#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121243.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_4121243
loop_
_publ_author_name
'Ana M. Castilla'
'Naoki Ousaka'
'Rana A. Bilbeisi'
'Elisa Valeri'
'Tanya K. Ronson'
'Jonathan R. Nitschke'
_publ_section_title
;
 High-Fidelity Stereochemical Memory in a FeII4L4 Tetrahedral Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17999
_journal_page_last               18006
_journal_paper_doi               10.1021/ja410117q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C192 H240 Fe4 N24, 8(C F3 O3 S)'
_chemical_formula_sum            'C200 H240 F24 Fe4 N24 O24 S8'
_chemical_formula_weight         4300.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_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            2
_cell_length_a                   23.3227(3)
_cell_length_b                   23.3227(3)
_cell_length_c                   25.7815(4)
_cell_measurement_reflns_used    12861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      58.7684
_cell_measurement_theta_min      3.4257
_cell_volume                     12145.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36714
_diffrn_reflns_theta_full        58.84
_diffrn_reflns_theta_max         58.84
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  1.394
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       Block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     645
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1588P)²+9.1761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                10390
_reflns_number_total             11495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410117q_si_002.cif
_cod_data_source_block           amc5173
_cod_original_sg_symbol_Hall     ' P 3 2" '
_cod_database_code               4121243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.6667 0.3333 0.95181(5) 0.0359(3) Uani 1 3 d S . .
Fe2 Fe 0.35224(4) 0.15419(4) 1.30199(3) 0.0488(2) Uani 1 1 d . . .
N1 N 0.5865(2) 0.3132(2) 0.91173(15) 0.0429(10) Uani 1 1 d D . .
N3 N 0.4104(2) 0.1169(2) 1.29080(16) 0.0478(10) Uani 1 1 d . . .
N4 N 0.3312(3) 0.1006(3) 1.36588(19) 0.0645(14) Uani 1 1 d D . .
N6 N 0.9160(2) 0.1986(2) 1.25904(19) 0.0585(12) Uani 1 1 d D . .
N7 N 0.4214(2) 0.2301(2) 1.33978(17) 0.0484(11) Uani 1 1 d . . .
N8 N 0.3014(2) 0.1991(2) 1.32031(19) 0.0556(11) Uani 1 1 d D . .
C1 C 0.5742(3) 0.4081(3) 0.8821(2) 0.0597(14) Uani 1 1 d DU . .
H1 H 0.6150 0.4389 0.9020 0.072 Uiso 1 1 calc R . .
C2 C 0.5142(4) 0.3894(4) 0.9175(3) 0.0788(19) Uani 1 1 d DU . .
H2A H 0.4727 0.3622 0.8980 0.095 Uiso 1 1 calc R . .
H2B H 0.5150 0.3631 0.9473 0.095 Uiso 1 1 calc R . .
C3 C 0.5168(6) 0.4525(5) 0.9369(3) 0.105(3) Uani 1 1 d DU . .
H3A H 0.4787 0.4407 0.9601 0.126 Uiso 1 1 calc R . .
H3B H 0.5579 0.4791 0.9571 0.126 Uiso 1 1 calc R . .
C4 C 0.5148(6) 0.4936(6) 0.8916(4) 0.112(3) Uani 1 1 d DU . .
H4A H 0.4727 0.4680 0.8724 0.134 Uiso 1 1 calc R . .
H4B H 0.5173 0.5346 0.9048 0.134 Uiso 1 1 calc R . .
C5 C 0.5725(6) 0.5110(5) 0.8555(4) 0.113(3) Uani 1 1 d DU . .
H5A H 0.6147 0.5384 0.8742 0.136 Uiso 1 1 calc R . .
H5B H 0.5709 0.5371 0.8258 0.136 Uiso 1 1 calc R . .
C6 C 0.5694(4) 0.4462(4) 0.8352(3) 0.0766(19) Uani 1 1 d DU . .
H6A H 0.5273 0.4186 0.8165 0.092 Uiso 1 1 calc R . .
H6B H 0.6065 0.4574 0.8109 0.092 Uiso 1 1 calc R . .
C7 C 0.5814(3) 0.3483(3) 0.8643(2) 0.0491(12) Uani 1 1 d DU . .
H7 H 0.6245 0.3668 0.8454 0.059 Uiso 1 1 calc R . .
C8 C 0.5265(4) 0.2995(4) 0.8265(3) 0.0723(17) Uani 1 1 d U . .
H8A H 0.5298 0.2595 0.8225 0.108 Uiso 1 1 calc R . .
H8B H 0.5323 0.3208 0.7926 0.108 Uiso 1 1 calc R . .
H8C H 0.4829 0.2876 0.8405 0.108 Uiso 1 1 calc R . .
C9 C 0.5317(2) 0.2669(3) 0.93090(19) 0.0463(11) Uani 1 1 d DU . .
H9 H 0.4905 0.2549 0.9150 0.056 Uiso 1 1 calc R . .
N2 N 0.59911(11) 0.25906(12) 0.99432(9) 0.0343(8) Uani 1 1 d G . .
C10 C 0.53511(13) 0.23516(15) 0.97590(10) 0.0469(12) Uani 1 1 d GDU . .
C11 C 0.48171(10) 0.18486(17) 1.00237(12) 0.0592(15) Uani 1 1 d GU . .
H11 H 0.4380 0.1685 0.9898 0.071 Uiso 1 1 calc R . .
C12 C 0.49230(11) 0.15844(15) 1.04726(12) 0.0510(13) Uani 1 1 d GU . .
H12 H 0.4558 0.1241 1.0653 0.061 Uiso 1 1 calc R . .
C13 C 0.55630(13) 0.18234(14) 1.06568(9) 0.0378(10) Uani 1 1 d GU . .
C14 C 0.60970(10) 0.23264(13) 1.03921(10) 0.0386(10) Uani 1 1 d GU . .
H14 H 0.6534 0.2490 1.0518 0.046 Uiso 1 1 calc R . .
C15 C 0.5690(2) 0.1575(2) 1.11444(17) 0.0367(10) Uani 1 1 d U . .
C16 C 0.6287(2) 0.1580(2) 1.12150(19) 0.0389(10) Uani 1 1 d U . .
H16 H 0.6600 0.1725 1.0940 0.047 Uiso 1 1 calc R . .
C17 C 0.6431(2) 0.1379(2) 1.16762(19) 0.0385(10) Uani 1 1 d U . .
C18 C 0.5963(2) 0.1163(2) 1.20778(19) 0.0411(11) Uani 1 1 d U . .
H18 H 0.6055 0.1016 1.2394 0.049 Uiso 1 1 calc R . .
C19 C 0.5369(2) 0.1159(2) 1.20256(19) 0.0408(10) Uani 1 1 d U . .
C20 C 0.5237(2) 0.1357(2) 1.15519(19) 0.0390(10) Uani 1 1 d U . .
H20 H 0.4826 0.1342 1.1505 0.047 Uiso 1 1 calc R . .
C21 C 0.4500(2) 0.1253(2) 1.24998(19) 0.0408(11) Uani 1 1 d U . .
H21 H 0.4493 0.1508 1.2215 0.049 Uiso 1 1 calc R . .
C22 C 0.4913(3) 0.0994(2) 1.2469(2) 0.0442(11) Uani 1 1 d U . .
C23 C 0.4902(3) 0.0603(3) 1.2887(2) 0.0504(12) Uani 1 1 d U . .
H23 H 0.5174 0.0407 1.2876 0.060 Uiso 1 1 calc R . .
C24 C 0.4507(3) 0.0497(3) 1.3313(2) 0.0583(14) Uani 1 1 d U . .
