#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064983.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_4064983
loop_
_publ_author_name
'Li, Ling'
'Song, Li-Cheng'
'Wang, Miao-Miao'
'Li, Qian-Li'
'Song, Hai-Bin'
_publ_section_title
;
 Synthetic and Structural Characterization of Linear and Macrocyclic
 Ni/Fe/E (E = S, Se) Cluster Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4899
_journal_paper_doi               10.1021/om2004767
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C98.50 H84.50 Cl10.50 Fe8 Ni2 O24 P4 S8 Se4'
_chemical_formula_sum            'C98.5 H84.5 Cl10.5 Fe8 Ni2 O24 P4 S8 Se4'
_chemical_formula_weight         3284.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.597(4)
_cell_length_b                   18.747(3)
_cell_length_c                   27.054(4)
_cell_measurement_reflns_used    38129
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.30
_cell_volume                     13087(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            104334
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.7373
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6536
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         31127
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+28.3793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                27518
_reflns_number_total             31127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2004767_si_001.cif
_cod_data_source_block           9a
_cod_original_formula_sum        'C98.50 H84.50 Cl10.50 Fe8 Ni2 O24 P4 S8 Se4'
_cod_database_code               4064983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.221533(15) 0.62851(2) 0.401295(16) 0.01928(8) Uani 1 1 d . . .
Se2 Se 0.319482(15) 0.36616(2) 0.379642(16) 0.01939(8) Uani 1 1 d . . .
Se3 Se 0.134420(14) 0.62351(2) 0.141280(16) 0.01870(8) Uani 1 1 d . . .
Se4 Se 0.295935(14) 0.52428(2) 0.166486(17) 0.01990(8) Uani 1 1 d . . .
Ni1 Ni 0.070779(17) 0.78507(3) 0.25534(2) 0.01588(10) Uani 1 1 d . . .
Ni2 Ni 0.393520(17) 0.27665(3) 0.26531(2) 0.01533(10) Uani 1 1 d . . .
Fe1 Fe 0.24232(2) 0.73282(3) 0.45489(2) 0.02114(12) Uani 1 1 d . . .
Fe2 Fe 0.25988(2) 0.71690(3) 0.36725(2) 0.01853(12) Uani 1 1 d . . .
Fe3 Fe 0.30942(2) 0.24368(3) 0.39448(2) 0.02122(12) Uani 1 1 d . . .
Fe4 Fe 0.24647(2) 0.31436(3) 0.30592(2) 0.01767(11) Uani 1 1 d . . .
Fe5 Fe 0.05563(2) 0.66822(3) 0.07300(2) 0.01943(12) Uani 1 1 d . . .
Fe6 Fe 0.06207(2) 0.56768(3) 0.14549(2) 0.01921(12) Uani 1 1 d . . .
Fe7 Fe 0.35870(2) 0.51473(3) 0.13148(2) 0.02014(12) Uani 1 1 d . . .
Fe8 Fe 0.38077(2) 0.54617(3) 0.23528(2) 0.01838(12) Uani 1 1 d . . .
Cl1 Cl 0.02920(4) 0.56083(7) 0.35394(5) 0.0364(3) Uani 1 1 d . . .
Cl2 Cl 0.11455(5) 0.61362(7) 0.45077(5) 0.0396(3) Uani 1 1 d . . .
Cl3 Cl 0.12786(5) 0.48679(7) 0.39627(6) 0.0416(3) Uani 1 1 d . . .
Cl4 Cl 0.26091(5) 0.29214(8) 0.07675(6) 0.0460(3) Uani 1 1 d . . .
Cl5 Cl 0.18202(6) 0.40120(8) 0.04046(6) 0.0506(3) Uani 1 1 d . . .
Cl6 Cl 0.17600(5) 0.28264(10) 0.10630(7) 0.0635(5) Uani 1 1 d . . .
Cl7 Cl 0.50118(6) 0.32725(11) 0.10766(7) 0.0677(5) Uani 1 1 d . . .
Cl8 Cl 0.60972(7) 0.29147(16) 0.16046(8) 0.0951(8) Uani 1 1 d . . .
Cl9 Cl 0.53328(9) 0.18158(13) 0.12991(9) 0.0935(7) Uani 1 1 d . . .
S1 S 0.16584(4) 0.76757(5) 0.38299(4) 0.0224(2) Uani 1 1 d . . .
S2 S 0.15370(4) 0.77548(5) 0.26884(4) 0.01996(19) Uani 1 1 d . . .
S3 S 0.34753(4) 0.23359(5) 0.33515(4) 0.0206(2) Uani 1 1 d . . .
S4 S 0.30783(3) 0.29805(5) 0.22728(4) 0.01763(18) Uani 1 1 d . . .
S5 S 0.05315(4) 0.72895(5) 0.14617(4) 0.01933(19) Uani 1 1 d . . .
S6 S 0.06350(4) 0.66529(5) 0.24839(4) 0.01977(19) Uani 1 1 d . . .
S7 S 0.37209(4) 0.40583(5) 0.17514(4) 0.0214(2) Uani 1 1 d . . .
S8 S 0.40465(4) 0.39008(5) 0.29398(4) 0.01892(19) Uani 1 1 d . . .
P1 P 0.07729(4) 0.90059(5) 0.26817(4) 0.01726(19) Uani 1 1 d . . .
P2 P -0.01113(4) 0.79702(5) 0.23596(4) 0.01633(19) Uani 1 1 d . . .
P3 P 0.38508(4) 0.16558(5) 0.23611(4) 0.01711(19) Uani 1 1 d . . .
P4 P 0.47667(4) 0.25718(5) 0.30689(4) 0.01727(19) Uani 1 1 d . . .
O1 O 0.29330(13) 0.87305(17) 0.47128(15) 0.0409(9) Uani 1 1 d . . .
O2 O 0.33805(14) 0.67106(19) 0.53733(14) 0.0448(9) Uani 1 1 d . . .
O3 O 0.19327(16) 0.7389(2) 0.53096(16) 0.0473(9) Uani 1 1 d . . .
O4 O 0.28932(14) 0.86085(19) 0.34858(17) 0.0460(9) Uani 1 1 d . . .
O5 O 0.36588(11) 0.66173(19) 0.43205(14) 0.0384(8) Uani 1 1 d . . .
O6 O 0.25042(14) 0.6433(2) 0.26726(15) 0.0512(10) Uani 1 1 d . . .
O7 O 0.25609(17) 0.10744(19) 0.35128(18) 0.0531(11) Uani 1 1 d . . .
O8 O 0.25263(13) 0.27124(18) 0.46083(14) 0.0352(8) Uani 1 1 d . . .
O9 O 0.40251(17) 0.1943(3) 0.48930(16) 0.0640(13) Uani 1 1 d . . .
O10 O 0.18176(13) 0.1960(2) 0.24142(17) 0.0469(10) Uani 1 1 d . . .
O11 O 0.17339(12) 0.35508(17) 0.35234(14) 0.0323(7) Uani 1 1 d . . .
O12 O 0.21088(15) 0.4271(2) 0.22179(16) 0.0500(10) Uani 1 1 d . . .
O13 O -0.05816(11) 0.6721(2) 0.01806(14) 0.0385(8) Uani 1 1 d . . .
O14 O 0.05865(13) 0.5784(2) -0.01451(14) 0.0431(9) Uani 1 1 d . . .
O15 O 0.08723(15) 0.8011(2) 0.03680(15) 0.0442(9) Uani 1 1 d . . .
O16 O -0.04964(12) 0.56049(19) 0.11522(18) 0.0487(10) Uani 1 1 d . . .
O17 O 0.06063(13) 0.44973(18) 0.07178(15) 0.0410(9) Uani 1 1 d . . .
O18 O 0.11179(13) 0.48456(17) 0.24748(14) 0.0369(8) Uani 1 1 d . . .
O19 O 0.34320(13) 0.66316(17) 0.09265(14) 0.0362(8) Uani 1 1 d . . .
O20 O 0.46674(11) 0.51151(17) 0.14664(14) 0.0324(7) Uani 1 1 d . . .
O21 O 0.30974(14) 0.4459(2) 0.02277(14) 0.0422(9) Uani 1 1 d . . .
O22 O 0.37759(14) 0.70285(17) 0.21917(15) 0.0409(8) Uani 1 1 d . . .
O23 O 0.49410(11) 0.54043(18) 0.28915(14) 0.0340(7) Uani 1 1 d . . .
O24 O 0.35870(13) 0.55297(18) 0.33219(14) 0.0370(8) Uani 1 1 d . . .
C1 C 0.27142(17) 0.8194(2) 0.46331(18) 0.0295(10) Uani 1 1 d . . .
C2 C 0.30117(18) 0.6956(2) 0.50470(18) 0.0289(9) Uani 1 1 d . . .
C3 C 0.21183(19) 0.7352(2) 0.50081(19) 0.0310(10) Uani 1 1 d . . .
C4 C 0.27911(16) 0.8046(3) 0.35717(19) 0.0289(9) Uani 1 1 d . . .
C5 C 0.32529(16) 0.6833(2) 0.40747(18) 0.0258(9) Uani 1 1 d . . .
C6 C 0.25334(16) 0.6732(3) 0.30555(18) 0.0295(10) Uani 1 1 d . . .
C7 C 0.2767(2) 0.1601(3) 0.3677(2) 0.0346(11) Uani 1 1 d . . .
C8 C 0.27403(17) 0.2604(2) 0.43419(18) 0.0264(9) Uani 1 1 d . . .
C9 C 0.3666(2) 0.2149(3) 0.4523(2) 0.0369(11) Uani 1 1 d . . .
C10 C 0.20693(16) 0.2418(3) 0.2669(2) 0.0294(10) Uani 1 1 d . . .
C11 C 0.20210(15) 0.3395(2) 0.33520(18) 0.0236(8) Uani 1 1 d . . .
C12 C 0.22540(17) 0.3840(3) 0.2550(2) 0.0303(10) Uani 1 1 d . . .
C13 C -0.01392(16) 0.6707(2) 0.03979(17) 0.0251(9) Uani 1 1 d . . .
C14 C 0.05747(16) 0.6123(3) 0.02023(18) 0.0288(10) Uani 1 1 d . . .
C15 C 0.07502(17) 0.7490(3) 0.05010(18) 0.0283(9) Uani 1 1 d . . .
C16 C -0.00610(17) 0.5622(2) 0.1268(2) 0.0297(10) Uani 1 1 d . . .
C17 C 0.06136(16) 0.4954(2) 0.1000(2) 0.0272(9) Uani 1 1 d . . .
C18 C 0.09178(17) 0.5165(2) 0.2079(2) 0.0268(9) Uani 1 1 d . . .
C19 C 0.34909(16) 0.6053(2) 0.10750(18) 0.0273(9) Uani 1 1 d . . .
C20 C 0.42480(16) 0.5130(2) 0.14144(17) 0.0245(9) Uani 1 1 d . . .
C21 C 0.32733(17) 0.4727(2) 0.06468(19) 0.0285(9) Uani 1 1 d . . .
