#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:32:00 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300518 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/44/7134456.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_7134456
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         'C32 H28 Fe2 P Te2, B C24 F20, 1[CH2Cl2]'
_chemical_formula_sum            'C57 H30 B Cl2 F20 Fe2 P Te2'
_chemical_formula_weight         1574.39
_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
_audit_creation_date             2024-07-09
_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                104.965(2)
_cell_angle_beta                 103.652(2)
_cell_angle_gamma                92.341(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3907(6)
_cell_length_b                   15.4524(8)
_cell_length_c                   18.1339(9)
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.03
_cell_volume                     2717.3(3)
_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)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122020
_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         27.501
_diffrn_reflns_theta_min         2.029
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1325 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.7280.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       needle
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0224
_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)+(0.0233P)²+2.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12032
_reflns_number_total             12481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01555c2.cif
_cod_data_source_block           stoianc240709
_cod_depositor_comments
'Adding full bibliography for 7134451--7134456.cif.'
_cod_database_code               7134456
_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   0.757
_shelx_estimated_absorpt_t_min   0.465
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C34(H34), C11(H11), C31(H31), C33(H33), C43(H43), C40(H40),
 C54(H54), C51(H51), C32(H32), C44(H44), C63(H63), C65(H65), C61(H61), C41(H41),
  C12(H12), C24(H24), C14(H14), C23(H23), C64(H64), C53(H53), C42(H42),
 C13(H13), C62(H62), C20(H20), C22(H22), C52(H52), C21(H21)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 219Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per formula unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Te2 Te 0.40400(2) 0.71669(2) 0.24032(2) 0.02076(3) Uani 1 1 d . . . . .
Te1 Te 0.01538(2) 0.61607(2) 0.11307(2) 0.02488(4) Uani 1 1 d . . . . .
Fe2 Fe 0.23963(3) 0.59133(2) 0.36992(2) 0.01537(5) Uani 1 1 d . . . . .
Fe1 Fe -0.07572(3) 0.85479(2) 0.22647(2) 0.01748(6) Uani 1 1 d . . . . .
P1 P 0.16571(4) 0.71421(3) 0.23403(3) 0.01420(8) Uani 1 1 d . . . . .
F71 F 0.41894(11) 0.70936(8) 0.62412(6) 0.0238(2) Uani 1 1 d . . . . .
F81 F -0.00036(11) 0.68298(8) 0.66344(7) 0.0231(2) Uani 1 1 d . . . . .
F101 F 0.31119(11) 0.92619(7) 0.83076(7) 0.0212(2) Uani 1 1 d . . . . .
F91 F 0.37017(12) 0.63476(7) 0.85404(6) 0.0233(2) Uani 1 1 d . . . . .
F85 F 0.35904(11) 0.89102(8) 0.67792(7) 0.0241(2) Uani 1 1 d . . . . .
F105 F 0.09493(12) 0.64563(7) 0.82101(7) 0.0253(2) Uani 1 1 d . . . . .
F93 F 0.30550(12) 0.35134(7) 0.67054(7) 0.0257(2) Uani 1 1 d . . . . .
F95 F 0.17610(12) 0.59929(7) 0.58160(6) 0.0219(2) Uani 1 1 d . . . . .
F75 F 0.49378(12) 0.81870(8) 0.90183(6) 0.0255(2) Uani 1 1 d . . . . .
F94 F 0.20480(12) 0.42674(7) 0.55262(7) 0.0238(2) Uani 1 1 d . . . . .
F103 F 0.04861(13) 0.90833(8) 1.00466(7) 0.0281(3) Uani 1 1 d . . . . .
F104 F -0.00312(13) 0.72701(8) 0.93849(8) 0.0300(3) Uani 1 1 d . . . . .
F82 F -0.15122(11) 0.74138(8) 0.54874(7) 0.0281(3) Uani 1 1 d . . . . .
F84 F 0.20604(13) 0.94808(9) 0.56578(8) 0.0320(3) Uani 1 1 d . . . . .
F92 F 0.38697(13) 0.45822(8) 0.82252(7) 0.0263(2) Uani 1 1 d . . . . .
F102 F 0.20720(12) 1.00667(7) 0.94860(7) 0.0252(2) Uani 1 1 d . . . . .
F83 F -0.05044(13) 0.87418(9) 0.49804(7) 0.0327(3) Uani 1 1 d . . . . .
F72 F 0.67842(13) 0.73787(10) 0.63951(8) 0.0342(3) Uani 1 1 d . . . . .
F74 F 0.75185(13) 0.84247(9) 0.91515(8) 0.0351(3) Uani 1 1 d . . . . .
F73 F 0.84990(12) 0.80524(11) 0.78449(9) 0.0403(3) Uani 1 1 d . . . . .
C50 C 0.15905(18) 0.53337(12) 0.07818(11) 0.0193(4) Uani 1 1 d . . . . .
C80 C 0.18976(18) 0.78031(12) 0.67527(10) 0.0172(3) Uani 1 1 d . . . . .
C70 C 0.43953(18) 0.76488(12) 0.76153(11) 0.0172(3) Uani 1 1 d . . . . .
C55 C 0.2240(2) 0.55305(15) 0.02449(12) 0.0285(4) Uani 1 1 d . . . . .
H55 H 0.204063 0.603020 0.003993 0.034 Uiso 1 1 calc R U . . .
C34 C 0.23111(19) 0.72695(12) 0.39750(11) 0.0191(4) Uani 1 1 d . . . . .
H34 H 0.304387 0.771824 0.410787 0.023 Uiso 1 1 calc R U . . .
C30 C 0.14923(17) 0.68374(12) 0.31939(10) 0.0165(3) Uani 1 1 d . . . . .
C71 C 0.49731(19) 0.74442(12) 0.69812(11) 0.0197(4) Uani 1 1 d . . . . .
C91 C 0.32308(18) 0.58530(12) 0.77781(11) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.10324(19) 0.88909(13) 0.30877(12) 0.0228(4) Uani 1 1 d . . . . .
H11 H 0.121808 0.882690 0.360849 0.027 Uiso 1 1 calc R U . . .
