#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303579.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_4303579
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'Mohamed C. Shaw'
'P. Chandrasekaran'
'Dino Villagrán'
'Thomas G. Gray'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
Synthesis, Structures, and Properties of 1,2,4,5-Benzenetetrathiolate
Linked Group 10 Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10591
_journal_page_last               10607
_journal_paper_doi               10.1021/ic901257s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C58 H98 Ni2 P4 S4, C32 H12 B F24, C6 H5 Cl'
_chemical_formula_sum            'C96 H115 B Cl F24 Ni2 P4 S4'
_chemical_formula_weight         2140.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.047(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.915(9)
_cell_length_b                   14.480(4)
_cell_length_c                   51.176(14)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.33
_cell_volume                     23555(11)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008b)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            100748
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.165
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         26373
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                16441
_reflns_number_total             26373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901257s_si_001_14.cif
_cod_data_source_block           jpd262_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        23554(11)
_cod_database_code               4303579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.081687(14) 1.07116(3) 0.128390(9) 0.02069(11) Uani 1 1 d . . .
Ni2 Ni 0.134132(15) 0.82241(3) 0.282068(9) 0.02379(12) Uani 1 1 d . . .
S1 S 0.12358(3) 0.96264(6) 0.148028(18) 0.0248(2) Uani 1 1 d . . .
S2 S 0.06613(3) 1.10777(6) 0.165919(18) 0.0249(2) Uani 1 1 d . . .
S3 S 0.15985(3) 0.80778(7) 0.247398(19) 0.0313(2) Uani 1 1 d . . .
S4 S 0.09525(3) 0.93882(7) 0.263831(19) 0.0296(2) Uani 1 1 d . . .
P1 P 0.08675(3) 1.02049(6) 0.089352(18) 0.0223(2) Uani 1 1 d . . .
P2 P 0.04832(3) 1.19113(6) 0.107826(19) 0.0223(2) Uani 1 1 d . . .
P3 P 0.16449(3) 0.69441(7) 0.298628(19) 0.0239(2) Uani 1 1 d . . .
P4 P 0.11759(3) 0.84502(7) 0.319951(18) 0.0231(2) Uani 1 1 d . . .
C1 C 0.11830(11) 0.9601(2) 0.18044(7) 0.0217(7) Uani 1 1 d . . .
C2 C 0.09144(11) 1.0250(2) 0.18871(7) 0.0220(7) Uani 1 1 d . . .
C3 C 0.13374(11) 0.8890(3) 0.22464(7) 0.0237(8) Uani 1 1 d . . .
C4 C 0.10523(11) 0.9515(3) 0.23250(7) 0.0250(8) Uani 1 1 d . . .
C5 C 0.13968(11) 0.8946(2) 0.19891(7) 0.0238(8) Uani 1 1 d . . .
H5 H 0.1586 0.8532 0.1937 0.029 Uiso 1 1 calc R . .
C6 C 0.08522(11) 1.0199(3) 0.21450(7) 0.0255(8) Uani 1 1 d . . .
H6 H 0.0672 1.0630 0.2199 0.031 Uiso 1 1 calc R . .
C7 C 0.05313(11) 0.9189(3) 0.07651(8) 0.0262(8) Uani 1 1 d . . .
H7 H 0.0570 0.9043 0.0582 0.031 Uiso 1 1 calc R . .
C8 C 0.00647(12) 0.9391(3) 0.07269(8) 0.0308(9) Uani 1 1 d . . .
H8A H -0.0019 0.9923 0.0603 0.037 Uiso 1 1 calc R . .
H8B H 0.0014 0.9557 0.0903 0.037 Uiso 1 1 calc R . .
C9 C -0.02023(13) 0.8551(3) 0.06100(9) 0.0370(10) Uani 1 1 d . . .
H9A H -0.0503 0.8691 0.0592 0.044 Uiso 1 1 calc R . .
H9B H -0.0168 0.8415 0.0427 0.044 Uiso 1 1 calc R . .
C10 C -0.00740(14) 0.7713(3) 0.07905(9) 0.0421(11) Uani 1 1 d . . .
