#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:05:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178548 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/55/4065566.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_4065566
loop_
_publ_author_name
'Lohan, Manja'
'Justaud, Frédéric'
'Roisnel, Thierry'
'Ecorchard, Petra'
'Lang, Heinrich'
'Lapinte, Claude'
_publ_section_title
;
 1′,1′′′-Bis(ethynyl)biferrocenyl-Bridged
 Fe(dppe)Cp* Units: Synthesis, Solid-State Structures, and Electronic
 Couplings§
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4804
_journal_paper_doi               10.1021/om100003z
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H96 Fe4 P4, 2(F6 P)'
_chemical_formula_sum            'C96 H96 F12 Fe4 P6'
_chemical_formula_weight         1887.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-05-29T12:30:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.404(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.8439(12)
_cell_length_b                   14.0561(5)
_cell_length_c                   18.9557(7)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.25
_cell_measurement_wavelength     0.71073
_cell_volume                     9422.0(6)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50222
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+5.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                8184
_reflns_number_total             10241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100003z_si_003.cif
_cod_data_source_block           sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4065566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.357191(8) 0.11518(2) 0.712693(15) 0.01699(10) Uani 1 1 d .
C1 C 0.39233(6) 0.19158(16) 0.65033(12) 0.0233(5) Uani 1 1 d .
C2 C 0.35926(6) 0.15982(16) 0.60317(11) 0.0215(4) Uani 1 1 d .
C3 C 0.35832(6) 0.05978(16) 0.60531(11) 0.0207(4) Uani 1 1 d .
C4 C 0.39060(6) 0.02851(15) 0.65469(11) 0.0210(4) Uani 1 1 d .
C5 C 0.41170(6) 0.10998(16) 0.68140(12) 0.0225(5) Uani 1 1 d .
C6 C 0.40759(7) 0.29185(17) 0.65166(15) 0.0363(6) Uani 1 1 d .
H6A H 0.4241 0.3034 0.6974 0.054 Uiso 1 1 calc R
H6B H 0.3865 0.3371 0.646 0.054 Uiso 1 1 calc R
H6C H 0.4221 0.3001 0.6125 0.054 Uiso 1 1 calc R
C7 C 0.33595(7) 0.22238(18) 0.54848(13) 0.0317(5) Uani 1 1 d .
H7A H 0.3513 0.2426 0.5128 0.048 Uiso 1 1 calc R
H7B H 0.3275 0.2785 0.5722 0.048 Uiso 1 1 calc R
H7C H 0.3139 0.1868 0.5248 0.048 Uiso 1 1 calc R
C8 C 0.33288(6) -0.00446(18) 0.55505(12) 0.0290(5) Uani 1 1 d .
H8A H 0.3065 0.0151 0.5534 0.043 Uiso 1 1 calc R
H8B H 0.336 -0.0703 0.572 0.043 Uiso 1 1 calc R
H8C H 0.3396 0.0001 0.5071 0.043 Uiso 1 1 calc R
C9 C 0.40299(7) -0.07347(16) 0.66710(14) 0.0311(5) Uani 1 1 d .
H9A H 0.4156 -0.0948 0.6277 0.047 Uiso 1 1 calc R
H9B H 0.3808 -0.1136 0.6693 0.047 Uiso 1 1 calc R
H9C H 0.4206 -0.0783 0.7123 0.047 Uiso 1 1 calc R
C10 C 0.44947(6) 0.11078(19) 0.72887(14) 0.0339(6) Uani 1 1 d .
H10A H 0.4695 0.1047 0.6996 0.051 Uiso 1 1 calc R
H10B H 0.451 0.0574 0.7625 0.051 Uiso 1 1 calc R
H10C H 0.4526 0.1707 0.7556 0.051 Uiso 1 1 calc R
P1 P 0.304573(14) 0.04438(4) 0.73256(3) 0.01757(13) Uani 1 1 d .
P2 P 0.335021(15) 0.24180(4) 0.76544(3) 0.02055(13) Uani 1 1 d .
C11 C 0.28923(6) 0.10592(15) 0.80875(12) 0.0236(5) Uani 1 1 d .
H11A H 0.2636 0.0847 0.8149 0.028 Uiso 1 1 calc R
H11B H 0.307 0.0928 0.8535 0.028 Uiso 1 1 calc R
C12 C 0.28913(6) 0.21110(16) 0.79064(12) 0.0242(5) Uani 1 1 d .
H12A H 0.2849 0.2493 0.8325 0.029 Uiso 1 1 calc R
H12B H 0.2685 0.2251 0.7505 0.029 Uiso 1 1 calc R
C13 C 0.30703(5) -0.08103(15) 0.75590(12) 0.0202(4) Uani 1 1 d .
C14 C 0.30433(6) -0.14832(16) 0.70151(13) 0.0261(5) Uani 1 1 d .
H14 H 0.3001 -0.1282 0.653 0.031 Uiso 1 1 calc R
C15 C 0.30779(6) -0.24434(16) 0.71740(14) 0.0297(5) Uani 1 1 d .
H15 H 0.3062 -0.2895 0.6797 0.036 Uiso 1 1 calc R
C16 C 0.31354(6) -0.27498(16) 0.78742(14) 0.0307(5) Uani 1 1 d .
H16 H 0.316 -0.341 0.7981 0.037 Uiso 1 1 calc R
C17 C 0.31576(7) -0.20907(17) 0.84190(13) 0.0319(5) Uani 1 1 d .
H17 H 0.3195 -0.23 0.8902 0.038 Uiso 1 1 calc R
C18 C 0.31263(6) -0.11207(16) 0.82686(13) 0.0276(5) Uani 1 1 d .
H18 H 0.3143 -0.0672 0.8647 0.033 Uiso 1 1 calc R
C19 C 0.26152(6) 0.05028(15) 0.66547(11) 0.0193(4) Uani 1 1 d .
C20 C 0.23027(6) -0.00724(15) 0.67023(12) 0.0224(4) Uani 1 1 d .
H20 H 0.2312 -0.0509 0.7087 0.027 Uiso 1 1 calc R
C21 C 0.19800(6) -0.00112(16) 0.61927(12) 0.0259(5) Uani 1 1 d .
H21 H 0.1769 -0.0406 0.6229 0.031 Uiso 1 1 calc R
C22 C 0.19638(6) 0.06268(17) 0.56277(13) 0.0280(5) Uani 1 1 d .
H22 H 0.1744 0.0663 0.5274 0.034 Uiso 1 1 calc R
C23 C 0.22713(6) 0.12094(16) 0.55847(13) 0.0257(5) Uani 1 1 d .