H24 H 0.4504 0.0236 1.3596 0.070 Uiso 1 1 calc R . .
C25 C 0.4101(3) 0.0792(3) 1.3313(2) 0.0544(13) Uani 1 1 d DU . .
C26 C 0.3653(3) 0.0717(3) 1.3722(2) 0.0572(14) Uani 1 1 d DU . .
H26 H 0.3611 0.0467 1.4025 0.069 Uiso 1 1 calc R . .
C27 C 0.2797(4) 0.0912(4) 1.4062(3) 0.0771(19) Uani 1 1 d DU . .
H27 H 0.2450 0.0970 1.3880 0.092 Uiso 1 1 calc R . .
C28 C 0.3106(4) 0.1451(4) 1.4470(3) 0.0820(19) Uani 1 1 d DU . .
H28 H 0.3283 0.1886 1.4288 0.098 Uiso 1 1 calc R . .
C29 C 0.2588(6) 0.1398(5) 1.4852(3) 0.121(3) Uani 1 1 d DU . .
H29A H 0.2418 0.0982 1.5051 0.145 Uiso 1 1 calc R . .
H29B H 0.2213 0.1380 1.4658 0.145 Uiso 1 1 calc R . .
C30 C 0.2866(7) 0.1981(6) 1.5225(4) 0.153(4) Uani 1 1 d DU . .
H30A H 0.3030 0.2399 1.5030 0.184 Uiso 1 1 calc R . .
H30B H 0.2515 0.1935 1.5465 0.184 Uiso 1 1 calc R . .
C31 C 0.3426(8) 0.1995(5) 1.5530(4) 0.155(4) Uani 1 1 d DU . .
H31A H 0.3258 0.1582 1.5733 0.186 Uiso 1 1 calc R . .
H31B H 0.3610 0.2372 1.5775 0.186 Uiso 1 1 calc R . .
C32 C 0.3967(7) 0.2063(6) 1.5164(4) 0.140(4) Uani 1 1 d DU . .
H32A H 0.4328 0.2062 1.5364 0.168 Uiso 1 1 calc R . .
H32B H 0.4153 0.2488 1.4974 0.168 Uiso 1 1 calc R . .
C33 C 0.3670(5) 0.1472(4) 1.4769(3) 0.098(2) Uani 1 1 d DU . .
H33A H 0.4019 0.1523 1.4524 0.118 Uiso 1 1 calc R . .
H33B H 0.3511 0.1050 1.4959 0.118 Uiso 1 1 calc R . .
C34 C 0.2458(5) 0.0212(4) 1.4273(3) 0.092(3) Uani 1 1 d U . .
H34A H 0.2233 0.0194 1.4598 0.138 Uiso 1 1 calc R . .
H34B H 0.2789 0.0078 1.4337 0.138 Uiso 1 1 calc R . .
H34C H 0.2133 -0.0089 1.4020 0.138 Uiso 1 1 calc R . .
N5 N 0.80068(13) 0.17741(15) 1.23466(9) 0.0446(10) Uani 1 1 d G . .
C35 C 0.73609(12) 0.16286(16) 1.22526(9) 0.0391(10) Uani 1 1 d GU . .
H35 H 0.7093 0.1629 1.2530 0.047 Uiso 1 1 calc R . .
C36 C 0.71063(11) 0.14831(18) 1.17520(11) 0.0440(11) Uani 1 1 d GU . .
C37 C 0.74976(15) 0.14829(19) 1.13453(9) 0.0538(13) Uani 1 1 d GU . .
H37 H 0.7324 0.1383 1.1003 0.065 Uiso 1 1 calc R . .
C38 C 0.81435(15) 0.1628(2) 1.14393(10) 0.0596(14) Uani 1 1 d GU . .
H38 H 0.8411 0.1628 1.1161 0.071 Uiso 1 1 calc R . .
C39 C 0.83981(11) 0.17740(18) 1.19399(11) 0.0516(12) Uani 1 1 d GU . .
C40 C 0.9015(3) 0.1876(3) 1.2103(2) 0.0571(14) Uani 1 1 d DU . .
H40 H 0.9318 0.1864 1.1863 0.068 Uiso 1 1 calc R . .
C41 C 0.9813(3) 0.2073(3) 1.2770(3) 0.0665(16) Uani 1 1 d DU . .
H41 H 0.9742 0.1890 1.3130 0.080 Uiso 1 1 calc R . .
C42 C 1.0325(3) 0.2814(3) 1.2810(3) 0.0675(16) Uani 1 1 d DU . .
H42 H 1.0147 0.3008 1.3066 0.081 Uiso 1 1 calc R . .
C43 C 1.0977(3) 0.2902(4) 1.3043(3) 0.082(2) Uani 1 1 d DU . .
H43A H 1.0883 0.2656 1.3374 0.098 Uiso 1 1 calc R . .
H43B H 1.1177 0.2721 1.2801 0.098 Uiso 1 1 calc R . .
C44 C 1.1466(4) 0.3644(4) 1.3139(3) 0.092(2) Uani 1 1 d DU . .
H44A H 1.1282 0.3812 1.3406 0.111 Uiso 1 1 calc R . .
H44B H 1.1890 0.3701 1.3271 0.111 Uiso 1 1 calc R . .
C45 C 1.1589(4) 0.4038(5) 1.2647(4) 0.103(3) Uani 1 1 d DU . .
H45A H 1.1869 0.4514 1.2728 0.124 Uiso 1 1 calc R . .
H45B H 1.1839 0.3917 1.2402 0.124 Uiso 1 1 calc R . .
C46 C 1.0974(4) 0.3931(4) 1.2388(4) 0.101(3) Uani 1 1 d DU . .
H46A H 1.1088 0.4147 1.2043 0.121 Uiso 1 1 calc R . .
H46B H 1.0776 0.4145 1.2596 0.121 Uiso 1 1 calc R . .
C47 C 1.0475(3) 0.3217(4) 1.2321(3) 0.0769(18) Uani 1 1 d DU . .
H47A H 1.0638 0.3027 1.2055 0.092 Uiso 1 1 calc R . .
H47B H 1.0059 0.3180 1.2189 0.092 Uiso 1 1 calc R . .
C48 C 1.0042(4) 0.1678(4) 1.2446(4) 0.090(2) Uani 1 1 d U . .
H48A H 0.9663 0.1241 1.2368 0.135 Uiso 1 1 calc R . .
H48B H 1.0375 0.1627 1.2639 0.135 Uiso 1 1 calc R . .
H48C H 1.0236 0.1914 1.2120 0.135 Uiso 1 1 calc R . .
C49 C 0.2374(4) 0.2128(4) 1.2487(3) 0.0814(18) Uani 1 1 d DU . .
H49 H 0.2672 0.2033 1.2270 0.098 Uiso 1 1 calc R . .
C50 C 0.1699(5) 0.1786(6) 1.2220(4) 0.119(3) Uani 1 1 d DU . .
H50A H 0.1372 0.1832 1.2434 0.143 Uiso 1 1 calc R . .
H50B H 0.1543 0.1308 1.2177 0.143 Uiso 1 1 calc R . .
C51 C 0.1770(7) 0.2115(7) 1.1680(4) 0.144(4) Uani 1 1 d DU . .
H51A H 0.2025 0.1984 1.1450 0.172 Uiso 1 1 calc R . .
H51B H 0.1323 0.1933 1.1528 0.172 Uiso 1 1 calc R . .
C52 C 0.2096(6) 0.2849(7) 1.1679(5) 0.142(4) Uani 1 1 d DU . .
H52A H 0.2162 0.3010 1.1316 0.170 Uiso 1 1 calc R . .
H52B H 0.1804 0.2985 1.1853 0.170 Uiso 1 1 calc R . .
