#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:10:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180171 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106734.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_7106734
loop_
_publ_author_name
'Marisa J. Monreal'
'Saeed I. Khan'
'Jaqueline L. Kiplinger'
'Paula L. Diaconescu'
_publ_section_title
;
 Molecular quadrangle formation from a diuranium
 m-e⁶,e⁶-toluene complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              9119
_journal_paper_doi               10.1039/c1cc12367j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C120 H176 Fe4 N16 Si8 U4'
_chemical_formula_sum            'C120 H176 Fe4 N16 Si8 U4'
_chemical_formula_weight         3243.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   35.332(7)
_cell_length_b                   35.332(7)
_cell_length_c                   38.836(8)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      3.80
_cell_volume                     41986(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            107606
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_T_max  0.7234
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         19281
_refine_ls_number_restraints     1294
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                12328
_reflns_number_total             19281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12367j.txt
_cod_data_source_block           2
_cod_original_cell_volume        41986(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7106734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.264658(8) 0.105855(8) 0.563660(6) 0.04080(9) Uani 1 1 d U . .
U2 U 0.257396(9) 0.265435(8) 0.666610(7) 0.04948(10) Uani 1 1 d U . .
Fe1 Fe 0.22087(3) 0.05117(3) 0.49669(2) 0.0423(2) Uani 1 1 d U . .
Si1 Si 0.18327(7) 0.01825(6) 0.61627(5) 0.0507(5) Uani 1 1 d U . .
Si2 Si 0.35749(6) 0.18355(7) 0.50748(5) 0.0497(5) Uani 1 1 d U . .
Si3 Si 0.17738(8) 0.18195(9) 0.72471(7) 0.0722(7) Uani 1 1 d U . .
N1 N 0.20899(17) 0.03959(17) 0.57739(13) 0.0435(12) Uani 1 1 d U . .
N2 N 0.30478(18) 0.14321(17) 0.51710(13) 0.0435(12) Uani 1 1 d U . .
N3 N 0.2040(2) 0.2332(2) 0.70476(16) 0.0610(14) Uani 1 1 d U A .
N5 N 0.24165(17) 0.15222(17) 0.58181(13) 0.0426(12) Uani 1 1 d U . .
N6 N 0.23682(17) 0.22034(17) 0.62055(14) 0.0437(12) Uani 1 1 d U A .
N7 N 0.32101(18) 0.11206(18) 0.59731(14) 0.0466(13) Uani 1 1 d U . .
N8 N 0.31495(19) 0.25791(18) 0.68428(14) 0.0506(13) Uani 1 1 d U A .
C1 C 0.2756(2) 0.1962(2) 0.58394(15) 0.0406(14) Uani 1 1 d U A .
H1A H 0.3021 0.2039 0.5723 0.049 Uiso 1 1 calc R . .
C2 C 0.2733(2) 0.2275(2) 0.60091(17) 0.0435(15) Uani 1 1 d U . .
H2A H 0.2976 0.2564 0.5998 0.052 Uiso 1 1 calc R A .
C3 C 0.1984(2) 0.1804(2) 0.61154(17) 0.0435(14) Uani 1 1 d U . .
C4 C 0.1577(2) 0.1743(2) 0.62199(18) 0.0508(17) Uani 1 1 d U A .
H4A H 0.1560 0.1965 0.6345 0.061 Uiso 1 1 calc R . .
C5 C 0.1197(2) 0.1354(3) 0.6139(2) 0.0587(19) Uani 1 1 d U . .
H5A H 0.0922 0.1313 0.6211 0.070 Uiso 1 1 calc R A .
C6 C 0.1215(2) 0.1036(3) 0.5961(2) 0.0593(19) Uani 1 1 d U A .
H6A H 0.0954 0.0772 0.5909 0.071 Uiso 1 1 calc R . .
C7 C 0.1620(2) 0.1096(2) 0.58507(17) 0.0466(15) Uani 1 1 d U . .
H7A H 0.1628 0.0874 0.5718 0.056 Uiso 1 1 calc R A .
C8 C 0.2013(2) 0.1474(2) 0.59321(16) 0.0392(13) Uani 1 1 d U A .
C9 C 0.3310(2) 0.1282(2) 0.63093(18) 0.0513(17) Uani 1 1 d U . .
H9A H 0.3275 0.1523 0.6368 0.062 Uiso 1 1 calc R . .
C10 C 0.3306(2) 0.0789(2) 0.58930(18) 0.0476(16) Uani 1 1 d U . .
C11 C 0.3270(2) 0.0640(2) 0.55537(18) 0.0502(17) Uani 1 1 d U . .
H11A H 0.3222 0.0792 0.5373 0.060 Uiso 1 1 calc R . .
C12 C 0.3302(2) 0.0275(3) 0.5477(2) 0.061(2) Uani 1 1 d U . .
H12A H 0.3271 0.0176 0.5246 0.074 Uiso 1 1 calc R . .
C13 C 0.3216(2) 0.2218(2) 0.67815(19) 0.0523(17) Uani 1 1 d U . .
H13A H 0.3156 0.2091 0.6558 0.063 Uiso 1 1 calc R A .
C14 C 0.3247(2) 0.2748(2) 0.71816(18) 0.0480(16) Uani 1 1 d U . .
C15 C 0.3235(2) 0.3124(2) 0.7253(2) 0.0564(19) Uani 1 1 d U A .
H15A H 0.3192 0.3279 0.7071 0.068 Uiso 1 1 calc R . .
C16 C 0.3289(3) 0.3282(2) 0.7597(2) 0.065(2) Uani 1 1 d U . .
H16A H 0.3272 0.3536 0.7648 0.078 Uiso 1 1 calc R A .
C17 C 0.1966(2) 0.0203(2) 0.54500(17) 0.0465(14) Uani 1 1 d U . .
C18 C 0.1628(2) 0.0195(2) 0.52359(16) 0.0442(13) Uani 1 1 d U . .
H18A H 0.1439 0.0321 0.5297 0.053 Uiso 1 1 calc R . .
C19 C 0.1600(2) -0.0036(2) 0.49260(18) 0.0517(15) Uani 1 1 d U . .
H19A H 0.1387 -0.0102 0.4734 0.062 Uiso 1 1 calc R . .
C20 C 0.1927(2) -0.0154(2) 0.49386(18) 0.0500(15) Uani 1 1 d U . .
H20A H 0.1985 -0.0320 0.4758 0.060 Uiso 1 1 calc R . .
C21 C 0.2155(3) -0.0003(2) 0.52569(17) 0.0499(15) Uani 1 1 d U . .
H21A H 0.2404 -0.0040 0.5334 0.060 Uiso 1 1 calc R . .
C22 C 0.2761(2) 0.1158(2) 0.49173(16) 0.0436(14) Uani 1 1 d U . .
C23 C 0.2355(2) 0.1129(2) 0.48032(17) 0.0452(14) Uani 1 1 d U . .
H23A H 0.2224 0.1303 0.4894 0.054 Uiso 1 1 calc R . .
C24 C 0.2193(2) 0.0830(2) 0.45341(18) 0.0518(15) Uani 1 1 d U . .
H24A H 0.1923 0.0755 0.4400 0.062 Uiso 1 1 calc R . .
C25 C 0.2459(2) 0.0645(2) 0.44795(17) 0.0510(15) Uani 1 1 d U . .
