 C61 1.420(4) . ?
C63 H63 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.420(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(4) . ?
C54 H54 1.0000 . ?
C54 C53 1.427(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.411(4) . ?
C61 H61 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.403(5) . ?
C43 H43 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.429(5) . ?
C52 H52 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
SE2a P1 C10 Fe1 -38.24(12) . . . . ?
SE2a P1 C10 C14 51.65(15) . . . . ?
SE2a P1 C10 C11 -132.42(14) . . . . ?
SE2a P1 C30 Fe2 -179.06(8) . . . . ?
Se1 P1 C10 Fe1 86.91(11) . . . . ?
Se1 P1 C10 C14 176.80(12) . . . . ?
Se1 P1 C10 C11 -7.28(17) . . . . ?
Se1 P1 C30 Fe2 55.31(11) . . . . ?
Se1 P1 C30 C34 143.79(14) . . . . ?
Se1 P1 C30 C31 -34.61(18) . . . . ?
Fe3 C71 C72 C73 -58.92(12) . . . . ?
Fe3 C71 C70 Se1 -116.10(12) . . . . ?
Fe3 C71 C70 C74 59.57(12) . . . . ?
Fe3 C74 C73 C72 58.65(12) . . . . ?
Fe3 C74 C70 Se1 115.94(13) . . . . ?
Fe3 C74 C70 C71 -59.63(11) . . . . ?
Fe3 C72 C73 C74 -58.20(12) . . . . ?
Fe3 C83 C82 C81 -59.20(13) . . . . ?
Fe3 C83 C84 C80 59.69(14) . . . . ?
Fe3 C82 C81 C80 -59.30(14) . . . . ?
Fe3 C81 C80 C84 -59.24(15) . . . . ?
Fe3 C80 C84 C83 -59.99(14) . . . . ?
Fe1 C23 C24 C20 -59.67(12) . . . . ?
Fe1 C23 C22 C21 59.80(12) . . . . ?
Fe1 C10 C14 C13 -60.26(12) . . . . ?
Fe1 C10 C11 C12 59.53(12) . . . . ?
Fe1 C14 C13 C12 -58.70(13) . . . . ?
Fe1 C24 C20 C21 -58.90(12) . . . . ?
Fe1 C22 C21 C20 59.76(12) . . . . ?
Fe1 C20 C21 C22 -59.20(12) . . . . ?
Fe1 C11 C12 C13 59.02(13) . . . . ?
Fe1 C13 C12 C11 -58.89(13) . . . . ?
Fe2 C34 C30 P1 -118.62(14) . . . . ?
Fe2 C34 C30 C31 60.02(13) . . . . ?
Fe2 C34 C33 C32 -59.35(15) . . . . ?
Fe2 C30 C31 C32 59.62(15) . . . . ?
Fe2 C33 C32 C31 -58.02(16) . . . . ?
Fe2 C31 C32 C33 57.89(16) . . . . ?
Fe2 C40 C44 C43 59.69(16) . . . . ?
Fe2 C40 C41 C42 -58.73(18) . . . . ?
Fe2 C44 C43 C42 58.93(19) . . . . ?
Fe2 C41 C42 C43 -60.22(18) . . . . ?
Fe2 C42 C43 C44 -58.95(17) . . . . ?
Fe4 C64 C60 C61 -59.15(16) . . . . ?
Fe4 C64 C63 C62 59.46(16) . . . . ?
Fe4 C60 C61 C62 -58.85(17) . . . . ?
Fe4 C50 C54 C53 -59.89(15) . . . . ?
Fe4 C50 C51 C52 60.12(18) . . . . ?
Fe4 C62 C63 C64 -59.95(15) . . . . ?
Fe4 C62 C61 C60 59.86(16) . . . . ?
Fe4 C54 C53 C52 -58.37(18) . . . . ?
Fe4 C51 C52 C53 58.49(18) . . . . ?