C53 C 0.2745(5) 0.3158(6) 1.1949(4) 0.123(3) Uani 1 1 d DU . .
H53A H 0.2926 0.3641 1.1976 0.148 Uiso 1 1 calc R . .
H53B H 0.3061 0.3083 1.1744 0.148 Uiso 1 1 calc R . .
C54 C 0.2672(4) 0.2863(4) 1.2491(3) 0.091(2) Uani 1 1 d DU . .
H54A H 0.3113 0.3065 1.2657 0.110 Uiso 1 1 calc R . .
H54B H 0.2391 0.2979 1.2704 0.110 Uiso 1 1 calc R . .
C55 C 0.2324(3) 0.1796(4) 1.3035(3) 0.0701(16) Uani 1 1 d DU . .
H55 H 0.2081 0.1306 1.2981 0.084 Uiso 1 1 calc R . .
C56 C 0.1943(3) 0.1944(4) 1.3428(3) 0.078(2) Uani 1 1 d U . .
H56A H 0.1768 0.1598 1.3694 0.116 Uiso 1 1 calc R . .
H56B H 0.1575 0.1958 1.3256 0.116 Uiso 1 1 calc R . .
H56C H 0.2236 0.2374 1.3590 0.116 Uiso 1 1 calc R . .
C57 C 0.3349(3) 0.2542(3) 1.3454(2) 0.0590(14) Uani 1 1 d DU . .
H57 H 0.3156 0.2800 1.3551 0.071 Uiso 1 1 calc R . .
C58 C 0.4037(3) 0.2750(3) 1.3582(2) 0.0561(13) Uani 1 1 d U . .
C59 C 0.4450(4) 0.3306(3) 1.3858(3) 0.0657(15) Uani 1 1 d U . .
H59 H 0.4297 0.3583 1.3998 0.079 Uiso 1 1 calc R . .
C60 C 0.5091(3) 0.3452(3) 1.3925(3) 0.0648(15) Uani 1 1 d U . .
H60 H 0.5395 0.3850 1.4097 0.078 Uiso 1 1 calc R . .
C61 C 0.5302(3) 0.3030(3) 1.3748(2) 0.0489(12) Uani 1 1 d U . .
C62 C 0.4861(3) 0.2465(3) 1.3485(2) 0.0514(12) Uani 1 1 d U . .
H62 H 0.5008 0.2178 1.3360 0.062 Uiso 1 1 calc R . .
C63 C 0.6008(3) 0.3186(3) 1.3797(2) 0.0524(13) Uani 1 1 d U . .
C64 C 0.6164(3) 0.2690(3) 1.3801(2) 0.0535(13) Uani 1 1 d U . .
H64 H 0.5815 0.2243 1.3806 0.064 Uiso 1 1 calc R . .
S1 S 0.39512(13) 0.44000(14) 0.34528(8) 0.1110(12) Uani 0.657(4) 1 d PGU A 1
O1 O 0.44922(12) 0.48426(14) 0.37849(9) 0.0818(19) Uiso 0.657(4) 1 d PGU A 1
O2 O 0.41393(15) 0.42028(16) 0.29805(8) 0.123(3) Uiso 0.657(4) 1 d PG A 1
O3 O 0.33782(12) 0.38830(13) 0.37157(8) 0.090(2) Uiso 0.657(4) 1 d PGU A 1
C100 C 0.36405(14) 0.49408(14) 0.32083(9) 0.092(3) Uiso 0.657(4) 1 d PGU A 1
F1 F 0.31264(14) 0.46173(15) 0.28862(9) 0.164(3) Uiso 0.657(4) 1 d PGU A 1
F2 F 0.34370(16) 0.51803(15) 0.35941(9) 0.218(7) Uiso 0.657(4) 1 d PG A 1
F3 F 0.41068(15) 0.54618(14) 0.29471(9) 0.128(3) Uiso 0.657(4) 1 d PG A 1
S1' S 0.38201(12) 0.45846(13) 0.37119(8) 0.0919(14) Uani 0.343(4) 1 d PGU A 2
O1' O 0.32078(13) 0.44258(14) 0.39694(9) 0.141(5) Uiso 0.343(4) 1 d PGU A 2
O2' O 0.42654(14) 0.52801(13) 0.36145(9) 0.133(5) Uiso 0.343(4) 1 d PGU A 2
O3' O 0.41297(12) 0.42142(13) 0.38840(8) 0.118(4) Uiso 0.343(4) 1 d PGU A 2
C101 C 0.35363(13) 0.42535(14) 0.30509(8) 0.073(3) Uiso 0.343(4) 1 d PGU A 2
F1' F 0.40406(14) 0.43529(16) 0.27438(8) 0.163(4) Uiso 0.343(4) 1 d PG A 2
F2' F 0.31099(15) 0.36011(14) 0.30560(8) 0.163(4) Uiso 0.343(4) 1 d PG A 2
F3' F 0.32293(14) 0.45391(15) 0.28189(9) 0.163(4) Uiso 0.343(4) 1 d PGU A 2
S2 S 0.70094(18) 0.30403(19) 1.23287(10) 0.0728(12) Uani 0.33 1 d PG A -1
O4 O 0.74624(19) 0.3497(2) 1.27096(10) 0.067(3) Uani 0.33 1 d PGU A -1
O5 O 0.73120(18) 0.2966(2) 1.18636(10) 0.065(4) Uani 0.33 1 d PGU A -1
O6 O 0.64656(19) 0.24361(18) 1.25343(9) 0.106(7) Uani 0.33 1 d PGU A -1
C102 C 0.65881(18) 0.34820(17) 1.20874(9) 0.090(3) Uani 0.33 1 d PGU A -1
F4 F 0.61380(17) 0.31344(16) 1.17228(9) 0.102(3) Uani 0.33 1 d PGU A -1
F5 F 0.6270(2) 0.36011(18) 1.24674(9) 0.092(3) Uani 0.33 1 d PGU A -1
F6 F 0.70153(18) 0.40676(17) 1.18770(10) 0.079(3) Uani 0.33 1 d PGU A -1
S3 S 0.37282(13) 0.24469(19) 0.98864(9) 0.0775(16) Uani 0.304(4) 1 d PGU B 1
O9 O 0.43462(14) 0.29287(17) 1.01215(8) 0.075(4) Uiso 0.304(4) 1 d PG B 1
O8 O 0.37694(13) 0.22920(16) 0.93498(9) 0.057(3) Uiso 0.304(4) 1 d PGU B 1
O7 O 0.32984(14) 0.1889(2) 1.02101(10) 0.078(4) Uiso 0.304(4) 1 d PGU B 1
C103 C 0.32718(15) 0.2905(2) 0.98421(9) 0.157(3) Uiso 0.50 1 d PG . .
F9 F 0.26723(14) 0.2537(3) 0.96298(9) 0.157(3) Uiso 0.50 1 d PG B .
F8 F 0.31800(18) 0.3098(3) 1.03090(9) 0.157(3) Uiso 0.50 1 d PG B .
F7 F 0.35945(16) 0.3452(2) 0.95519(8) 0.157(3) Uiso 0.50 1 d PG B .
S3' S 0.3298(4) 0.2162(5) 0.9812(3) 0.0689(18) Uani 0.196(4) 1 d PU B 2
O8' O 0.2519(16) 0.1437(18) 0.9712(12) 0.130(12) Uiso 0.196(4) 1 d PD B 2
O9' O 0.3605(12) 0.2104(12) 0.9494(9) 0.072(4) Uiso 0.196(4) 1 d PDU B 2
O7' O 0.3227(14) 0.2170(15) 1.0282(11) 0.099(6) Uiso 0.196(4) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Fe1 N1 95.14(16) . 2_655
N1 Fe1 N1 95.14(16) . 3_665
N1 Fe1 N1 95.14(16) 2_655 3_665
N1 Fe1 N2 80.66(13) . .