C22 C 0.37759(16) 0.6425(2) 0.22450(18) 0.0262(9) Uani 1 1 d . . .
C23 C 0.44995(16) 0.5440(2) 0.26765(17) 0.0230(8) Uani 1 1 d . . .
C24 C 0.36725(15) 0.5499(2) 0.29500(19) 0.0245(9) Uani 1 1 d . . .
C25 C 0.26919(16) 0.5493(2) 0.43729(17) 0.0240(9) Uani 1 1 d . . .
H25A H 0.3041 0.5686 0.4603 0.029 Uiso 1 1 calc R . .
H25B H 0.2570 0.5235 0.4615 0.029 Uiso 1 1 calc R . .
C26 C 0.27255(16) 0.4974(2) 0.39540(17) 0.0217(8) Uani 1 1 d . . .
H26A H 0.2935 0.5185 0.3780 0.026 Uiso 1 1 calc R . .
H26B H 0.2374 0.4874 0.3664 0.026 Uiso 1 1 calc R . .
C27 C 0.29776(17) 0.4283(2) 0.42508(17) 0.0240(9) Uani 1 1 d . . .
H27A H 0.2728 0.4022 0.4348 0.029 Uiso 1 1 calc R . .
H27B H 0.3284 0.4402 0.4595 0.029 Uiso 1 1 calc R . .
C28 C 0.16669(15) 0.5571(2) 0.10761(18) 0.0223(8) Uani 1 1 d . . .
H28A H 0.1850 0.5185 0.1337 0.027 Uiso 1 1 calc R . .
H28B H 0.1395 0.5352 0.0743 0.027 Uiso 1 1 calc R . .
C29 C 0.20502(15) 0.5980(2) 0.09253(17) 0.0251(9) Uani 1 1 d . . .
H29A H 0.2126 0.5695 0.0660 0.030 Uiso 1 1 calc R . .
H29B H 0.1889 0.6434 0.0745 0.030 Uiso 1 1 calc R . .
C30 C 0.25571(15) 0.6142(2) 0.14252(18) 0.0243(9) Uani 1 1 d . . .
H30A H 0.2483 0.6336 0.1725 0.029 Uiso 1 1 calc R . .
H30B H 0.2759 0.6502 0.1330 0.029 Uiso 1 1 calc R . .
C31 C 0.18859(14) 0.7561(2) 0.33539(17) 0.0191(8) Uani 1 1 d . . .
C32 C 0.30049(14) 0.2802(2) 0.28420(16) 0.0177(7) Uani 1 1 d . . .
C33 C 0.05956(14) 0.6554(2) 0.18462(17) 0.0192(8) Uani 1 1 d . . .
C34 C 0.38666(14) 0.4407(2) 0.23750(17) 0.0201(8) Uani 1 1 d . . .
C35 C 0.01384(14) 0.9357(2) 0.25959(17) 0.0202(8) Uani 1 1 d . . .
H35A H 0.0106 0.9323 0.2945 0.024 Uiso 1 1 calc R . .
H35B H 0.0102 0.9864 0.2482 0.024 Uiso 1 1 calc R . .
C36 C -0.02774(14) 0.8906(2) 0.21560(17) 0.0202(8) Uani 1 1 d . . .
H36A H -0.0281 0.8996 0.1794 0.024 Uiso 1 1 calc R . .
H36B H -0.0624 0.9022 0.2134 0.024 Uiso 1 1 calc R . .
C37 C 0.09049(14) 0.9512(2) 0.21795(16) 0.0210(8) Uani 1 1 d . . .
C38 C 0.09147(16) 1.0263(2) 0.22071(18) 0.0258(9) Uani 1 1 d . . .
H38 H 0.0871 1.0499 0.2495 0.031 Uiso 1 1 calc R . .
C39 C 0.09886(17) 1.0653(3) 0.1813(2) 0.0329(10) Uani 1 1 d . . .
H39 H 0.0995 1.1159 0.1831 0.039 Uiso 1 1 calc R . .
C40 C 0.10524(17) 1.0316(3) 0.1393(2) 0.0345(11) Uani 1 1 d . . .
H40 H 0.1097 1.0591 0.1122 0.041 Uiso 1 1 calc R . .
C41 C 0.10512(17) 0.9577(3) 0.13642(19) 0.0306(10) Uani 1 1 d . . .
H41 H 0.1103 0.9346 0.1079 0.037 Uiso 1 1 calc R . .
C42 C 0.09738(15) 0.9176(2) 0.17569(18) 0.0257(9) Uani 1 1 d . . .
H42 H 0.0968 0.8670 0.1736 0.031 Uiso 1 1 calc R . .
C43 C 0.12353(15) 0.9325(2) 0.33456(17) 0.0209(8) Uani 1 1 d . . .
C44 C 0.11125(16) 0.9290(2) 0.37906(18) 0.0254(9) Uani 1 1 d . . .
H44 H 0.0783 0.9114 0.3740 0.030 Uiso 1 1 calc R . .
C45 C 0.14671(17) 0.9510(3) 0.43100(18) 0.0301(10) Uani 1 1 d . . .
H45 H 0.1379 0.9499 0.4610 0.036 Uiso 1 1 calc R . .
C46 C 0.19517(17) 0.9746(2) 0.43797(19) 0.0312(10) Uani 1 1 d . . .
H46 H 0.2198 0.9891 0.4733 0.037 Uiso 1 1 calc R . .
C47 C 0.20828(16) 0.9774(2) 0.39422(19) 0.0290(10) Uani 1 1 d . . .
H47 H 0.2417 0.9934 0.3997 0.035 Uiso 1 1 calc R . .
C48 C 0.17247(15) 0.9565(2) 0.34231(18) 0.0238(8) Uani 1 1 d . . .
H48 H 0.1812 0.9586 0.3122 0.029 Uiso 1 1 calc R . .
C49 C -0.02223(15) 0.7886(2) 0.29730(16) 0.0197(8) Uani 1 1 d . . .
C50 C 0.01568(17) 0.7599(2) 0.34489(18) 0.0279(9) Uani 1 1 d . . .
H50 H 0.0474 0.7438 0.3456 0.033 Uiso 1 1 calc R . .
C51 C 0.0072(2) 0.7548(3) 0.3919(2) 0.0390(12) Uani 1 1 d . . .
H51 H 0.0333 0.7352 0.4244 0.047 Uiso 1 1 calc R . .
C52 C -0.0388(2) 0.7780(3) 0.3914(2) 0.0373(11) Uani 1 1 d . . .
H52 H -0.0445 0.7740 0.4234 0.045 Uiso 1 1 calc R . .
C53 C -0.07669(18) 0.8074(3) 0.3438(2) 0.0343(11) Uani 1 1 d . . .
H53 H -0.1081 0.8245 0.3434 0.041 Uiso 1 1 calc R . .
C54 C -0.06880(16) 0.8120(2) 0.29709(19) 0.0270(9) Uani 1 1 d . . .
H54 H -0.0952 0.8311 0.2645 0.032 Uiso 1 1 calc R . .
C55 C -0.06247(14) 0.7452(2) 0.18395(16) 0.0189(8) Uani 1 1 d . . .
C56 C -0.08770(16) 0.6909(2) 0.19842(19) 0.0270(9) Uani 1 1 d . . .
H56 H -0.0766 0.6789 0.2359 0.032 Uiso 1 1 calc R . .
C57 C -0.12895(17) 0.6542(2) 0.1583(2) 0.0318(10) Uani 1 1 d . . .
H57 H -0.1460 0.6175 0.1683 0.038 Uiso 1 1 calc R . .
C58 C -0.14495(16) 0.6715(2) 0.10363(19) 0.0296(10) Uani 1 1 d . . .
H58 H -0.1731 0.6466 0.0762 0.035 Uiso 1 1 calc R . .
C59 C -0.11988(16) 0.7251(2) 0.08889(18) 0.0285(9) Uani 1 1 d . . .
H59 H -0.1311 0.7368 0.0513 0.034 Uiso 1 1 calc R . .
C60 C -0.07862(15) 0.7617(2) 0.12858(17) 0.0256(9) Uani 1 1 d . . .
H60 H -0.0614 0.7979 0.1182 0.031 Uiso 1 1 calc R . .
C61 C 0.44691(14) 0.1200(2) 0.27685(17) 0.0207(8) Uani 1 1 d . . .
H61A H 0.4501 0.1086 0.3139 0.025 Uiso 1 1 calc R . .
H61B H 0.4494 0.0752 0.2588 0.025 Uiso 1 1 calc R . .
C62 C 0.48934(14) 0.1727(2) 0.28031(17) 0.0198(8) Uani 1 1 d . . .
H62A H 0.4883 0.1800 0.2436 0.024 Uiso 1 1 calc R . .
H62B H 0.5240 0.1540 0.3051 0.024 Uiso 1 1 calc R . .
C63 C 0.38015(14) 0.1599(2) 0.16661(16) 0.0203(8) Uani 1 1 d . . .
C64 C 0.38374(19) 0.2216(2) 0.14036(19) 0.0316(10) Uani 1 1 d . . .
H64 H 0.3868 0.2664 0.1579 0.038 Uiso 1 1 calc R . .
C65 C 0.3829(2) 0.2185(3) 0.0885(2) 0.0384(11) Uani 1 1 d . . .
H65 H 0.3856 0.2610 0.0708 0.046 Uiso 1 1 calc R . .
C66 C 0.3781(2) 0.1539(3) 0.0632(2) 0.0394(12) Uani 1 1 d . . .
H66 H 0.3773 0.1516 0.0278 0.047 Uiso 1 1 calc R . .
C67 C 0.3742(3) 0.0919(3) 0.0891(2) 0.0516(15) Uani 1 1 d . . .
H67 H 0.3709 0.0472 0.0714 0.062 Uiso 1 1 calc R . .
C68 C 0.3753(2) 0.0948(3) 0.1406(2) 0.0402(12) Uani 1 1 d . . .
H68 H 0.3726 0.0522 0.1582 0.048 Uiso 1 1 calc R . .
C69 C 0.33411(16) 0.1079(2) 0.23629(18) 0.0229(8) Uani 1 1 d . . .
C70 C 0.34407(19) 0.0526(2) 0.2738(2) 0.0330(10) Uani 1 1 d . . .
H70 H 0.3786 0.0428 0.2996 0.040 Uiso 1 1 calc R . .
C71 C 0.3029(2) 0.0113(3) 0.2734(2) 0.0450(14) Uani 1 1 d . . .
H71 H 0.3097 -0.0270 0.2985 0.054 Uiso 1 1 calc R . .
C72 C 0.2528(2) 0.0262(3) 0.2367(2) 0.0458(14) Uani 1 1 d . . .
H72 H 0.2251 -0.0013 0.2370 0.055 Uiso 1 1 calc R . .
C73 C 0.24270(18) 0.0806(3) 0.1995(2) 0.0396(12) Uani 1 1 d . . .