C31 C 0.05145(18) 0.61965(14) 0.32585(12) 0.0226(4) Uani 1 1 d . . . . .
H31 H -0.015144 0.581060 0.283535 0.027 Uiso 1 1 calc R U . . .
C33 C 0.1823(2) 0.69024(14) 0.45096(11) 0.0238(4) Uani 1 1 d . . . . .
H33 H 0.217146 0.706781 0.506646 0.029 Uiso 1 1 calc R U . . .
C95 C 0.22934(18) 0.56960(12) 0.64502(11) 0.0176(3) Uani 1 1 d . . . . .
C104 C 0.07566(19) 0.77635(13) 0.91191(11) 0.0209(4) Uani 1 1 d . . . . .
C60 C 0.40180(17) 0.81751(13) 0.18095(11) 0.0188(3) Uani 1 1 d . . . . .
C43 C 0.3797(2) 0.53974(14) 0.44074(12) 0.0267(4) Uani 1 1 d . . . . .
H43 H 0.409473 0.561686 0.496588 0.032 Uiso 1 1 calc R U . . .
C81 C 0.05566(19) 0.74866(12) 0.64045(11) 0.0184(3) Uani 1 1 d . . . . .
C92 C 0.33452(19) 0.49430(13) 0.76336(11) 0.0193(4) Uani 1 1 d . . . . .
C75 C 0.53237(19) 0.79733(12) 0.83383(11) 0.0198(4) Uani 1 1 d . . . . .
C94 C 0.24208(18) 0.47808(12) 0.62756(11) 0.0186(3) Uani 1 1 d . . . . .
C82 C -0.02528(18) 0.77774(13) 0.58171(11) 0.0207(4) Uani 1 1 d . . . . .
C84 C 0.1555(2) 0.88205(13) 0.59006(11) 0.0219(4) Uani 1 1 d . . . . .
C101 C 0.23380(18) 0.87372(12) 0.85589(11) 0.0178(3) Uani 1 1 d . . . . .
C40 C 0.3618(2) 0.51896(13) 0.30834(12) 0.0242(4) Uani 1 1 d . . . . .
H40 H 0.377525 0.524130 0.260063 0.029 Uiso 1 1 calc R U . . .
C85 C 0.23352(18) 0.84995(12) 0.64822(11) 0.0190(3) Uani 1 1 d . . . . .
C105 C 0.13064(19) 0.73547(12) 0.85093(11) 0.0192(3) Uani 1 1 d . . . . .
C93 C 0.29320(18) 0.43984(12) 0.68690(12) 0.0192(4) Uani 1 1 d . . . . .
C54 C 0.3186(2) 0.49836(19) 0.00141(14) 0.0397(6) Uani 1 1 d . . . . .
H54 H 0.363348 0.511034 -0.035278 0.048 Uiso 1 1 calc R U . . .
C10 C 0.11346(17) 0.82292(12) 0.23888(11) 0.0173(3) Uani 1 1 d . . . . .
C103 C 0.10023(19) 0.86796(13) 0.94521(11) 0.0203(4) Uani 1 1 d . . . . .
C51 C 0.1865(2) 0.45931(14) 0.10659(13) 0.0273(4) Uani 1 1 d . . . . .
H51 H 0.140172 0.444999 0.141985 0.033 Uiso 1 1 calc R U . . .
C100 C 0.21417(18) 0.78111(12) 0.82051(10) 0.0166(3) Uani 1 1 d . . . . .
C32 C 0.0727(2) 0.62463(16) 0.40737(13) 0.0273(4) Uani 1 1 d . . . . .
H32 H 0.022066 0.589872 0.429004 0.033 Uiso 1 1 calc R U . . .
C102 C 0.17992(19) 0.91742(12) 0.91639(11) 0.0191(4) Uani 1 1 d . . . . .
C44 C 0.4353(2) 0.56871(14) 0.38518(12) 0.0250(4) Uani 1 1 d . . . . .
H44 H 0.508527 0.613368 0.397457 0.030 Uiso 1 1 calc R U . . .
C83 C 0.0254(2) 0.84509(14) 0.55582(11) 0.0221(4) Uani 1 1 d . . . . .
C72 C 0.6320(2) 0.75758(14) 0.70397(12) 0.0243(4) Uani 1 1 d . . . . .
C63 C 0.4041(2) 0.95036(16) 0.10452(14) 0.0321(5) Uani 1 1 d . . . . .
H63 H 0.404456 0.996066 0.078161 0.039 Uiso 1 1 calc R U . . .
C90 C 0.26885(18) 0.62811(12) 0.72056(11) 0.0171(3) Uani 1 1 d . . . . .
C65 C 0.40788(19) 0.90710(14) 0.22274(12) 0.0239(4) Uani 1 1 d . . . . .
H65 H 0.411399 0.922756 0.277455 0.029 Uiso 1 1 calc R U . . .
C61 C 0.39798(19) 0.79369(15) 0.10109(12) 0.0240(4) Uani 1 1 d . . . . .
H61 H 0.394884 0.732265 0.072900 0.029 Uiso 1 1 calc R U . . .
C41 C 0.2602(2) 0.45993(13) 0.31627(13) 0.0275(4) Uani 1 1 d . . . . .
H41 H 0.195745 0.419228 0.274236 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0597(2) 0.96630(13) 0.28468(14) 0.0281(4) Uani 1 1 d . . . . .
H12 H 0.044144 1.020783 0.318492 0.034 Uiso 1 1 calc R U . . .
C24 C -0.23740(19) 0.77480(14) 0.14626(13) 0.0253(4) Uani 1 1 d . . . . .
H24 H -0.238865 0.739698 0.094589 0.030 Uiso 1 1 calc R U . . .
C14 C 0.07591(18) 0.86042(13) 0.17304(12) 0.0219(4) Uani 1 1 d . . . . .
H14 H 0.073237 0.831348 0.119624 0.026 Uiso 1 1 calc R U . . .
C23 C -0.26614(19) 0.86548(14) 0.16720(14) 0.0289(4) Uani 1 1 d . . . . .