N1 Fe1 N2 92.12(14) 2_655 .
N1 Fe1 N2 171.92(14) 3_665 .
N1 Fe1 N2 171.92(14) . 2_655
N1 Fe1 N2 80.66(13) 2_655 2_655
N1 Fe1 N2 92.12(14) 3_665 2_655
N2 Fe1 N2 92.55(11) . 2_655
N1 Fe1 N2 92.11(14) . 3_665
N1 Fe1 N2 171.92(14) 2_655 3_665
N1 Fe1 N2 80.66(13) 3_665 3_665
N2 Fe1 N2 92.55(11) . 3_665
N2 Fe1 N2 92.55(11) 2_655 3_665
N7 Fe2 N5 93.89(15) . 3_665
N7 Fe2 N3 91.98(18) . .
N5 Fe2 N3 91.56(15) 3_665 .
N7 Fe2 N6 174.4(2) . 3_665
N5 Fe2 N6 81.15(16) 3_665 3_665
N3 Fe2 N6 90.8(2) . 3_665
N7 Fe2 N4 89.4(2) . .
N5 Fe2 N4 172.38(17) 3_665 .
N3 Fe2 N4 81.44(18) . .
N6 Fe2 N4 95.9(2) 3_665 .
N7 Fe2 N8 81.02(19) . .
N5 Fe2 N8 91.03(17) 3_665 .
N3 Fe2 N8 172.7(2) . .
N6 Fe2 N8 96.3(2) 3_665 .
N4 Fe2 N8 96.3(2) . .
C9 N1 C7 116.7(4) . .
C9 N1 Fe1 115.0(3) . .
C7 N1 Fe1 128.1(3) . .
C21 N3 C25 118.4(4) . .
C21 N3 Fe2 128.7(4) . .
C25 N3 Fe2 113.0(3) . .
C26 N4 C27 119.3(5) . .
C26 N4 Fe2 114.5(4) . .
C27 N4 Fe2 126.2(4) . .
C40 N6 C41 118.1(5) . .
C40 N6 Fe2 114.3(4) . 2_655
C41 N6 Fe2 127.5(4) . 2_655
C62 N7 C58 115.6(5) . .
C62 N7 Fe2 128.7(4) . .
C58 N7 Fe2 115.6(4) . .
C57 N8 C55 117.9(5) . .
C57 N8 Fe2 114.7(4) . .
C55 N8 Fe2 127.1(4) . .
C6 C1 C2 108.1(5) . .
C6 C1 C7 110.9(5) . .
C2 C1 C7 114.3(5) . .
C6 C1 H1 107.7 . .
C2 C1 H1 107.7 . .
C7 C1 H1 107.7 . .
C3 C2 C1 109.3(7) . .
C3 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
C3 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
C4 C3 C2 110.7(7) . .
C4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5 C4 C3 109.8(6) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 C5 C6 109.8(8) . .
C4 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
C4 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C1 C6 C5 108.2(6) . .
C1 C6 H6A 110.1 . .
C5 C6 H6A 110.1 . .
C1 C6 H6B 110.1 . .
C5 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
N1 C7 C1 108.7(4) . .
N1 C7 C8 111.7(5) . .
C1 C7 C8 115.0(5) . .
N1 C7 H7 107.0 . .
C1 C7 H7 107.0 . .
C8 C7 H7 107.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 117.8(4) . .
N1 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
C10 N2 C14 120.0 . .
C10 N2 Fe1 112.66(13) . .
C14 N2 Fe1 127.29(14) . .
N2 C10 C11 120.0 . .
N2 C10 C9 113.8(3) . .
C11 C10 C9 126.2(3) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 C15 121.4(2) . .
C14 C13 C15 118.6(2) . .
C13 C14 N2 120.0 . .
C13 C14 H14 120.0 . .
N2 C14 H14 120.0 . .
C20 C15 C16 118.4(4) . .
C20 C15 C13 121.4(4) . .
C16 C15 C13 120.2(4) . .
C17 C16 C15 121.3(4) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 118.7(4) . .
C16 C17 C36 118.5(4) . .
C18 C17 C36 122.3(4) . .
C19 C18 C17 121.8(5) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 117.9(4) . .
C18 C19 C22 120.9(5) . .
C20 C19 C22 121.1(5) . .
C19 C20 C15 121.9(5) . .
C19 C20 H20 119.0 . .
C15 C20 H20 119.0 . .
N3 C21 C22 124.2(5) . .
N3 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C21 C22 C23 117.0(5) . .
C21 C22 C19 120.2(5) . .
C23 C22 C19 122.8(5) . .
C24 C23 C22 121.5(5) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 117.6(5) . .
C23 C24 H24 121.2 . .
C25 C24 H24 121.2 . .
N3 C25 C24 121.4(5) . .
N3 C25 C26 114.4(5) . .
C24 C25 C26 124.2(5) . .
N4 C26 C25 116.6(5) . .
N4 C26 H26 121.7 . .
C25 C26 H26 121.7 . .
C34 C27 N4 110.5(6) . .
C34 C27 C28 114.8(6) . .
N4 C27 C28 109.9(6) . .
C34 C27 H27 107.1 . .
N4 C27 H27 107.1 . .
C28 C27 H27 107.1 . .
C33 C28 C29 108.7(7) . .
C33 C28 C27 115.3(6) . .
C29 C28 C27 110.7(7) . .
C33 C28 H28 107.3 . .
C29 C28 H28 107.3 . .
C27 C28 H28 107.3 . .
C28 C29 C30 111.8(9) . .
C28 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
C28 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 107.9 . .
C31 C30 C29 109.1(9) . .
C31 C30 H30A 109.9 . .
C29 C30 H30A 109.9 . .
C31 C30 H30B 109.9 . .
C29 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
C30 C31 C32 110.1(8) . .
C30 C31 H31A 109.6 . .
C32 C31 H31A 109.6 . .
C30 C31 H31B 109.6 . .
C32 C31 H31B 109.6 . .
H31A C31 H31B 108.2 . .
C31 C32 C33 109.5(10) . .
C31 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
C31 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
C28 C33 C32 110.8(7) . .
C28 C33 H33A 109.5 . .
C32 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C27 C34 H34A 109.5 . .
C27 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C27 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C35 N5 C39 120.0 . .
C35 N5 Fe2 126.68(15) . 2_655
C39 N5 Fe2 113.32(15) . 2_655
N5 C35 C36 120.0 . .
N5 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 C17 123.0(3) . .
C35 C36 C17 116.9(3) . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 N5 120.0 . .
C38 C39 C40 126.7(3) . .
N5 C39 C40 113.1(3) . .
N6 C40 C39 118.0(5) . .
N6 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
N6 C41 C48 112.7(6) . .
N6 C41 C42 109.7(5) . .
C48 C41 C42 113.9(6) . .
N6 C41 H41 106.7 . .
C48 C41 H41 106.7 . .
C42 C41 H41 106.7 . .
C47 C42 C41 116.9(6) . .
C47 C42 C43 109.6(5) . .
C41 C42 C43 109.6(5) . .
C47 C42 H42 106.7 . .
C41 C42 H42 106.7 . .
C43 C42 H42 106.7 . .
C44 C43 C42 109.6(6) . .
C44 C43 H43A 109.7 . .
C42 C43 H43A 109.7 . .
C44 C43 H43B 109.7 . .
C42 C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
C45 C44 C43 110.9(7) . .