H73 H 0.2080 0.0906 0.1743 0.048 Uiso 1 1 calc R . .
C74 C 0.28322(16) 0.1213(2) 0.1988(2) 0.0287(10) Uani 1 1 d . . .
H74 H 0.2761 0.1584 0.1726 0.034 Uiso 1 1 calc R . .
C75 C 0.52172(14) 0.3207(2) 0.29956(17) 0.0208(8) Uani 1 1 d . . .
C76 C 0.50967(16) 0.3525(3) 0.24936(19) 0.0297(10) Uani 1 1 d . . .
H76 H 0.4770 0.3434 0.2196 0.036 Uiso 1 1 calc R . .
C77 C 0.54447(17) 0.3972(3) 0.2419(2) 0.0332(10) Uani 1 1 d . . .
H77 H 0.5357 0.4184 0.2072 0.040 Uiso 1 1 calc R . .
C78 C 0.59172(17) 0.4110(2) 0.2847(2) 0.0323(10) Uani 1 1 d . . .
H78 H 0.6160 0.4409 0.2794 0.039 Uiso 1 1 calc R . .
C79 C 0.6036(2) 0.3815(3) 0.3350(2) 0.0502(15) Uani 1 1 d . . .
H79 H 0.6360 0.3919 0.3648 0.060 Uiso 1 1 calc R . .
C80 C 0.56874(18) 0.3364(3) 0.3428(2) 0.0412(13) Uani 1 1 d . . .
H80 H 0.5773 0.3164 0.3779 0.049 Uiso 1 1 calc R . .
C81 C 0.49981(15) 0.2436(2) 0.38006(17) 0.0218(8) Uani 1 1 d . . .
C82 C 0.5403(2) 0.1957(3) 0.4082(2) 0.0415(12) Uani 1 1 d . . .
H82 H 0.5545 0.1680 0.3886 0.050 Uiso 1 1 calc R . .
C83 C 0.5596(2) 0.1885(3) 0.4647(2) 0.0500(14) Uani 1 1 d . . .
H83 H 0.5874 0.1565 0.4835 0.060 Uiso 1 1 calc R . .
C84 C 0.5391(2) 0.2269(3) 0.4932(2) 0.0418(13) Uani 1 1 d . . .
H84 H 0.5528 0.2219 0.5319 0.050 Uiso 1 1 calc R . .
C85 C 0.4987(2) 0.2727(4) 0.4665(2) 0.0498(14) Uani 1 1 d . . .
H85 H 0.4841 0.2988 0.4866 0.060 Uiso 1 1 calc R . .
C86 C 0.47891(19) 0.2808(3) 0.41011(19) 0.0368(11) Uani 1 1 d . . .
H86 H 0.4507 0.3123 0.3918 0.044 Uiso 1 1 calc R . .
C87 C 0.09681(17) 0.5707(2) 0.38727(19) 0.0306(10) Uani 1 1 d . . .
H87 H 0.1080 0.6012 0.3640 0.037 Uiso 1 1 calc R . .
C88 C 0.21738(17) 0.3409(3) 0.09321(19) 0.0327(10) Uani 1 1 d . . .
H88 H 0.2377 0.3688 0.1273 0.039 Uiso 1 1 calc R . .
C89 C 0.5480(2) 0.2694(4) 0.1531(3) 0.0595(18) Uani 1 1 d . . .
H89 H 0.5475 0.2731 0.1897 0.071 Uiso 1 1 calc R . .
C90 C 0.2368(4) 0.6901(5) 0.6788(4) 0.103(3) Uani 1 1 d . . .
H90A H 0.2076 0.7158 0.6509 0.155 Uiso 1 1 calc R . .
H90B H 0.2633 0.7244 0.7014 0.155 Uiso 1 1 calc R . .
H90C H 0.2248 0.6628 0.7020 0.155 Uiso 1 1 calc R . .
C91 C 0.2603(3) 0.6386(4) 0.6507(3) 0.076(2) Uani 1 1 d . . .
H91A H 0.2742 0.6673 0.6294 0.091 Uiso 1 1 calc R . .
H91B H 0.2898 0.6132 0.6795 0.091 Uiso 1 1 calc R . .
C92 C 0.2250(3) 0.5860(3) 0.6144(3) 0.0543(16) Uani 1 1 d . . .
H92A H 0.1974 0.6122 0.5840 0.065 Uiso 1 1 calc R . .
H92B H 0.2082 0.5616 0.6350 0.065 Uiso 1 1 calc R . .
C93 C 0.2451(3) 0.5286(4) 0.5891(3) 0.071(2) Uani 1 1 d . . .
H93A H 0.2587 0.5522 0.5652 0.085 Uiso 1 1 calc R . .
H93B H 0.2747 0.5047 0.6190 0.085 Uiso 1 1 calc R . .
C94 C 0.2073(3) 0.4726(5) 0.5563(3) 0.079(2) Uani 1 1 d . . .
H94A H 0.1913 0.4520 0.5790 0.095 Uiso 1 1 calc R . .
H94B H 0.1794 0.4958 0.5243 0.095 Uiso 1 1 calc R . .
C95 C 0.2289(4) 0.4136(4) 0.5361(3) 0.083(2) Uani 1 1 d . . .
H95A H 0.2431 0.4327 0.5117 0.124 Uiso 1 1 calc R . .
H95B H 0.2015 0.3792 0.5161 0.124 Uiso 1 1 calc R . .
H95C H 0.2566 0.3898 0.5673 0.124 Uiso 1 1 calc R . .
C96 C 0.0058(2) 0.4593(3) 0.5022(3) 0.0584(16) Uani 1 1 d . . .
H96A H 0.0155 0.4438 0.5404 0.070 Uiso 1 1 calc R . .
H96B H -0.0262 0.4335 0.4782 0.070 Uiso 1 1 calc R . .
C97 C 0.0487(3) 0.4385(4) 0.4865(3) 0.070(2) Uani 1 1 d . . .
H97A H 0.0799 0.4670 0.5088 0.084 Uiso 1 1 calc R . .
H97B H 0.0380 0.4513 0.4476 0.084 Uiso 1 1 calc R . .
C98 C 0.0634(4) 0.3599(4) 0.4940(4) 0.094(3) Uani 1 1 d . . .
H98A H 0.0634 0.3426 0.5282 0.140 Uiso 1 1 calc R . .
H98B H 0.0980 0.3539 0.4955 0.140 Uiso 1 1 calc R . .
H98C H 0.0382 0.3326 0.4631 0.140 Uiso 1 1 calc R . .
Cl10 Cl 0.4402(3) 0.4123(3) 0.9216(3) 0.0251(15) Uani 0.213(4) 1 d PDU A 1
Cl11 Cl 0.3819(5) 0.4806(6) 0.9678(7) 0.136(6) Uani 0.213(4) 1 d PDU A 1
Cl12 Cl 0.4169(4) 0.5586(3) 0.9055(3) 0.071(3) Uani 0.213(4) 1 d PDU A 1
C99 C 0.4330(6) 0.4904(5) 0.9511(6) 0.028(4) Uani 0.213(4) 1 d PDU A 1
H99 H 0.4654 0.5018 0.9844 0.034 Uiso 0.213(4) 1 calc PR A 1
Cl13 Cl 0.3788(4) 0.5392(6) 0.9183(3) 0.128(4) Uani 0.287(4) 1 d PDU A 2
Cl14 Cl 0.4452(5) 0.4267(7) 0.9264(4) 0.126(5) Uani 0.287(4) 1 d PDU A 2
Cl15 Cl 0.4361(2) 0.4770(3) 1.0183(2) 0.0532(17) Uani 0.287(4) 1 d PDU A 2
C100 C 0.4036(7) 0.4626(8) 0.9490(4) 0.099(10) Uani 0.287(4) 1 d PDU A 2
H100 H 0.3747 0.4282 0.9419 0.118 Uiso 0.287(4) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
C25 Se1 Fe1 112.66(12) . .
C25 Se1 Fe2 112.38(13) . .
Fe1 Se1 Fe2 67.90(2) . .
C27 Se2 Fe3 111.83(13) . .
C27 Se2 Fe4 111.30(13) . .
Fe3 Se2 Fe4 67.71(2) . .
C28 Se3 Fe6 109.48(12) . .
C28 Se3 Fe5 109.74(12) . .
Fe6 Se3 Fe5 68.65(2) . .
C30 Se4 Fe7 111.45(12) . .
C30 Se4 Fe8 111.22(12) . .
Fe7 Se4 Fe8 68.40(2) . .
P2 Ni1 P1 86.88(4) . .
P2 Ni1 S2 175.68(4) . .
P1 Ni1 S2 92.39(4) . .
P2 Ni1 S6 91.79(4) . .
P1 Ni1 S6 175.48(4) . .
S2 Ni1 S6 89.25(4) . .
P4 Ni2 P3 87.33(4) . .
P4 Ni2 S8 91.13(4) . .
P3 Ni2 S8 177.74(4) . .
P4 Ni2 S4 176.61(4) . .
P3 Ni2 S4 94.31(4) . .
S8 Ni2 S4 87.32(4) . .
C2 Fe1 C1 91.3(2) . .
C2 Fe1 C3 93.9(2) . .
C1 Fe1 C3 103.1(2) . .
C2 Fe1 S1 172.04(14) . .
C1 Fe1 S1 94.06(14) . .
C3 Fe1 S1 90.56(15) . .
C2 Fe1 Se1 92.62(14) . .
C1 Fe1 Se1 144.16(16) . .
C3 Fe1 Se1 112.14(15) . .
S1 Fe1 Se1 79.59(3) . .
C2 Fe1 Fe2 98.70(15) . .
C1 Fe1 Fe2 87.65(16) . .
C3 Fe1 Fe2 163.26(15) . .
S1 Fe1 Fe2 75.72(3) . .
Se1 Fe1 Fe2 56.54(2) . .
C4 Fe2 C6 101.1(2) . .
C4 Fe2 C5 96.03(19) . .
C6 Fe2 C5 93.78(19) . .
C4 Fe2 C31 85.36(17) . .
C6 Fe2 C31 95.13(17) . .
C5 Fe2 C31 170.54(18) . .
C4 Fe2 Se1 157.01(15) . .
C6 Fe2 Se1 99.29(16) . .
C5 Fe2 Se1 93.07(14) . .
C31 Fe2 Se1 82.38(12) . .
C4 Fe2 Fe1 102.85(15) . .
C6 Fe2 Fe1 154.35(16) . .
C5 Fe2 Fe1 92.66(14) . .
C31 Fe2 Fe1 77.91(12) . .
Se1 Fe2 Fe1 55.56(2) . .
C9 Fe3 C8 94.0(2) . .
C9 Fe3 C7 102.1(2) . .
C8 Fe3 C7 93.6(2) . .
C9 Fe3 S3 93.14(15) . .
C8 Fe3 S3 172.12(14) . .
C7 Fe3 S3 88.22(15) . .
C9 Fe3 Se2 107.92(18) . .
C8 Fe3 Se2 94.17(14) . .