H23 H -0.290390 0.901778 0.132141 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4088(2) 0.97355(15) 0.18423(14) 0.0287(4) Uani 1 1 d . . . . .
H64 H 0.412677 1.035040 0.212455 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3481(2) 0.42614(18) 0.03114(16) 0.0437(7) Uani 1 1 d . . . . .
H53 H 0.414167 0.389968 0.015812 0.052 Uiso 1 1 calc R U . . .
C42 C 0.2724(2) 0.47266(14) 0.39812(13) 0.0286(4) Uani 1 1 d . . . . .
H42 H 0.217891 0.441484 0.420399 0.034 Uiso 1 1 calc R U . . .
C13 C 0.04370(19) 0.94859(14) 0.20260(14) 0.0275(4) Uani 1 1 d . . . . .
H13 H 0.015811 0.989230 0.172116 0.033 Uiso 1 1 calc R U . . .
C62 C 0.3988(2) 0.86098(17) 0.06308(13) 0.0299(5) Uani 1 1 d . . . . .
H62 H 0.395631 0.845569 0.008422 0.036 Uiso 1 1 calc R U . . .
C74 C 0.6690(2) 0.81054(13) 0.84297(12) 0.0244(4) Uani 1 1 d . . . . .
C20 C -0.2062(2) 0.74563(13) 0.21550(13) 0.0254(4) Uani 1 1 d . . . . .
H20 H -0.183398 0.687465 0.218393 0.030 Uiso 1 1 calc R U . . .
C22 C -0.2523(2) 0.89222(14) 0.24956(15) 0.0316(5) Uani 1 1 d . . . . .
H22 H -0.265749 0.949819 0.279452 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2818(2) 0.40619(16) 0.08312(16) 0.0395(6) Uani 1 1 d . . . . .
H52 H 0.301545 0.355757 0.102990 0.047 Uiso 1 1 calc R U . . .
C73 C 0.7188(2) 0.79133(14) 0.77756(13) 0.0271(4) Uani 1 1 d . . . . .
C21 C -0.2148(2) 0.81844(15) 0.28013(14) 0.0300(4) Uani 1 1 d . . . . .
H21 H -0.198488 0.817851 0.333792 0.036 Uiso 1 1 calc R U . . .
B1 B 0.2769(2) 0.73940(13) 0.74500(12) 0.0161(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
Cl Cl 0.1484 0.1585 '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'
Te Te -0.5308 1.6751 '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
C60 Te2 P1 93.52(5) . . ?
C50 Te1 P1 96.36(5) . . ?
C34 Fe2 C31 69.58(8) . . ?
C34 Fe2 C33 40.69(8) . . ?
C34 Fe2 C40 127.45(8) . . ?
C34 Fe2 C32 68.78(8) . . ?
C34 Fe2 C44 108.04(8) . . ?
C34 Fe2 C41 164.97(8) . . ?
C34 Fe2 C42 153.25(8) . . ?
C30 Fe2 C34 41.42(7) . . ?
C30 Fe2 C31 41.24(7) . . ?
C30 Fe2 C33 68.78(7) . . ?
C30 Fe2 C43 158.75(9) . . ?
C30 Fe2 C40 114.04(7) . . ?
C30 Fe2 C32 68.73(8) . . ?
C30 Fe2 C44 126.59(8) . . ?
C30 Fe2 C41 128.25(8) . . ?
C30 Fe2 C42 160.71(9) . . ?
C31 Fe2 C33 68.83(8) . . ?
C31 Fe2 C40 127.67(8) . . ?
C31 Fe2 C32 40.77(8) . . ?
C31 Fe2 C44 163.85(8) . . ?
C31 Fe2 C41 109.68(9) . . ?
C31 Fe2 C42 121.21(9) . . ?
C33 Fe2 C40 159.44(9) . . ?
C33 Fe2 C32 40.64(9) . . ?
C33 Fe2 C41 154.07(8) . . ?
C33 Fe2 C42 116.57(8) . . ?
C43 Fe2 C34 119.20(8) . . ?
C43 Fe2 C31 154.58(8) . . ?
C43 Fe2 C33 101.59(8) . . ?
C43 Fe2 C40 68.29(8) . . ?
C43 Fe2 C32 116.95(8) . . ?
C43 Fe2 C44 40.96(8) . . ?
C43 Fe2 C41 68.26(9) . . ?
C43 Fe2 C42 40.52(9) . . ?
C32 Fe2 C40 159.84(9) . . ?
C32 Fe2 C41 121.10(9) . . ?
C32 Fe2 C42 102.63(9) . . ?
C44 Fe2 C33 120.45(8) . . ?
C44 Fe2 C40 40.44(8) . . ?
C44 Fe2 C32 154.57(8) . . ?
C44 Fe2 C41 68.24(9) . . ?
C44 Fe2 C42 68.38(9) . . ?
C41 Fe2 C40 40.45(8) . . ?
C42 Fe2 C40 68.04(8) . . ?
C42 Fe2 C41 40.48(8) . . ?
C11 Fe1 C12 40.79(8) . . ?
C11 Fe1 C24 159.06(8) . . ?
C11 Fe1 C14 69.55(8) . . ?
C11 Fe1 C23 159.09(8) . . ?
C11 Fe1 C13 68.47(8) . . ?
C11 Fe1 C20 123.39(8) . . ?
C11 Fe1 C22 123.39(9) . . ?
C11 Fe1 C21 107.94(9) . . ?
C10 Fe1 C11 41.44(7) . . ?
C10 Fe1 C12 68.61(8) . . ?
C10 Fe1 C24 123.74(8) . . ?
C10 Fe1 C14 41.44(7) . . ?
C10 Fe1 C23 156.66(9) . . ?
C10 Fe1 C13 68.45(7) . . ?
C10 Fe1 C20 111.63(8) . . ?
C10 Fe1 C22 162.84(9) . . ?
C10 Fe1 C21 127.78(8) . . ?
C12 Fe1 C13 40.02(9) . . ?
C12 Fe1 C20 156.52(9) . . ?
C12 Fe1 C21 119.53(9) . . ?