H25A H 0.2415 0.0425 0.4299 0.061 Uiso 1 1 calc R . .
C26 C 0.2811(2) 0.0837(2) 0.47223(16) 0.0465(14) Uani 1 1 d U . .
H26A H 0.3054 0.0771 0.4745 0.056 Uiso 1 1 calc R . .
C27 C 0.2125(3) 0.0637(2) 0.6480(2) 0.073(2) Uani 1 1 d U . .
H27A H 0.2438 0.0731 0.6479 0.110 Uiso 1 1 calc R . .
H27B H 0.2006 0.0535 0.6711 0.110 Uiso 1 1 calc R . .
H27C H 0.2086 0.0884 0.6416 0.110 Uiso 1 1 calc R . .
C28 C 0.1224(2) -0.0009(3) 0.6144(2) 0.068(2) Uani 1 1 d U . .
H28A H 0.1102 -0.0162 0.5927 0.102 Uiso 1 1 calc R . .
H28B H 0.1182 0.0244 0.6160 0.102 Uiso 1 1 calc R . .
H28C H 0.1075 -0.0207 0.6337 0.102 Uiso 1 1 calc R . .
C29 C 0.1883(2) -0.0300(2) 0.62991(18) 0.0548(17) Uani 1 1 d U . .
C30 C 0.2354(3) -0.0204(3) 0.6242(2) 0.0618(19) Uani 1 1 d U . .
H30A H 0.2378 -0.0458 0.6314 0.093 Uiso 1 1 calc R . .
H30B H 0.2556 0.0052 0.6377 0.093 Uiso 1 1 calc R . .
H30C H 0.2429 -0.0146 0.5997 0.093 Uiso 1 1 calc R . .
C31 C 0.1765(3) -0.0401(3) 0.66839(18) 0.065(2) Uani 1 1 d U . .
H31A H 0.1800 -0.0648 0.6754 0.098 Uiso 1 1 calc R . .
H31B H 0.1460 -0.0476 0.6720 0.098 Uiso 1 1 calc R . .
H31C H 0.1958 -0.0144 0.6822 0.098 Uiso 1 1 calc R . .
C32 C 0.1566(3) -0.0707(2) 0.6087(2) 0.0587(19) Uani 1 1 d U . .
H32A H 0.1601 -0.0955 0.6154 0.088 Uiso 1 1 calc R . .
H32B H 0.1632 -0.0646 0.5841 0.088 Uiso 1 1 calc R . .
H32C H 0.1265 -0.0778 0.6130 0.088 Uiso 1 1 calc R . .
C33 C 0.3863(3) 0.1602(3) 0.4831(2) 0.067(2) Uani 1 1 d U . .
H33A H 0.3733 0.1513 0.4601 0.100 Uiso 1 1 calc R . .
H33B H 0.3835 0.1347 0.4954 0.100 Uiso 1 1 calc R . .
H33C H 0.4173 0.1823 0.4809 0.100 Uiso 1 1 calc R . .
C34 C 0.3873(2) 0.2067(2) 0.5490(2) 0.0561(18) Uani 1 1 d U . .
H34A H 0.3852 0.1830 0.5635 0.084 Uiso 1 1 calc R . .
H34B H 0.3743 0.2217 0.5611 0.084 Uiso 1 1 calc R . .
H34C H 0.4182 0.2275 0.5442 0.084 Uiso 1 1 calc R . .
C35 C 0.3582(2) 0.2287(2) 0.4809(2) 0.0590(18) Uani 1 1 d U . .
C36 C 0.4054(3) 0.2637(3) 0.4713(3) 0.095(3) Uani 1 1 d U . .
H36A H 0.4047 0.2855 0.4561 0.143 Uiso 1 1 calc R . .
H36B H 0.4197 0.2497 0.4594 0.143 Uiso 1 1 calc R . .
H36C H 0.4217 0.2780 0.4922 0.143 Uiso 1 1 calc R . .
C37 C 0.3389(3) 0.2519(3) 0.5018(3) 0.095(3) Uani 1 1 d U . .
H37A H 0.3467 0.2799 0.4908 0.142 Uiso 1 1 calc R . .
H37B H 0.3507 0.2572 0.5252 0.142 Uiso 1 1 calc R . .
H37C H 0.3070 0.2336 0.5026 0.142 Uiso 1 1 calc R . .
C38 C 0.2067(3) 0.1545(3) 0.7091(2) 0.084(3) Uani 1 1 d U A .
H38A H 0.2055 0.1531 0.6839 0.126 Uiso 1 1 calc R . .
H38B H 0.1929 0.1248 0.7185 0.126 Uiso 1 1 calc R . .
H38C H 0.2372 0.1709 0.7167 0.126 Uiso 1 1 calc R . .
C39 C 0.1174(3) 0.1516(4) 0.7117(2) 0.095(3) Uani 1 1 d U A .
H39A H 0.1150 0.1447 0.6871 0.142 Uiso 1 1 calc R . .
H39B H 0.1045 0.1700 0.7163 0.142 Uiso 1 1 calc R . .
H39C H 0.1018 0.1245 0.7250 0.142 Uiso 1 1 calc R . .
C42 C 0.3333(4) 0.2119(3) 0.4468(3) 0.114(4) Uani 1 1 d U . .
H42A H 0.3333 0.2361 0.4345 0.171 Uiso 1 1 calc R . .
H42B H 0.3031 0.1891 0.4516 0.171 Uiso 1 1 calc R . .
H42C H 0.3475 0.1997 0.4326 0.171 Uiso 1 1 calc R . .
C43 C 0.1788(3) 0.1850(4) 0.7739(2) 0.082(2) Uani 1 1 d U A .
C44 C 0.2268(3) 0.2182(4) 0.7850(3) 0.109(4) Uani 1 1 d U . .
H44A H 0.2286 0.2200 0.8102 0.163 Uiso 1 1 calc R A .
H44B H 0.2354 0.2471 0.7755 0.163 Uiso 1 1 calc R . .
H44C H 0.2465 0.2083 0.7763 0.163 Uiso 1 1 calc R . .
C45 C 0.1492(4) 0.2036(5) 0.7864(2) 0.118(4) Uani 1 1 d U . .
H45A H 0.1547 0.2112 0.8109 0.177 Uiso 1 1 calc R A .
H45B H 0.1185 0.1816 0.7831 0.177 Uiso 1 1 calc R . .
H45C H 0.1561 0.2298 0.7731 0.177 Uiso 1 1 calc R . .
C46 C 0.1634(4) 0.1413(4) 0.7901(3) 0.121(4) Uani 1 1 d U . .
H46A H 0.1650 0.1444 0.8152 0.182 Uiso 1 1 calc R A .
H46B H 0.1819 0.1296 0.7824 0.182 Uiso 1 1 calc R . .
H46C H 0.1331 0.1214 0.7832 0.182 Uiso 1 1 calc R . .