C7 Fe3 Se2 148.36(16) . .
S3 Fe3 Se2 80.39(3) . .
C9 Fe3 Fe4 161.64(17) . .
C8 Fe3 Fe4 96.61(14) . .
C7 Fe3 Fe4 92.22(16) . .
S3 Fe3 Fe4 75.64(3) . .
Se2 Fe3 Fe4 56.42(2) . .
C10 Fe4 C12 100.4(2) . .
C10 Fe4 C11 94.10(18) . .
C12 Fe4 C11 94.52(19) . .
C10 Fe4 C32 87.39(17) . .
C12 Fe4 C32 93.10(18) . .
C11 Fe4 C32 171.83(18) . .
C10 Fe4 Se2 154.66(15) . .
C12 Fe4 Se2 103.16(16) . .
C11 Fe4 Se2 93.09(13) . .
C32 Fe4 Se2 82.30(11) . .
C10 Fe4 Fe3 99.40(16) . .
C12 Fe4 Fe3 157.86(15) . .
C11 Fe4 Fe3 93.73(14) . .
C32 Fe4 Fe3 78.11(12) . .
Se2 Fe4 Fe3 55.86(2) . .
C14 Fe5 C13 91.34(19) . .
C14 Fe5 C15 95.7(2) . .
C13 Fe5 C15 104.1(2) . .
C14 Fe5 S5 173.65(16) . .
C13 Fe5 S5 88.82(13) . .
C15 Fe5 S5 90.46(14) . .
C14 Fe5 Se3 93.98(13) . .
C13 Fe5 Se3 151.18(15) . .
C15 Fe5 Se3 103.54(14) . .
S5 Fe5 Se3 82.90(3) . .
C14 Fe5 Fe6 98.95(16) . .
C13 Fe5 Fe6 95.56(14) . .
C15 Fe5 Fe6 155.17(14) . .
S5 Fe5 Fe6 74.72(3) . .
Se3 Fe5 Fe6 55.63(2) . .
C16 Fe6 C18 104.5(2) . .
C16 Fe6 C17 94.13(19) . .
C18 Fe6 C17 95.7(2) . .
C16 Fe6 C33 85.02(18) . .
C18 Fe6 C33 93.00(18) . .
C17 Fe6 C33 171.17(19) . .
C16 Fe6 Se3 151.52(15) . .
C18 Fe6 Se3 102.21(14) . .
C17 Fe6 Se3 93.00(13) . .
C33 Fe6 Se3 83.78(11) . .
C16 Fe6 Fe5 96.36(15) . .
C18 Fe6 Fe5 156.72(14) . .
C17 Fe6 Fe5 93.01(15) . .
C33 Fe6 Fe5 78.37(12) . .
Se3 Fe6 Fe5 55.715(19) . .
C20 Fe7 C19 93.35(19) . .
C20 Fe7 C21 100.30(19) . .
C19 Fe7 C21 96.8(2) . .
C20 Fe7 S7 88.62(14) . .
C19 Fe7 S7 170.94(15) . .
C21 Fe7 S7 91.57(14) . .
C20 Fe7 Se4 150.84(14) . .
C19 Fe7 Se4 92.78(13) . .
C21 Fe7 Se4 107.24(14) . .
S7 Fe7 Se4 81.33(3) . .
C20 Fe7 Fe8 95.17(14) . .
C19 Fe7 Fe8 95.81(15) . .
C21 Fe7 Fe8 159.40(14) . .
S7 Fe7 Fe8 75.19(3) . .
Se4 Fe7 Fe8 55.83(2) . .
C23 Fe8 C24 100.37(19) . .
C23 Fe8 C22 93.96(18) . .
C24 Fe8 C22 95.10(19) . .
C23 Fe8 C34 84.32(17) . .
C24 Fe8 C34 93.40(17) . .
C22 Fe8 C34 171.50(19) . .
C23 Fe8 Se4 157.40(14) . .
C24 Fe8 Se4 99.59(13) . .
C22 Fe8 Se4 94.71(13) . .
C34 Fe8 Se4 84.03(11) . .
C23 Fe8 Fe7 102.76(14) . .
C24 Fe8 Fe7 154.25(13) . .
C22 Fe8 Fe7 94.44(14) . .
C34 Fe8 Fe7 77.88(12) . .
Se4 Fe8 Fe7 55.76(2) . .
C31 S1 Fe1 94.03(14) . .
C31 S2 Ni1 106.82(14) . .
C32 S3 Fe3 94.37(14) . .
C32 S4 Ni2 95.02(13) . .
C33 S5 Fe5 95.18(14) . .
C33 S6 Ni1 99.04(14) . .
C34 S7 Fe7 94.82(14) . .
C34 S8 Ni2 106.23(15) . .
C43 P1 C37 105.63(18) . .
C43 P1 C35 105.31(18) . .
C37 P1 C35 103.19(18) . .
C43 P1 Ni1 117.39(13) . .
C37 P1 Ni1 115.26(14) . .
C35 P1 Ni1 108.72(13) . .
C55 P2 C49 104.99(18) . .
C55 P2 C36 105.07(18) . .
C49 P2 C36 103.38(18) . .
C55 P2 Ni1 123.87(13) . .
C49 P2 Ni1 111.23(13) . .
C36 P2 Ni1 106.38(13) . .
C69 P3 C63 105.20(18) . .
C69 P3 C61 106.70(19) . .
C63 P3 C61 102.55(18) . .
C69 P3 Ni2 121.70(13) . .
C63 P3 Ni2 111.83(14) . .
C61 P3 Ni2 107.16(13) . .
C81 P4 C75 105.51(19) . .
C81 P4 C62 105.37(19) . .
C75 P4 C62 104.59(18) . .
C81 P4 Ni2 112.98(13) . .
C75 P4 Ni2 119.91(13) . .
C62 P4 Ni2 107.30(13) . .
O1 C1 Fe1 175.3(4) . .
O2 C2 Fe1 178.1(5) . .
O3 C3 Fe1 177.6(4) . .
O4 C4 Fe2 176.9(4) . .
O5 C5 Fe2 179.2(4) . .
O6 C6 Fe2 177.4(4) . .
O7 C7 Fe3 179.5(4) . .
O8 C8 Fe3 178.2(4) . .
O9 C9 Fe3 177.7(5) . .
O10 C10 Fe4 179.1(5) . .
O11 C11 Fe4 178.4(4) . .
O12 C12 Fe4 178.1(5) . .
O13 C13 Fe5 179.1(4) . .
O14 C14 Fe5 177.8(5) . .
O15 C15 Fe5 178.1(4) . .
O16 C16 Fe6 178.2(4) . .
O17 C17 Fe6 179.3(4) . .
O18 C18 Fe6 178.3(4) . .
O19 C19 Fe7 179.5(6) . .
O20 C20 Fe7 178.5(4) . .
O21 C21 Fe7 177.0(4) . .
O22 C22 Fe8 177.3(4) . .
O23 C23 Fe8 177.6(4) . .
O24 C24 Fe8 179.3(4) . .
C26 C25 Se1 111.4(3) . .
C26 C25 H25A 109.3 . .
Se1 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
Se1 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C25 C26 C27 108.4(3) . .
C25 C26 H26A 110.0 . .
C27 C26 H26A 110.0 . .
C25 C26 H26B 110.0 . .
C27 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
C26 C27 Se2 112.1(3) . .
C26 C27 H27A 109.2 . .
Se2 C27 H27A 109.2 . .
C26 C27 H27B 109.2 . .
Se2 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C29 C28 Se3 109.6(3) . .
C29 C28 H28A 109.7 . .
Se3 C28 H28A 109.7 . .
C29 C28 H28B 109.7 . .
Se3 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C30 C29 C28 112.3(3) . .
C30 C29 H29A 109.2 . .
C28 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
C28 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C29 C30 Se4 108.4(3) . .
C29 C30 H30A 110.0 . .
Se4 C30 H30A 110.0 . .
C29 C30 H30B 110.0 . .
Se4 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
S2 C31 S1 123.0(2) . .
S2 C31 Fe2 124.8(2) . .
S1 C31 Fe2 112.2(2) . .
S4 C32 S3 118.7(2) . .
S4 C32 Fe4 129.1(2) . .
S3 C32 Fe4 111.9(2) . .
S5 C33 S6 118.8(2) . .
S5 C33 Fe6 111.7(2) . .
S6 C33 Fe6 129.5(2) . .
S8 C34 S7 122.5(2) . .
S8 C34 Fe8 125.4(2) . .
S7 C34 Fe8 112.0(2) . .
C36 C35 P1 107.1(3) . .
C36 C35 H35A 110.3 . .
P1 C35 H35A 110.3 . .
C36 C35 H35B 110.3 . .
P1 C35 H35B 110.3 . .
H35A C35 H35B 108.6 . .
C35 C36 P2 106.3(3) . .
C35 C36 H36A 110.5 . .
P2 C36 H36A 110.5 . .
C35 C36 H36B 110.5 . .
P2 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
C42 C37 C38 119.2(4) . .
C42 C37 P1 121.7(3) . .
C38 C37 P1 119.0(3) . .
C39 C38 C37 119.6(4) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C40 C39 C38 120.7(4) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C41 120.4(4) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C40 C41 C42 119.5(4) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C37 C42 C41 120.5(4) . .
C37 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C44 C43 C48 119.7(4) . .
C44 C43 P1 119.5(3) . .
C48 C43 P1 120.7(3) . .
C43 C44 C45 120.8(4) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C46 C45 C44 118.8(4) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C45 C46 C47 121.1(4) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C46 C47 C48 119.9(4) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 C43 119.7(4) . .
C47 C48 H48 120.1 . .
C43 C48 H48 120.1 . .
C50 C49 C54 119.2(4) . .
C50 C49 P2 120.4(3) . .
C54 C49 P2 120.5(3) . .
C49 C50 C51 119.9(4) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.6(4) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C51 C52 C53 119.4(4) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 120.2(4) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C49 120.6(4) . .
C53 C54 H54 119.7 . .
C49 C54 H54 119.7 . .
C56 C55 C60 119.3(4) . .
C56 C55 P2 121.0(3) . .
C60 C55 P2 119.7(3) . .
C57 C56 C55 120.5(4) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
C58 C57 C56 119.8(4) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C57 C58 C59 120.1(4) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C60 C59 C58 120.5(4) . .
C60 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
C59 C60 C55 119.8(4) . .
C59 C60 H60 120.1 . .
C55 C60 H60 120.1 . .
C62 C61 P3 105.6(3) . .
C62 C61 H61A 110.6 . .
P3 C61 H61A 110.6 . .
C62 C61 H61B 110.6 . .
P3 C61 H61B 110.6 . .
H61A C61 H61B 108.8 . .
C61 C62 P4 107.1(3) . .
C61 C62 H62A 110.3 . .
P4 C62 H62A 110.3 . .
C61 C62 H62B 110.3 . .
P4 C62 H62B 110.3 . .
H62A C62 H62B 108.6 . .