Fe4 C53 C52 C51 -58.23(19) . . . . ?
P1 Se1 C70 Fe3 179.46(8) . . . . ?
P1 Se1 C70 C71 -93.57(14) . . . . ?
P1 Se1 C70 C74 91.54(15) . . . . ?
P1 C10 C14 Fe1 -124.18(13) . . . . ?
P1 C10 C14 C13 175.56(13) . . . . ?
P1 C10 C11 Fe1 124.78(14) . . . . ?
P1 C10 C11 C12 -175.68(13) . . . . ?
P1 C30 C31 Fe2 119.15(15) . . . . ?
P1 C30 C31 C32 178.77(15) . . . . ?
F111 C111 C112 F112 -2.4(2) . . . . ?
F111 C111 C112 C113 176.28(15) . . . . ?
F91 C91 C92 F92 -3.2(2) . . . . ?
F91 C91 C92 C93 177.19(15) . . . . ?
F105 C105 C104 F104 -1.4(2) . . . . ?
F105 C105 C104 C103 179.95(15) . . . . ?
F101 C101 C102 F102 2.5(2) . . . . ?
F101 C101 C102 C103 -178.38(15) . . . . ?
F125 C125 C124 F124 -0.2(2) . . . . ?
F125 C125 C124 C123 -178.78(14) . . . . ?
F115 C115 C110 C111 178.77(13) . . . . ?
F115 C115 C110 B1 6.8(2) . . . . ?
F115 C115 C114 F114 0.6(2) . . . . ?
F115 C115 C114 C113 -178.79(15) . . . . ?
F121 C121 C120 C125 -178.34(14) . . . . ?
F121 C121 C120 B1 -5.6(2) . . . . ?
F121 C121 C122 F122 -0.4(2) . . . . ?
F121 C121 C122 C123 178.92(15) . . . . ?
F92 C92 C93 F93 2.8(3) . . . . ?
F92 C92 C93 C94 -175.74(16) . . . . ?
F95 C95 C94 F94 -0.7(3) . . . . ?
F95 C95 C94 C93 177.97(16) . . . . ?
F112 C112 C113 F113 1.1(3) . . . . ?
F112 C112 C113 C114 -179.43(16) . . . . ?
F123 C123 C124 F124 0.6(2) . . . . ?
F123 C123 C124 C125 179.13(15) . . . . ?
F104 C104 C103 F103 0.2(3) . . . . ?
F104 C104 C103 C102 -178.86(16) . . . . ?
F114 C114 C113 F113 -0.8(3) . . . . ?
F114 C114 C113 C112 179.73(16) . . . . ?
F122 C122 C123 F123 0.3(3) . . . . ?
F122 C122 C123 C124 179.43(16) . . . . ?
F102 C102 C103 F103 0.1(3) . . . . ?
F102 C102 C103 C104 179.18(16) . . . . ?
F94 C94 C93 F93 -2.1(3) . . . . ?
F94 C94 C93 C92 176.44(17) . . . . ?
C115 C110 C111 F111 -177.26(14) . . . . ?
C115 C110 C111 C112 0.8(2) . . . . ?
C115 C110 B1 C90 61.19(16) . . . . ?
C115 C110 B1 C100 -178.05(13) . . . . ?
C115 C110 B1 C120 -61.67(18) . . . . ?
C115 C114 C113 F113 178.58(16) . . . . ?
C115 C114 C113 C112 -0.9(3) . . . . ?
C90 C91 C92 F92 177.33(15) . . . . ?
C90 C91 C92 C93 -2.2(3) . . . . ?
C90 C95 C94 F94 -179.92(17) . . . . ?
C90 C95 C94 C93 -1.3(3) . . . . ?
C110 C115 C114 F114 179.17(15) . . . . ?
C110 C115 C114 C113 -0.2(3) . . . . ?
C110 C111 C112 F112 179.39(15) . . . . ?
C110 C111 C112 C113 -1.9(3) . . . . ?