H23 H 0.2261 0.165 0.5202 0.031 Uiso 1 1 calc R
C24 C 0.25940(6) 0.11515(15) 0.61000(12) 0.0215(4) Uani 1 1 d .
H24 H 0.2802 0.1561 0.6071 0.026 Uiso 1 1 calc R
C25 C 0.32486(6) 0.35425(16) 0.71728(12) 0.0268(5) Uani 1 1 d .
C26 C 0.29223(7) 0.36170(18) 0.66558(13) 0.0309(5) Uani 1 1 d .
H26 H 0.2749 0.3101 0.6582 0.037 Uiso 1 1 calc R
C27 C 0.28496(8) 0.44409(18) 0.62496(14) 0.0399(6) Uani 1 1 d .
H27 H 0.2625 0.4486 0.5906 0.048 Uiso 1 1 calc R
C28 C 0.30989(9) 0.51893(19) 0.63405(15) 0.0454(7) Uani 1 1 d .
H28 H 0.3053 0.574 0.6048 0.054 Uiso 1 1 calc R
C29 C 0.34159(9) 0.51345(18) 0.68597(17) 0.0463(7) Uani 1 1 d .
H29 H 0.3585 0.5659 0.6932 0.056 Uiso 1 1 calc R
C30 C 0.34928(7) 0.43197(17) 0.72806(15) 0.0353(6) Uani 1 1 d .
H30 H 0.3711 0.4295 0.764 0.042 Uiso 1 1 calc R
C31 C 0.36493(7) 0.27447(16) 0.84954(13) 0.0289(5) Uani 1 1 d .
C32 C 0.35174(8) 0.27333(19) 0.91485(14) 0.0381(6) Uani 1 1 d .
H32 H 0.326 0.2589 0.9163 0.046 Uiso 1 1 calc R
C33 C 0.37619(10) 0.2933(2) 0.97762(16) 0.0565(8) Uani 1 1 d .
H33 H 0.3671 0.2921 1.0219 0.068 Uiso 1 1 calc R
C34 C 0.41372(10) 0.3149(3) 0.97649(19) 0.0663(10) Uani 1 1 d .
H34 H 0.4302 0.3286 1.0198 0.08 Uiso 1 1 calc R
C35 C 0.42717(9) 0.3166(2) 0.91253(19) 0.0609(9) Uani 1 1 d .
H35 H 0.4528 0.333 0.9115 0.073 Uiso 1 1 calc R
C36 C 0.40327(7) 0.2944(2) 0.84951(15) 0.0409(6) Uani 1 1 d .
H36 H 0.413 0.2927 0.8058 0.049 Uiso 1 1 calc R
C37 C 0.37722(6) 0.07387(15) 0.79775(12) 0.0224(5) Uani 1 1 d .
C38 C 0.39405(6) 0.04956(17) 0.86161(12) 0.0270(5) Uani 1 1 d .
H38 H 0.4024 0.1013 0.8925 0.032 Uiso 1 1 calc R
C39 C 0.40217(6) -0.04544(18) 0.89321(13) 0.0303(5) Uani 1 1 d .
C40 C 0.40322(7) -0.1344(2) 0.85756(16) 0.0374(6) Uani 1 1 d .
H40 H 0.3984 -0.1441 0.8073 0.045 Uiso 1 1 calc R
C41 C 0.41268(7) -0.2062(2) 0.91042(18) 0.0499(8) Uani 1 1 d .
H41 H 0.4151 -0.2723 0.9015 0.06 Uiso 1 1 calc R
C42 C 0.41792(7) -0.1624(3) 0.97823(17) 0.0546(9) Uani 1 1 d .
H42 H 0.4246 -0.1939 1.0228 0.066 Uiso 1 1 calc R
C43 C 0.41152(6) -0.0629(2) 0.96862(15) 0.0410(7) Uani 1 1 d .
H43 H 0.4131 -0.0165 1.0055 0.049 Uiso 1 1 calc R
Fe2 Fe 0.454654(9) -0.10635(3) 0.91899(2) 0.03983(13) Uani 1 1 d .
C44 C 0.49314(7) -0.0081(3) 0.89594(15) 0.0475(8) Uani 1 1 d .
H44 H 0.4878 0.0537 0.8768 0.057 Uiso 1 1 calc R
C45 C 0.49529(7) -0.0925(3) 0.85601(17) 0.0559(9) Uani 1 1 d .
H45 H 0.4914 -0.0969 0.8053 0.067 Uiso 1 1 calc R
C46 C 0.50430(8) -0.1701(3) 0.90462(18) 0.0602(9) Uani 1 1 d .
H46 H 0.5076 -0.2347 0.8921 0.072 Uiso 1 1 calc R
C47 C 0.50748(7) -0.1333(3) 0.97450(17) 0.0523(8) Uani 1 1 d .
H47 H 0.5133 -0.1692 1.0173 0.063 Uiso 1 1 calc R
C48 C 0.50039(6) -0.0325(2) 0.97049(14) 0.0465(8) Uani 1 1 d .
P100 P 0.25 0.25 0 0.0310(2) Uani 1 2 d S
F101 F 0.25968(5) 0.32525(11) -0.05742(8) 0.0467(4) Uani 1 1 d .
F102 F 0.29332(5) 0.25430(11) 0.03994(8) 0.0423(4) Uani 1 1 d .
F103 F 0.26057(5) 0.16507(11) -0.04918(9) 0.0502(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 0 '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'
Fe Fe 0.3463 0.8444 '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'
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
C37 Fe1 C5 89.33(9) . .
C37 Fe1 C4 96.01(9) . .
C5 Fe1 C4 38.84(8) . .
C37 Fe1 C1 118.83(9) . .
C5 Fe1 C1 38.66(8) . .
C4 Fe1 C1 64.76(8) . .
C37 Fe1 C2 153.88(8) . .
C5 Fe1 C2 64.55(8) . .
C4 Fe1 C2 64.21(8) . .
C1 Fe1 C2 38.66(8) . .
C37 Fe1 C3 132.16(9) . .
C5 Fe1 C3 64.64(8) . .
C4 Fe1 C3 38.72(8) . .
C1 Fe1 C3 64.17(8) . .
C2 Fe1 C3 37.59(8) . .
C37 Fe1 P1 85.82(7) . .
C5 Fe1 P1 150.96(6) . .
C4 Fe1 P1 113.29(6) . .