C64 C63 C68 119.3(4) . .
C64 C63 P3 119.3(3) . .
C68 C63 P3 121.4(3) . .
C63 C64 C65 120.6(4) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
C66 C65 C64 119.6(5) . .
C66 C65 H65 120.2 . .
C64 C65 H65 120.2 . .
C65 C66 C67 120.2(5) . .
C65 C66 H66 119.9 . .
C67 C66 H66 119.9 . .
C68 C67 C66 120.3(5) . .
C68 C67 H67 119.8 . .
C66 C67 H67 119.8 . .
C67 C68 C63 120.1(5) . .
C67 C68 H68 120.0 . .
C63 C68 H68 120.0 . .
C70 C69 C74 119.1(4) . .
C70 C69 P3 122.2(3) . .
C74 C69 P3 118.6(3) . .
C69 C70 C71 119.8(5) . .
C69 C70 H70 120.1 . .
C71 C70 H70 120.1 . .
C72 C71 C70 120.1(5) . .
C72 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
C73 C72 C71 120.4(4) . .
C73 C72 H72 119.8 . .
C71 C72 H72 119.8 . .
C72 C73 C74 120.2(5) . .
C72 C73 H73 119.9 . .
C74 C73 H73 119.9 . .
C69 C74 C73 120.3(5) . .
C69 C74 H74 119.8 . .
C73 C74 H74 119.8 . .
C80 C75 C76 118.6(4) . .
C80 C75 P4 121.4(3) . .
C76 C75 P4 119.9(3) . .
C77 C76 C75 120.9(4) . .
C77 C76 H76 119.5 . .
C75 C76 H76 119.5 . .
C78 C77 C76 120.1(4) . .
C78 C77 H77 119.9 . .
C76 C77 H77 119.9 . .
C79 C78 C77 119.6(4) . .
C79 C78 H78 120.2 . .
C77 C78 H78 120.2 . .
C78 C79 C80 120.6(5) . .
C78 C79 H79 119.7 . .
C80 C79 H79 119.7 . .
C75 C80 C79 120.0(4) . .
C75 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C86 C81 C82 117.9(4) . .
C86 C81 P4 121.5(3) . .
C82 C81 P4 120.7(3) . .
C83 C82 C81 120.2(5) . .
C83 C82 H82 119.9 . .
C81 C82 H82 119.9 . .
C84 C83 C82 120.6(5) . .
C84 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
C83 C84 C85 120.4(5) . .
C83 C84 H84 119.8 . .
C85 C84 H84 119.8 . .
C84 C85 C86 119.9(5) . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C81 C86 C85 121.0(5) . .
C81 C86 H86 119.5 . .
C85 C86 H86 119.5 . .
Cl1 C87 Cl2 109.8(2) . .
Cl1 C87 Cl3 110.7(3) . .
Cl2 C87 Cl3 110.8(3) . .
Cl1 C87 H87 108.5 . .
Cl2 C87 H87 108.5 . .
Cl3 C87 H87 108.5 . .
Cl4 C88 Cl6 110.0(3) . .
Cl4 C88 Cl5 110.6(3) . .
Cl6 C88 Cl5 111.2(3) . .
Cl4 C88 H88 108.3 . .
Cl6 C88 H88 108.3 . .
Cl5 C88 H88 108.3 . .
Cl8 C89 Cl9 110.0(3) . .
Cl8 C89 Cl7 111.4(4) . .
Cl9 C89 Cl7 109.8(4) . .
Cl8 C89 H89 108.5 . .
Cl9 C89 H89 108.5 . .
Cl7 C89 H89 108.5 . .
C91 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C91 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 C91 C90 115.8(7) . .
C92 C91 H91A 108.3 . .
C90 C91 H91A 108.3 . .
C92 C91 H91B 108.3 . .
C90 C91 H91B 108.3 . .
H91A C91 H91B 107.4 . .
C91 C92 C93 119.9(6) . .
C91 C92 H92A 107.3 . .
C93 C92 H92A 107.3 . .
C91 C92 H92B 107.3 . .
C93 C92 H92B 107.3 . .
H92A C92 H92B 106.9 . .
C94 C93 C92 116.6(7) . .
C94 C93 H93A 108.1 . .
C92 C93 H93A 108.1 . .
C94 C93 H93B 108.1 . .
C92 C93 H93B 108.1 . .
H93A C93 H93B 107.3 . .
C95 C94 C93 115.7(7) . .
C95 C94 H94A 108.4 . .
C93 C94 H94A 108.4 . .
C95 C94 H94B 108.4 . .
C93 C94 H94B 108.4 . .
H94A C94 H94B 107.4 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C97 C96 C96 113.8(7) . 3_566
C97 C96 H96A 108.8 . .
C96 C96 H96A 108.8 3_566 .
C97 C96 H96B 108.8 . .
C96 C96 H96B 108.8 3_566 .
H96A C96 H96B 107.7 . .
C96 C97 C98 115.0(7) . .
C96 C97 H97A 108.5 . .
C98 C97 H97A 108.5 . .
C96 C97 H97B 108.5 . .
C98 C97 H97B 108.5 . .
H97A C97 H97B 107.5 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
Cl12 C99 Cl11 106.2(7) . .
Cl12 C99 Cl10 110.6(7) . .
Cl11 C99 Cl10 108.4(7) . .
Cl12 C99 H99 110.5 . .
Cl11 C99 H99 110.5 . .
Cl10 C99 H99 110.5 . .
Cl13 C100 Cl14 112.2(9) . .
Cl13 C100 Cl15 109.0(8) . .
Cl14 C100 Cl15 108.8(8) . .
Cl13 C100 H100 108.9 . .
Cl14 C100 H100 108.9 . .
Cl15 C100 H100 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C25 1.966(4) .
Se1 Fe1 2.3531(7) .
Se1 Fe2 2.3806(7) .
Se2 C27 1.978(4) .
Se2 Fe3 2.3697(8) .
Se2 Fe4 2.3854(7) .
Se3 C28 1.988(4) .
Se3 Fe6 2.3649(7) .
Se3 Fe5 2.3672(7) .
Se4 C30 1.986(4) .
Se4 Fe7 2.3699(7) .
Se4 Fe8 2.3718(7) .
Ni1 P2 2.1802(11) .
Ni1 P1 2.1884(11) .
Ni1 S2 2.2456(11) .
Ni1 S6 2.2555(11) .
Ni2 P4 2.1788(11) .
Ni2 P3 2.2031(11) .
Ni2 S8 2.2388(11) .
Ni2 S4 2.2474(10) .
Fe1 C2 1.783(4) .
Fe1 C1 1.794(5) .
Fe1 C3 1.800(5) .
Fe1 S1 2.3073(12) .
Fe1 Fe2 2.6438(9) .
Fe2 C4 1.792(5) .
Fe2 C6 1.795(5) .
Fe2 C5 1.824(4) .
Fe2 C31 1.981(4) .
Fe3 C9 1.791(5) .
Fe3 C8 1.793(4) .
Fe3 C7 1.808(5) .
Fe3 S3 2.3039(11) .
Fe3 Fe4 2.6492(8) .
Fe4 C10 1.793(5) .
Fe4 C12 1.803(5) .
Fe4 C11 1.824(4) .
Fe4 C32 1.981(4) .
Fe5 C14 1.791(5) .
Fe5 C13 1.796(4) .
Fe5 C15 1.812(5) .
Fe5 S5 2.3109(11) .
Fe5 Fe6 2.6685(9) .
Fe6 C16 1.793(4) .
Fe6 C18 1.805(5) .
Fe6 C17 1.824(5) .
Fe6 C33 1.974(4) .
Fe7 C20 1.791(4) .
Fe7 C19 1.796(5) .
Fe7 C21 1.815(5) .
Fe7 S7 2.3066(12) .
Fe7 Fe8 2.6653(9) .
Fe8 C23 1.786(4) .
Fe8 C24 1.818(5) .
Fe8 C22 1.824(4) .
Fe8 C34 1.983(4) .
Cl1 C87 1.756(5) .
Cl2 C87 1.762(5) .
Cl3 C87 1.771(5) .
Cl4 C88 1.750(5) .
Cl5 C88 1.759(5) .
Cl6 C88 1.755(5) .
Cl7 C89 1.750(6) .
Cl8 C89 1.738(7) .
Cl9 C89 1.747(8) .
S1 C31 1.688(4) .
S2 C31 1.679(4) .
S3 C32 1.696(4) .
S4 C32 1.675(4) .
S5 C33 1.688(4) .
S6 C33 1.690(4) .
S7 C34 1.686(4) .
S8 C34 1.680(4) .
P1 C43 1.813(4) .
P1 C37 1.825(4) .
P1 C35 1.848(4) .
P2 C55 1.816(4) .
P2 C49 1.826(4) .
P2 C36 1.839(4) .
P3 C69 1.816(4) .
P3 C63 1.827(4) .
P3 C61 1.841(4) .
P4 C81 1.814(4) .
P4 C75 1.826(4) .
P4 C62 1.839(4) .
O1 C1 1.154(5) .
O2 C2 1.141(5) .
O3 C3 1.151(6) .
O4 C4 1.144(5) .
O5 C5 1.135(5) .
O6 C6 1.149(6) .
O7 C7 1.138(6) .
O8 C8 1.147(5) .
O9 C9 1.149(6) .
O10 C10 1.141(5) .
O11 C11 1.142(5) .
O12 C12 1.145(6) .
O13 C13 1.143(5) .
O14 C14 1.147(5) .
O15 C15 1.145(5) .
O16 C16 1.146(5) .
O17 C17 1.142(5) .
O18 C18 1.142(5) .
O19 C19 1.144(5) .
O20 C20 1.146(5) .
O21 C21 1.140(6) .
O22 C22 1.141(5) .
O23 C23 1.142(5) .
O24 C24 1.135(5) .
C25 C26 1.528(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.531(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.530(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.527(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C35 C36 1.525(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.391(6) .
C37 C38 1.409(6) .
C38 C39 1.384(6) .
C38 H38 0.9500 .
C39 C40 1.379(7) .
C39 H39 0.9500 .
C40 C41 1.387(7) .
C40 H40 0.9500 .
C41 C42 1.394(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.393(6) .
C43 C48 1.397(5) .
C44 C45 1.395(6) .
C44 H44 0.9500 .
C45 C46 1.388(6) .
C45 H45 0.9500 .
C46 C47 1.388(7) .
C46 H46 0.9500 .
C47 C48 1.390(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.385(6) .
C49 C54 1.400(5) .
C50 C51 1.397(6) .
C50 H50 0.9500 .
C51 C52 1.380(7) .
C51 H51 0.9500 .
C52 C53 1.391(7) .
C52 H52 0.9500 .
C53 C54 1.378(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.398(6) .
C55 C60 1.399(6) .
C56 C57 1.393(6) .
C56 H56 0.9500 .
C57 C58 1.384(7) .
C57 H57 0.9500 .
C58 C59 1.389(6) .
C58 H58 0.9500 .