Fe2 Fe 0.20617(17) 0.31914(16) 0.68143(15) 0.0668(10) Uani 0.745(16) 1 d PU A 1
C53 C 0.2589(3) 0.3445(3) 0.6458(3) 0.064(2) Uani 0.745(16) 1 d PGU A 1
C54 C 0.2179(4) 0.3252(3) 0.6286(3) 0.071(3) Uani 0.745(16) 1 d PGU A 1
H54 H 0.2074 0.3017 0.6126 0.085 Uiso 0.745(16) 1 calc PR A 1
C55 C 0.1955(4) 0.3471(4) 0.6394(3) 0.094(3) Uani 0.745(16) 1 d PGU A 1
H55 H 0.1674 0.3408 0.6320 0.112 Uiso 0.745(16) 1 calc PR A 1
C56 C 0.2226(4) 0.3799(3) 0.6634(3) 0.095(3) Uani 0.745(16) 1 d PGU A 1
H56 H 0.2157 0.3995 0.6748 0.114 Uiso 0.745(16) 1 calc PR A 1
C57 C 0.2618(4) 0.3783(3) 0.6673(3) 0.079(3) Uani 0.745(16) 1 d PGU A 1
H57 H 0.2857 0.3967 0.6818 0.095 Uiso 0.745(16) 1 calc PR A 1
C50 C 0.1896(4) 0.2627(4) 0.7110(3) 0.065(2) Uani 0.745(16) 1 d PGU A 1
C51 C 0.1516(3) 0.2602(3) 0.6964(3) 0.077(3) Uani 0.745(16) 1 d PGU A 1
H51 H 0.1314 0.2379 0.6816 0.092 Uiso 0.745(16) 1 calc PR A 1
C60 C 0.1490(3) 0.2970(4) 0.7080(4) 0.088(3) Uani 0.745(16) 1 d PGU A 1
H60 H 0.1268 0.3036 0.7022 0.105 Uiso 0.745(16) 1 calc PR A 1
C52 C 0.1855(4) 0.3222(4) 0.7297(3) 0.091(3) Uani 0.745(16) 1 d PGU A 1
H52 H 0.1919 0.3486 0.7411 0.110 Uiso 0.745(16) 1 calc PR A 1
C41 C 0.2105(4) 0.3010(5) 0.7316(3) 0.074(3) Uani 0.745(16) 1 d PGU A 1
H41 H 0.2367 0.3107 0.7444 0.089 Uiso 0.745(16) 1 calc PR A 1
Si4 Si 0.3434(2) 0.3693(2) 0.6272(2) 0.0701(18) Uani 0.745(16) 1 d PDU A 1
N4 N 0.2917(4) 0.3328(4) 0.6412(4) 0.056(2) Uani 0.745(16) 1 d PU A 1
C40 C 0.3743(5) 0.3401(6) 0.6211(5) 0.067(3) Uani 0.745(16) 1 d PDU A 1
H40A H 0.3689 0.3205 0.6406 0.100 Uiso 0.745(16) 1 calc PR A 1
H40B H 0.4056 0.3614 0.6197 0.100 Uiso 0.745(16) 1 calc PR A 1
H40C H 0.3648 0.3230 0.5998 0.100 Uiso 0.745(16) 1 calc PR A 1
C47 C 0.3740(7) 0.4155(5) 0.6584(5) 0.095(7) Uani 0.745(16) 1 d PDU A 1
H47A H 0.3730 0.4036 0.6814 0.143 Uiso 0.745(16) 1 calc PR A 1
H47B H 0.3605 0.4338 0.6591 0.143 Uiso 0.745(16) 1 calc PR A 1
H47C H 0.4045 0.4330 0.6509 0.143 Uiso 0.745(16) 1 calc PR A 1
C48 C 0.3411(4) 0.3948(4) 0.5851(3) 0.092(4) Uani 0.745(16) 1 d PDU A 1
C58 C 0.3891(4) 0.4263(5) 0.5717(5) 0.120(7) Uani 0.745(16) 1 d PDU A 1
H58A H 0.3880 0.4343 0.5477 0.181 Uiso 0.745(16) 1 calc PR A 1
H58B H 0.4061 0.4114 0.5732 0.181 Uiso 0.745(16) 1 calc PR A 1
H58C H 0.4029 0.4528 0.5859 0.181 Uiso 0.745(16) 1 calc PR A 1
C59 C 0.3167(5) 0.4209(5) 0.5886(4) 0.108(6) Uani 0.745(16) 1 d PDU A 1
H59A H 0.3152 0.4326 0.5661 0.163 Uiso 0.745(16) 1 calc PR A 1
H59B H 0.3324 0.4451 0.6048 0.163 Uiso 0.745(16) 1 calc PR A 1
H59C H 0.2870 0.4016 0.5972 0.163 Uiso 0.745(16) 1 calc PR A 1
C49 C 0.3163(5) 0.3578(5) 0.5573(4) 0.087(4) Uani 0.745(16) 1 d PDU A 1
H49A H 0.3124 0.3708 0.5362 0.130 Uiso 0.745(16) 1 calc PR A 1
H49B H 0.2876 0.3361 0.5663 0.130 Uiso 0.745(16) 1 calc PR A 1
H49C H 0.3335 0.3437 0.5521 0.130 Uiso 0.745(16) 1 calc PR A 1
Fe2A Fe 0.2185(6) 0.3266(4) 0.6700(5) 0.076(2) Uani 0.255(16) 1 d PU A 2
C53A C 0.2724(10) 0.3455(10) 0.6383(9) 0.063(4) Uani 0.255(16) 1 d PGU A 2
C54A C 0.2336(11) 0.3320(10) 0.6189(8) 0.073(4) Uani 0.255(16) 1 d PGU A 2
H54A H 0.2213 0.3086 0.6028 0.087 Uiso 0.255(16) 1 calc PR A 2
C55A C 0.2166(10) 0.3596(11) 0.6278(9) 0.081(5) Uani 0.255(16) 1 d PGU A 2
H55A H 0.1909 0.3579 0.6186 0.098 Uiso 0.255(16) 1 calc PR A 2
C56A C 0.2449(11) 0.3901(9) 0.6527(9) 0.082(5) Uani 0.255(16) 1 d PGU A 2
H56A H 0.2413 0.4125 0.6631 0.098 Uiso 0.255(16) 1 calc PR A 2
C57A C 0.2793(10) 0.3814(9) 0.6592(9) 0.073(5) Uani 0.255(16) 1 d PGU A 2
H57A H 0.3028 0.3969 0.6748 0.088 Uiso 0.255(16) 1 calc PR A 2
C50A C 0.1931(13) 0.2695(12) 0.7025(10) 0.069(4) Uani 0.255(16) 1 d PGU A 2
C51A C 0.1620(11) 0.2720(10) 0.6809(9) 0.078(4) Uani 0.255(16) 1 d PGU A 2
H51A H 0.1447 0.2515 0.6637 0.093 Uiso 0.255(16) 1 calc PR A 2
C60A C 0.1612(12) 0.3107(11) 0.6896(10) 0.085(5) Uani 0.255(16) 1 d PGU A 2
H60A H 0.1434 0.3205 0.6792 0.102 Uiso 0.255(16) 1 calc PR A 2
C52A C 0.1919(13) 0.3320(11) 0.7165(9) 0.087(5) Uani 0.255(16) 1 d PGU A 2
H52A H 0.1981 0.3587 0.7272 0.104 Uiso 0.255(16) 1 calc PR A 2