C1 Fe1 P1 155.23(6) . .
C2 Fe1 P1 116.91(6) . .
C3 Fe1 P1 98.28(6) . .
C37 Fe1 P2 88.54(7) . .
C5 Fe1 P2 123.83(6) . .
C4 Fe1 P2 161.66(6) . .
C1 Fe1 P2 97.49(6) . .
C2 Fe1 P2 105.36(6) . .
C3 Fe1 P2 139.25(6) . .
P1 Fe1 P2 84.70(2) . .
C5 C1 C2 107.80(19) . .
C5 C1 C6 126.6(2) . .
C2 C1 C6 124.1(2) . .
C5 C1 Fe1 70.05(12) . .
C2 C1 Fe1 71.85(11) . .
C6 C1 Fe1 134.41(15) . .
C3 C2 C1 108.31(18) . .
C3 C2 C7 126.2(2) . .
C1 C2 C7 123.8(2) . .
C3 C2 Fe1 71.36(12) . .
C1 C2 Fe1 69.49(12) . .
C7 C2 Fe1 136.26(14) . .
C2 C3 C4 107.75(18) . .
C2 C3 C8 126.5(2) . .
C4 C3 C8 124.7(2) . .
C2 C3 Fe1 71.04(12) . .
C4 C3 Fe1 68.71(11) . .
C8 C3 Fe1 134.49(14) . .
C5 C4 C3 108.16(19) . .
C5 C4 C9 125.8(2) . .
C3 C4 C9 125.4(2) . .
C5 C4 Fe1 70.54(12) . .
C3 C4 Fe1 72.56(11) . .
C9 C4 Fe1 129.64(15) . .
C1 C5 C4 107.96(19) . .
C1 C5 C10 125.2(2) . .
C4 C5 C10 126.6(2) . .
C1 C5 Fe1 71.30(11) . .
C4 C5 Fe1 70.61(11) . .
C10 C5 Fe1 127.68(16) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 P1 C19 102.39(10) . .
C13 P1 C11 105.87(10) . .
C19 P1 C11 101.36(10) . .
C13 P1 Fe1 117.91(6) . .
C19 P1 Fe1 120.29(7) . .
C11 P1 Fe1 107.06(7) . .
C31 P2 C25 104.97(11) . .
C31 P2 C12 104.75(11) . .
C25 P2 C12 102.63(10) . .
C31 P2 Fe1 112.76(7) . .
C25 P2 Fe1 121.14(7) . .
C12 P2 Fe1 109.03(7) . .
C12 C11 P1 105.66(15) . .
C12 C11 H11A 110.6 . .
P1 C11 H11A 110.6 . .
C12 C11 H11B 110.6 . .
P1 C11 H11B 110.6 . .
H11A C11 H11B 108.7 . .
C11 C12 P2 108.58(14) . .
C11 C12 H12A 110 . .
P2 C12 H12A 110 . .
C11 C12 H12B 110 . .
P2 C12 H12B 110 . .
H12A C12 H12B 108.4 . .
C14 C13 C18 118.9(2) . .
C14 C13 P1 119.00(16) . .
C18 C13 P1 122.09(17) . .
C15 C14 C13 120.6(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.6(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 119.5(2) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C18 120.7(2) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C13 119.8(2) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C24 C19 C20 119.0(2) . .
C24 C19 P1 119.46(16) . .
C20 C19 P1 121.47(16) . .
C21 C20 C19 120.5(2) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 119.5(2) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 120.2(2) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 120.6(2) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C30 C25 C26 118.4(2) . .
C30 C25 P2 122.28(19) . .
C26 C25 P2 119.22(18) . .
C27 C26 C25 120.6(3) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C28 C27 C26 120.6(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 119.4(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C28 C29 C30 121.1(3) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C25 C30 C29 119.9(3) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C36 118.5(2) . .
C32 C31 P2 122.35(19) . .
C36 C31 P2 119.00(19) . .
C33 C32 C31 120.0(3) . .
C33 C32 H32 120 . .
C31 C32 H32 120 . .
C34 C33 C32 120.8(3) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 C33 119.9(3) . .
C35 C34 H34 120 . .
C33 C34 H34 120 . .
C34 C35 C36 119.9(3) . .
C34 C35 H35 120 . .
C36 C35 H35 120 . .
C35 C36 C31 120.8(3) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C38 C37 Fe1 175.0(2) . .
C37 C38 C39 130.1(2) . .
C37 C38 H38 114.9 . .
C39 C38 H38 114.9 . .
C40 C39 C43 107.6(2) . .
C40 C39 C38 128.4(2) . .
C43 C39 C38 124.0(3) . .
C40 C39 Fe2 69.67(13) . .
C43 C39 Fe2 68.63(13) . .
C38 C39 Fe2 125.99(15) . .
C41 C40 C39 108.1(3) . .
C41 C40 Fe2 69.40(16) . .
C39 C40 Fe2 69.69(14) . .
C41 C40 H40 126 . .
C39 C40 H40 126 . .
Fe2 C40 H40 126.5 . .
C42 C41 C40 108.2(3) . .
C42 C41 Fe2 68.97(18) . .
C40 C41 Fe2 69.93(16) . .
C42 C41 H41 125.9 . .
C40 C41 H41 125.9 . .
Fe2 C41 H41 126.8 . .
C41 C42 C43 108.5(2) . .
C41 C42 Fe2 70.49(16) . .
C43 C42 Fe2 69.68(14) . .
C41 C42 H42 125.7 . .
C43 C42 H42 125.7 . .
Fe2 C42 H42 125.7 . .
C42 C43 C39 107.6(3) . .
C42 C43 Fe2 69.21(15) . .
C39 C43 Fe2 70.21(13) . .
C42 C43 H43 126.2 . .
C39 C43 H43 126.2 . .
Fe2 C43 H43 125.9 . .
C42 Fe2 C43 41.11(13) . .
C42 Fe2 C45 162.55(15) . .
C43 Fe2 C45 156.05(14) . .
C42 Fe2 C41 40.54(14) . .
C43 Fe2 C41 68.72(13) . .
C45 Fe2 C41 127.30(15) . .
C42 Fe2 C47 105.89(12) . .
C43 Fe2 C47 121.88(12) . .
C45 Fe2 C47 68.22(12) . .
C41 Fe2 C47 121.39(13) . .
C42 Fe2 C48 118.38(13) . .
C43 Fe2 C48 103.75(12) . .
C45 Fe2 C48 68.76(13) . .
C41 Fe2 C48 155.10(12) . .