C45 C44 H44A 109.5 . .
C43 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 108.0 . .
C46 C45 C44 113.7(7) . .
C46 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
C46 C45 H45B 108.8 . .
C44 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C45 C46 C47 112.8(7) . .
C45 C46 H46A 109.0 . .
C47 C46 H46A 109.0 . .
C45 C46 H46B 109.0 . .
C47 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
C46 C47 C42 114.1(7) . .
C46 C47 H47A 108.7 . .
C42 C47 H47A 108.7 . .
C46 C47 H47B 108.7 . .
C42 C47 H47B 108.7 . .
H47A C47 H47B 107.6 . .
C41 C48 H48A 109.5 . .
C41 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C41 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C54 C49 C50 111.6(7) . .
C54 C49 C55 115.6(6) . .
C50 C49 C55 110.0(7) . .
C54 C49 H49 106.3 . .
C50 C49 H49 106.3 . .
C55 C49 H49 106.3 . .
C49 C50 C51 108.6(9) . .
C49 C50 H50A 110.0 . .
C51 C50 H50A 110.0 . .
C49 C50 H50B 110.0 . .
C51 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
C52 C51 C50 115.9(9) . .
C52 C51 H51A 108.3 . .
C50 C51 H51A 108.3 . .
C52 C51 H51B 108.3 . .
C50 C51 H51B 108.3 . .
H51A C51 H51B 107.4 . .
C53 C52 C51 111.5(9) . .
C53 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
C53 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C52 C53 C54 110.6(9) . .
C52 C53 H53A 109.5 . .
C54 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 108.1 . .
C49 C54 C53 113.1(8) . .
C49 C54 H54A 109.0 . .
C53 C54 H54A 109.0 . .
C49 C54 H54B 109.0 . .
C53 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C56 C55 N8 114.0(6) . .
C56 C55 C49 113.3(6) . .
N8 C55 C49 107.7(5) . .
C56 C55 H55 107.2 . .
N8 C55 H55 107.2 . .
C49 C55 H55 107.2 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N8 C57 C58 117.5(5) . .
N8 C57 H57 121.3 . .
C58 C57 H57 121.3 . .
C59 C58 N7 124.1(6) . .
C59 C58 C57 124.7(6) . .
N7 C58 C57 111.2(5) . .
C58 C59 C60 117.8(6) . .
C58 C59 H59 121.1 . .
C60 C59 H59 121.1 . .
C59 C60 C61 121.0(6) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C62 C61 C60 119.0(5) . .
C62 C61 C63 118.4(5) . .
C60 C61 C63 122.5(5) . .
N7 C62 C61 122.4(5) . .
N7 C62 H62 118.8 . .
C61 C62 H62 118.8 . .
C64 C63 C64 117.8(6) . 3_665
C64 C63 C61 121.1(5) . .
C64 C63 C61 121.0(5) 3_665 .
C63 C64 C63 122.2(6) . 2_655
C63 C64 H64 118.9 . .
C63 C64 H64 118.9 2_655 .
O1 S1 O2 115.5 . .
O1 S1 O3 115.5 . .
O2 S1 O3 115.5 . .
O1 S1 C100 102.4 . .
O2 S1 C100 102.4 . .
O3 S1 C100 102.4 . .
F2 C100 F3 107.0 . .
F2 C100 F1 107.0 . .
F3 C100 F1 107.0 . .
F2 C100 S1 111.9 . .
F3 C100 S1 111.9 . .
F1 C100 S1 111.9 . .
O3' S1' O1' 115.5 . .
O3' S1' O2' 115.5 . .
O1' S1' O2' 115.5 . .
O3' S1' C101 102.4 . .
O1' S1' C101 102.4 . .
O2' S1' C101 102.4 . .
F3' C101 F1' 107.0 . .
F3' C101 F2' 107.0 . .
F1' C101 F2' 107.0 . .
F3' C101 S1' 111.9 . .
F1' C101 S1' 111.9 . .
F2' C101 S1' 111.9 . .
O5 S2 O6 115.5 . .
O5 S2 O4 115.5 . .
O6 S2 O4 115.5 . .
O5 S2 C102 102.4 . .
O6 S2 C102 102.4 . .
O4 S2 C102 102.4 . .
F5 C102 F6 107.0 . .
F5 C102 F4 107.0 . .
F6 C102 F4 107.0 . .
F5 C102 S2 111.9 . .
F6 C102 S2 111.9 . .
F4 C102 S2 111.9 . .
O9 S3 O8 115.5 . .
O9 S3 O7 115.5 . .
O8 S3 O7 115.5 . .
O9 S3 C103 102.4 . .
O8 S3 C103 102.4 . .
O7 S3 C103 102.4 . .
F8 C103 F7 51.95(17) 4_557 .
F8 C103 F8 87.2(3) 4_557 .
F7 C103 F8 107.0 . .
F8 C103 F9 67.69(7) 4_557 .
F7 C103 F9 107.0 . .
F8 C103 F9 107.0 . .
F8 C103 C103 52.4(3) 4_557 4_557
F7 C103 C103 88.48(11) . 4_557
F8 C103 C103 36.02(16) . 4_557
F9 C103 C103 83.75(9) . 4_557
F8 C103 S3' 147.3(4) 4_557 .
F7 C103 S3' 129.1(3) . .
F8 C103 S3' 117.2(3) . .
F9 C103 S3' 83.7(3) . .
C103 C103 S3' 142.4(3) 4_557 .
F8 C103 S3 159.2(3) 4_557 .
F7 C103 S3 111.9 . .
F8 C103 S3 111.9 . .
F9 C103 S3 111.9 . .
C103 C103 S3 147.67(17) 4_557 .
S3' C103 S3 28.8(3) . .
F8 F9 C103 43.7(3) 4_557 .
F8 F9 S3' 99.3(4) 4_557 .
C103 F9 S3' 56.9(3) . .
C103 F8 F7 80.9(4) 4_557 4_557
C103 F8 F9 68.6(3) 4_557 4_557
F7 F8 F9 127.3(6) 4_557 4_557
C103 F8 C103 91.6(3) 4_557 .
F7 F8 C103 123.9(2) 4_557 .
F9 F8 C103 99.6(3) 4_557 .
C103 F8 F8 55.2(2) 4_557 4_557
F7 F8 F8 104.0(3) 4_557 4_557
F9 F8 F8 92.8(2) 4_557 4_557
C103 F8 F8 37.6(2) . 4_557
F8 F7 C103 47.2(3) 4_557 .
O9' S3' O7' 144(2) . .
O9' S3' C103 118.6(15) . .
O7' S3' C103 82.6(16) . .
O9' S3' O8' 100.8(15) . .
O7' S3' O8' 94.4(14) . .
C103 S3' O8' 114.8(14) . .
O9' S3' F9 119.8(14) . .
O7' S3' F9 95.1(16) . .
C103 S3' F9 39.4(2) . .
O8' S3' F9 76.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.976(4) .
Fe1 N1 1.976(4) 2_655
Fe1 N1 1.976(4) 3_665
Fe1 N2 1.989(2) .
Fe1 N2 1.989(2) 2_655
Fe1 N2 1.989(2) 3_665
Fe2 N7 1.958(5) .
Fe2 N5 1.961(2) 3_665
Fe2 N3 1.965(4) .
Fe2 N6 1.970(5) 3_665
Fe2 N4 1.975(5) .
Fe2 N8 1.991(5) .
N1 C9 1.289(6) .
N1 C7 1.509(6) .
N3 C21 1.348(6) .
N3 C25 1.363(7) .
N4 C26 1.286(6) .
N4 C27 1.519(7) .
N6 C40 1.293(6) .
N6 C41 1.507(7) .