C41A C 0.2116(12) 0.3066(15) 0.7245(9) 0.075(4) Uani 0.255(16) 1 d PGU A 2
H41A H 0.2333 0.3132 0.7415 0.090 Uiso 0.255(16) 1 calc PR A 2
Si4A Si 0.3522(7) 0.3611(8) 0.6164(6) 0.081(5) Uani 0.255(16) 1 d PDU A 2
N4A N 0.2995(13) 0.3275(13) 0.6342(12) 0.053(5) Uani 0.255(16) 1 d PU A 2
C40A C 0.3812(18) 0.3292(19) 0.6167(19) 0.088(13) Uani 0.255(16) 1 d PDU A 2
H40D H 0.3767 0.3145 0.6390 0.133 Uiso 0.255(16) 1 calc PR A 2
H40E H 0.4126 0.3490 0.6131 0.133 Uiso 0.255(16) 1 calc PR A 2
H40F H 0.3697 0.3073 0.5983 0.133 Uiso 0.255(16) 1 calc PR A 2
C47A C 0.3828(19) 0.4111(15) 0.6435(13) 0.091(14) Uani 0.255(16) 1 d PDU A 2
H47D H 0.3769 0.4031 0.6679 0.137 Uiso 0.255(16) 1 calc PR A 2
H47E H 0.3735 0.4322 0.6377 0.137 Uiso 0.255(16) 1 calc PR A 2
H47F H 0.4142 0.4242 0.6391 0.137 Uiso 0.255(16) 1 calc PR A 2
C48A C 0.3431(12) 0.3782(11) 0.5732(7) 0.101(10) Uani 0.255(16) 1 d PDU A 2
C58A C 0.3883(11) 0.3983(14) 0.5544(11) 0.100(12) Uani 0.255(16) 1 d PDU A 2
H58D H 0.3912 0.4209 0.5383 0.150 Uiso 0.255(16) 1 calc PR A 2
H58E H 0.3901 0.3752 0.5418 0.150 Uiso 0.255(16) 1 calc PR A 2
H58F H 0.4118 0.4112 0.5715 0.150 Uiso 0.255(16) 1 calc PR A 2
C59A C 0.3264(14) 0.4116(12) 0.5740(12) 0.092(11) Uani 0.255(16) 1 d PDU A 2
H59D H 0.3275 0.4228 0.5507 0.138 Uiso 0.255(16) 1 calc PR A 2
H59E H 0.3449 0.4359 0.5893 0.138 Uiso 0.255(16) 1 calc PR A 2
H59F H 0.2962 0.3970 0.5824 0.138 Uiso 0.255(16) 1 calc PR A 2
C49A C 0.3086(14) 0.3353(11) 0.5546(12) 0.105(15) Uani 0.255(16) 1 d PDU A 2
H49D H 0.2975 0.3427 0.5341 0.157 Uiso 0.255(16) 1 calc PR A 2
H49E H 0.2844 0.3178 0.5703 0.157 Uiso 0.255(16) 1 calc PR A 2
H49F H 0.3225 0.3184 0.5477 0.157 Uiso 0.255(16) 1 calc PR 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
U U -9.6767 9.6646 '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
N1 U1 N2 139.76(18) . . ?
N1 U1 N5 103.62(19) . . ?
N2 U1 N5 99.92(19) . . ?
N1 U1 N7 103.3(2) . . ?
N2 U1 N7 97.9(2) . . ?
N5 U1 N7 111.08(19) . . ?
N1 U1 Fe1 69.53(13) . . ?
N2 U1 Fe1 70.79(13) . . ?
N5 U1 Fe1 117.08(13) . . ?
N7 U1 Fe1 131.68(14) . . ?
N3 U2 N6 106.0(2) . . ?
N3 U2 N8 108.5(2) . . ?
N6 U2 N8 98.46(19) . . ?
N3 U2 N4 134.2(3) . . ?
N6 U2 N4 102.0(4) . . ?
N8 U2 N4 102.2(4) . . ?
N3 U2 N4A 146.3(9) . . ?
N6 U2 N4A 93.8(11) . . ?
N8 U2 N4A 94.9(10) . . ?
N4 U2 N4A 12.1(9) . . ?
N3 U2 C50A 33.7(7) . . ?
N6 U2 C50A 117.3(9) . . ?
N8 U2 C50A 131.7(8) . . ?
N4 U2 C50A 100.9(7) . . ?
N4A U2 C50A 112.7(10) . . ?
N3 U2 C53A 117.4(6) . . ?
N6 U2 C53A 103.4(7) . . ?
N8 U2 C53A 120.1(6) . . ?
N4 U2 C53A 18.9(6) . . ?
N4A U2 C53A 29.5(9) . . ?
C50A U2 C53A 83.7(8) . . ?
N3 U2 Fe2A 76.7(4) . . ?
N6 U2 Fe2A 115.3(3) . . ?
N8 U2 Fe2A 143.3(3) . . ?
N4 U2 Fe2A 58.7(4) . . ?
N4A U2 Fe2A 70.1(8) . . ?
C50A U2 Fe2A 43.0(7) . . ?
C53A U2 Fe2A 40.8(6) . . ?
N3 U2 Fe2 66.7(2) . . ?
N6 U2 Fe2 118.24(15) . . ?
N8 U2 Fe2 143.11(16) . . ?
N4 U2 Fe2 68.3(3) . . ?
N4A U2 Fe2 80.0(8) . . ?
C50A U2 Fe2 33.0(7) . . ?
C53A U2 Fe2 50.7(6) . . ?
Fe2A U2 Fe2 10.1(3) . . ?
C24 Fe1 C25 40.2(3) . . ?
C24 Fe1 C20 117.3(3) . . ?
C25 Fe1 C20 97.0(3) . . ?
C24 Fe1 C19 98.7(3) . . ?
C25 Fe1 C19 105.9(3) . . ?
C20 Fe1 C19 40.2(3) . . ?
C24 Fe1 C18 115.0(3) . . ?
C25 Fe1 C18 142.4(3) . . ?
C20 Fe1 C18 67.9(3) . . ?
C19 Fe1 C18 40.6(3) . . ?
C24 Fe1 C21 156.9(3) . . ?
C25 Fe1 C21 123.2(3) . . ?
C20 Fe1 C21 40.5(3) . . ?
C19 Fe1 C21 67.7(3) . . ?
C18 Fe1 C21 67.5(3) . . ?
C24 Fe1 C23 39.4(3) . . ?
C25 Fe1 C23 67.7(3) . . ?
C20 Fe1 C23 156.0(3) . . ?
C19 Fe1 C23 123.9(3) . . ?
C18 Fe1 C23 112.5(3) . . ?
C21 Fe1 C23 163.3(3) . . ?
C24 Fe1 C26 67.7(3) . . ?
C25 Fe1 C26 40.7(3) . . ?
C20 Fe1 C26 112.7(3) . . ?
C19 Fe1 C26 141.8(3) . . ?
C18 Fe1 C26 176.8(3) . . ?
C21 Fe1 C26 110.8(3) . . ?
C23 Fe1 C26 68.3(3) . . ?
C24 Fe1 C17 153.6(3) . . ?
C25 Fe1 C17 162.7(3) . . ?
C20 Fe1 C17 67.5(3) . . ?
C19 Fe1 C17 67.7(3) . . ?
C18 Fe1 C17 40.3(3) . . ?
C21 Fe1 C17 39.7(3) . . ?
C23 Fe1 C17 129.4(3) . . ?
C26 Fe1 C17 136.7(3) . . ?
C24 Fe1 C22 66.4(3) . . ?
C25 Fe1 C22 67.2(3) . . ?