C47 Fe2 C48 41.16(13) . .
C42 Fe2 C44 154.45(15) . .
C43 Fe2 C44 119.11(13) . .
C45 Fe2 C44 40.54(14) . .
C41 Fe2 C44 163.35(13) . .
C47 Fe2 C44 68.63(12) . .
C48 Fe2 C44 41.04(11) . .
C42 Fe2 C46 124.13(13) . .
C43 Fe2 C46 159.42(12) . .
C45 Fe2 C46 40.95(13) . .
C41 Fe2 C46 109.44(14) . .
C47 Fe2 C46 40.25(13) . .
C48 Fe2 C46 68.91(14) . .
C44 Fe2 C46 68.70(14) . .
C42 Fe2 C40 68.55(12) . .
C43 Fe2 C40 68.84(12) . .
C45 Fe2 C40 110.36(12) . .
C41 Fe2 C40 40.68(11) . .
C47 Fe2 C40 157.94(14) . .
C48 Fe2 C40 160.57(12) . .
C44 Fe2 C40 125.62(11) . .
C46 Fe2 C40 124.04(14) . .
C42 Fe2 C39 68.93(10) . .
C43 Fe2 C39 41.16(10) . .
C45 Fe2 C39 122.40(11) . .
C41 Fe2 C39 68.50(10) . .
C47 Fe2 C39 159.28(13) . .
C48 Fe2 C39 122.24(12) . .
C44 Fe2 C39 106.92(11) . .
C46 Fe2 C39 158.86(12) . .
C40 Fe2 C39 40.63(11) . .
C45 C44 C48 108.0(3) . .
C45 C44 Fe2 69.33(17) . .
C48 C44 Fe2 69.46(16) . .
C45 C44 H44 126 . .
C48 C44 H44 126 . .
Fe2 C44 H44 126.8 . .
C44 C45 C46 108.7(3) . .
C44 C45 Fe2 70.13(16) . .
C46 C45 Fe2 69.97(16) . .
C44 C45 H45 125.6 . .
C46 C45 H45 125.6 . .
Fe2 C45 H45 125.8 . .
C47 C46 C45 107.5(3) . .
C47 C46 Fe2 69.71(16) . .
C45 C46 Fe2 69.07(16) . .
C47 C46 H46 126.2 . .
C45 C46 H46 126.2 . .
Fe2 C46 H46 126.5 . .
C46 C47 C48 109.0(3) . .
C46 C47 Fe2 70.04(16) . .
C48 C47 Fe2 69.51(14) . .
C46 C47 H47 125.5 . .
C48 C47 H47 125.5 . .
Fe2 C47 H47 126.5 . .
C44 C48 C47 106.8(3) . .
C44 C48 C48 125.9(4) . 5_657
C47 C48 C48 127.3(3) . 5_657
C44 C48 Fe2 69.50(16) . .
C47 C48 Fe2 69.34(17) . .
C48 C48 Fe2 125.0(2) 5_657 .
F101 P100 F101 179.9970(10) . 7
F101 P100 F103 89.92(8) . .
F101 P100 F103 90.08(8) 7 .
F101 P100 F103 90.08(8) . 7
F101 P100 F103 89.92(8) 7 7
F103 P100 F103 180 . 7
F101 P100 F102 90.26(8) . 7
F101 P100 F102 89.73(8) 7 7
F103 P100 F102 90.00(8) . 7
F103 P100 F102 89.99(8) 7 7
F101 P100 F102 89.74(8) . .
F101 P100 F102 90.26(8) 7 .
F103 P100 F102 90.00(8) . .
F103 P100 F102 90.01(8) 7 .
F102 P100 F102 180 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.753(2) .
Fe1 C5 2.134(2) .
Fe1 C4 2.135(2) .
Fe1 C1 2.150(2) .
Fe1 C2 2.182(2) .
Fe1 C3 2.186(2) .
Fe1 P1 2.2184(6) .
Fe1 P2 2.2492(6) .
C1 C5 1.418(3) .
C1 C2 1.434(3) .
C1 C6 1.510(3) .
C2 C3 1.407(3) .
C2 C7 1.504(3) .
C3 C4 1.433(3) .
C3 C8 1.507(3) .
C4 C5 1.419(3) .
C4 C9 1.508(3) .
C5 C10 1.498(3) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
P1 C13 1.816(2) .
P1 C19 1.834(2) .
P1 C11 1.843(2) .
P2 C31 1.828(2) .
P2 C25 1.832(2) .
P2 C12 1.837(2) .
C11 C12 1.518(3) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.391(3) .
C13 C18 1.397(3) .
C14 C15 1.384(3) .
C14 H14 0.95 .
C15 C16 1.378(4) .
C15 H15 0.95 .
C16 C17 1.380(4) .
C16 H16 0.95 .
C17 C18 1.394(3) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.385(3) .
C19 C20 1.396(3) .
C20 C21 1.383(3) .
C20 H20 0.95 .
C21 C22 1.391(3) .
C21 H21 0.95 .
C22 C23 1.386(3) .
C22 H22 0.95 .
C23 C24 1.389(3) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C30 1.394(3) .
C25 C26 1.402(3) .
C26 C27 1.391(3) .
C26 H26 0.95 .
C27 C28 1.373(4) .
C27 H27 0.95 .
C28 C29 1.378(4) .
C28 H28 0.95 .
C29 C30 1.397(4) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C32 1.396(4) .
C31 C36 1.403(4) .
C32 C33 1.386(4) .
C32 H32 0.95 .
C33 C34 1.382(5) .
C33 H33 0.95 .
C34 C35 1.376(5) .
C34 H34 0.95 .
C35 C36 1.387(4) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.307(3) .
C38 C39 1.473(3) .
C38 H38 0.95 .
C39 C40 1.425(4) .
C39 C43 1.435(4) .
C39 Fe2 2.052(2) .
C40 C41 1.424(4) .
C40 Fe2 2.052(3) .
C40 H40 0.95 .
C41 C42 1.410(5) .
C41 Fe2 2.045(3) .
C41 H41 0.95 .
C42 C43 1.424(5) .
C42 Fe2 2.025(3) .
C42 H42 0.95 .
C43 Fe2 2.031(2) .
C43 H43 0.95 .
Fe2 C45 2.038(3) .
Fe2 C47 2.046(3) .
Fe2 C48 2.048(3) .
Fe2 C44 2.048(3) .
Fe2 C46 2.050(3) .
C44 C45 1.416(5) .
C44 C48 1.436(4) .