C59 C60 1.387(6) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.535(5) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.384(6) .
C63 C68 1.385(6) .
C64 C65 1.393(6) .
C64 H64 0.9500 .
C65 C66 1.368(7) .
C65 H65 0.9500 .
C66 C67 1.386(8) .
C66 H66 0.9500 .
C67 C68 1.381(7) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.391(6) .
C69 C74 1.392(6) .
C70 C71 1.406(6) .
C70 H70 0.9500 .
C71 C72 1.374(8) .
C71 H71 0.9500 .
C72 C73 1.372(8) .
C72 H72 0.9500 .
C73 C74 1.395(6) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C80 1.381(6) .
C75 C76 1.384(6) .
C76 C77 1.380(6) .
C76 H76 0.9500 .
C77 C78 1.372(6) .
C77 H77 0.9500 .
C78 C79 1.369(7) .
C78 H78 0.9500 .
C79 C80 1.393(6) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C86 1.387(6) .
C81 C82 1.402(6) .
C82 C83 1.389(7) .
C82 H82 0.9500 .
C83 C84 1.360(8) .
C83 H83 0.9500 .
C84 C85 1.368(8) .
C84 H84 0.9500 .
C85 C86 1.389(7) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87 1.0000 .
C88 H88 1.0000 .
C89 H89 1.0000 .
C90 C91 1.550(11) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.448(10) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.516(9) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.495(11) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.481(11) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.512(9) .
C96 C96 1.557(13) 3_566
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.520(10) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
Cl10 C99 1.720(9) .
Cl11 C99 1.716(9) .
Cl12 C99 1.696(9) .
C99 H99 1.0000 .
Cl13 C100 1.658(10) .
Cl14 C100 1.695(10) .
Cl15 C100 1.716(10) .
C100 H100 1.0000 .
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
C25 Se1 Fe1 C2 7.3(2) .
Fe2 Se1 Fe1 C2 -98.70(16) .
C25 Se1 Fe1 C1 103.2(3) .
Fe2 Se1 Fe1 C1 -2.8(2) .
C25 Se1 Fe1 C3 -88.0(2) .
Fe2 Se1 Fe1 C3 166.01(16) .
C25 Se1 Fe1 S1 -174.32(14) .
Fe2 Se1 Fe1 S1 79.67(3) .
C25 Se1 Fe1 Fe2 106.01(14) .
C25 Se1 Fe2 C4 -128.6(4) .
Fe1 Se1 Fe2 C4 -22.2(4) .
C25 Se1 Fe2 C6 79.06(19) .
Fe1 Se1 Fe2 C6 -174.53(13) .
C25 Se1 Fe2 C5 -15.29(19) .
Fe1 Se1 Fe2 C5 91.13(14) .
C25 Se1 Fe2 C31 173.05(18) .
Fe1 Se1 Fe2 C31 -80.54(12) .
C25 Se1 Fe2 Fe1 -106.41(13) .
C2 Fe1 Fe2 C4 -101.3(2) .
C1 Fe1 Fe2 C4 -10.3(2) .
C3 Fe1 Fe2 C4 120.3(5) .
S1 Fe1 Fe2 C4 84.47(14) .
Se1 Fe1 Fe2 C4 171.31(14) .
C2 Fe1 Fe2 C6 99.9(3) .
C1 Fe1 Fe2 C6 -169.1(3) .
C3 Fe1 Fe2 C6 -38.5(6) .
S1 Fe1 Fe2 C6 -74.3(3) .
Se1 Fe1 Fe2 C6 12.6(3) .
C2 Fe1 Fe2 C5 -4.5(2) .
C1 Fe1 Fe2 C5 86.48(19) .
C3 Fe1 Fe2 C5 -142.9(5) .
S1 Fe1 Fe2 C5 -178.73(14) .
Se1 Fe1 Fe2 C5 -91.89(14) .
C2 Fe1 Fe2 C31 176.37(18) .
C1 Fe1 Fe2 C31 -92.63(18) .
C3 Fe1 Fe2 C31 38.0(5) .
S1 Fe1 Fe2 C31 2.16(11) .
Se1 Fe1 Fe2 C31 88.99(11) .
C2 Fe1 Fe2 Se1 87.38(15) .
C1 Fe1 Fe2 Se1 178.38(14) .
C3 Fe1 Fe2 Se1 -51.0(5) .
S1 Fe1 Fe2 Se1 -86.83(3) .
C27 Se2 Fe3 C9 -85.7(2) .
Fe4 Se2 Fe3 C9 169.29(16) .
C27 Se2 Fe3 C8 9.8(2) .
Fe4 Se2 Fe3 C8 -95.17(14) .
C27 Se2 Fe3 C7 113.6(3) .
Fe4 Se2 Fe3 C7 8.6(3) .
C27 Se2 Fe3 S3 -175.93(14) .
Fe4 Se2 Fe3 S3 79.08(3) .
C27 Se2 Fe3 Fe4 104.99(14) .
C27 Se2 Fe4 C10 -119.7(3) .
Fe3 Se2 Fe4 C10 -13.9(3) .
C27 Se2 Fe4 C12 82.03(19) .
Fe3 Se2 Fe4 C12 -172.21(14) .
C27 Se2 Fe4 C11 -13.35(19) .
Fe3 Se2 Fe4 C11 92.41(14) .
C27 Se2 Fe4 C32 173.43(17) .
Fe3 Se2 Fe4 C32 -80.81(12) .
C27 Se2 Fe4 Fe3 -105.76(13) .
C9 Fe3 Fe4 C10 139.8(5) .
C8 Fe3 Fe4 C10 -95.37(19) .
C7 Fe3 Fe4 C10 -1.5(2) .
S3 Fe3 Fe4 C10 86.12(14) .
Se2 Fe3 Fe4 C10 174.00(14) .
C9 Fe3 Fe4 C12 -13.7(6) .
C8 Fe3 Fe4 C12 111.1(4) .
C7 Fe3 Fe4 C12 -155.0(4) .
S3 Fe3 Fe4 C12 -67.4(4) .
Se2 Fe3 Fe4 C12 20.5(4) .
C9 Fe3 Fe4 C11 -125.4(5) .
C8 Fe3 Fe4 C11 -0.58(19) .
C7 Fe3 Fe4 C11 93.31(19) .
S3 Fe3 Fe4 C11 -179.10(13) .
Se2 Fe3 Fe4 C11 -91.21(13) .
C9 Fe3 Fe4 C32 54.6(5) .
C8 Fe3 Fe4 C32 179.34(18) .
C7 Fe3 Fe4 C32 -86.77(18) .
S3 Fe3 Fe4 C32 0.83(11) .
Se2 Fe3 Fe4 C32 88.71(11) .
C9 Fe3 Fe4 Se2 -34.2(5) .
C8 Fe3 Fe4 Se2 90.63(14) .
C7 Fe3 Fe4 Se2 -175.48(15) .
S3 Fe3 Fe4 Se2 -87.88(3) .
C28 Se3 Fe5 C14 5.8(2) .
Fe6 Se3 Fe5 C14 -98.13(15) .
C28 Se3 Fe5 C13 105.8(3) .
Fe6 Se3 Fe5 C13 1.9(3) .
C28 Se3 Fe5 C15 -91.03(19) .
Fe6 Se3 Fe5 C15 165.07(15) .
C28 Se3 Fe5 S5 -179.79(13) .
Fe6 Se3 Fe5 S5 76.31(3) .
C28 Se3 Fe5 Fe6 103.90(13) .
C28 Se3 Fe6 C16 -117.0(3) .
Fe5 Se3 Fe6 C16 -12.7(3) .
C28 Se3 Fe6 C18 83.85(19) .
Fe5 Se3 Fe6 C18 -171.89(14) .
C28 Se3 Fe6 C17 -12.7(2) .
Fe5 Se3 Fe6 C17 91.60(15) .
C28 Se3 Fe6 C33 175.59(17) .
Fe5 Se3 Fe6 C33 -80.15(12) .
C28 Se3 Fe6 Fe5 -104.26(13) .
C14 Fe5 Fe6 C16 -97.4(2) .
C13 Fe5 Fe6 C16 -5.1(2) .
C15 Fe5 Fe6 C16 137.3(4) .
S5 Fe5 Fe6 C16 82.12(15) .
Se3 Fe5 Fe6 C16 173.93(15) .
C14 Fe5 Fe6 C18 109.1(4) .
C13 Fe5 Fe6 C18 -158.6(4) .
C15 Fe5 Fe6 C18 -16.2(5) .
S5 Fe5 Fe6 C18 -71.4(3) .
Se3 Fe5 Fe6 C18 20.4(3) .
C14 Fe5 Fe6 C17 -2.87(19) .
C13 Fe5 Fe6 C17 89.37(19) .
C15 Fe5 Fe6 C17 -128.2(4) .
S5 Fe5 Fe6 C17 176.61(13) .
Se3 Fe5 Fe6 C17 -91.58(13) .
C14 Fe5 Fe6 C33 179.07(17) .
C13 Fe5 Fe6 C33 -88.69(17) .
C15 Fe5 Fe6 C33 53.8(4) .
S5 Fe5 Fe6 C33 -1.44(11) .
Se3 Fe5 Fe6 C33 90.37(11) .
C14 Fe5 Fe6 Se3 88.70(13) .
C13 Fe5 Fe6 Se3 -179.06(14) .
C15 Fe5 Fe6 Se3 -36.6(3) .
S5 Fe5 Fe6 Se3 -91.81(3) .
C30 Se4 Fe7 C20 112.0(3) .
Fe8 Se4 Fe7 C20 6.8(3) .
C30 Se4 Fe7 C19 10.1(2) .
Fe8 Se4 Fe7 C19 -95.14(15) .
C30 Se4 Fe7 C21 -87.9(2) .
Fe8 Se4 Fe7 C21 166.90(15) .
C30 Se4 Fe7 S7 -176.83(14) .
Fe8 Se4 Fe7 S7 77.94(3) .
C30 Se4 Fe7 Fe8 105.23(14) .
C30 Se4 Fe8 C23 -125.6(4) .
Fe7 Se4 Fe8 C23 -20.0(3) .
C30 Se4 Fe8 C24 82.61(19) .
Fe7 Se4 Fe8 C24 -171.83(13) .
C30 Se4 Fe8 C22 -13.4(2) .
Fe7 Se4 Fe8 C22 92.18(14) .
C30 Se4 Fe8 C34 175.07(18) .
Fe7 Se4 Fe8 C34 -79.38(12) .
C30 Se4 Fe8 Fe7 -105.55(14) .
C20 Fe7 Fe8 C23 -4.44(19) .
C19 Fe7 Fe8 C23 -98.34(19) .
C21 Fe7 Fe8 C23 134.3(4) .
S7 Fe7 Fe8 C23 82.76(14) .
Se4 Fe7 Fe8 C23 172.24(14) .
C20 Fe7 Fe8 C24 -157.9(3) .
C19 Fe7 Fe8 C24 108.2(3) .