C20 Fe1 C22 151.5(3) . . ?
C19 Fe1 C22 163.9(3) . . ?
C18 Fe1 C22 138.7(3) . . ?
C21 Fe1 C22 128.4(3) . . ?
C23 Fe1 C22 40.3(3) . . ?
C26 Fe1 C22 40.0(2) . . ?
C17 Fe1 C22 123.0(2) . . ?
C24 Fe1 U1 118.9(2) . . ?
C25 Fe1 U1 126.96(19) . . ?
C20 Fe1 U1 123.85(19) . . ?
C19 Fe1 U1 127.1(2) . . ?
C18 Fe1 U1 88.00(18) . . ?
C21 Fe1 U1 83.71(18) . . ?
C23 Fe1 U1 79.65(18) . . ?
C26 Fe1 U1 89.14(18) . . ?
C17 Fe1 U1 62.20(17) . . ?
C22 Fe1 U1 60.95(17) . . ?
N1 Si1 C27 104.8(3) . . ?
N1 Si1 C29 112.0(3) . . ?
C27 Si1 C29 109.4(4) . . ?
N1 Si1 C28 112.1(3) . . ?
C27 Si1 C28 111.7(4) . . ?
C29 Si1 C28 106.9(4) . . ?
N2 Si2 C33 110.4(3) . . ?
N2 Si2 C34 108.2(3) . . ?
C33 Si2 C34 108.6(4) . . ?
N2 Si2 C35 111.6(3) . . ?
C33 Si2 C35 108.5(4) . . ?
C34 Si2 C35 109.5(3) . . ?
N3 Si3 C38 104.3(4) . . ?
N3 Si3 C39 109.7(4) . . ?
C38 Si3 C39 112.2(5) . . ?
N3 Si3 C43 113.5(4) . . ?
C38 Si3 C43 110.6(5) . . ?
C39 Si3 C43 106.7(4) . . ?
C17 N1 Si1 127.4(4) . . ?
C17 N1 U1 101.2(4) . . ?
Si1 N1 U1 131.2(3) . . ?
C22 N2 Si2 121.9(4) . . ?
C22 N2 U1 97.6(4) . . ?
Si2 N2 U1 139.0(3) . . ?
C50 N3 Si3 119.2(7) . . ?
C50A N3 Si3 131.9(16) . . ?
C50 N3 U2 105.5(6) . . ?
C50A N3 U2 92.1(16) . . ?
Si3 N3 U2 135.2(3) . . ?
C1 N5 C8 111.3(5) . . ?
C1 N5 U1 113.4(4) . . ?
C8 N5 U1 135.2(4) . . ?
C2 N6 C3 112.2(5) . . ?
C2 N6 U2 111.0(4) . . ?
C3 N6 U2 134.6(4) . . ?
C9 N7 C10 115.4(5) . . ?
C9 N7 U1 126.9(4) . . ?
C10 N7 U1 110.7(4) . . ?
C14 N8 C13 114.8(5) . . ?
C14 N8 U2 105.8(4) . . ?
C13 N8 U2 127.4(4) . . ?
C2 C1 N5 125.2(6) . . ?
C2 C1 H1A 117.4 . . ?
N5 C1 H1A 117.4 . . ?
C1 C2 N6 123.5(6) . . ?
C1 C2 H2A 118.3 . . ?
N6 C2 H2A 118.3 . . ?
C4 C3 C8 120.7(6) . . ?
C4 C3 N6 118.4(6) . . ?
C8 C3 N6 120.9(6) . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.0(7) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 121.5(7) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C3 117.2(6) . . ?
C7 C8 N5 120.1(6) . . ?
C3 C8 N5 122.7(6) . . ?
C13 C9 N7 123.7(6) 13_556 . ?
C13 C9 H9A 118.2 13_556 . ?
N7 C9 H9A 118.2 . . ?
C11 C10 C14 118.4(6) . 13_556 ?
C11 C10 N7 120.4(6) . . ?
C14 C10 N7 121.2(6) 13_556 . ?
C12 C11 C10 121.2(7) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C16 120.3(7) . 13_556 ?
C11 C12 H12A 119.9 . . ?
C16 C12 H12A 119.9 13_556 . ?
C9 C13 N8 122.8(6) 13_556 . ?
C9 C13 H13A 118.6 13_556 . ?
N8 C13 H13A 118.6 . . ?
C15 C14 C10 120.3(7) . 13_556 ?
C15 C14 N8 118.4(6) . . ?
C10 C14 N8 121.3(6) 13_556 . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C12 C16 C15 119.0(7) 13_556 . ?
C12 C16 H16A 120.5 13_556 . ?
C15 C16 H16A 120.5 . . ?
N1 C17 C21 127.8(6) . . ?
N1 C17 C18 125.8(6) . . ?
C21 C17 C18 106.3(6) . . ?
N1 C17 Fe1 126.8(4) . . ?
C21 C17 Fe1 67.9(4) . . ?
C18 C17 Fe1 67.6(4) . . ?
C19 C18 C17 108.5(6) . . ?
C19 C18 Fe1 69.5(4) . . ?
C17 C18 Fe1 72.1(4) . . ?
C19 C18 H18A 125.7 . . ?
C17 C18 H18A 125.7 . . ?
Fe1 C18 H18A 125.7 . . ?
C20 C19 C18 107.8(6) . . ?
C20 C19 Fe1 69.5(4) . . ?
C18 C19 Fe1 69.9(4) . . ?
C20 C19 H19A 126.1 . . ?
C18 C19 H19A 126.1 . . ?
Fe1 C19 H19A 126.1 . . ?
C19 C20 C21 108.1(6) . . ?
C19 C20 Fe1 70.2(4) . . ?
C21 C20 Fe1 70.4(4) . . ?
C19 C20 H20A 125.9 . . ?
C21 C20 H20A 125.9 . . ?
Fe1 C20 H20A 125.9 . . ?
C17 C21 C20 109.2(6) . . ?
C17 C21 Fe1 72.4(4) . . ?
C20 C21 Fe1 69.1(4) . . ?
C17 C21 H21A 125.4 . . ?
C20 C21 H21A 125.4 . . ?
Fe1 C21 H21A 125.4 . . ?
N2 C22 C26 125.5(6) . . ?
N2 C22 C23 127.8(6) . . ?
C26 C22 C23 106.8(6) . . ?
N2 C22 Fe1 129.2(4) . . ?
C26 C22 Fe1 67.4(4) . . ?
C23 C22 Fe1 67.2(4) . . ?
C24 C23 C22 107.4(6) . . ?
C24 C23 Fe1 68.9(4) . . ?
C22 C23 Fe1 72.5(4) . . ?
C24 C23 H23A 126.2 . . ?
C22 C23 H23A 126.2 . . ?
Fe1 C23 H23A 126.2 . . ?
C23 C24 C25 110.5(6) . . ?
C23 C24 Fe1 71.6(4) . . ?
C25 C24 Fe1 70.0(4) . . ?
C23 C24 H24A 124.7 . . ?
C25 C24 H24A 124.7 . . ?
Fe1 C24 H24A 124.7 . . ?
C24 C25 C26 107.8(6) . . ?
C24 C25 Fe1 69.8(4) . . ?
C26 C25 Fe1 70.9(4) . . ?
C24 C25 H25A 126.1 . . ?
C26 C25 H25A 126.1 . . ?