C44 H44 0.95 .
C45 C46 1.430(5) .
C45 H45 0.95 .
C46 C47 1.409(5) .
C46 H46 0.95 .
C47 C48 1.439(5) .
C47 H47 0.95 .
C48 C48 1.449(6) 5_657
P100 F101 1.5959(14) .
P100 F101 1.5959(14) 7
P100 F103 1.5978(14) .
P100 F103 1.5978(14) 7
P100 F102 1.6137(16) 7
P100 F102 1.6138(16) .
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_4
C37 Fe1 C1 C5 44.80(16) .
C4 Fe1 C1 C5 -37.89(13) .
C2 Fe1 C1 C5 -117.47(18) .
C3 Fe1 C1 C5 -80.99(14) .
P1 Fe1 C1 C5 -129.14(14) .
P2 Fe1 C1 C5 137.27(12) .
C37 Fe1 C1 C2 162.27(12) .
C5 Fe1 C1 C2 117.47(18) .
C4 Fe1 C1 C2 79.58(13) .
C3 Fe1 C1 C2 36.48(12) .
P1 Fe1 C1 C2 -11.7(2) .
P2 Fe1 C1 C2 -105.26(11) .
C37 Fe1 C1 C6 -77.4(3) .
C5 Fe1 C1 C6 -122.2(3) .
C4 Fe1 C1 C6 -160.1(3) .
C2 Fe1 C1 C6 120.3(3) .
C3 Fe1 C1 C6 156.8(3) .
P1 Fe1 C1 C6 108.7(2) .
P2 Fe1 C1 C6 15.1(2) .
C5 C1 C2 C3 0.1(2) .
C6 C1 C2 C3 167.02(19) .
Fe1 C1 C2 C3 -61.10(14) .
C5 C1 C2 C7 -166.16(19) .
C6 C1 C2 C7 0.8(3) .
Fe1 C1 C2 C7 132.68(19) .
C5 C1 C2 Fe1 61.16(14) .
C6 C1 C2 Fe1 -131.9(2) .
C37 Fe1 C2 C3 81.4(2) .
C5 Fe1 C2 C3 80.83(12) .
C4 Fe1 C2 C3 37.56(11) .
C1 Fe1 C2 C3 118.70(16) .
P1 Fe1 C2 C3 -66.76(11) .
P2 Fe1 C2 C3 -158.59(10) .
C37 Fe1 C2 C1 -37.3(3) .
C5 Fe1 C2 C1 -37.86(12) .
C4 Fe1 C2 C1 -81.14(13) .
C3 Fe1 C2 C1 -118.70(16) .
P1 Fe1 C2 C1 174.54(10) .
P2 Fe1 C2 C1 82.71(11) .
C37 Fe1 C2 C7 -155.3(2) .
C5 Fe1 C2 C7 -155.8(3) .
C4 Fe1 C2 C7 160.9(3) .
C1 Fe1 C2 C7 -118.0(3) .
C3 Fe1 C2 C7 123.3(3) .
P1 Fe1 C2 C7 56.6(3) .
P2 Fe1 C2 C7 -35.3(3) .
C1 C2 C3 C4 0.8(2) .
C7 C2 C3 C4 166.58(19) .
Fe1 C2 C3 C4 -59.14(13) .
C1 C2 C3 C8 -168.18(19) .
C7 C2 C3 C8 -2.4(3) .
Fe1 C2 C3 C8 131.9(2) .
C1 C2 C3 Fe1 59.92(14) .
C7 C2 C3 Fe1 -134.3(2) .
C37 Fe1 C3 C2 -144.03(13) .
C5 Fe1 C3 C2 -80.56(12) .
C4 Fe1 C3 C2 -118.67(17) .
C1 Fe1 C3 C2 -37.51(12) .
P1 Fe1 C3 C2 124.11(10) .
P2 Fe1 C3 C2 32.63(15) .
C37 Fe1 C3 C4 -25.36(17) .
C5 Fe1 C3 C4 38.11(12) .
C1 Fe1 C3 C4 81.17(13) .
C2 Fe1 C3 C4 118.67(17) .
P1 Fe1 C3 C4 -117.22(11) .
P2 Fe1 C3 C4 151.30(10) .
C37 Fe1 C3 C8 92.9(2) .
C5 Fe1 C3 C8 156.4(2) .
C4 Fe1 C3 C8 118.3(3) .
C1 Fe1 C3 C8 -160.5(2) .
C2 Fe1 C3 C8 -123.0(3) .
P1 Fe1 C3 C8 1.1(2) .
P2 Fe1 C3 C8 -90.4(2) .
C2 C3 C4 C5 -1.3(2) .
C8 C3 C4 C5 167.89(19) .
Fe1 C3 C4 C5 -61.94(14) .
C2 C3 C4 C9 -172.72(19) .
C8 C3 C4 C9 -3.5(3) .
Fe1 C3 C4 C9 126.7(2) .
C2 C3 C4 Fe1 60.61(13) .
C8 C3 C4 Fe1 -130.17(19) .
C37 Fe1 C4 C5 -81.40(14) .
C1 Fe1 C4 C5 37.71(13) .
C2 Fe1 C4 C5 80.74(14) .
C3 Fe1 C4 C5 117.22(18) .
P1 Fe1 C4 C5 -169.43(11) .
P2 Fe1 C4 C5 22.3(3) .
C37 Fe1 C4 C3 161.38(13) .
C5 Fe1 C4 C3 -117.22(18) .
C1 Fe1 C4 C3 -79.51(13) .
C2 Fe1 C4 C3 -36.48(12) .
P1 Fe1 C4 C3 73.35(12) .
P2 Fe1 C4 C3 -94.9(2) .
C37 Fe1 C4 C9 39.5(2) .
C5 Fe1 C4 C9 120.9(3) .
C1 Fe1 C4 C9 158.6(2) .
C2 Fe1 C4 C9 -158.4(2) .
C3 Fe1 C4 C9 -121.9(3) .
P1 Fe1 C4 C9 -48.5(2) .
P2 Fe1 C4 C9 143.16(18) .
C2 C1 C5 C4 -0.9(2) .
C6 C1 C5 C4 -167.4(2) .
Fe1 C1 C5 C4 61.44(14) .
C2 C1 C5 C10 174.3(2) .
C6 C1 C5 C10 7.7(3) .
Fe1 C1 C5 C10 -123.4(2) .
C2 C1 C5 Fe1 -62.31(14) .
C6 C1 C5 Fe1 131.1(2) .