C100 C105 C104 F104 178.39(15) . . . . ?
C100 C105 C104 C103 -0.3(3) . . . . ?
C100 C101 C102 F102 -178.50(15) . . . . ?
C100 C101 C102 C103 0.7(3) . . . . ?
C105 C100 C101 F101 177.95(14) . . . . ?
SE2a P1 C30 C34 -90.59(16) . . . . ?
SE2a P1 C30 C31 91.02(17) . . . . ?
C105 C100 C101 C102 -1.0(2) . . . . ?
C105 C100 B1 C90 172.49(13) . . . . ?
C105 C100 B1 C110 58.12(18) . . . . ?
C105 C100 B1 C120 -65.10(16) . . . . ?
C105 C104 C103 F103 178.86(15) . . . . ?
C105 C104 C103 C102 -0.2(3) . . . . ?
C111 C110 B1 C90 -109.50(16) . . . . ?
C111 C110 B1 C100 11.3(2) . . . . ?
C111 C110 B1 C120 127.64(16) . . . . ?
C111 C112 C113 F113 -177.56(16) . . . . ?
C111 C112 C113 C114 1.9(3) . . . . ?
C101 C100 C105 F105 -179.38(13) . . . . ?
C101 C100 C105 C104 0.8(2) . . . . ?
C101 C100 B1 C90 -14.6(2) . . . . ?
C101 C100 B1 C110 -128.94(16) . . . . ?
C101 C100 B1 C120 107.84(16) . . . . ?
C101 C102 C103 F103 -179.05(16) . . . . ?
C101 C102 C103 C104 0.0(3) . . . . ?
C91 C90 C95 F95 -176.40(15) . . . . ?
C91 C90 C95 C94 2.8(2) . . . . ?
C91 C90 B1 C110 61.46(16) . . . . ?
C91 C90 B1 C100 -60.38(18) . . . . ?
C91 C90 B1 C120 -175.68(13) . . . . ?
C91 C92 C93 F93 -177.62(16) . . . . ?
C91 C92 C93 C94 3.8(3) . . . . ?
C121 C120 C125 F125 178.10(14) . . . . ?
C121 C120 C125 C124 -1.4(2) . . . . ?
C121 C120 B1 C90 58.79(19) . . . . ?
C121 C120 B1 C110 174.41(14) . . . . ?
C121 C120 B1 C100 -62.46(17) . . . . ?
C121 C122 C123 F123 -179.06(16) . . . . ?
C121 C122 C123 C124 0.1(3) . . . . ?
C23 C24 C20 Fe1 59.13(12) . . . . ?
C23 C24 C20 C21 0.23(19) . . . . ?
C23 C22 C21 Fe1 -59.68(12) . . . . ?
C23 C22 C21 C20 0.1(2) . . . . ?
C95 C90 C91 F91 179.54(14) . . . . ?
C95 C90 C91 C92 -1.0(2) . . . . ?
C95 C90 B1 C110 -111.34(17) . . . . ?
C95 C90 B1 C100 126.82(17) . . . . ?
C95 C90 B1 C120 11.5(2) . . . . ?
C95 C94 C93 F93 179.27(17) . . . . ?
C95 C94 C93 C92 -2.2(3) . . . . ?
C120 C121 C122 F122 179.78(16) . . . . ?
C120 C121 C122 C123 -0.9(3) . . . . ?
C120 C125 C124 F124 179.26(14) . . . . ?
C120 C125 C124 C123 0.7(2) . . . . ?
C114 C115 C110 C111 0.3(2) . . . . ?
C114 C115 C110 B1 -171.68(15) . . . . ?
C125 C120 B1 C90 -129.55(16) . . . . ?
C125 C120 B1 C110 -13.9(2) . . . . ?
C125 C120 B1 C100 109.20(16) . . . . ?
C122 C121 C120 C125 1.4(2) . . . . ?