C24 Fe1 C12 159.58(9) . . ?
C24 Fe1 C13 124.90(9) . . ?
C24 Fe1 C20 40.21(9) . . ?
C24 Fe1 C21 67.96(9) . . ?
C14 Fe1 C12 68.14(9) . . ?
C14 Fe1 C24 109.19(8) . . ?
C14 Fe1 C23 119.29(9) . . ?
C14 Fe1 C13 40.27(8) . . ?
C14 Fe1 C20 128.68(8) . . ?
C14 Fe1 C22 152.48(9) . . ?
C14 Fe1 C21 166.04(8) . . ?
C23 Fe1 C12 121.78(8) . . ?
C23 Fe1 C24 40.41(8) . . ?
C23 Fe1 C13 105.18(8) . . ?
C23 Fe1 C20 67.83(8) . . ?
C23 Fe1 C21 68.08(9) . . ?
C20 Fe1 C13 163.38(9) . . ?
C22 Fe1 C12 104.77(8) . . ?
C22 Fe1 C24 67.76(9) . . ?
C22 Fe1 C23 40.30(10) . . ?
C22 Fe1 C13 117.34(8) . . ?
C22 Fe1 C20 67.80(8) . . ?
C22 Fe1 C21 40.50(9) . . ?
C21 Fe1 C13 152.77(9) . . ?
C21 Fe1 C20 40.46(8) . . ?
Te2 P1 Te1 115.940(18) . . ?
C30 P1 Te2 104.94(6) . . ?
C30 P1 Te1 112.05(6) . . ?
C30 P1 C10 108.92(8) . . ?
C10 P1 Te2 110.56(6) . . ?
C10 P1 Te1 104.39(6) . . ?
C55 C50 Te1 118.99(15) . . ?
C51 C50 Te1 120.69(15) . . ?
C51 C50 C55 120.30(19) . . ?
C81 C80 B1 120.18(16) . . ?
C85 C80 C81 112.99(17) . . ?
C85 C80 B1 126.73(16) . . ?
C71 C70 B1 118.92(16) . . ?
C75 C70 C71 113.01(17) . . ?
C75 C70 B1 127.74(16) . . ?
C50 C55 H55 120.5 . . ?
C54 C55 C50 118.9(2) . . ?
C54 C55 H55 120.5 . . ?
Fe2 C34 H34 126.1 . . ?
C30 C34 Fe2 69.25(10) . . ?
C30 C34 H34 126.3 . . ?
C33 C34 Fe2 69.97(11) . . ?
C33 C34 H34 126.3 . . ?
C33 C34 C30 107.43(17) . . ?
P1 C30 Fe2 129.91(10) . . ?
C34 C30 Fe2 69.33(10) . . ?
C34 C30 P1 123.41(14) . . ?
C31 C30 Fe2 69.62(10) . . ?
C31 C30 P1 128.42(14) . . ?
C31 C30 C34 108.03(16) . . ?
F71 C71 C70 119.51(17) . . ?
F71 C71 C72 115.54(17) . . ?
C72 C71 C70 124.96(18) . . ?
F91 C91 C92 115.68(16) . . ?
F91 C91 C90 119.42(16) . . ?
C92 C91 C90 124.90(17) . . ?
Fe1 C11 H11 126.2 . . ?
C10 C11 Fe1 68.52(10) . . ?
C10 C11 H11 126.7 . . ?
C12 C11 Fe1 70.14(11) . . ?
C12 C11 H11 126.7 . . ?
C12 C11 C10 106.63(18) . . ?
Fe2 C31 H31 126.3 . . ?
C30 C31 Fe2 69.14(10) . . ?
C30 C31 H31 126.3 . . ?
C32 C31 Fe2 69.76(11) . . ?
C32 C31 C30 107.33(18) . . ?
C32 C31 H31 126.3 . . ?
Fe2 C33 H33 126.8 . . ?
C34 C33 Fe2 69.35(10) . . ?
C34 C33 H33 125.7 . . ?
C34 C33 C32 108.61(17) . . ?
C32 C33 Fe2 69.72(11) . . ?
C32 C33 H33 125.7 . . ?
F95 C95 C94 114.58(16) . . ?
F95 C95 C90 121.38(16) . . ?
C94 C95 C90 124.04(17) . . ?
F104 C104 C105 120.33(17) . . ?
F104 C104 C103 119.54(17) . . ?
C103 C104 C105 120.12(17) . . ?
C65 C60 Te2 119.44(14) . . ?
C65 C60 C61 120.84(18) . . ?
C61 C60 Te2 119.70(15) . . ?
Fe2 C43 H43 125.6 . . ?
C44 C43 Fe2 69.81(11) . . ?
C44 C43 H43 126.0 . . ?
C42 C43 Fe2 70.20(12) . . ?
C42 C43 H43 126.0 . . ?
C42 C43 C44 108.03(18) . . ?
F81 C81 C80 118.91(16) . . ?
F81 C81 C82 116.32(17) . . ?
C82 C81 C80 124.74(17) . . ?
F92 C92 C91 121.02(17) . . ?
F92 C92 C93 119.76(16) . . ?
C91 C92 C93 119.21(17) . . ?
F75 C75 C70 120.90(17) . . ?
F75 C75 C74 114.87(17) . . ?
C70 C75 C74 124.22(18) . . ?
F94 C94 C95 120.22(17) . . ?
F94 C94 C93 119.73(16) . . ?
C93 C94 C95 120.05(17) . . ?
F82 C82 C81 121.33(18) . . ?
F82 C82 C83 119.37(18) . . ?
C81 C82 C83 119.29(17) . . ?
F84 C84 C85 120.62(18) . . ?
F84 C84 C83 119.64(17) . . ?
C83 C84 C85 119.73(18) . . ?
F101 C101 C100 119.02(16) . . ?
F101 C101 C102 116.23(16) . . ?
C102 C101 C100 124.75(17) . . ?
Fe2 C40 H40 126.9 . . ?
C44 C40 Fe2 69.10(11) . . ?
C44 C40 H40 126.0 . . ?
C44 C40 C41 108.02(18) . . ?