N6 Fe2 1.970(5) 2_655
N7 C62 1.377(7) .
N7 C58 1.387(8) .
N8 C57 1.294(6) .
N8 C55 1.501(8) .
C1 C6 1.539(7) .
C1 C2 1.539(9) .
C1 C7 1.555(8) .
C1 H1 1.0000 .
C2 C3 1.527(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.525(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.514(12) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.567(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.558(9) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.400(5) .
C9 H9 0.9500 .
N2 C10 1.3900 .
N2 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 C15 1.476(5) .
C14 H14 0.9500 .
C15 C20 1.394(7) .
C15 C16 1.397(7) .
C16 C17 1.380(7) .
C16 H16 0.9500 .
C17 C18 1.403(7) .
C17 C36 1.482(5) .
C18 C19 1.387(7) .
C18 H18 0.9500 .
C19 C20 1.393(7) .
C19 C22 1.476(7) .
C20 H20 0.9500 .
C21 C22 1.371(7) .
C21 H21 0.9500 .
C22 C23 1.403(7) .
C23 C24 1.373(8) .
C23 H23 0.9500 .
C24 C25 1.422(9) .
C24 H24 0.9500 .
C25 C26 1.432(7) .
C26 H26 0.9500 .
C27 C34 1.515(10) .
C27 C28 1.519(11) .
C27 H27 1.0000 .
C28 C33 1.503(11) .
C28 C29 1.513(10) .
C28 H28 1.0000 .
C29 C30 1.520(14) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.510(15) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.517(15) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.569(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N5 C35 1.3900 .
N5 C39 1.3900 .
N5 Fe2 1.961(2) 2_655
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.401(6) .
C40 H40 0.9500 .
C41 C48 1.524(11) .
C41 C42 1.537(10) .
C41 H41 1.0000 .
C42 C47 1.507(9) .
C42 C43 1.550(8) .
C42 H42 1.0000 .
C43 C44 1.544(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.507(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.487(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.489(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C54 1.494(11) .
C49 C50 1.527(11) .
C49 C55 1.586(11) .
C49 H49 1.0000 .
C50 C51 1.558(14) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.487(15) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.485(13) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.530(11) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.498(9) .
C55 H55 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.462(9) .
C57 H57 0.9500 .
C58 C59 1.365(9) .
C59 C60 1.368(10) .
C59 H59 0.9500 .
C60 C61 1.379(9) .
C60 H60 0.9500 .
C61 C62 1.378(8) .
C61 C63 1.506(8) .
C62 H62 0.9500 .
C63 C64 1.374(8) .
C63 C64 1.388(9) 3_665
C64 C63 1.387(8) 2_655
C64 H64 0.9500 .
S1 O1 1.4451 .
S1 O2 1.4451 .
S1 O3 1.4451 .
S1 C100 1.8513 .
C100 F2 1.3384 .
C100 F3 1.3385 .
C100 F1 1.3386 .
S1' O3' 1.4450 .
S1' O1' 1.4450 .
S1' O2' 1.4451 .
S1' C101 1.8514 .
C101 F3' 1.3383 .
C101 F1' 1.3384 .
C101 F2' 1.3385 .
S2 O5 1.4450 .
S2 O6 1.4450 .
S2 O4 1.4451 .
S2 C102 1.8512 .
C102 F5 1.3385 .
C102 F6 1.3385 .
C102 F4 1.3385 .
S3 O9 1.4450 .
S3 O8 1.4451 .
S3 O7 1.4451 .
S3 C103 1.8513 .
C103 F8 0.994(6) 4_557
C103 F7 1.3384 .
C103 F8 1.3384 .
C103 F9 1.3385 .
C103 C103 1.689(7) 4_557
C103 S3' 1.767(11) .
F9 F8 1.330(2) 4_557
F9 S3' 2.097(9) .
F8 C103 0.994(7) 4_557
F8 F7 1.067(3) 4_557
F8 F9 1.330(3) 4_557
F8 F8 1.628(4) 4_557
F7 F8 1.067(4) 4_557
S3' O9' 1.14(2) .
S3' O7' 1.22(3) .
S3' O8' 1.78(3) .
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_4
N1 Fe1 N1 C9 93.7(4) 2_655 .
N1 Fe1 N1 C9 -170.7(4) 3_665 .
N2 Fe1 N1 C9 2.4(4) . .
N2 Fe1 N1 C9 35.4(12) 2_655 .
N2 Fe1 N1 C9 -89.9(4) 3_665 .
N1 Fe1 N1 C7 -91.2(3) 2_655 .
N1 Fe1 N1 C7 4.5(4) 3_665 .
N2 Fe1 N1 C7 177.5(4) . .
N2 Fe1 N1 C7 -149.5(9) 2_655 .
N2 Fe1 N1 C7 85.3(4) 3_665 .
N7 Fe2 N3 C21 -93.0(5) . .
N5 Fe2 N3 C21 0.9(4) 3_665 .
N6 Fe2 N3 C21 82.1(5) 3_665 .
N4 Fe2 N3 C21 177.9(5) . .
N8 Fe2 N3 C21 -109.8(15) . .
N7 Fe2 N3 C25 85.3(4) . .
N5 Fe2 N3 C25 179.3(4) 3_665 .
N6 Fe2 N3 C25 -99.5(4) 3_665 .
N4 Fe2 N3 C25 -3.7(4) . .
N8 Fe2 N3 C25 68.6(16) . .
N7 Fe2 N4 C26 -88.1(5) . .
N5 Fe2 N4 C26 27.4(17) 3_665 .
N3 Fe2 N4 C26 4.0(5) . .
N6 Fe2 N4 C26 94.0(5) 3_665 .
N8 Fe2 N4 C26 -169.0(5) . .
N7 Fe2 N4 C27 92.2(6) . .
N5 Fe2 N4 C27 -152.3(12) 3_665 .
N3 Fe2 N4 C27 -175.7(6) . .
N6 Fe2 N4 C27 -85.7(6) 3_665 .
N8 Fe2 N4 C27 11.3(6) . .
N5 Fe2 N7 C62 -87.7(4) 3_665 .
N3 Fe2 N7 C62 4.0(4) . .
N6 Fe2 N7 C62 -116.1(19) 3_665 .
N4 Fe2 N7 C62 85.4(4) . .
N8 Fe2 N7 C62 -178.2(5) . .
N5 Fe2 N7 C58 89.1(4) 3_665 .
N3 Fe2 N7 C58 -179.2(4) . .
N6 Fe2 N7 C58 61(2) 3_665 .
N4 Fe2 N7 C58 -97.8(4) . .
N8 Fe2 N7 C58 -1.3(4) . .
N7 Fe2 N8 C57 1.7(4) . .
N5 Fe2 N8 C57 -92.1(4) 3_665 .
N3 Fe2 N8 C57 18.7(17) . .
N6 Fe2 N8 C57 -173.3(4) 3_665 .
N4 Fe2 N8 C57 90.1(5) . .
N7 Fe2 N8 C55 174.9(5) . .
N5 Fe2 N8 C55 81.1(5) 3_665 .
N3 Fe2 N8 C55 -168.2(13) . .
N6 Fe2 N8 C55 -0.1(5) 3_665 .
N4 Fe2 N8 C55 -96.8(5) . .
C6 C1 C2 C3 -61.9(8) . .
C7 C1 C2 C3 174.0(6) . .
C1 C2 C3 C4 60.1(10) . .
C2 C3 C4 C5 -58.5(13) . .
C3 C4 C5 C6 58.5(12) . .
C2 C1 C6 C5 61.9(8) . .
C7 C1 C6 C5 -172.0(6) . .
C4 C5 C6 C1 -61.0(10) . .