C21 Fe7 Fe8 C24 -19.2(5) .
S7 Fe7 Fe8 C24 -70.7(3) .
Se4 Fe7 Fe8 C24 18.8(3) .
C20 Fe7 Fe8 C22 90.65(19) .
C19 Fe7 Fe8 C22 -3.26(19) .
C21 Fe7 Fe8 C22 -130.7(4) .
S7 Fe7 Fe8 C22 177.84(13) .
Se4 Fe7 Fe8 C22 -92.68(13) .
C20 Fe7 Fe8 C34 -85.67(17) .
C19 Fe7 Fe8 C34 -179.58(17) .
C21 Fe7 Fe8 C34 53.0(4) .
S7 Fe7 Fe8 C34 1.52(11) .
Se4 Fe7 Fe8 C34 91.01(11) .
C20 Fe7 Fe8 Se4 -176.68(14) .
C19 Fe7 Fe8 Se4 89.42(13) .
C21 Fe7 Fe8 Se4 -38.0(4) .
S7 Fe7 Fe8 Se4 -89.49(3) .
C2 Fe1 S1 C31 -48.5(12) .
C1 Fe1 S1 C31 84.0(2) .
C3 Fe1 S1 C31 -172.8(2) .
Se1 Fe1 S1 C31 -60.37(13) .
Fe2 Fe1 S1 C31 -2.48(13) .
P2 Ni1 S2 C31 173.9(6) .
P1 Ni1 S2 C31 93.67(14) .
S6 Ni1 S2 C31 -82.12(14) .
C9 Fe3 S3 C32 -166.2(2) .
C8 Fe3 S3 C32 -11.8(11) .
C7 Fe3 S3 C32 91.8(2) .
Se2 Fe3 S3 C32 -58.56(13) .
Fe4 Fe3 S3 C32 -0.95(13) .
P4 Ni2 S4 C32 -23.3(8) .
P3 Ni2 S4 C32 95.58(13) .
S8 Ni2 S4 C32 -85.99(13) .
C14 Fe5 S5 C33 6.2(12) .
C13 Fe5 S5 C33 97.75(19) .
C15 Fe5 S5 C33 -158.17(19) .
Se3 Fe5 S5 C33 -54.58(13) .
Fe6 Fe5 S5 C33 1.66(13) .
P2 Ni1 S6 C33 99.85(13) .
P1 Ni1 S6 C33 172.7(5) .
S2 Ni1 S6 C33 -75.96(13) .
C20 Fe7 S7 C34 93.96(18) .
C19 Fe7 S7 C34 -8.7(9) .
C21 Fe7 S7 C34 -165.77(18) .
Se4 Fe7 S7 C34 -58.57(13) .
Fe8 Fe7 S7 C34 -1.75(12) .
P4 Ni2 S8 C34 114.43(13) .
P3 Ni2 S8 C34 67.5(12) .
S4 Ni2 S8 C34 -68.59(13) .
P2 Ni1 P1 C43 122.68(15) .
S2 Ni1 P1 C43 -61.58(15) .
S6 Ni1 P1 C43 49.6(6) .
P2 Ni1 P1 C37 -111.87(14) .
S2 Ni1 P1 C37 63.86(14) .
S6 Ni1 P1 C37 175.1(5) .
P2 Ni1 P1 C35 3.36(14) .
S2 Ni1 P1 C35 179.10(14) .
S6 Ni1 P1 C35 -69.7(6) .
P1 Ni1 P2 C55 143.63(17) .
S2 Ni1 P2 C55 63.2(6) .
S6 Ni1 P2 C55 -40.70(17) .
P1 Ni1 P2 C49 -89.86(14) .
S2 Ni1 P2 C49 -170.3(6) .
S6 Ni1 P2 C49 85.82(14) .
P1 Ni1 P2 C36 22.04(14) .
S2 Ni1 P2 C36 -58.4(6) .
S6 Ni1 P2 C36 -162.28(14) .
P4 Ni2 P3 C69 137.04(18) .
S8 Ni2 P3 C69 -176(29) .
S4 Ni2 P3 C69 -39.99(18) .
P4 Ni2 P3 C63 -97.55(14) .
S8 Ni2 P3 C63 -50.5(12) .
S4 Ni2 P3 C63 85.42(14) .
P4 Ni2 P3 C61 14.08(14) .
S8 Ni2 P3 C61 61.1(12) .
S4 Ni2 P3 C61 -162.95(14) .
P3 Ni2 P4 C81 -103.11(15) .
S8 Ni2 P4 C81 78.54(15) .
S4 Ni2 P4 C81 15.9(8) .
P3 Ni2 P4 C75 131.50(16) .
S8 Ni2 P4 C75 -46.84(16) .
S4 Ni2 P4 C75 -109.5(8) .
P3 Ni2 P4 C62 12.59(14) .
S8 Ni2 P4 C62 -165.76(14) .
S4 Ni2 P4 C62 131.6(7) .
C2 Fe1 C1 O1 2(6) .
C3 Fe1 C1 O1 96(6) .
S1 Fe1 C1 O1 -172(6) .
Se1 Fe1 C1 O1 -94(6) .
Fe2 Fe1 C1 O1 -97(6) .
C1 Fe1 C2 O2 126(13) .
C3 Fe1 C2 O2 22(13) .
S1 Fe1 C2 O2 -102(13) .
Se1 Fe1 C2 O2 -90(13) .
Fe2 Fe1 C2 O2 -147(13) .
C2 Fe1 C3 O3 81(11) .
C1 Fe1 C3 O3 -11(11) .
S1 Fe1 C3 O3 -106(11) .
Se1 Fe1 C3 O3 175(100) .
Fe2 Fe1 C3 O3 -140(11) .
C6 Fe2 C4 O4 59(8) .
C5 Fe2 C4 O4 154(8) .
C31 Fe2 C4 O4 -35(8) .
Se1 Fe2 C4 O4 -93(8) .
Fe1 Fe2 C4 O4 -112(8) .
C4 Fe2 C5 O5 -121(40) .
C6 Fe2 C5 O5 -19(40) .
C31 Fe2 C5 O5 141(39) .
Se1 Fe2 C5 O5 80(40) .
Fe1 Fe2 C5 O5 136(40) .
C4 Fe2 C6 O6 126(11) .
C5 Fe2 C6 O6 29(11) .
C31 Fe2 C6 O6 -148(11) .
Se1 Fe2 C6 O6 -65(11) .
Fe1 Fe2 C6 O6 -75(11) .
C9 Fe3 C7 O7 59(96) .
C8 Fe3 C7 O7 -36(95) .
S3 Fe3 C7 O7 151(100) .
Se2 Fe3 C7 O7 -140(100) .
Fe4 Fe3 C7 O7 -133(100) .
C9 Fe3 C8 O8 19(12) .
C7 Fe3 C8 O8 122(12) .
S3 Fe3 C8 O8 -135(11) .
Se2 Fe3 C8 O8 -89(12) .
Fe4 Fe3 C8 O8 -146(12) .
C8 Fe3 C9 O9 75(11) .
C7 Fe3 C9 O9 -19(11) .
S3 Fe3 C9 O9 -108(11) .
Se2 Fe3 C9 O9 171(100) .
Fe4 Fe3 C9 O9 -160(11) .
C12 Fe4 C10 O10 28(28) .
C11 Fe4 C10 O10 123(28) .
C32 Fe4 C10 O10 -65(28) .
Se2 Fe4 C10 O10 -131(27) .
Fe3 Fe4 C10 O10 -142(28) .
C10 Fe4 C11 O11 -47(14) .
C12 Fe4 C11 O11 54(14) .
C32 Fe4 C11 O11 -148(13) .
Se2 Fe4 C11 O11 157(14) .
Fe3 Fe4 C11 O11 -147(14) .
C10 Fe4 C12 O12 14(13) .
C11 Fe4 C12 O12 -81(13) .
C32 Fe4 C12 O12 102(13) .
Se2 Fe4 C12 O12 -176(100) .
Fe3 Fe4 C12 O12 167(13) .
C14 Fe5 C13 O13 -20(34) .
C15 Fe5 C13 O13 76(34) .
S5 Fe5 C13 O13 167(100) .
Se3 Fe5 C13 O13 -120(34) .
Fe6 Fe5 C13 O13 -119(34) .
C13 Fe5 C14 O14 88(10) .
C15 Fe5 C14 O14 -16(10) .
S5 Fe5 C14 O14 179(100) .
Se3 Fe5 C14 O14 -120(10) .
Fe6 Fe5 C14 O14 -176(100) .
C14 Fe5 C15 O15 -179(100) .
C13 Fe5 C15 O15 88(14) .
S5 Fe5 C15 O15 0(14) .
Se3 Fe5 C15 O15 -83(14) .
Fe6 Fe5 C15 O15 -53(14) .
C18 Fe6 C16 O16 107(16) .
C17 Fe6 C16 O16 -156(16) .
C33 Fe6 C16 O16 15(16) .
Se3 Fe6 C16 O16 -52(16) .
Fe5 Fe6 C16 O16 -63(16) .
C16 Fe6 C17 O17 -46(64) .
C18 Fe6 C17 O17 59(64) .
C33 Fe6 C17 O17 -130(100) .
Se3 Fe6 C17 O17 161(100) .
Fe5 Fe6 C17 O17 -143(100) .
C16 Fe6 C18 O18 -178(100) .
C17 Fe6 C18 O18 86(14) .
C33 Fe6 C18 O18 -93(14) .
Se3 Fe6 C18 O18 -8(14) .
Fe5 Fe6 C18 O18 -26(14) .
C20 Fe7 C19 O19 -72(52) .
C21 Fe7 C19 O19 -173(100) .
S7 Fe7 C19 O19 30(52) .
Se4 Fe7 C19 O19 79(52) .
Fe8 Fe7 C19 O19 23(52) .
C19 Fe7 C20 O20 -88(16) .
C21 Fe7 C20 O20 10(16) .
S7 Fe7 C20 O20 101(16) .
Se4 Fe7 C20 O20 170(100) .
Fe8 Fe7 C20 O20 176(100) .
C20 Fe7 C21 O21 2(8) .
C19 Fe7 C21 O21 97(8) .
S7 Fe7 C21 O21 -87(8) .
Se4 Fe7 C21 O21 -168(8) .
Fe8 Fe7 C21 O21 -136(8) .
C23 Fe8 C22 O22 -15(10) .
C24 Fe8 C22 O22 86(10) .
C34 Fe8 C22 O22 -93(10) .
Se4 Fe8 C22 O22 -174(100) .
Fe7 Fe8 C22 O22 -118(10) .
C24 Fe8 C23 O23 64(10) .
C22 Fe8 C23 O23 160(10) .
C34 Fe8 C23 O23 -29(10) .
Se4 Fe8 C23 O23 -88(10) .
Fe7 Fe8 C23 O23 -105(10) .
C23 Fe8 C24 O24 104(34) .
C22 Fe8 C24 O24 9(34) .
C34 Fe8 C24 O24 -171(100) .