C3 C4 C5 C1 1.4(2) .
C9 C4 C5 C1 172.71(19) .
Fe1 C4 C5 C1 -61.87(14) .
C3 C4 C5 C10 -173.7(2) .
C9 C4 C5 C10 -2.3(3) .
Fe1 C4 C5 C10 123.1(2) .
C3 C4 C5 Fe1 63.24(14) .
C9 C4 C5 Fe1 -125.4(2) .
C37 Fe1 C5 C1 -141.88(14) .
C4 Fe1 C5 C1 117.66(19) .
C2 Fe1 C5 C1 37.87(13) .
C3 Fe1 C5 C1 79.67(14) .
P1 Fe1 C5 C1 137.97(13) .
P2 Fe1 C5 C1 -54.08(14) .
C37 Fe1 C5 C4 100.46(14) .
C1 Fe1 C5 C4 -117.66(19) .
C2 Fe1 C5 C4 -79.79(14) .
C3 Fe1 C5 C4 -37.99(12) .
P1 Fe1 C5 C4 20.3(2) .
P2 Fe1 C5 C4 -171.75(10) .
C37 Fe1 C5 C10 -21.4(2) .
C4 Fe1 C5 C10 -121.8(3) .
C1 Fe1 C5 C10 120.5(3) .
C2 Fe1 C5 C10 158.4(2) .
C3 Fe1 C5 C10 -159.8(2) .
P1 Fe1 C5 C10 -101.5(2) .
P2 Fe1 C5 C10 66.4(2) .
C37 Fe1 P1 C13 -54.83(11) .
C5 Fe1 P1 C13 26.21(16) .
C4 Fe1 P1 C13 39.92(11) .
C1 Fe1 P1 C13 119.85(16) .
C2 Fe1 P1 C13 111.70(10) .
C3 Fe1 P1 C13 77.20(10) .
P2 Fe1 P1 C13 -143.75(8) .
C37 Fe1 P1 C19 178.96(10) .
C5 Fe1 P1 C19 -99.99(15) .
C4 Fe1 P1 C19 -86.28(10) .
C1 Fe1 P1 C19 -6.35(17) .
C2 Fe1 P1 C19 -14.50(10) .
C3 Fe1 P1 C19 -49.01(10) .
P2 Fe1 P1 C19 90.04(8) .
C37 Fe1 P1 C11 64.26(10) .
C5 Fe1 P1 C11 145.30(15) .
C4 Fe1 P1 C11 159.01(10) .
C1 Fe1 P1 C11 -121.06(16) .
C2 Fe1 P1 C11 -129.21(10) .
C3 Fe1 P1 C11 -163.71(10) .
P2 Fe1 P1 C11 -24.66(8) .
C37 Fe1 P2 C31 29.48(11) .
C5 Fe1 P2 C31 -58.73(12) .
C4 Fe1 P2 C31 -75.4(2) .
C1 Fe1 P2 C31 -89.41(11) .
C2 Fe1 P2 C31 -128.10(10) .
C3 Fe1 P2 C31 -148.05(12) .
P1 Fe1 P2 C31 115.42(9) .
C37 Fe1 P2 C25 154.99(11) .
C5 Fe1 P2 C25 66.77(12) .
C4 Fe1 P2 C25 50.1(2) .
C1 Fe1 P2 C25 36.09(11) .
C2 Fe1 P2 C25 -2.59(11) .
C3 Fe1 P2 C25 -22.54(13) .
P1 Fe1 P2 C25 -119.07(9) .
C37 Fe1 P2 C12 -86.42(10) .
C5 Fe1 P2 C12 -174.63(11) .
C4 Fe1 P2 C12 168.7(2) .
C1 Fe1 P2 C12 154.69(10) .
C2 Fe1 P2 C12 116.00(10) .
C3 Fe1 P2 C12 96.05(12) .
P1 Fe1 P2 C12 -0.48(8) .
C13 P1 C11 C12 177.22(14) .
C19 P1 C11 C12 -76.24(16) .
Fe1 P1 C11 C12 50.62(15) .
P1 C11 C12 P2 -51.04(17) .
C31 P2 C12 C11 -89.19(17) .
C25 P2 C12 C11 161.37(16) .
Fe1 P2 C12 C11 31.74(17) .
C19 P1 C13 C14 51.14(18) .
C11 P1 C13 C14 156.93(16) .
Fe1 P1 C13 C14 -83.35(17) .
C19 P1 C13 C18 -130.72(18) .
C11 P1 C13 C18 -24.9(2) .
Fe1 P1 C13 C18 94.79(17) .
C18 C13 C14 C15 -1.1(3) .
P1 C13 C14 C15 177.07(17) .
C13 C14 C15 C16 0.8(3) .
C14 C15 C16 C17 0.1(3) .
C15 C16 C17 C18 -0.6(3) .
C16 C17 C18 C13 0.3(3) .
C14 C13 C18 C17 0.6(3) .
P1 C13 C18 C17 -177.51(17) .
C13 P1 C19 C24 -146.99(17) .
C11 P1 C19 C24 103.75(17) .
Fe1 P1 C19 C24 -13.89(19) .
C13 P1 C19 C20 35.00(19) .
C11 P1 C19 C20 -74.25(19) .
Fe1 P1 C19 C20 168.10(14) .
C24 C19 C20 C21 1.5(3) .
P1 C19 C20 C21 179.56(16) .
C19 C20 C21 C22 -0.1(3) .
C20 C21 C22 C23 -0.9(3) .
C21 C22 C23 C24 0.4(3) .
C20 C19 C24 C23 -2.0(3) .
P1 C19 C24 C23 179.92(16) .
C22 C23 C24 C19 1.1(3) .
C31 P2 C25 C30 27.0(2) .
C12 P2 C25 C30 136.3(2) .
Fe1 P2 C25 C30 -101.97(19) .
C31 P2 C25 C26 -155.65(18) .
C12 P2 C25 C26 -46.4(2) .
Fe1 P2 C25 C26 75.34(19) .
C30 C25 C26 C27 1.5(3) .
P2 C25 C26 C27 -175.95(18) .
C25 C26 C27 C28 1.0(4) .
C26 C27 C28 C29 -2.6(4) .
C27 C28 C29 C30 1.8(4) .
C26 C25 C30 C29 -2.2(3) .
P2 C25 C30 C29 175.08(19) .
C28 C29 C30 C25 0.6(4) .
C25 P2 C31 C32 107.5(2) .
C12 P2 C31 C32 -0.2(2) .