H10A H -0.0125 0.7833 0.0970 0.050 Uiso 1 1 calc R . .
H10B H -0.0246 0.7174 0.0709 0.050 Uiso 1 1 calc R . .
C11 C 0.03865(14) 0.7504(3) 0.08243(11) 0.0505(13) Uani 1 1 d . . .
H11A H 0.0432 0.7333 0.0647 0.061 Uiso 1 1 calc R . .
H11B H 0.0469 0.6971 0.0948 0.061 Uiso 1 1 calc R . .
C12 C 0.06634(14) 0.8337(3) 0.09389(10) 0.0454(12) Uani 1 1 d . . .
H12A H 0.0642 0.8464 0.1125 0.054 Uiso 1 1 calc R . .
H12B H 0.0961 0.8191 0.0948 0.054 Uiso 1 1 calc R . .
C13 C 0.13944(11) 0.9858(3) 0.08753(8) 0.0284(8) Uani 1 1 d . . .
H13 H 0.1468 0.9290 0.0989 0.034 Uiso 1 1 calc R . .
C14 C 0.17256(11) 1.0585(3) 0.09981(8) 0.0310(9) Uani 1 1 d . . .
H14A H 0.1667 1.1159 0.0890 0.037 Uiso 1 1 calc R . .
H14B H 0.1711 1.0729 0.1185 0.037 Uiso 1 1 calc R . .
C15 C 0.21641(12) 1.0238(3) 0.10041(9) 0.0374(10) Uani 1 1 d . . .
H15A H 0.2230 0.9692 0.1124 0.045 Uiso 1 1 calc R . .
H15B H 0.2373 1.0725 0.1079 0.045 Uiso 1 1 calc R . .
C16 C 0.21974(14) 0.9978(4) 0.07214(10) 0.0496(12) Uani 1 1 d . . .
H16A H 0.2481 0.9722 0.0733 0.059 Uiso 1 1 calc R . .
H16B H 0.2161 1.0538 0.0607 0.059 Uiso 1 1 calc R . .
C17 C 0.18620(14) 0.9260(4) 0.05909(10) 0.0495(12) Uani 1 1 d . . .
H17A H 0.1877 0.9139 0.0403 0.059 Uiso 1 1 calc R . .
H17B H 0.1920 0.8673 0.0693 0.059 Uiso 1 1 calc R . .
C18 C 0.14197(13) 0.9597(3) 0.05878(8) 0.0389(10) Uani 1 1 d . . .
H18A H 0.1213 0.9104 0.0515 0.047 Uiso 1 1 calc R . .
H18B H 0.1348 1.0141 0.0468 0.047 Uiso 1 1 calc R . .
C19 C 0.07764(12) 1.3011(3) 0.11468(8) 0.0285(8) Uani 1 1 d . . .
H19 H 0.0582 1.3510 0.1053 0.034 Uiso 1 1 calc R . .
C20 C 0.09083(14) 1.3254(3) 0.14501(9) 0.0381(10) Uani 1 1 d . . .
H20A H 0.0657 1.3253 0.1523 0.046 Uiso 1 1 calc R . .
H20B H 0.1106 1.2781 0.1549 0.046 Uiso 1 1 calc R . .
C21 C 0.11178(16) 1.4202(3) 0.14949(11) 0.0522(13) Uani 1 1 d . . .
H21A H 0.0913 1.4682 0.1408 0.063 Uiso 1 1 calc R . .
H21B H 0.1210 1.4335 0.1691 0.063 Uiso 1 1 calc R . .
C22 C 0.14964(15) 1.4231(3) 0.13753(11) 0.0515(13) Uani 1 1 d . . .
H22A H 0.1620 1.4859 0.1398 0.062 Uiso 1 1 calc R . .
H22B H 0.1713 1.3793 0.1474 0.062 Uiso 1 1 calc R . .
C23 C 0.13708(14) 1.3980(3) 0.10778(11) 0.0477(12) Uani 1 1 d . . .
H23A H 0.1624 1.3979 0.1007 0.057 Uiso 1 1 calc R . .
H23B H 0.1173 1.4450 0.0976 0.057 Uiso 1 1 calc R . .