C41 C40 Fe2 69.60(11) . . ?
C41 C40 H40 126.0 . . ?
F85 C85 C80 120.94(17) . . ?
F85 C85 C84 114.88(16) . . ?
C84 C85 C80 124.18(18) . . ?
F105 C105 C104 114.58(16) . . ?
F105 C105 C100 121.30(16) . . ?
C104 C105 C100 124.10(17) . . ?
F93 C93 C92 120.76(17) . . ?
F93 C93 C94 120.42(17) . . ?
C94 C93 C92 118.81(17) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.7(2) . . ?
C53 C54 H54 119.7 . . ?
P1 C10 Fe1 126.25(10) . . ?
C11 C10 Fe1 70.04(10) . . ?
C11 C10 P1 126.28(14) . . ?
C11 C10 C14 108.27(16) . . ?
C14 C10 Fe1 70.17(10) . . ?
C14 C10 P1 125.45(14) . . ?
F103 C103 C104 120.78(17) . . ?
F103 C103 C102 120.64(17) . . ?
C104 C103 C102 118.59(17) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(2) . . ?
C52 C51 H51 120.2 . . ?
C101 C100 B1 119.22(15) . . ?
C105 C100 C101 113.03(16) . . ?
C105 C100 B1 127.48(16) . . ?
Fe2 C32 H32 126.8 . . ?
C31 C32 Fe2 69.47(11) . . ?
C31 C32 H32 125.7 . . ?
C33 C32 Fe2 69.64(11) . . ?
C33 C32 C31 108.59(17) . . ?
C33 C32 H32 125.7 . . ?
F102 C102 C101 120.78(17) . . ?
F102 C102 C103 119.83(16) . . ?
C103 C102 C101 119.37(17) . . ?
Fe2 C44 H44 125.8 . . ?
C43 C44 Fe2 69.23(11) . . ?
C43 C44 H44 126.1 . . ?
C40 C44 Fe2 70.46(11) . . ?
C40 C44 C43 107.82(19) . . ?
C40 C44 H44 126.1 . . ?
F83 C83 C82 120.72(18) . . ?
F83 C83 C84 120.33(18) . . ?
C84 C83 C82 118.95(17) . . ?
F72 C72 C71 120.86(18) . . ?
F72 C72 C73 120.05(18) . . ?
C73 C72 C71 119.09(18) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.34(19) . . ?
C91 C90 B1 119.41(16) . . ?
C95 C90 C91 112.96(16) . . ?
C95 C90 B1 127.01(16) . . ?
C60 C65 H65 120.2 . . ?
C64 C65 C60 119.57(19) . . ?
C64 C65 H65 120.2 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(2) . . ?
C62 C61 H61 120.5 . . ?
Fe2 C41 H41 126.1 . . ?
C40 C41 Fe2 69.95(11) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 Fe2 69.43(11) . . ?
C42 C41 C40 107.90(19) . . ?
C42 C41 H41 126.1 . . ?
Fe1 C12 H12 126.7 . . ?
C11 C12 Fe1 69.07(11) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 Fe1 70.29(12) . . ?
C13 C12 C11 108.96(18) . . ?
C13 C12 H12 125.5 . . ?
Fe1 C24 H24 125.8 . . ?
C23 C24 Fe1 69.78(11) . . ?
C23 C24 H24 125.9 . . ?
C20 C24 Fe1 70.09(12) . . ?
C20 C24 H24 125.9 . . ?
C20 C24 C23 108.22(19) . . ?
Fe1 C14 H14 126.2 . . ?
C10 C14 Fe1 68.40(10) . . ?
C10 C14 H14 126.4 . . ?
C13 C14 Fe1 70.58(12) . . ?
C13 C14 C10 107.29(18) . . ?
C13 C14 H14 126.4 . . ?
Fe1 C23 H23 125.9 . . ?
C24 C23 Fe1 69.82(11) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 Fe1 69.74(12) . . ?
C22 C23 C24 107.77(19) . . ?
C22 C23 H23 126.1 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0(2) . . ?
C65 C64 H64 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0(2) . . ?
C52 C53 H53 120.0 . . ?
Fe2 C42 H42 126.3 . . ?
C43 C42 Fe2 69.28(11) . . ?
C43 C42 C41 108.22(19) . . ?
C43 C42 H42 125.9 . . ?
C41 C42 Fe2 70.09(11) . . ?
C41 C42 H42 125.9 . . ?
Fe1 C13 H13 127.2 . . ?
C12 C13 Fe1 69.69(12) . . ?
C12 C13 C14 108.85(17) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 Fe1 69.15(11) . . ?
C14 C13 H13 125.6 . . ?
C63 C62 C61 120.2(2) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
F74 C74 C75 120.37(18) . . ?
F74 C74 C73 120.00(18) . . ?
C73 C74 C75 119.63(18) . . ?
Fe1 C20 H20 126.2 . . ?
C24 C20 Fe1 69.70(11) . . ?
C24 C20 H20 125.9 . . ?
C24 C20 C21 108.18(18) . . ?
C21 C20 Fe1 69.73(12) . . ?
C21 C20 H20 125.9 . . ?
Fe1 C22 H22 125.8 . . ?
C23 C22 Fe1 69.96(12) . . ?
C23 C22 H22 125.7 . . ?
C23 C22 C21 108.51(19) . . ?
C21 C22 Fe1 70.04(12) . . ?
C21 C22 H22 125.7 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
F73 C73 C72 120.03(19) . . ?
F73 C73 C74 120.92(19) . . ?
C74 C73 C72 119.05(19) . . ?
Fe1 C21 H21 125.9 . . ?
C20 C21 Fe1 69.82(12) . . ?
C20 C21 H21 126.3 . . ?
C22 C21 Fe1 69.47(12) . . ?
C22 C21 C20 107.3(2) . . ?
C22 C21 H21 126.3 . . ?
C80 B1 C70 112.32(14) . . ?
C80 B1 C90 114.18(15) . . ?
C100 B1 C80 102.90(14) . . ?
C100 B1 C70 115.15(15) . . ?