C9 N1 C7 C1 89.1(6) . .
Fe1 N1 C7 C1 -86.0(5) . .
C9 N1 C7 C8 -38.9(7) . .
Fe1 N1 C7 C8 146.1(4) . .
C6 C1 C7 N1 179.4(5) . .
C2 C1 C7 N1 -58.0(6) . .
C6 C1 C7 C8 -54.5(7) . .
C2 C1 C7 C8 68.1(7) . .
C7 N1 C9 C10 -178.0(4) . .
Fe1 N1 C9 C10 -2.2(6) . .
N1 Fe1 N2 C10 -2.06(19) . .
N1 Fe1 N2 C10 -96.93(19) 2_655 .
N1 Fe1 N2 C10 57.1(11) 3_665 .
N2 Fe1 N2 C10 -177.66(16) 2_655 .
N2 Fe1 N2 C10 89.7(2) 3_665 .
N1 Fe1 N2 C14 -179.4(2) . .
N1 Fe1 N2 C14 85.8(2) 2_655 .
N1 Fe1 N2 C14 -120.2(10) 3_665 .
N2 Fe1 N2 C14 5.0(2) 2_655 .
N2 Fe1 N2 C14 -87.64(14) 3_665 .
C14 N2 C10 C11 0.0 . .
Fe1 N2 C10 C11 -177.5(2) . .
C14 N2 C10 C9 179.1(4) . .
Fe1 N2 C10 C9 1.5(3) . .
N1 C9 C10 N2 0.4(6) . .
N1 C9 C10 C11 179.4(3) . .
N2 C10 C11 C12 0.0 . .
C9 C10 C11 C12 -178.9(4) . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 C15 177.3(3) . .
C12 C13 C14 N2 0.0 . .
C15 C13 C14 N2 -177.3(3) . .
C10 N2 C14 C13 0.0 . .
Fe1 N2 C14 C13 177.1(2) . .
C12 C13 C15 C20 -30.8(5) . .
C14 C13 C15 C20 146.5(4) . .
C12 C13 C15 C16 151.9(3) . .
C14 C13 C15 C16 -30.8(5) . .
C20 C15 C16 C17 -0.4(7) . .
C13 C15 C16 C17 176.9(4) . .
C15 C16 C17 C18 0.4(7) . .
C15 C16 C17 C36 -171.7(4) . .
C16 C17 C18 C19 -1.2(7) . .
C36 C17 C18 C19 170.5(4) . .
C17 C18 C19 C20 2.1(7) . .
C17 C18 C19 C22 -173.8(4) . .
C18 C19 C20 C15 -2.1(7) . .
C22 C19 C20 C15 173.8(4) . .
C16 C15 C20 C19 1.3(7) . .
C13 C15 C20 C19 -176.0(4) . .
C25 N3 C21 C22 -1.4(8) . .
Fe2 N3 C21 C22 176.9(4) . .
N3 C21 C22 C23 1.7(8) . .
N3 C21 C22 C19 -174.9(5) . .
C18 C19 C22 C21 151.5(5) . .
C20 C19 C22 C21 -24.3(7) . .
C18 C19 C22 C23 -24.9(7) . .
C20 C19 C22 C23 159.3(5) . .
C21 C22 C23 C24 -1.3(8) . .
C19 C22 C23 C24 175.2(5) . .
C22 C23 C24 C25 0.7(9) . .
C21 N3 C25 C24 0.6(8) . .
Fe2 N3 C25 C24 -177.9(5) . .
C21 N3 C25 C26 -178.5(5) . .
Fe2 N3 C25 C26 3.0(6) . .
C23 C24 C25 N3 -0.3(9) . .
C23 C24 C25 C26 178.7(6) . .
C27 N4 C26 C25 176.2(6) . .
Fe2 N4 C26 C25 -3.5(8) . .
N3 C25 C26 N4 0.4(8) . .
C24 C25 C26 N4 -178.7(6) . .
C26 N4 C27 C34 -36.5(10) . .
Fe2 N4 C27 C34 143.2(6) . .
C26 N4 C27 C28 91.2(8) . .
Fe2 N4 C27 C28 -89.1(7) . .
C34 C27 C28 C33 64.6(9) . .
N4 C27 C28 C33 -60.7(8) . .
C34 C27 C28 C29 -59.2(9) . .
N4 C27 C28 C29 175.5(6) . .
C33 C28 C29 C30 59.4(10) . .
C27 C28 C29 C30 -173.0(8) . .
C28 C29 C30 C31 -60.5(11) . .
C29 C30 C31 C32 59.4(12) . .
C30 C31 C32 C33 -58.1(12) . .
C29 C28 C33 C32 -57.2(10) . .
C27 C28 C33 C32 177.9(7) . .
C31 C32 C33 C28 57.7(11) . .
C39 N5 C35 C36 0.0 . .
Fe2 N5 C35 C36 -179.1(2) 2_655 .
N5 C35 C36 C37 0.0 . .
N5 C35 C36 C17 -175.9(3) . .
C16 C17 C36 C37 -29.9(5) . .
C18 C17 C36 C37 158.3(4) . .
C16 C17 C36 C35 145.8(4) . .
C18 C17 C36 C35 -26.0(5) . .
C35 C36 C37 C38 0.0 . .
C17 C36 C37 C38 175.6(4) . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 N5 0.0 . .
C37 C38 C39 C40 174.3(4) . .
C35 N5 C39 C38 0.0 . .
Fe2 N5 C39 C38 179.2(2) 2_655 .
C35 N5 C39 C40 -175.1(4) . .
Fe2 N5 C39 C40 4.2(4) 2_655 .
C41 N6 C40 C39 178.0(5) . .
Fe2 N6 C40 C39 0.5(7) 2_655 .
C38 C39 C40 N6 -177.8(4) . .
N5 C39 C40 N6 -3.1(6) . .
C40 N6 C41 C48 -30.6(8) . .
Fe2 N6 C41 C48 146.5(5) 2_655 .
C40 N6 C41 C42 97.5(7) . .
Fe2 N6 C41 C42 -85.4(6) 2_655 .
N6 C41 C42 C47 -59.7(8) . .
C48 C41 C42 C47 67.8(7) . .
N6 C41 C42 C43 174.8(6) . .
C48 C41 C42 C43 -57.7(8) . .
C47 C42 C43 C44 56.5(9) . .
C41 C42 C43 C44 -173.9(6) . .
C42 C43 C44 C45 -56.2(9) . .
C43 C44 C45 C46 53.2(11) . .
C44 C45 C46 C47 -49.9(12) . .
C45 C46 C47 C42 51.2(11) . .
C41 C42 C47 C46 179.8(6) . .
C43 C42 C47 C46 -54.7(9) . .
C54 C49 C50 C51 51.3(10) . .
C55 C49 C50 C51 -178.9(8) . .
C49 C50 C51 C52 -50.8(13) . .
C50 C51 C52 C53 52.6(14) . .
C51 C52 C53 C54 -52.8(13) . .
C50 C49 C54 C53 -56.8(10) . .
C55 C49 C54 C53 176.4(7) . .
C52 C53 C54 C49 56.6(11) . .
C57 N8 C55 C56 -39.5(8) . .
Fe2 N8 C55 C56 147.6(5) . .
C57 N8 C55 C49 87.1(7) . .
Fe2 N8 C55 C49 -85.8(6) . .
C54 C49 C55 C56 57.0(8) . .
C50 C49 C55 C56 -70.6(9) . .
C54 C49 C55 N8 -70.0(7) . .
C50 C49 C55 N8 162.4(6) . .
C55 N8 C57 C58 -175.6(5) . .