C24 C 0.11640(14) 1.3037(3) 0.10346(10) 0.0410(11) Uani 1 1 d . . .
H24A H 0.1368 1.2561 0.1126 0.049 Uiso 1 1 calc R . .
H24B H 0.1080 1.2893 0.0839 0.049 Uiso 1 1 calc R . .
C25 C -0.00244(11) 1.2177(2) 0.11480(7) 0.0240(8) Uani 1 1 d . . .
H25 H 0.0039 1.2415 0.1338 0.029 Uiso 1 1 calc R . .
C26 C -0.02939(11) 1.1302(2) 0.11371(8) 0.0257(8) Uani 1 1 d . . .
H26A H -0.0371 1.1054 0.0950 0.031 Uiso 1 1 calc R . .
H26B H -0.0130 1.0825 0.1258 0.031 Uiso 1 1 calc R . .
C27 C -0.06903(12) 1.1526(3) 0.12245(8) 0.0316(9) Uani 1 1 d . . .
H27A H -0.0613 1.1752 0.1413 0.038 Uiso 1 1 calc R . .
H27B H -0.0861 1.0959 0.1217 0.038 Uiso 1 1 calc R . .
C28 C -0.09497(12) 1.2262(3) 0.10396(9) 0.0350(10) Uani 1 1 d . . .
H28A H -0.1045 1.2019 0.0853 0.042 Uiso 1 1 calc R . .
H28B H -0.1201 1.2417 0.1103 0.042 Uiso 1 1 calc R . .
C29 C -0.06871(13) 1.3120(3) 0.10415(11) 0.0438(11) Uani 1 1 d . . .
H29A H -0.0621 1.3398 0.1224 0.053 Uiso 1 1 calc R . .
H29B H -0.0853 1.3575 0.0913 0.053 Uiso 1 1 calc R . .
C30 C -0.02794(12) 1.2925(3) 0.09656(9) 0.0314(9) Uani 1 1 d . . .
H30A H -0.0111 1.3499 0.0983 0.038 Uiso 1 1 calc R . .
H30B H -0.0343 1.2721 0.0775 0.038 Uiso 1 1 calc R . .
C31 C 0.06974(12) 1.1114(3) 0.06384(7) 0.0281(8) Uani 1 1 d . . .
H31A H 0.0943 1.1489 0.0626 0.034 Uiso 1 1 calc R . .
H31B H 0.0576 1.0829 0.0459 0.034 Uiso 1 1 calc R . .
C32 C 0.03687(12) 1.1739(3) 0.07117(7) 0.0277(8) Uani 1 1 d . . .
H32A H 0.0087 1.1457 0.0645 0.033 Uiso 1 1 calc R . .
H32B H 0.0365 1.2344 0.0621 0.033 Uiso 1 1 calc R . .
C33 C 0.21866(11) 0.6768(3) 0.29616(8) 0.0288(8) Uani 1 1 d . . .
H33 H 0.2171 0.6700 0.2765 0.035 Uiso 1 1 calc R . .
C34 C 0.23827(12) 0.5875(3) 0.30997(9) 0.0348(9) Uani 1 1 d . . .
H34A H 0.2404 0.5908 0.3296 0.042 Uiso 1 1 calc R . .
H34B H 0.2202 0.5342 0.3024 0.042 Uiso 1 1 calc R . .
C35 C 0.28199(14) 0.5742(3) 0.30545(10) 0.0451(11) Uani 1 1 d . . .
H35A H 0.2952 0.5189 0.3155 0.054 Uiso 1 1 calc R . .
H35B H 0.2792 0.5631 0.2860 0.054 Uiso 1 1 calc R . .
C36 C 0.31040(13) 0.6571(3) 0.31456(10) 0.0466(12) Uani 1 1 d . . .
H36A H 0.3162 0.6637 0.3344 0.056 Uiso 1 1 calc R . .
H36B H 0.3375 0.6470 0.3100 0.056 Uiso 1 1 calc R . .
C37 C 0.29039(13) 0.7448(3) 0.30115(9) 0.0416(11) Uani 1 1 d . . .