Fe1 C25 H25A 126.1 . . ?
C25 C26 C22 107.3(6) . . ?
C25 C26 Fe1 68.4(4) . . ?
C22 C26 Fe1 72.6(4) . . ?
C25 C26 H26A 126.3 . . ?
C22 C26 H26A 126.3 . . ?
Fe1 C26 H26A 126.3 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 109.2(6) . . ?
C30 C29 C32 109.1(6) . . ?
C31 C29 C32 108.3(6) . . ?
C30 C29 Si1 110.1(5) . . ?
C31 C29 Si1 110.2(5) . . ?
C32 C29 Si1 109.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C42 109.9(8) . . ?
C37 C35 C36 106.9(8) . . ?
C42 C35 C36 106.4(7) . . ?
C37 C35 Si2 110.0(6) . . ?
C42 C35 Si2 112.4(6) . . ?
C36 C35 Si2 111.1(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 C44 111.0(9) . . ?
C46 C43 C45 109.2(9) . . ?
C44 C43 C45 107.5(9) . . ?
C46 C43 Si3 112.0(8) . . ?
C44 C43 Si3 107.8(7) . . ?
C45 C43 Si3 109.2(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 Fe2 C52 123.6(4) . . ?
C55 Fe2 C60 101.7(4) . . ?
C52 Fe2 C60 40.73(19) . . ?
C55 Fe2 C56 40.69(18) . . ?
C52 Fe2 C56 100.4(4) . . ?
C60 Fe2 C56 106.4(4) . . ?
C55 Fe2 C41 163.6(5) . . ?
C52 Fe2 C41 40.33(19) . . ?
C60 Fe2 C41 67.7(2) . . ?
C56 Fe2 C41 128.1(5) . . ?
C55 Fe2 C54 40.29(18) . . ?
C52 Fe2 C54 163.9(4) . . ?
C60 Fe2 C54 130.2(4) . . ?
C56 Fe2 C54 67.5(2) . . ?
C41 Fe2 C54 155.8(4) . . ?
C55 Fe2 C51 113.8(4) . . ?
C52 Fe2 C51 67.6(2) . . ?
C60 Fe2 C51 40.13(18) . . ?
C56 Fe2 C51 140.9(4) . . ?
C41 Fe2 C51 66.8(2) . . ?
C54 Fe2 C51 114.5(4) . . ?
C55 Fe2 C57 67.4(2) . . ?
C52 Fe2 C57 111.7(4) . . ?
C60 Fe2 C57 139.9(4) . . ?
C56 Fe2 C57 39.97(18) . . ?
C41 Fe2 C57 112.0(4) . . ?
C54 Fe2 C57 66.5(2) . . ?
C51 Fe2 C57 178.8(4) . . ?
C55 Fe2 C50 149.5(5) . . ?
C52 Fe2 C50 67.2(2) . . ?
C60 Fe2 C50 67.0(2) . . ?
C56 Fe2 C50 167.0(4) . . ?
C41 Fe2 C50 39.55(18) . . ?
C54 Fe2 C50 125.4(4) . . ?
C51 Fe2 C50 39.45(17) . . ?
C57 Fe2 C50 139.5(4) . . ?
C55 Fe2 C53 67.0(2) . . ?
C52 Fe2 C53 147.2(4) . . ?
C60 Fe2 C53 168.5(4) . . ?
C56 Fe2 C53 66.8(2) . . ?
C41 Fe2 C53 123.8(4) . . ?
C54 Fe2 C53 39.40(15) . . ?
C51 Fe2 C53 141.1(4) . . ?
C57 Fe2 C53 39.23(16) . . ?
C50 Fe2 C53 121.5(3) . . ?
C55 Fe2 U2 115.6(3) . . ?
C52 Fe2 U2 120.8(4) . . ?
C60 Fe2 U2 126.6(3) . . ?
C56 Fe2 U2 126.9(3) . . ?
C41 Fe2 U2 80.7(4) . . ?
C54 Fe2 U2 75.3(3) . . ?
C51 Fe2 U2 88.5(3) . . ?
C57 Fe2 U2 91.1(3) . . ?
C50 Fe2 U2 61.3(3) . . ?
C53 Fe2 U2 60.4(2) . . ?
C57 C53 C54 108.0 . . ?
C57 C53 N4 126.2(8) . . ?
C54 C53 N4 125.7(8) . . ?
C57 C53 Fe2 69.5(4) . . ?
C54 C53 Fe2 68.7(4) . . ?
N4 C53 Fe2 128.9(8) . . ?
C55 C54 C53 108.0 . . ?
C55 C54 Fe2 68.0(3) . . ?
C53 C54 Fe2 71.9(4) . . ?
C55 C54 H54 126.0 . . ?
C53 C54 H54 126.0 . . ?
Fe2 C54 H54 125.7 . . ?
C54 C55 C56 108.0 . . ?
C54 C55 Fe2 71.7(3) . . ?
C56 C55 Fe2 70.1(4) . . ?
C54 C55 H55 126.0 . . ?
C56 C55 H55 126.0 . . ?
Fe2 C55 H55 123.8 . . ?
C55 C56 C57 108.0 . . ?
C55 C56 Fe2 69.2(4) . . ?
C57 C56 Fe2 72.1(4) . . ?
C55 C56 H56 126.0 . . ?
C57 C56 H56 126.0 . . ?
Fe2 C56 H56 124.3 . . ?
C53 C57 C56 108.0 . . ?
C53 C57 Fe2 71.2(3) . . ?
C56 C57 Fe2 67.9(3) . . ?
C53 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Fe2 C57 H57 126.4 . . ?
N3 C50 C41 126.9(9) . . ?
N3 C50 C51 125.0(9) . . ?
C41 C50 C51 108.0 . . ?
N3 C50 Fe2 125.4(7) . . ?
C41 C50 Fe2 68.9(4) . . ?
C51 C50 Fe2 69.4(4) . . ?
C60 C51 C50 108.0 . . ?
C60 C51 Fe2 68.1(4) . . ?
C50 C51 Fe2 71.1(4) . . ?
C60 C51 H51 126.0 . . ?
C50 C51 H51 126.0 . . ?
Fe2 C51 H51 126.3 . . ?
C52 C60 C51 108.0 . . ?
C52 C60 Fe2 69.4(4) . . ?
C51 C60 Fe2 71.8(4) . . ?
C52 C60 H60 126.0 . . ?
C51 C60 H60 126.0 . . ?
Fe2 C60 H60 124.5 . . ?
C60 C52 C41 108.0 . . ?
C60 C52 Fe2 69.9(4) . . ?
C41 C52 Fe2 71.5(4) . . ?
C60 C52 H52 126.0 . . ?
C41 C52 H52 126.0 . . ?
Fe2 C52 H52 124.2 . . ?
C52 C41 C50 108.0 . . ?
C52 C41 Fe2 68.2(4) . . ?
C50 C41 Fe2 71.5(4) . . ?
C52 C41 H41 126.0 . . ?
C50 C41 H41 126.0 . . ?
Fe2 C41 H41 125.9 . . ?
N4 Si4 C40 109.0(7) . . ?
N4 Si4 C47 112.6(8) . . ?
C40 Si4 C47 108.7(7) . . ?
N4 Si4 C48 110.5(7) . . ?
C40 Si4 C48 109.4(7) . . ?