C100 B1 C90 112.96(14) . . ?
C90 B1 C70 99.88(14) . . ?
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
Te2 P1 2.4499(5) . ?
Te2 C60 2.1081(18) . ?
Te1 P1 2.4541(5) . ?
Te1 C50 2.1086(18) . ?
Fe2 C34 2.0358(18) . ?
Fe2 C30 2.0347(17) . ?
Fe2 C31 2.0412(19) . ?
Fe2 C33 2.0440(19) . ?
Fe2 C43 2.036(2) . ?
Fe2 C40 2.0610(19) . ?
Fe2 C32 2.045(2) . ?
Fe2 C44 2.0432(19) . ?
Fe2 C41 2.056(2) . ?
Fe2 C42 2.048(2) . ?
Fe1 C11 2.0413(19) . ?
Fe1 C10 2.0210(18) . ?
Fe1 C12 2.056(2) . ?
Fe1 C24 2.053(2) . ?
Fe1 C14 2.0447(19) . ?
Fe1 C23 2.052(2) . ?
Fe1 C13 2.064(2) . ?
Fe1 C20 2.0580(19) . ?
Fe1 C22 2.049(2) . ?
Fe1 C21 2.057(2) . ?
P1 C30 1.7726(18) . ?
P1 C10 1.7734(18) . ?
F71 C71 1.353(2) . ?
F81 C81 1.352(2) . ?
F101 C101 1.350(2) . ?
F91 C91 1.356(2) . ?
F85 C85 1.348(2) . ?
F105 C105 1.354(2) . ?
F93 C93 1.341(2) . ?
F95 C95 1.354(2) . ?
F75 C75 1.351(2) . ?
F94 C94 1.340(2) . ?
F103 C103 1.339(2) . ?
F104 C104 1.345(2) . ?
F82 C82 1.335(2) . ?
F84 C84 1.345(2) . ?
F92 C92 1.348(2) . ?
F102 C102 1.341(2) . ?
F83 C83 1.343(2) . ?
F72 C72 1.337(2) . ?
F74 C74 1.341(2) . ?
F73 C73 1.341(2) . ?
C50 C55 1.394(3) . ?
C50 C51 1.385(3) . ?
C80 C81 1.396(3) . ?
C80 C85 1.394(3) . ?
C80 B1 1.655(3) . ?
C70 C71 1.391(3) . ?
C70 C75 1.387(3) . ?
C70 B1 1.657(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C30 1.439(2) . ?
C34 C33 1.418(3) . ?
C30 C31 1.435(3) . ?
C71 C72 1.381(3) . ?
C91 C92 1.378(3) . ?
C91 C90 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.437(3) . ?
C11 C12 1.428(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.423(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.420(3) . ?
C95 C94 1.386(3) . ?
C95 C90 1.388(3) . ?
C104 C105 1.384(3) . ?
C104 C103 1.375(3) . ?
C60 C65 1.387(3) . ?
C60 C61 1.389(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.427(3) . ?
C43 C42 1.414(3) . ?
C81 C82 1.378(3) . ?
C92 C93 1.379(3) . ?
C75 C74 1.390(3) . ?
C94 C93 1.369(3) . ?
C82 C83 1.380(3) . ?
C84 C85 1.384(3) . ?
C84 C83 1.376(3) . ?
C101 C100 1.393(2) . ?
C101 C102 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C44 1.419(3) . ?
C40 C41 1.423(3) . ?
C105 C100 1.390(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.375(4) . ?
C10 C14 1.438(3) . ?
C103 C102 1.379(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(3) . ?
C100 B1 1.648(3) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C72 C73 1.379(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(3) . ?
C63 C62 1.383(3) . ?
C90 B1 1.655(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.384(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.420(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.418(3) . ?
C24 C20 1.413(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.413(3) . ?
C64 H64 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.377(4) . ?
C42 H42 0.9500 . ?
C13 H13 0.9500 . ?
C62 H62 0.9500 . ?
C74 C73 1.373(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.421(3) . ?
C52 H52 0.9500 . ?
C21 H21 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
Te2 P1 C30 Fe2 -40.36(13) . . . . ?
Te2 P1 C30 C34 49.66(16) . . . . ?
Te2 P1 C30 C31 -135.18(16) . . . . ?
Te2 P1 C10 Fe1 174.27(9) . . . . ?
Te2 P1 C10 C11 -94.99(16) . . . . ?
Te2 P1 C10 C14 83.96(16) . . . . ?
Te2 C60 C65 C64 178.88(15) . . . . ?
Te2 C60 C61 C62 -178.96(14) . . . . ?
Te1 P1 C30 Fe2 86.25(12) . . . . ?
Te1 P1 C30 C34 176.28(13) . . . . ?
Te1 P1 C30 C31 -8.56(19) . . . . ?
Te1 P1 C10 Fe1 48.92(12) . . . . ?
Te1 P1 C10 C11 139.66(15) . . . . ?
Te1 P1 C10 C14 -41.39(17) . . . . ?
Te1 C50 C55 C54 -179.89(15) . . . . ?
Te1 C50 C51 C52 -179.68(16) . . . . ?
Fe2 C34 C30 P1 -124.93(14) . . . . ?
Fe2 C34 C30 C31 59.06(13) . . . . ?
Fe2 C34 C33 C32 -58.82(14) . . . . ?
Fe2 C30 C31 C32 59.55(13) . . . . ?
Fe2 C31 C32 C33 58.81(14) . . . . ?
Fe2 C33 C32 C31 -58.70(14) . . . . ?
Fe2 C43 C44 C40 -60.15(13) . . . . ?
Fe2 C43 C42 C41 59.48(14) . . . . ?
Fe2 C40 C44 C43 59.38(13) . . . . ?
Fe2 C40 C41 C42 -59.28(14) . . . . ?
Fe2 C41 C42 C43 -58.97(14) . . . . ?
Fe1 C11 C10 P1 -120.91(15) . . . . ?
Fe1 C11 C10 C14 60.00(13) . . . . ?
Fe1 C11 C12 C13 -59.13(14) . . . . ?