Se4 Fe8 C24 O24 -86(34) .
Fe7 Fe8 C24 O24 -102(34) .
Fe1 Se1 C25 C26 -153.0(3) .
Fe2 Se1 C25 C26 -78.6(3) .
Se1 C25 C26 C27 -164.9(3) .
C25 C26 C27 Se2 -166.3(3) .
Fe3 Se2 C27 C26 -145.0(3) .
Fe4 Se2 C27 C26 -71.4(3) .
Fe6 Se3 C28 C29 166.9(2) .
Fe5 Se3 C28 C29 93.3(3) .
Se3 C28 C29 C30 76.3(4) .
C28 C29 C30 Se4 73.4(4) .
Fe7 Se4 C30 C29 97.1(3) .
Fe8 Se4 C30 C29 171.3(2) .
Ni1 S2 C31 S1 -16.3(3) .
Ni1 S2 C31 Fe2 163.08(19) .
Fe1 S1 C31 S2 -177.1(2) .
Fe1 S1 C31 Fe2 3.47(18) .
C4 Fe2 C31 S2 73.2(3) .
C6 Fe2 C31 S2 -27.5(3) .
C5 Fe2 C31 S2 172.1(9) .
Se1 Fe2 C31 S2 -126.3(2) .
Fe1 Fe2 C31 S2 177.5(3) .
C4 Fe2 C31 S1 -107.3(2) .
C6 Fe2 C31 S1 151.9(2) .
C5 Fe2 C31 S1 -8.5(12) .
Se1 Fe2 C31 S1 53.20(18) .
Fe1 Fe2 C31 S1 -3.09(16) .
Ni2 S4 C32 S3 -17.7(2) .
Ni2 S4 C32 Fe4 155.4(2) .
Fe3 S3 C32 S4 175.5(2) .
Fe3 S3 C32 Fe4 1.32(18) .
C10 Fe4 C32 S4 85.2(3) .
C12 Fe4 C32 S4 -15.1(3) .
C11 Fe4 C32 S4 -174.0(11) .
Se2 Fe4 C32 S4 -118.0(3) .
Fe3 Fe4 C32 S4 -174.6(3) .
C10 Fe4 C32 S3 -101.4(2) .
C12 Fe4 C32 S3 158.3(2) .
C11 Fe4 C32 S3 -0.6(13) .
Se2 Fe4 C32 S3 55.44(17) .
Fe3 Fe4 C32 S3 -1.17(16) .
Fe5 S5 C33 S6 177.0(2) .
Fe5 S5 C33 Fe6 -2.33(18) .
Ni1 S6 C33 S5 -8.8(2) .
Ni1 S6 C33 Fe6 170.4(2) .
C16 Fe6 C33 S5 -95.5(2) .
C18 Fe6 C33 S5 160.2(2) .
C17 Fe6 C33 S5 -10.7(12) .
Se3 Fe6 C33 S5 58.26(17) .
Fe5 Fe6 C33 S5 2.05(16) .
C16 Fe6 C33 S6 85.2(3) .
C18 Fe6 C33 S6 -19.1(3) .
C17 Fe6 C33 S6 170.0(9) .
Se3 Fe6 C33 S6 -121.0(3) .
Fe5 Fe6 C33 S6 -177.2(3) .
Ni2 S8 C34 S7 -7.6(3) .
Ni2 S8 C34 Fe8 173.26(18) .
Fe7 S7 C34 S8 -176.8(2) .
Fe7 S7 C34 Fe8 2.46(17) .
C23 Fe8 C34 S8 72.7(3) .
C24 Fe8 C34 S8 -27.4(3) .
C22 Fe8 C34 S8 151.4(11) .
Se4 Fe8 C34 S8 -126.7(2) .
Fe7 Fe8 C34 S8 177.0(2) .
C23 Fe8 C34 S7 -106.6(2) .
C24 Fe8 C34 S7 153.3(2) .
C22 Fe8 C34 S7 -27.8(13) .
Se4 Fe8 C34 S7 54.04(17) .
Fe7 Fe8 C34 S7 -2.17(15) .
C43 P1 C35 C36 -160.6(3) .
C37 P1 C35 C36 88.9(3) .
Ni1 P1 C35 C36 -33.9(3) .
P1 C35 C36 P2 51.3(3) .
C55 P2 C36 C35 178.2(3) .
C49 P2 C36 C35 68.4(3) .
Ni1 P2 C36 C35 -48.9(3) .
C43 P1 C37 C42 129.5(3) .
C35 P1 C37 C42 -120.2(3) .
Ni1 P1 C37 C42 -1.9(4) .
C43 P1 C37 C38 -53.3(4) .
C35 P1 C37 C38 57.0(4) .
Ni1 P1 C37 C38 175.3(3) .
C42 C37 C38 C39 0.5(6) .
P1 C37 C38 C39 -176.8(3) .
C37 C38 C39 C40 0.0(6) .
C38 C39 C40 C41 -1.0(7) .
C39 C40 C41 C42 1.4(7) .
C38 C37 C42 C41 -0.1(6) .
P1 C37 C42 C41 177.1(3) .
C40 C41 C42 C37 -0.8(6) .
C37 P1 C43 C44 152.8(3) .
C35 P1 C43 C44 44.0(4) .
Ni1 P1 C43 C44 -77.1(3) .
C37 P1 C43 C48 -31.2(4) .
C35 P1 C43 C48 -140.0(3) .
Ni1 P1 C43 C48 98.9(3) .
C48 C43 C44 C45 1.9(6) .
P1 C43 C44 C45 177.9(3) .
C43 C44 C45 C46 -1.9(7) .
C44 C45 C46 C47 0.9(7) .
C45 C46 C47 C48 0.3(7) .
C46 C47 C48 C43 -0.4(6) .
C44 C43 C48 C47 -0.7(6) .
P1 C43 C48 C47 -176.7(3) .
C55 P2 C49 C50 121.0(4) .
C36 P2 C49 C50 -129.0(4) .
Ni1 P2 C49 C50 -15.3(4) .
C55 P2 C49 C54 -60.0(4) .
C36 P2 C49 C54 49.9(4) .
Ni1 P2 C49 C54 163.7(3) .
C54 C49 C50 C51 -0.1(7) .
P2 C49 C50 C51 178.9(4) .
C49 C50 C51 C52 0.0(8) .
C50 C51 C52 C53 -0.6(8) .
C51 C52 C53 C54 1.3(8) .
C52 C53 C54 C49 -1.4(7) .
C50 C49 C54 C53 0.8(6) .
P2 C49 C54 C53 -178.2(3) .
C49 P2 C55 C56 -22.7(4) .
C36 P2 C55 C56 -131.4(3) .
Ni1 P2 C55 C56 106.5(3) .
C49 P2 C55 C60 154.6(3) .
C36 P2 C55 C60 45.9(4) .
Ni1 P2 C55 C60 -76.3(3) .
C60 C55 C56 C57 -0.9(6) .
P2 C55 C56 C57 176.4(3) .
C55 C56 C57 C58 0.2(7) .
C56 C57 C58 C59 0.1(7) .
C57 C58 C59 C60 0.1(7) .
C58 C59 C60 C55 -0.8(6) .
C56 C55 C60 C59 1.2(6) .
P2 C55 C60 C59 -176.1(3) .
C69 P3 C61 C62 -175.1(3) .
C63 P3 C61 C62 74.6(3) .
Ni2 P3 C61 C62 -43.3(3) .
P3 C61 C62 P4 53.8(3) .
C81 P4 C62 C61 77.8(3) .
C75 P4 C62 C61 -171.2(3) .
Ni2 P4 C62 C61 -42.8(3) .
C69 P3 C63 C64 136.2(4) .
C61 P3 C63 C64 -112.4(4) .
Ni2 P3 C63 C64 2.1(4) .
C69 P3 C63 C68 -46.8(4) .
C61 P3 C63 C68 64.7(4) .
Ni2 P3 C63 C68 179.2(3) .
C68 C63 C64 C65 -0.5(7) .
P3 C63 C64 C65 176.6(4) .
C63 C64 C65 C66 0.4(8) .
C64 C65 C66 C67 -0.2(8) .
C65 C66 C67 C68 0.0(9) .
C66 C67 C68 C63 0.0(9) .
C64 C63 C68 C67 0.3(8) .
P3 C63 C68 C67 -176.8(4) .
C63 P3 C69 C70 124.9(4) .
C61 P3 C69 C70 16.5(4) .
Ni2 P3 C69 C70 -106.7(4) .
C63 P3 C69 C74 -57.3(4) .
C61 P3 C69 C74 -165.8(3) .
Ni2 P3 C69 C74 71.1(3) .
C74 C69 C70 C71 -0.1(7) .
P3 C69 C70 C71 177.7(4) .
C69 C70 C71 C72 -1.1(7) .
C70 C71 C72 C73 1.1(8) .
C71 C72 C73 C74 0.0(8) .
C70 C69 C74 C73 1.2(6) .
P3 C69 C74 C73 -176.6(3) .
C72 C73 C74 C69 -1.2(7) .
C81 P4 C75 C80 13.9(4) .
C62 P4 C75 C80 -97.0(4) .
Ni2 P4 C75 C80 142.8(4) .
C81 P4 C75 C76 -168.1(4) .
C62 P4 C75 C76 81.0(4) .
Ni2 P4 C75 C76 -39.2(4) .
C80 C75 C76 C77 2.1(7) .
P4 C75 C76 C77 -175.9(4) .
C75 C76 C77 C78 -0.3(7) .
C76 C77 C78 C79 -1.5(8) .
C77 C78 C79 C80 1.4(9) .
C76 C75 C80 C79 -2.2(8) .
P4 C75 C80 C79 175.9(5) .
C78 C79 C80 C75 0.4(10) .
C75 P4 C81 C86 96.9(4) .
C62 P4 C81 C86 -152.8(4) .
Ni2 P4 C81 C86 -35.9(4) .
C75 P4 C81 C82 -82.0(4) .
C62 P4 C81 C82 28.3(4) .
Ni2 P4 C81 C82 145.2(4) .
C86 C81 C82 C83 -2.4(8) .
P4 C81 C82 C83 176.5(4) .
C81 C82 C83 C84 1.0(9) .
C82 C83 C84 C85 0.7(9) .
C83 C84 C85 C86 -0.9(9) .
C82 C81 C86 C85 2.2(8) .
P4 C81 C86 C85 -176.7(4) .
C84 C85 C86 C81 -0.5(9) .
C90 C91 C92 C93 -174.2(6) .
C91 C92 C93 C94 174.7(6) .
C92 C93 C94 C95 -174.7(6) .
C96 C96 C97 C98 176.2(7) 3_566
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 0.500 1.000 0.000 221 52 ' '
2 0.889 0.312 0.045 7 0 ' '
3 0.500 0.500 0.500 221 52 ' '
4 0.111 0.812 0.455 7 0 ' '
5 0.889 0.187 0.545 7 0 ' '
6 0.111 0.687 0.955 7 0 ' '