C47 Si4 C48 106.6(7) . . ?
C53 N4 Si4 122.5(9) . . ?
C53 N4 U2 99.4(7) . . ?
Si4 N4 U2 137.0(6) . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C59 C48 C58 109.3(8) . . ?
C59 C48 C49 107.9(8) . . ?
C58 C48 C49 108.3(9) . . ?
C59 C48 Si4 112.1(9) . . ?
C58 C48 Si4 109.6(8) . . ?
C49 C48 Si4 109.6(8) . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C60A Fe2A C51A 41.9(6) . . ?
C60A Fe2A C55A 98.8(11) . . ?
C51A Fe2A C55A 114.9(12) . . ?
C60A Fe2A C54A 126.1(12) . . ?
C51A Fe2A C54A 112.6(12) . . ?
C55A Fe2A C54A 40.9(5) . . ?
C60A Fe2A C56A 106.2(11) . . ?
C51A Fe2A C56A 143.5(12) . . ?
C55A Fe2A C56A 40.5(5) . . ?
C54A Fe2A C56A 68.1(7) . . ?
C60A Fe2A C53A 166.0(12) . . ?
C51A Fe2A C53A 138.2(11) . . ?
C55A Fe2A C53A 68.0(7) . . ?
C54A Fe2A C53A 40.4(5) . . ?
C56A Fe2A C53A 67.4(7) . . ?
C60A Fe2A C52A 40.9(6) . . ?
C51A Fe2A C52A 68.2(8) . . ?
C55A Fe2A C52A 120.0(12) . . ?
C54A Fe2A C52A 160.4(13) . . ?
C56A Fe2A C52A 99.3(12) . . ?
C53A Fe2A C52A 149.8(13) . . ?
C60A Fe2A C57A 141.0(12) . . ?
C51A Fe2A C57A 176.5(12) . . ?
C55A Fe2A C57A 67.7(7) . . ?
C54A Fe2A C57A 67.6(7) . . ?
C56A Fe2A C57A 39.9(5) . . ?
C53A Fe2A C57A 39.8(5) . . ?
C52A Fe2A C57A 112.9(12) . . ?
C60A Fe2A C50A 67.6(8) . . ?
C51A Fe2A C50A 39.6(6) . . ?
C55A Fe2A C50A 153.0(13) . . ?
C54A Fe2A C50A 128.6(12) . . ?
C56A Fe2A C50A 163.1(13) . . ?
C53A Fe2A C50A 122.1(11) . . ?
C52A Fe2A C50A 65.4(8) . . ?
C57A Fe2A C50A 137.4(12) . . ?
C60A Fe2A C41A 66.6(8) . . ?
C51A Fe2A C41A 65.9(8) . . ?
C55A Fe2A C41A 158.1(14) . . ?
C54A Fe2A C41A 160.9(13) . . ?
C56A Fe2A C41A 125.3(13) . . ?
C53A Fe2A C41A 127.4(12) . . ?
C52A Fe2A C41A 38.5(6) . . ?
C57A Fe2A C41A 112.7(12) . . ?
C50A Fe2A C41A 37.9(5) . . ?
C60A Fe2A U2 124.8(9) . . ?
C51A Fe2A U2 85.0(9) . . ?
C55A Fe2A U2 121.4(9) . . ?
C54A Fe2A U2 80.6(9) . . ?
C56A Fe2A U2 129.0(8) . . ?
C53A Fe2A U2 62.7(7) . . ?
C52A Fe2A U2 118.6(11) . . ?
C57A Fe2A U2 91.6(8) . . ?
C50A Fe2A U2 59.5(9) . . ?
C41A Fe2A U2 80.4(11) . . ?
N4A C53A C57A 128(2) . . ?
N4A C53A C54A 123(2) . . ?
C57A C53A C54A 108.0 . . ?
N4A C53A Fe2A 131(3) . . ?
C57A C53A Fe2A 70.7(11) . . ?
C54A C53A Fe2A 68.3(11) . . ?
N4A C53A U2 54.5(19) . . ?
C57A C53A U2 122.4(16) . . ?
C54A C53A U2 101.8(14) . . ?
Fe2A C53A U2 76.5(10) . . ?
C55A C54A C53A 108.0 . . ?
C55A C54A Fe2A 69.3(11) . . ?
C53A C54A Fe2A 71.3(11) . . ?
C55A C54A H54A 126.0 . . ?
C53A C54A H54A 126.0 . . ?
Fe2A C54A H54A 125.0 . . ?
C56A C55A C54A 108.0 . . ?
C56A C55A Fe2A 71.0(11) . . ?
C54A C55A Fe2A 69.8(11) . . ?
C56A C55A H55A 126.0 . . ?
C54A C55A H55A 126.0 . . ?
Fe2A C55A H55A 124.7 . . ?
C55A C56A C57A 108.0 . . ?
C55A C56A Fe2A 68.4(11) . . ?
C57A C56A Fe2A 71.1(11) . . ?
C55A C56A H56A 126.0 . . ?
C57A C56A H56A 126.0 . . ?
Fe2A C56A H56A 126.1 . . ?
C53A C57A C56A 108.0 . . ?
C53A C57A Fe2A 69.4(11) . . ?
C56A C57A Fe2A 69.0(11) . . ?
C53A C57A H57A 126.0 . . ?
C56A C57A H57A 126.0 . . ?
Fe2A C57A H57A 127.1 . . ?
C51A C50A C41A 108.0 . . ?
C51A C50A N3 128(3) . . ?
C41A C50A N3 124(3) . . ?
C51A C50A Fe2A 64.4(12) . . ?
C41A C50A Fe2A 72.8(12) . . ?
N3 C50A Fe2A 131(2) . . ?
C51A C50A U2 113.1(18) . . ?
C41A C50A U2 110.2(19) . . ?
N3 C50A U2 54.1(11) . . ?
Fe2A C50A U2 77.4(12) . . ?
C60A C51A C50A 108.0 . . ?
C60A C51A Fe2A 67.3(13) . . ?
C50A C51A Fe2A 76.0(13) . . ?
C60A C51A H51A 126.0 . . ?
C50A C51A H51A 126.0 . . ?
Fe2A C51A H51A 122.3 . . ?
C51A C60A C52A 108.0 . . ?
C51A C60A Fe2A 70.8(13) . . ?
C52A C60A Fe2A 74.4(13) . . ?
C51A C60A H60A 126.0 . . ?
C52A C60A H60A 126.0 . . ?
Fe2A C60A H60A 120.6 . . ?
C41A C52A C60A 108.0 . . ?
C41A C52A Fe2A 75.3(12) . . ?
C60A C52A Fe2A 64.7(12) . . ?
C41A C52A H52A 126.0 . . ?
C60A C52A H52A 126.0 . . ?
Fe2A C52A H52A 125.4 . . ?
C52A C41A C50A 108.0 . . ?
C52A C41A Fe2A 66.3(12) . . ?
C50A C41A Fe2A 69.3(11) . . ?
C52A C41A H41A 126.0 . . ?
C50A C41A H41A 126.0 . . ?
Fe2A C41A H41A 130.1 . . ?
N4A Si4A C40A 108(2) . . ?
N4A Si4A C48A 106(2) . . ?
C40A Si4A C48A 116(3) . . ?
N4A Si4A C47A 109(3) . . ?
C40A Si4A C47A 109(3) . . ?