C122 C121 C120 B1 174.14(15) . . . . ?
C122 C123 C124 F124 -178.56(15) . . . . ?
C122 C123 C124 C125 0.0(2) . . . . ?
C71 C72 C73 Fe3 58.58(12) . . . . ?
C71 C72 C73 C74 0.4(2) . . . . ?
C10 P1 C30 Fe2 -66.76(12) . . . . ?
C10 P1 C30 C34 21.72(18) . . . . ?
C10 P1 C30 C31 -156.68(16) . . . . ?
C10 C14 C13 Fe1 59.66(12) . . . . ?
C10 C14 C13 C12 1.0(2) . . . . ?
C10 C11 C12 Fe1 -59.22(12) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C14 C10 C11 Fe1 -58.75(12) . . . . ?
C14 C10 C11 C12 0.78(19) . . . . ?
C14 C13 C12 Fe1 58.40(13) . . . . ?
P1 SE2a C50 Fe4 164.13(10) . . . . ?
P1 SE2a C50 C54 -113.04(16) . . . . ?
P1 SE2a C50 C51 81.22(19) . . . . ?
C14 C13 C12 C11 -0.5(2) . . . . ?
C24 C23 C22 Fe1 -59.73(12) . . . . ?
C24 C23 C22 C21 0.1(2) . . . . ?
C24 C20 C21 Fe1 59.01(12) . . . . ?
C24 C20 C21 C22 -0.19(19) . . . . ?
C22 C23 C24 Fe1 59.48(12) . . . . ?
C22 C23 C24 C20 -0.18(19) . . . . ?
C34 C30 C31 Fe2 -59.48(12) . . . . ?
C34 C30 C31 C32 0.1(2) . . . . ?
C34 C33 C32 Fe2 58.43(14) . . . . ?
Se3 SE2a C50 Fe4 56.5(2) . . . . ?
Se3 SE2a C50 C54 139.3(3) . . . . ?
Se3 SE2a C50 C51 -26.4(3) . . . . ?
C34 C33 C32 C31 0.4(3) . . . . ?
C72 C71 C70 Se1 -175.96(12) . . . . ?
C72 C71 C70 Fe3 -59.85(11) . . . . ?
C72 C71 C70 C74 -0.28(19) . . . . ?
C30 P1 C10 Fe1 -156.19(11) . . . . ?
C30 P1 C10 C14 -66.30(16) . . . . ?
C30 P1 C10 C11 109.63(16) . . . . ?
C30 C34 C33 Fe2 59.02(12) . . . . ?
C30 C34 C33 C32 -0.3(2) . . . . ?
C30 C31 C32 Fe2 -58.23(14) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C83 C82 C81 Fe3 59.17(13) . . . . ?
C83 C82 C81 C80 -0.1(2) . . . . ?
C73 C74 C70 Se1 176.08(12) . . . . ?
C73 C74 C70 Fe3 60.14(12) . . . . ?
C73 C74 C70 C71 0.51(19) . . . . ?
SE2a C50 C54 Fe4 -108.74(15) . . . . ?
SE2a C50 C54 C53 -168.63(15) . . . . ?
C70 C71 C72 Fe3 58.87(11) . . . . ?
C70 C71 C72 C73 -0.05(19) . . . . ?
C70 C74 C73 Fe3 -59.19(12) . . . . ?
C70 C74 C73 C72 -0.5(2) . . . . ?
C11 C10 C14 Fe1 59.19(12) . . . . ?
C11 C10 C14 C13 -1.08(19) . . . . ?
C82 C83 C84 Fe3 -59.23(13) . . . . ?
C82 C83 C84 C80 0.5(2) . . . . ?
C82 C81 C80 Fe3 59.65(14) . . . . ?
C82 C81 C80 C84 0.4(2) . . . . ?
C33 C34 C30 Fe2 -59.90(13) . . . . ?
C33 C34 C30 P1 -178.52(14) . . . . ?