H37A H 0.2873 0.7410 0.2814 0.050 Uiso 1 1 calc R . .
H37B H 0.3088 0.7980 0.3083 0.050 Uiso 1 1 calc R . .
C38 C 0.24709(12) 0.7600(3) 0.30637(8) 0.0319(9) Uani 1 1 d . . .
H38A H 0.2341 0.8166 0.2969 0.038 Uiso 1 1 calc R . .
H38B H 0.2503 0.7685 0.3260 0.038 Uiso 1 1 calc R . .
C39 C 0.13534(11) 0.5905(3) 0.28310(7) 0.0272(8) Uani 1 1 d . . .
H39 H 0.1470 0.5371 0.2951 0.033 Uiso 1 1 calc R . .
C40 C 0.08857(11) 0.5973(3) 0.28212(8) 0.0315(9) Uani 1 1 d . . .
H40A H 0.0855 0.6051 0.3007 0.038 Uiso 1 1 calc R . .
H40B H 0.0765 0.6527 0.2716 0.038 Uiso 1 1 calc R . .
C41 C 0.06392(15) 0.5122(3) 0.26937(9) 0.0446(11) Uani 1 1 d . . .
H41A H 0.0337 0.5214 0.2681 0.054 Uiso 1 1 calc R . .
H41B H 0.0737 0.4577 0.2810 0.054 Uiso 1 1 calc R . .
C42 C 0.06970(15) 0.4940(4) 0.24094(9) 0.0496(12) Uani 1 1 d . . .
H42A H 0.0543 0.4373 0.2333 0.060 Uiso 1 1 calc R . .
H42B H 0.0581 0.5463 0.2288 0.060 Uiso 1 1 calc R . .
C43 C 0.11633(16) 0.4828(3) 0.24263(10) 0.0526(13) Uani 1 1 d . . .
H43A H 0.1200 0.4725 0.2243 0.063 Uiso 1 1 calc R . .
H43B H 0.1273 0.4279 0.2538 0.063 Uiso 1 1 calc R . .
C44 C 0.14137(15) 0.5682(3) 0.25512(9) 0.0454(11) Uani 1 1 d . . .
H44A H 0.1716 0.5576 0.2567 0.054 Uiso 1 1 calc R . .
H44B H 0.1323 0.6218 0.2430 0.054 Uiso 1 1 calc R . .
C45 C 0.16727(12) 0.6882(3) 0.33502(7) 0.0266(8) Uani 1 1 d . . .
H45A H 0.1657 0.6228 0.3403 0.032 Uiso 1 1 calc R . .
H45B H 0.1946 0.7133 0.3455 0.032 Uiso 1 1 calc R . .
C46 C 0.13156(11) 0.7424(2) 0.34184(7) 0.0257(8) Uani 1 1 d . . .
H46A H 0.1403 0.7621 0.3610 0.031 Uiso 1 1 calc R . .
H46B H 0.1066 0.7021 0.3395 0.031 Uiso 1 1 calc R . .
C47 C 0.14710(12) 0.9414(3) 0.33986(8) 0.0286(8) Uani 1 1 d . . .
H47 H 0.1449 0.9350 0.3589 0.034 Uiso 1 1 calc R . .
C48 C 0.12976(13) 1.0364(3) 0.32951(8) 0.0340(9) Uani 1 1 d . . .
H48A H 0.1003 1.0417 0.3307 0.041 Uiso 1 1 calc R . .
H48B H 0.1299 1.0429 0.3103 0.041 Uiso 1 1 calc R . .
C49 C 0.15614(14) 1.1141(3) 0.34611(9) 0.0427(11) Uani 1 1 d . . .
H49A H 0.1447 1.1746 0.3387 0.051 Uiso 1 1 calc R . .
H49B H 0.1542 1.1105 0.3651 0.051 Uiso 1 1 calc R . .
C50 C 0.20150(14) 1.1073(3) 0.34558(10) 0.0426(11) Uani 1 1 d . . .
H50A H 0.2179 1.1569 0.3569 0.051 Uiso 1 1 calc R . .
H50B H 0.2038 1.1157 0.3268 0.051 Uiso 1 1 calc R . .