Fe1 P2 C31 C32 -118.67(19) .
C25 P2 C31 C36 -77.5(2) .
C12 P2 C31 C36 174.8(2) .
Fe1 P2 C31 C36 56.4(2) .
C36 C31 C32 C33 1.1(4) .
P2 C31 C32 C33 176.2(2) .
C31 C32 C33 C34 0.3(5) .
C32 C33 C34 C35 -0.1(5) .
C33 C34 C35 C36 -1.5(5) .
C34 C35 C36 C31 3.0(5) .
C32 C31 C36 C35 -2.8(4) .
P2 C31 C36 C35 -178.0(2) .
C37 C38 C39 C40 19.0(4) .
C37 C38 C39 C43 -162.5(2) .
C37 C38 C39 Fe2 110.6(3) .
C43 C39 C40 C41 0.6(3) .
C38 C39 C40 C41 179.4(2) .
Fe2 C39 C40 C41 58.97(17) .
C43 C39 C40 Fe2 -58.33(15) .
C38 C39 C40 Fe2 120.4(2) .
C39 C40 C41 C42 -0.7(3) .
Fe2 C40 C41 C42 58.49(19) .
C39 C40 C41 Fe2 -59.16(16) .
C40 C41 C42 C43 0.4(3) .
Fe2 C41 C42 C43 59.52(18) .
C40 C41 C42 Fe2 -59.09(18) .
C41 C42 C43 C39 0.0(3) .
Fe2 C42 C43 C39 59.99(16) .
C41 C42 C43 Fe2 -60.02(18) .
C40 C39 C43 C42 -0.4(2) .
C38 C39 C43 C42 -179.2(2) .
Fe2 C39 C43 C42 -59.36(16) .
C40 C39 C43 Fe2 58.98(16) .
C38 C39 C43 Fe2 -119.8(2) .
C41 C42 Fe2 C43 119.4(2) .
C41 C42 Fe2 C45 -52.4(5) .
C43 C42 Fe2 C45 -171.8(4) .
C43 C42 Fe2 C41 -119.4(2) .
C41 C42 Fe2 C47 -120.02(18) .
C43 C42 Fe2 C47 120.60(19) .
C41 C42 Fe2 C48 -162.64(16) .
C43 C42 Fe2 C48 77.98(19) .
C41 C42 Fe2 C44 166.4(2) .
C43 C42 Fe2 C44 47.0(3) .
C41 C42 Fe2 C46 -80.0(2) .
C43 C42 Fe2 C46 160.63(18) .
C41 C42 Fe2 C40 37.41(16) .
C43 C42 Fe2 C40 -81.97(18) .
C41 C42 Fe2 C39 81.15(17) .
C43 C42 Fe2 C39 -38.23(17) .
C39 C43 Fe2 C42 -118.7(3) .
C42 C43 Fe2 C45 173.9(3) .
C39 C43 Fe2 C45 55.3(4) .
C42 C43 Fe2 C41 37.43(18) .
C39 C43 Fe2 C41 -81.25(18) .
C42 C43 Fe2 C47 -77.2(2) .
C39 C43 Fe2 C47 164.16(17) .
C42 C43 Fe2 C48 -117.64(19) .
C39 C43 Fe2 C48 123.68(17) .
C42 C43 Fe2 C44 -158.83(18) .
C39 C43 Fe2 C44 82.49(19) .
C42 C43 Fe2 C46 -51.4(5) .
C39 C43 Fe2 C46 -170.0(4) .
C42 C43 Fe2 C40 81.2(2) .
C39 C43 Fe2 C40 -37.47(16) .
C42 C43 Fe2 C39 118.7(3) .
C40 C41 Fe2 C42 119.8(2) .
C42 C41 Fe2 C43 -37.94(16) .
C40 C41 Fe2 C43 81.88(17) .
C42 C41 Fe2 C45 162.62(17) .
C40 C41 Fe2 C45 -77.6(2) .
C42 C41 Fe2 C47 77.3(2) .
C40 C41 Fe2 C47 -162.88(17) .
C42 C41 Fe2 C48 38.6(3) .
C40 C41 Fe2 C48 158.4(3) .
C42 C41 Fe2 C44 -159.3(4) .
C40 C41 Fe2 C44 -39.5(5) .
C42 C41 Fe2 C46 120.18(18) .
C40 C41 Fe2 C46 -120.00(18) .
C42 C41 Fe2 C40 -119.8(2) .
C42 C41 Fe2 C39 -82.30(17) .
C40 C41 Fe2 C39 37.52(16) .
C41 C40 Fe2 C42 -37.29(19) .
C39 C40 Fe2 C42 82.21(17) .
C41 C40 Fe2 C43 -81.57(19) .
C39 C40 Fe2 C43 37.94(15) .
C41 C40 Fe2 C45 124.1(2) .
C39 C40 Fe2 C45 -116.44(17) .
C39 C40 Fe2 C41 119.5(2) .
C41 C40 Fe2 C47 42.0(4) .
C39 C40 Fe2 C47 161.5(3) .
C41 C40 Fe2 C48 -152.2(3) .
C39 C40 Fe2 C48 -32.7(4) .
C41 C40 Fe2 C44 167.06(19) .
C39 C40 Fe2 C44 -73.43(19) .
C41 C40 Fe2 C46 80.2(2) .
C39 C40 Fe2 C46 -160.26(16) .
C41 C40 Fe2 C39 -119.5(2) .
C40 C39 Fe2 C42 -81.22(18) .
C43 C39 Fe2 C42 38.2(2) .
C38 C39 Fe2 C42 155.4(3) .
C40 C39 Fe2 C43 -119.4(2) .
C38 C39 Fe2 C43 117.2(3) .
C40 C39 Fe2 C45 83.9(2) .
C43 C39 Fe2 C45 -156.7(2) .
C38 C39 Fe2 C45 -39.5(3) .
C40 C39 Fe2 C41 -37.56(16) .
C43 C39 Fe2 C41 81.84(19) .
C38 C39 Fe2 C41 -160.9(3) .
C40 C39 Fe2 C47 -160.3(3) .
C43 C39 Fe2 C47 -40.9(4) .
C38 C39 Fe2 C47 76.3(4) .
C40 C39 Fe2 C48 167.73(15) .
C43 C39 Fe2 C48 -72.87(19) .
C38 C39 Fe2 C48 44.3(3) .
C40 C39 Fe2 C44 125.47(16) .
C43 C39 Fe2 C44 -115.13(18) .
C38 C39 Fe2 C44 2.1(3) .