C48A Si4A C47A 108(2) . . ?
C53A N4A Si4A 118(3) . . ?
C53A N4A U2 96(2) . . ?
Si4A N4A U2 144(2) . . ?
Si4A C40A H40D 109.5 . . ?
Si4A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
Si4A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Si4A C47A H47D 109.5 . . ?
Si4A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
Si4A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C59A C48A C58A 110.7(13) . . ?
C59A C48A C49A 109.7(13) . . ?
C58A C48A C49A 110.2(13) . . ?
C59A C48A Si4A 115(2) . . ?
C58A C48A Si4A 105(2) . . ?
C49A C48A Si4A 106(2) . . ?
C48A C58A H58D 109.5 . . ?
C48A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C48A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C48A C59A H59D 109.5 . . ?
C48A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C48A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.242(5) . ?
U1 N2 2.269(5) . ?
U1 N5 2.275(5) . ?
U1 N7 2.299(5) . ?
U1 Fe1 3.1467(10) . ?
U2 N3 2.214(7) . ?
U2 N6 2.260(5) . ?
U2 N8 2.284(6) . ?
U2 N4 2.286(14) . ?
U2 N4A 2.31(4) . ?
U2 C50A 2.73(3) . ?
U2 C53A 2.83(3) . ?
U2 Fe2A 3.090(13) . ?
U2 Fe2 3.262(4) . ?
Fe1 C24 2.040(7) . ?
Fe1 C25 2.042(7) . ?
Fe1 C20 2.047(7) . ?
Fe1 C19 2.057(7) . ?
Fe1 C18 2.063(7) . ?
Fe1 C21 2.065(7) . ?
Fe1 C23 2.074(6) . ?
Fe1 C26 2.075(7) . ?
Fe1 C17 2.124(7) . ?
Fe1 C22 2.145(7) . ?
Si1 N1 1.729(6) . ?
Si1 C27 1.872(8) . ?
Si1 C29 1.877(8) . ?
Si1 C28 1.906(8) . ?
Si2 N2 1.728(6) . ?
Si2 C33 1.858(8) . ?
Si2 C34 1.877(7) . ?
Si2 C35 1.890(8) . ?
Si3 N3 1.748(7) . ?
Si3 C38 1.840(9) . ?
Si3 C39 1.904(9) . ?
Si3 C43 1.914(9) . ?
N1 C17 1.393(8) . ?
N2 C22 1.398(8) . ?
N3 C50 1.393(11) . ?
N3 C50A 1.52(3) . ?
N5 C1 1.412(8) . ?
N5 C8 1.420(8) . ?
N6 C2 1.408(8) . ?
N6 C3 1.429(8) . ?
N7 C9 1.397(8) . ?
N7 C10 1.408(9) . ?
N8 C14 1.414(8) . ?
N8 C13 1.427(9) . ?
C1 C2 1.325(9) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(9) . ?
C3 C8 1.414(9) . ?
C4 C5 1.393(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.349(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.398(9) . ?
C7 H7A 0.9500 . ?
C9 C13 1.332(9) 13_556 ?
C9 H9A 0.9500 . ?
C10 C11 1.401(9) . ?
C10 C14 1.407(9) 13_556 ?
C11 C12 1.382(10) . ?
C11 H11A 0.9500 . ?
C12 C16 1.385(11) 13_556 ?
C12 H12A 0.9500 . ?
C13 C9 1.333(9) 13_556 ?
C13 H13A 0.9500 . ?
C14 C15 1.375(10) . ?
C14 C10 1.407(9) 13_556 ?
C15 C16 1.426(10) . ?
C15 H15A 0.9500 . ?
C16 C12 1.385(11) 13_556 ?
C16 H16A 0.9500 . ?
C17 C21 1.422(10) . ?
C17 C18 1.443(9) . ?
C18 C19 1.429(9) . ?
C18 H18A 1.0000 . ?
C19 C20 1.412(10) . ?
C19 H19A 1.0000 . ?
C20 C21 1.425(9) . ?
C20 H20A 1.0000 . ?
C21 H21A 1.0000 . ?
C22 C26 1.447(9) . ?
C22 C23 1.455(9) . ?
C23 C24 1.389(9) . ?
C23 H23A 1.0000 . ?
C24 C25 1.404(10) . ?
C24 H24A 1.0000 . ?
C25 C26 1.433(9) . ?
C25 H25A 1.0000 . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.540(11) . ?
C29 C31 1.545(10) . ?
C29 C32 1.547(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.534(12) . ?
C35 C42 1.535(11) . ?
C35 C36 1.544(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.493(15) . ?
C43 C44 1.564(13) . ?
C43 C45 1.564(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Fe2 C55 2.036(10) . ?
Fe2 C52 2.037(10) . ?
Fe2 C60 2.044(10) . ?
Fe2 C56 2.048(10) . ?
Fe2 C41 2.081(11) . ?
Fe2 C54 2.085(9) . ?
Fe2 C51 2.092(10) . ?
Fe2 C57 2.104(10) . ?
Fe2 C50 2.115(10) . ?
Fe2 C53 2.126(9) . ?
C53 C57 1.4200 . ?
C53 C54 1.4200 . ?
C53 N4 1.425(11) . ?
C54 C55 1.4200 . ?
C54 H54 0.9500 . ?
C55 C56 1.4200 . ?
C55 H55 0.9500 . ?
C56 C57 1.4200 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C50 C41 1.4200 . ?
C50 C51 1.4200 . ?
C51 C60 1.4200 . ?
C51 H51 0.9500 . ?
C60 C52 1.4200 . ?
C60 H60 0.9500 . ?
C52 C41 1.4200 . ?
C52 H52 0.9500 . ?
C41 H41 0.9500 . ?
Si4 N4 1.712(14) . ?
Si4 C40 1.855(11) . ?
Si4 C47 1.880(11) . ?
Si4 C48 1.889(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C59 1.554(13) . ?
C48 C58 1.580(12) . ?
C48 C49 1.580(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Fe2A C60A 1.96(3) . ?
Fe2A C51A 2.01(3) . ?
Fe2A C55A 2.03(3) . ?
Fe2A C54A 2.04(3) . ?
Fe2A C56A 2.07(3) . ?
Fe2A C53A 2.08(3) . ?
Fe2A C52A 2.09(3) . ?
Fe2A C57A 2.09(3) . ?
Fe2A C50A 2.16(3) . ?
Fe2A C41A 2.21(3) . ?
C53A N4A 1.40(3) . ?
C53A C57A 1.4200 . ?
C53A C54A 1.4200 . ?
C54A C55A 1.4200 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.4200 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.4200 . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9500 . ?
C50A C51A 1.4200 . ?
C50A C41A 1.4200 . ?
C51A C60A 1.4200 . ?
C51A H51A 0.9500 . ?
C60A C52A 1.4200 . ?
C60A H60A 0.9500 . ?
C52A C41A 1.4200 . ?
C52A H52A 0.9500 . ?
C41A H41A 0.9500 . ?
Si4A N4A 1.77(4) . ?
Si4A C40A 1.864(16) . ?
Si4A C48A 1.865(16) . ?
Si4A C47A 1.869(16) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A C59A 1.560(15) . ?
C48A C58A 1.565(15) . ?
C48A C49A 1.569(15) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
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 -0.015 -0.034 0.000 15750.0 -119.8