C51 C 0.21963(14) 1.0134(3) 0.35623(10) 0.0433(11) Uani 1 1 d . . .
H51A H 0.2198 1.0077 0.3755 0.052 Uiso 1 1 calc R . .
H51B H 0.2491 1.0091 0.3549 0.052 Uiso 1 1 calc R . .
C52 C 0.19398(13) 0.9342(3) 0.34023(9) 0.0363(10) Uani 1 1 d . . .
H52A H 0.2053 0.8746 0.3485 0.044 Uiso 1 1 calc R . .
H52B H 0.1967 0.9353 0.3214 0.044 Uiso 1 1 calc R . .
C53 C 0.06185(12) 0.8676(3) 0.31768(7) 0.0272(8) Uani 1 1 d . . .
H53 H 0.0547 0.9281 0.3082 0.033 Uiso 1 1 calc R . .
C54 C 0.05242(13) 0.8772(3) 0.34541(8) 0.0347(9) Uani 1 1 d . . .
H54A H 0.0600 0.8192 0.3557 0.042 Uiso 1 1 calc R . .
H54B H 0.0698 0.9276 0.3557 0.042 Uiso 1 1 calc R . .
C55 C 0.00606(13) 0.8983(3) 0.34221(9) 0.0404(10) Uani 1 1 d . . .
H55A H 0.0005 0.9009 0.3603 0.048 Uiso 1 1 calc R . .
H55B H -0.0008 0.9594 0.3335 0.048 Uiso 1 1 calc R . .
C56 C -0.02194(14) 0.8252(3) 0.32513(11) 0.0490(12) Uani 1 1 d . . .
H56A H -0.0518 0.8423 0.3227 0.059 Uiso 1 1 calc R . .
H56B H -0.0171 0.7651 0.3346 0.059 Uiso 1 1 calc R . .
C57 C -0.01288(13) 0.8161(3) 0.29755(10) 0.0476(12) Uani 1 1 d . . .
H57A H -0.0202 0.8746 0.2874 0.057 Uiso 1 1 calc R . .
H57B H -0.0307 0.7665 0.2871 0.057 Uiso 1 1 calc R . .
C58 C 0.03329(12) 0.7937(3) 0.30022(9) 0.0355(10) Uani 1 1 d . . .
H58A H 0.0385 0.7917 0.2820 0.043 Uiso 1 1 calc R . .
H58B H 0.0400 0.7323 0.3087 0.043 Uiso 1 1 calc R . .
B1 B 0.13804(13) 0.5925(3) 0.42948(8) 0.0241(9) Uani 1 1 d . . .
F1 F 0.08756(7) 0.94504(15) 0.40699(5) 0.0354(5) Uani 1 1 d . . .
F2 F 0.12220(7) 0.95861(16) 0.44851(5) 0.0380(6) Uani 1 1 d . . .
F3 F 0.14492(7) 1.02481(15) 0.41759(5) 0.0432(6) Uani 1 1 d . . .
F4 F 0.25796(8) 0.7608(2) 0.38747(5) 0.0532(7) Uani 1 1 d . . .
F5 F 0.28452(7) 0.74528(19) 0.42974(5) 0.0477(6) Uani 1 1 d . . .
F6 F 0.27112(8) 0.87974(18) 0.41288(7) 0.0681(9) Uani 1 1 d . . .
F7 F 0.28598(11) 0.5067(2) 0.52907(6) 0.0784(10) Uani 1 1 d . . .
F8 F 0.30437(14) 0.5824(4) 0.49965(8) 0.141(2) Uani 1 1 d . . .
F9 F 0.25855(14) 0.6354(3) 0.51711(8) 0.1249(19) Uani 1 1 d . . .
F10 F 0.18402(11) 0.2308(2) 0.46781(10) 0.1011(14) Uani 1 1 d . . .
F11 F 0.24795(9) 0.24071(19) 0.46763(6) 0.0611(8) Uani 1 1 d . . .
F12 F 0.20060(12) 0.2570(2) 0.43090(6) 0.0851(12) Uani 1 1 d . . .