C40 C39 Fe2 C46 50.9(4) .
C43 C39 Fe2 C46 170.3(4) .
C38 C39 Fe2 C46 -72.5(5) .
C43 C39 Fe2 C40 119.4(2) .
C38 C39 Fe2 C40 -123.4(3) .
C42 Fe2 C44 C45 163.2(2) .
C43 Fe2 C44 C45 -163.40(16) .
C41 Fe2 C44 C45 -49.0(5) .
C47 Fe2 C44 C45 81.05(19) .
C48 Fe2 C44 C45 119.6(2) .
C46 Fe2 C44 C45 37.69(18) .
C40 Fe2 C44 C45 -79.7(2) .
C39 Fe2 C44 C45 -120.40(17) .
C42 Fe2 C44 C48 43.6(3) .
C43 Fe2 C44 C48 76.98(19) .
C45 Fe2 C44 C48 -119.6(2) .
C41 Fe2 C44 C48 -168.7(4) .
C47 Fe2 C44 C48 -38.57(18) .
C46 Fe2 C44 C48 -81.93(19) .
C40 Fe2 C44 C48 160.70(17) .
C39 Fe2 C44 C48 119.98(18) .
C48 C44 C45 C46 -0.7(3) .
Fe2 C44 C45 C46 -59.55(19) .
C48 C44 C45 Fe2 58.87(17) .
C42 Fe2 C45 C44 -155.4(4) .
C43 Fe2 C45 C44 37.9(4) .
C41 Fe2 C45 C44 164.22(16) .
C47 Fe2 C45 C44 -82.16(19) .
C48 Fe2 C45 C44 -37.76(17) .
C46 Fe2 C45 C44 -119.6(3) .
C40 Fe2 C45 C44 121.46(17) .
C39 Fe2 C45 C44 77.8(2) .
C42 Fe2 C45 C46 -35.8(5) .
C43 Fe2 C45 C46 157.6(3) .
C41 Fe2 C45 C46 -76.1(2) .
C47 Fe2 C45 C46 37.5(2) .
C48 Fe2 C45 C46 81.9(2) .
C44 Fe2 C45 C46 119.6(3) .
C40 Fe2 C45 C46 -118.9(2) .
C39 Fe2 C45 C46 -162.6(2) .
C44 C45 C46 C47 0.3(3) .
Fe2 C45 C46 C47 -59.34(19) .
C44 C45 C46 Fe2 59.65(18) .
C42 Fe2 C46 C47 -73.2(3) .
C43 Fe2 C46 C47 -34.9(5) .
C45 Fe2 C46 C47 119.0(3) .
C41 Fe2 C46 C47 -116.0(2) .
C48 Fe2 C46 C47 37.5(2) .
C44 Fe2 C46 C47 81.7(2) .
C40 Fe2 C46 C47 -158.91(19) .
C39 Fe2 C46 C47 163.5(3) .
C42 Fe2 C46 C45 167.8(2) .
C43 Fe2 C46 C45 -153.9(4) .
C41 Fe2 C46 C45 125.0(2) .
C47 Fe2 C46 C45 -119.0(3) .
C48 Fe2 C46 C45 -81.5(2) .
C44 Fe2 C46 C45 -37.3(2) .
C40 Fe2 C46 C45 82.1(2) .
C39 Fe2 C46 C45 44.5(5) .
C45 C46 C47 C48 0.2(3) .
Fe2 C46 C47 C48 -58.75(18) .
C45 C46 C47 Fe2 58.94(19) .
C42 Fe2 C47 C46 124.5(2) .
C43 Fe2 C47 C46 166.3(2) .
C45 Fe2 C47 C46 -38.1(2) .
C41 Fe2 C47 C46 83.3(2) .
C48 Fe2 C47 C46 -120.3(3) .
C44 Fe2 C47 C46 -81.9(2) .
C40 Fe2 C47 C46 52.5(4) .
C39 Fe2 C47 C46 -163.2(3) .
C42 Fe2 C47 C48 -115.16(18) .
C43 Fe2 C47 C48 -73.36(19) .
C45 Fe2 C47 C48 82.21(19) .
C41 Fe2 C47 C48 -156.41(17) .
C44 Fe2 C47 C48 38.47(17) .
C46 Fe2 C47 C48 120.3(3) .
C40 Fe2 C47 C48 172.9(3) .
C39 Fe2 C47 C48 -42.9(4) .
C45 C44 C48 C47 0.8(3) .
Fe2 C44 C48 C47 59.58(18) .
C45 C44 C48 C48 -177.8(3) 5_657
Fe2 C44 C48 C48 -119.0(3) 5_657
C45 C44 C48 Fe2 -58.79(18) .
C46 C47 C48 C44 -0.6(3) .
Fe2 C47 C48 C44 -59.68(17) .
C46 C47 C48 C48 177.9(3) 5_657
Fe2 C47 C48 C48 118.9(3) 5_657
C46 C47 C48 Fe2 59.08(19) .
C42 Fe2 C48 C44 -160.26(18) .
C43 Fe2 C48 C44 -118.80(18) .
C45 Fe2 C48 C44 37.31(18) .
C41 Fe2 C48 C44 172.3(3) .
C47 Fe2 C48 C44 118.1(2) .
C46 Fe2 C48 C44 81.4(2) .
C40 Fe2 C48 C44 -53.9(4) .
C39 Fe2 C48 C44 -78.4(2) .
C42 Fe2 C48 C47 81.66(19) .
C43 Fe2 C48 C47 123.12(17) .
C45 Fe2 C48 C47 -80.77(19) .
C41 Fe2 C48 C47 54.2(3) .
C44 Fe2 C48 C47 -118.1(2) .
C46 Fe2 C48 C47 -36.71(17) .
C40 Fe2 C48 C47 -171.9(3) .
C39 Fe2 C48 C47 163.47(15) .
C42 Fe2 C48 C48 -40.1(4) 5_657
C43 Fe2 C48 C48 1.3(4) 5_657
C45 Fe2 C48 C48 157.4(4) 5_657
C41 Fe2 C48 C48 -67.6(5) 5_657
C47 Fe2 C48 C48 -121.8(4) 5_657
C44 Fe2 C48 C48 120.1(4) 5_657
C46 Fe2 C48 C48 -158.5(4) 5_657
C40 Fe2 C48 C48 66.3(5) 5_657
C39 Fe2 C48 C48 41.7(4) 5_657
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.001 961.0 10.0
2 0.500 0.500 0.254 961.0 10.0