Fe2 N8 C57 C58 -1.8(7) . .
C62 N7 C58 C59 -3.3(8) . .
Fe2 N7 C58 C59 179.4(5) . .
C62 N7 C58 C57 178.1(5) . .
Fe2 N7 C58 C57 0.8(6) . .
N8 C57 C58 C59 -178.0(6) . .
N8 C57 C58 N7 0.6(8) . .
N7 C58 C59 C60 4.6(10) . .
C57 C58 C59 C60 -177.0(6) . .
C58 C59 C60 C61 -3.8(10) . .
C59 C60 C61 C62 1.9(9) . .
C59 C60 C61 C63 177.6(6) . .
C58 N7 C62 C61 1.2(7) . .
Fe2 N7 C62 C61 178.1(4) . .
C60 C61 C62 N7 -0.6(8) . .
C63 C61 C62 N7 -176.5(5) . .
C62 C61 C63 C64 -28.5(8) . .
C60 C61 C63 C64 155.8(6) . .
C62 C61 C63 C64 146.6(5) . 3_665
C60 C61 C63 C64 -29.1(8) . 3_665
C64 C63 C64 C63 -1.4(11) 3_665 2_655
C61 C63 C64 C63 173.9(3) . 2_655
O1 S1 C100 F2 -60.0 . .
O2 S1 C100 F2 180.0 . .
O3 S1 C100 F2 60.0 . .
O1 S1 C100 F3 60.0 . .
O2 S1 C100 F3 -60.0 . .
O3 S1 C100 F3 -180.0 . .
O1 S1 C100 F1 180.0 . .
O2 S1 C100 F1 60.0 . .
O3 S1 C100 F1 -60.0 . .
O3' S1' C101 F3' 180.0 . .
O1' S1' C101 F3' 60.0 . .
O2' S1' C101 F3' -60.0 . .
O3' S1' C101 F1' -60.0 . .
O1' S1' C101 F1' 180.0 . .
O2' S1' C101 F1' 60.0 . .
O3' S1' C101 F2' 60.0 . .
O1' S1' C101 F2' -60.0 . .
O2' S1' C101 F2' 180.0 . .
O5 S2 C102 F5 180.0 . .
O6 S2 C102 F5 60.0 . .
O4 S2 C102 F5 -60.0 . .
O5 S2 C102 F6 -60.0 . .
O6 S2 C102 F6 -180.0 . .
O4 S2 C102 F6 60.0 . .
O5 S2 C102 F4 60.0 . .
O6 S2 C102 F4 -60.0 . .
O4 S2 C102 F4 180.0 . .
O9 S3 C103 F8 95.5(2) . 4_557
O8 S3 C103 F8 -24.5(2) . 4_557
O7 S3 C103 F8 -144.5(2) . 4_557
O9 S3 C103 F7 60.0 . .
O8 S3 C103 F7 -60.0 . .
O7 S3 C103 F7 180.0 . .
O9 S3 C103 F8 -60.0 . .
O8 S3 C103 F8 180.0 . .
O7 S3 C103 F8 60.0 . .
O9 S3 C103 F9 180.0 . .
O8 S3 C103 F9 60.0 . .
O7 S3 C103 F9 -60.0 . .
O9 S3 C103 C103 -65.5 . 4_557
O8 S3 C103 C103 174.5 . 4_557
O7 S3 C103 C103 54.5 . 4_557
O9 S3 C103 S3' -167.0(6) . .
O8 S3 C103 S3' 73.0(6) . .
O7 S3 C103 S3' -47.0(6) . .
F7 C103 F9 F8 -34.7(3) . 4_557
F8 C103 F9 F8 79.6(3) . 4_557
C103 C103 F9 F8 51.8(3) 4_557 4_557
S3' C103 F9 F8 -163.8(5) . 4_557
S3 C103 F9 F8 -157.6(3) . 4_557
F8 C103 F9 S3' 163.8(5) 4_557 .
F7 C103 F9 S3' 129.1(3) . .
F8 C103 F9 S3' -116.6(3) . .
C103 C103 F9 S3' -144.4(3) 4_557 .
S3 C103 F9 S3' 6.2(3) . .
F8 C103 F8 C103 13.48(8) 4_557 4_557
F7 C103 F8 C103 62.2 . 4_557
F9 C103 F8 C103 -52.2 . 4_557
S3' C103 F8 C103 -143.8(3) . 4_557
S3 C103 F8 C103 -175.0 . 4_557
F8 C103 F8 F7 -66.6(3) 4_557 4_557
F7 C103 F8 F7 -17.9(4) . 4_557
F9 C103 F8 F7 -132.3(4) . 4_557
C103 C103 F8 F7 -80.1(4) 4_557 4_557
S3' C103 F8 F7 136.1(5) . 4_557
S3 C103 F8 F7 104.9(4) . 4_557
F8 C103 F8 F9 82.0(4) 4_557 4_557
F7 C103 F8 F9 130.7(3) . 4_557
F9 C103 F8 F9 16.4(3) . 4_557
C103 C103 F8 F9 68.5(3) 4_557 4_557
S3' C103 F8 F9 -75.2(4) . 4_557
S3 C103 F8 F9 -106.5(3) . 4_557
F7 C103 F8 F8 48.69(6) . 4_557
F9 C103 F8 F8 -65.65(6) . 4_557
C103 C103 F8 F8 -13.48(9) 4_557 4_557
S3' C103 F8 F8 -157.3(3) . 4_557
S3 C103 F8 F8 171.52(7) . 4_557
F8 C103 F7 F8 -72.3(3) . 4_557
F9 C103 F7 F8 42.0(3) . 4_557
C103 C103 F7 F8 -41.0(3) 4_557 4_557
S3' C103 F7 F8 137.8(5) . 4_557
S3 C103 F7 F8 164.8(3) . 4_557
F8 C103 S3' O9' 74.6(16) 4_557 .
F7 C103 S3' O9' -3.6(15) . .
F8 C103 S3' O9' -151.0(14) . .
F9 C103 S3' O9' 103.2(14) . .
C103 C103 S3' O9' 174.4(14) 4_557 .
S3 C103 S3' O9' -64.7(14) . .
F8 C103 S3' O7' -135.9(15) 4_557 .
F7 C103 S3' O7' 145.8(14) . .
F8 C103 S3' O7' -1.5(14) . .
F9 C103 S3' O7' -107.4(14) . .
C103 C103 S3' O7' -36.2(15) 4_557 .
S3 C103 S3' O7' 84.7(15) . .
F8 C103 S3' O8' -44.5(15) 4_557 .
F7 C103 S3' O8' -122.7(12) . .
F8 C103 S3' O8' 89.9(12) . .
F9 C103 S3' O8' -15.9(12) . .
C103 C103 S3' O8' 55.3(13) 4_557 .
S3 C103 S3' O8' 176.1(14) . .
F8 C103 S3' F9 -28.5(7) 4_557 .
F7 C103 S3' F9 -106.8(2) . .
F8 C103 S3' F9 105.87(14) . .
C103 C103 S3' F9 71.2(5) 4_557 .
S3 C103 S3' F9 -167.9(5) . .
F8 F9 S3' O9' -88.6(16) 4_557 .
C103 F9 S3' O9' -99.9(16) . .
F8 F9 S3' O7' 83.1(15) 4_557 .
C103 F9 S3' O7' 71.8(15) . .
F8 F9 S3' C103 11.3(3) 4_557 .
F8 F9 S3' O8' 176.4(11) 4_557 .
C103 F9 S3' O8' 165.1(11) . .
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
_platon_squeeze_void_content
1 0.000 0.000 -0.002 1775 503 ' '
2 -0.015 0.476 0.500 1353 362 ' '