F13 F 0.17480(8) 0.33467(16) 0.36533(5) 0.0444(6) Uani 1 1 d . . .
F14 F 0.19027(9) 0.45299(16) 0.34510(6) 0.0495(7) Uani 1 1 d . . .
F15 F 0.13892(9) 0.3661(2) 0.32514(5) 0.0571(8) Uani 1 1 d . . .
F16 F -0.00403(9) 0.4579(2) 0.34283(8) 0.0828(12) Uani 1 1 d . . .
F17 F 0.00969(9) 0.5674(2) 0.31920(6) 0.0670(9) Uani 1 1 d . . .
F18 F -0.00450(9) 0.5956(3) 0.35628(6) 0.0760(10) Uani 1 1 d . . .
F19 F 0.00816(9) 0.40346(17) 0.45869(6) 0.0590(8) Uani 1 1 d . . .
F20 F -0.02008(8) 0.49574(18) 0.42645(6) 0.0492(7) Uani 1 1 d . . .
F21 F -0.02767(9) 0.5186(2) 0.46653(7) 0.0651(9) Uani 1 1 d . . .
F22 F 0.0813(3) 0.8150(5) 0.50362(17) 0.073(2) Uani 0.50 1 d PD A 1
F23 F 0.13462(18) 0.7390(5) 0.52108(14) 0.0777(16) Uani 0.50 1 d PD A 1
F24 F 0.0776(3) 0.7014(7) 0.52968(16) 0.095(3) Uani 0.50 1 d PD A 1
F22A F 0.1074(3) 0.8100(5) 0.50388(18) 0.073(2) Uani 0.50 1 d PD A 2
F23A F 0.05278(18) 0.7674(5) 0.51219(14) 0.0777(16) Uani 0.50 1 d PD A 2
F24A F 0.1076(3) 0.6985(7) 0.53198(15) 0.095(3) Uani 0.50 1 d PD A 2
C59 C 0.17545(11) 0.5281(3) 0.44838(7) 0.0252(8) Uani 1 1 d . . .
C60 C 0.20668(12) 0.5673(3) 0.46935(7) 0.0302(9) Uani 1 1 d . . .
H60 H 0.2067 0.6322 0.4721 0.036 Uiso 1 1 calc R . .
C61 C 0.23760(13) 0.5139(3) 0.48630(8) 0.0378(10) Uani 1 1 d . . .
C62 C 0.27112(18) 0.5597(4) 0.50823(10) 0.0588(15) Uani 1 1 d . . .
C63 C 0.23934(13) 0.4200(3) 0.48297(8) 0.0371(10) Uani 1 1 d . . .
H63 H 0.2608 0.3841 0.4946 0.044 Uiso 1 1 calc R . .
C64 C 0.20904(12) 0.3790(3) 0.46225(8) 0.0318(9) Uani 1 1 d . . .
C65 C 0.21045(15) 0.2779(3) 0.45728(10) 0.0461(11) Uani 1 1 d . . .
C66 C 0.17721(12) 0.4316(3) 0.44566(7) 0.0269(8) Uani 1 1 d . . .
H66 H 0.1561 0.4016 0.4321 0.032 Uiso 1 1 calc R . .
C67 C 0.11922(11) 0.5497(2) 0.39927(7) 0.0226(7) Uani 1 1 d . . .
C68 C 0.14408(11) 0.4989(2) 0.38621(7) 0.0233(8) Uani 1 1 d . . .
H68 H 0.1728 0.4892 0.3953 0.028 Uiso 1 1 calc R . .
C69 C 0.12878(12) 0.4618(2) 0.36059(7) 0.0252(8) Uani 1 1 d . . .
C70 C 0.15785(13) 0.4041(3) 0.34905(8) 0.0331(9) Uani 1 1 d . . .
C71 C 0.08710(13) 0.4744(3) 0.34646(7) 0.0315(9) Uani 1 1 d . . .
H71 H 0.0762 0.4477 0.3291 0.038 Uiso 1 1 calc R . .
C72 C 0.06174(12) 0.5273(3) 0.35848(7) 0.0282(8) Uani 1 1 d . . .