Fe1 C10 C14 C13 60.14(13) . . . . ?
Fe1 C12 C13 C14 -58.17(14) . . . . ?
Fe1 C24 C23 C22 -59.65(14) . . . . ?
Fe1 C24 C20 C21 59.31(14) . . . . ?
Fe1 C14 C13 C12 58.49(14) . . . . ?
Fe1 C23 C22 C21 -59.64(15) . . . . ?
Fe1 C20 C21 C22 59.60(14) . . . . ?
Fe1 C22 C21 C20 -59.82(14) . . . . ?
P1 C30 C31 Fe2 125.38(15) . . . . ?
P1 C30 C31 C32 -175.07(14) . . . . ?
P1 C10 C14 Fe1 120.98(15) . . . . ?
P1 C10 C14 C13 -178.87(14) . . . . ?
F71 C71 C72 F72 1.2(3) . . . . ?
F71 C71 C72 C73 -178.67(18) . . . . ?
F81 C81 C82 F82 -1.2(3) . . . . ?
F81 C81 C82 C83 179.59(16) . . . . ?
F101 C101 C100 C105 -178.87(16) . . . . ?
F101 C101 C100 B1 -4.4(2) . . . . ?
F101 C101 C102 F102 -1.6(3) . . . . ?
F101 C101 C102 C103 -179.76(16) . . . . ?
F91 C91 C92 F92 1.3(3) . . . . ?
F91 C91 C92 C93 -177.74(16) . . . . ?
F91 C91 C90 C95 177.78(16) . . . . ?
F91 C91 C90 B1 6.2(3) . . . . ?
F105 C105 C100 C101 176.69(16) . . . . ?
F105 C105 C100 B1 2.7(3) . . . . ?
F95 C95 C94 F94 0.9(2) . . . . ?
F95 C95 C94 C93 -179.24(16) . . . . ?
F95 C95 C90 C91 -179.06(16) . . . . ?
F95 C95 C90 B1 -8.2(3) . . . . ?
F75 C75 C74 F74 -0.2(3) . . . . ?
F75 C75 C74 C73 -179.69(18) . . . . ?
F94 C94 C93 F93 -0.4(3) . . . . ?
F94 C94 C93 C92 178.16(16) . . . . ?
F103 C103 C102 F102 0.7(3) . . . . ?
F103 C103 C102 C101 178.85(17) . . . . ?
F104 C104 C105 F105 1.9(3) . . . . ?
F104 C104 C105 C100 -179.24(17) . . . . ?
F104 C104 C103 F103 1.2(3) . . . . ?
F104 C104 C103 C102 -179.19(17) . . . . ?
F82 C82 C83 F83 0.0(3) . . . . ?
F82 C82 C83 C84 -179.88(17) . . . . ?
F84 C84 C85 F85 1.3(3) . . . . ?
F84 C84 C85 C80 -178.35(17) . . . . ?
F84 C84 C83 F83 0.5(3) . . . . ?
F84 C84 C83 C82 -179.62(17) . . . . ?
F92 C92 C93 F93 -0.5(3) . . . . ?
F92 C92 C93 C94 -179.03(16) . . . . ?
F72 C72 C73 F73 0.6(3) . . . . ?
F72 C72 C73 C74 -179.58(19) . . . . ?
F74 C74 C73 F73 -1.0(3) . . . . ?
F74 C74 C73 C72 179.25(19) . . . . ?
C50 C55 C54 C53 -0.2(3) . . . . ?
C50 C51 C52 C53 -0.7(3) . . . . ?
C80 C81 C82 F82 176.95(16) . . . . ?
C80 C81 C82 C83 -2.3(3) . . . . ?
C70 C71 C72 F72 -178.41(18) . . . . ?
C70 C71 C72 C73 1.7(3) . . . . ?
C70 C75 C74 F74 179.82(18) . . . . ?
C70 C75 C74 C73 0.3(3) . . . . ?
C55 C50 C51 C52 1.8(3) . . . . ?
C55 C54 C53 C52 1.3(3) . . . . ?
C34 C30 C31 Fe2 -58.88(12) . . . . ?
C34 C30 C31 C32 0.7(2) . . . . ?
C34 C33 C32 Fe2 58.59(13) . . . . ?
C34 C33 C32 C31 -0.1(2) . . . . ?
C30 P1 C10 Fe1 -70.92(13) . . . . ?
C30 P1 C10 C11 19.83(19) . . . . ?
C30 P1 C10 C14 -161.23(16) . . . . ?
C30 C34 C33 Fe2 59.35(12) . . . . ?
C30 C34 C33 C32 0.5(2) . . . . ?
C30 C31 C32 Fe2 -59.16(13) . . . . ?
C30 C31 C32 C33 -0.3(2) . . . . ?
C71 C70 C75 F75 -178.54(16) . . . . ?
C71 C70 C75 C74 1.5(3) . . . . ?
C71 C70 B1 C80 -52.9(2) . . . . ?
C71 C70 B1 C100 -170.25(16) . . . . ?
C71 C70 B1 C90 68.47(19) . . . . ?
C71 C72 C73 F73 -179.51(19) . . . . ?
C71 C72 C73 C74 0.3(3) . . . . ?
C91 C92 C93 F93 178.59(16) . . . . ?
C91 C92 C93 C94 0.1(3) . . . . ?
C91 C90 B1 C80 -171.44(16) . . . . ?
C91 C90 B1 C70 68.52(19) . . . . ?
C91 C90 B1 C100 -54.3(2) . . . . ?
C11 C10 C14 Fe1 -59.92(13) . . . . ?
C11 C10 C14 C13 0.2(2) . . . . ?
C11 C12 C13 Fe1 58.38(14) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C33 C34 C30 Fe2 -59.80(12) . . . . ?
C33 C34 C30 P1 175.26(13) . . . . ?
C33 C34 C30 C31 -0.7(2) . . . . ?
C95 C94 C93 F93 179.81(16) . . . . ?
C95 C94 C93 C92 -1.7(3) . . . . ?
C95 C90 B1 C80 18.3(3) . . . . ?
C95 C90 B1 C70 -101.8(2) . . . . ?