C33 C34 C30 C31 0.1(2) . . . . ?
C64 C60 C61 Fe4 59.01(15) . . . . ?
C64 C60 C61 C62 0.2(3) . . . . ?
C60 C64 C63 Fe4 -59.74(14) . . . . ?
C60 C64 C63 C62 -0.3(2) . . . . ?
C81 C80 C84 Fe3 59.45(14) . . . . ?
C81 C80 C84 C83 -0.5(2) . . . . ?
B1 C90 C91 F91 5.8(2) . . . . ?
B1 C90 C91 C92 -174.83(15) . . . . ?
B1 C90 C95 F95 -3.3(3) . . . . ?
B1 C90 C95 C94 175.91(16) . . . . ?
B1 C110 C111 F111 -6.2(2) . . . . ?
B1 C110 C111 C112 171.91(15) . . . . ?
B1 C100 C105 F105 -5.5(2) . . . . ?
B1 C100 C105 C104 174.67(15) . . . . ?
B1 C100 C101 F101 4.7(2) . . . . ?
B1 C100 C101 C102 -174.32(15) . . . . ?
B1 C120 C125 F125 6.0(2) . . . . ?
B1 C120 C125 C124 -173.45(15) . . . . ?
C50 C54 C53 Fe4 58.93(14) . . . . ?
C50 C54 C53 C52 0.6(3) . . . . ?
C50 C51 C52 Fe4 -59.09(17) . . . . ?
C50 C51 C52 C53 -0.6(3) . . . . ?
C84 C83 C82 Fe3 58.99(14) . . . . ?
C84 C83 C82 C81 -0.2(2) . . . . ?
SE2a C50 C51 Fe4 108.34(15) . . . . ?
SE2a C50 C51 C52 168.47(18) . . . . ?
C40 C44 C43 Fe2 -59.99(15) . . . . ?
C40 C44 C43 C42 -1.1(3) . . . . ?
C40 C41 C42 Fe2 59.00(17) . . . . ?
C40 C41 C42 C43 -1.2(3) . . . . ?
C63 C64 C60 Fe4 59.22(14) . . . . ?
C63 C64 C60 C61 0.1(2) . . . . ?
C63 C62 C61 Fe4 -60.20(16) . . . . ?
C63 C62 C61 C60 -0.3(3) . . . . ?
C44 C40 C41 Fe2 59.30(15) . . . . ?
C44 C40 C41 C42 0.6(3) . . . . ?
C41 C40 C44 Fe2 -59.39(16) . . . . ?
C41 C40 C44 C43 0.3(3) . . . . ?
C41 C42 C43 Fe2 60.36(18) . . . . ?
C41 C42 C43 C44 1.4(3) . . . . ?
C54 C50 C51 Fe4 -59.16(15) . . . . ?
C54 C50 C51 C52 1.0(3) . . . . ?
C54 C53 C52 Fe4 58.25(17) . . . . ?
C54 C53 C52 C51 0.0(3) . . . . ?
C51 C50 C54 Fe4 58.95(16) . . . . ?
C51 C50 C54 C53 -0.9(2) . . . . ?
C61 C62 C63 Fe4 60.33(17) . . . . ?
C61 C62 C63 C64 0.4(3) . . . . ?
Se4 P1 C10 Fe1 -23.5(3) . . . . ?
Se4 P1 C10 C14 66.4(3) . . . . ?
Se4 P1 C10 C11 -117.7(3) . . . . ?
Se4 P1 C30 Fe2 165.6(3) . . . . ?
Se4 P1 C30 C34 -105.9(3) . . . . ?
Se4 P1 C30 C31 75.7(3) . . . . ?
Se4 C50 C54 Fe4 -121.1(2) . . . . ?
Se4 C50 C54 C53 179.0(3) . . . . ?
Se4 C50 C51 Fe4 121.0(4) . . . . ?
Se4 C50 C51 C52 -178.9(4) . . . . ?