C95 C90 B1 C100 135.39(18) . . . . ?
C104 C105 C100 C101 -2.1(3) . . . . ?
C104 C105 C100 B1 -176.10(18) . . . . ?
C104 C103 C102 F102 -178.96(17) . . . . ?
C104 C103 C102 C101 -0.8(3) . . . . ?
C60 C65 C64 C63 -0.2(3) . . . . ?
C60 C61 C62 C63 0.4(3) . . . . ?
C81 C80 C85 F85 177.29(16) . . . . ?
C81 C80 C85 C84 -3.1(3) . . . . ?
C81 C80 B1 C70 164.91(15) . . . . ?
C81 C80 B1 C100 -70.68(19) . . . . ?
C81 C80 B1 C90 52.1(2) . . . . ?
C81 C82 C83 F83 179.22(17) . . . . ?
C81 C82 C83 C84 -0.6(3) . . . . ?
C92 C91 C90 C95 -1.6(3) . . . . ?
C92 C91 C90 B1 -173.23(17) . . . . ?
C75 C70 C71 F71 177.90(16) . . . . ?
C75 C70 C71 C72 -2.5(3) . . . . ?
C75 C70 B1 C80 134.13(18) . . . . ?
C75 C70 B1 C100 16.8(3) . . . . ?
C75 C70 B1 C90 -104.5(2) . . . . ?
C75 C74 C73 F73 178.57(19) . . . . ?
C75 C74 C73 C72 -1.2(3) . . . . ?
C94 C95 C90 C91 -0.1(3) . . . . ?
C94 C95 C90 B1 170.75(17) . . . . ?
C101 C100 B1 C80 -67.0(2) . . . . ?
C101 C100 B1 C70 55.6(2) . . . . ?
C101 C100 B1 C90 169.45(16) . . . . ?
C40 C41 C42 Fe2 59.60(14) . . . . ?
C40 C41 C42 C43 0.6(2) . . . . ?
C85 C80 C81 F81 -177.92(15) . . . . ?
C85 C80 C81 C82 4.0(3) . . . . ?
C85 C80 B1 C70 -19.1(2) . . . . ?
C85 C80 B1 C100 105.27(19) . . . . ?
C85 C80 B1 C90 -131.95(18) . . . . ?
C85 C84 C83 F83 -178.44(17) . . . . ?
C85 C84 C83 C82 1.4(3) . . . . ?
C105 C104 C103 F103 -179.44(17) . . . . ?
C105 C104 C103 C102 0.2(3) . . . . ?
C105 C100 B1 C80 106.7(2) . . . . ?
C105 C100 B1 C70 -130.78(19) . . . . ?
C105 C100 B1 C90 -16.9(3) . . . . ?
C54 C53 C52 C51 -0.8(4) . . . . ?
C10 P1 C30 Fe2 -158.77(12) . . . . ?
C10 P1 C30 C34 -68.75(17) . . . . ?
C10 P1 C30 C31 106.41(18) . . . . ?
C10 C11 C12 Fe1 59.06(13) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C14 C13 Fe1 -58.76(13) . . . . ?
C10 C14 C13 C12 -0.3(2) . . . . ?
C103 C104 C105 F105 -177.50(17) . . . . ?
C103 C104 C105 C100 1.4(3) . . . . ?
C51 C50 C55 C54 -1.4(3) . . . . ?
C100 C101 C102 F102 178.05(17) . . . . ?
C100 C101 C102 C103 -0.1(3) . . . . ?
C102 C101 C100 C105 1.5(3) . . . . ?
C102 C101 C100 B1 176.02(17) . . . . ?
C44 C43 C42 Fe2 -59.80(13) . . . . ?
C44 C43 C42 C41 -0.3(2) . . . . ?
C44 C40 C41 Fe2 58.59(13) . . . . ?
C44 C40 C41 C42 -0.7(2) . . . . ?
C83 C84 C85 F85 -179.80(17) . . . . ?
C83 C84 C85 C80 0.6(3) . . . . ?
C90 C91 C92 F92 -179.22(17) . . . . ?
C90 C91 C92 C93 1.7(3) . . . . ?
C90 C95 C94 F94 -178.12(16) . . . . ?
C90 C95 C94 C93 1.7(3) . . . . ?
C65 C60 C61 C62 -0.8(3) . . . . ?
C61 C60 C65 C64 0.7(3) . . . . ?
C41 C40 C44 Fe2 -58.89(14) . . . . ?
C41 C40 C44 C43 0.5(2) . . . . ?
C12 C11 C10 Fe1 -60.10(13) . . . . ?
C12 C11 C10 P1 178.99(14) . . . . ?
C12 C11 C10 C14 -0.1(2) . . . . ?
C24 C23 C22 Fe1 59.70(14) . . . . ?
C24 C23 C22 C21 0.1(2) . . . . ?
C24 C20 C21 Fe1 -59.29(14) . . . . ?
C24 C20 C21 C22 0.3(2) . . . . ?
C23 C24 C20 Fe1 -59.58(14) . . . . ?
C23 C24 C20 C21 -0.3(2) . . . . ?
C23 C22 C21 Fe1 59.60(14) . . . . ?
C23 C22 C21 C20 -0.2(2) . . . . ?
C64 C63 C62 C61 0.1(3) . . . . ?
C42 C43 C44 Fe2 60.05(14) . . . . ?
C42 C43 C44 C40 -0.1(2) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C20 C24 C23 Fe1 59.78(14) . . . . ?
C20 C24 C23 C22 0.1(2) . . . . ?
B1 C80 C81 F81 -1.4(2) . . . . ?
B1 C80 C81 C82 -179.55(16) . . . . ?
B1 C80 C85 F85 1.1(3) . . . . ?
B1 C80 C85 C84 -179.31(17) . . . . ?
B1 C70 C71 F71 3.9(3) . . . . ?
B1 C70 C71 C72 -176.46(18) . . . . ?
B1 C70 C75 F75 -5.2(3) . . . . ?
B1 C70 C75 C74 174.78(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 219.2 86.0 '2 CH2Cl2'