C73 C 0.01607(13) 0.5372(3) 0.34420(8) 0.0372(10) Uani 1 1 d . . .
C74 C 0.07753(11) 0.5647(2) 0.38412(7) 0.0252(8) Uani 1 1 d . . .
H74 H 0.0596 0.6016 0.3917 0.030 Uiso 1 1 calc R . .
C75 C 0.10272(11) 0.5999(2) 0.44745(7) 0.0236(8) Uani 1 1 d . A .
C76 C 0.06729(11) 0.5447(2) 0.44329(7) 0.0242(8) Uani 1 1 d . . .
H76 H 0.0620 0.5008 0.4290 0.029 Uiso 1 1 calc R . .
C77 C 0.03914(12) 0.5513(3) 0.45940(8) 0.0284(8) Uani 1 1 d . . .
C78 C 0.00013(14) 0.4928(3) 0.45295(10) 0.0397(10) Uani 1 1 d . . .
C79 C 0.04634(13) 0.6129(3) 0.48115(8) 0.0332(9) Uani 1 1 d . . .
H79 H 0.0271 0.6183 0.4921 0.040 Uiso 1 1 calc R . .
C80 C 0.08277(13) 0.6660(3) 0.48615(8) 0.0327(9) Uani 1 1 d . A .
C81 C 0.09155(17) 0.7305(3) 0.50899(9) 0.0536(14) Uani 1 1 d D . .
C82 C 0.10992(12) 0.6600(3) 0.46975(8) 0.0299(9) Uani 1 1 d . . .
H82 H 0.1344 0.6977 0.4737 0.036 Uiso 1 1 calc R A .
C83 C 0.15679(10) 0.6943(2) 0.42468(7) 0.0212(7) Uani 1 1 d . . .
C84 C 0.13436(11) 0.7769(2) 0.42459(7) 0.0230(7) Uani 1 1 d . . .
H84 H 0.1068 0.7742 0.4272 0.028 Uiso 1 1 calc R . .
C85 C 0.15122(11) 0.8627(2) 0.42082(7) 0.0236(8) Uani 1 1 d . . .
C86 C 0.12710(12) 0.9474(3) 0.42335(8) 0.0290(8) Uani 1 1 d . . .
C87 C 0.19094(11) 0.8703(3) 0.41671(7) 0.0275(8) Uani 1 1 d . . .
H87 H 0.2026 0.9289 0.4145 0.033 Uiso 1 1 calc R . .
C88 C 0.21338(11) 0.7890(3) 0.41597(7) 0.0265(8) Uani 1 1 d . . .
C89 C 0.25629(13) 0.7944(3) 0.41160(9) 0.0357(10) Uani 1 1 d . . .
C90 C 0.19640(11) 0.7041(2) 0.41994(7) 0.0251(8) Uani 1 1 d . . .
H90 H 0.2125 0.6501 0.4194 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.22499(8) 0.48941(16) 0.22024(6) 0.0552(7) Uani 0.50 1 d P . .
C91 C 0.25561(13) 0.5830(3) 0.22294(10) 0.0264(16) Uani 0.50 1 d PGU . .
C92 C 0.29892(14) 0.5702(3) 0.23102(9) 0.0225(15) Uani 0.50 1 d PGU . .
H92 H 0.3102 0.5098 0.2347 0.027 Uiso 0.50 1 calc PR . .
C93 C 0.32574(11) 0.6458(4) 0.23369(10) 0.0331(18) Uani 0.50 1 d PGU . .
H93 H 0.3553 0.6370 0.2392 0.040 Uiso 0.50 1 calc PR . .
C94 C 0.30923(15) 0.7342(3) 0.22828(11) 0.043(2) Uani 0.50 1 d PGU . .
H94 H 0.3276 0.7858 0.2301 0.051 Uiso 0.50 1 calc PR . .
C95 C 0.26592(16) 0.7470(2) 0.22019(11) 0.040(2) Uani 0.50 1 d PGU . .
H95 H 0.2546 0.8074 0.2165 0.048 Uiso 0.50 1 calc PR . .
C96 C 0.23911(11) 0.6714(3) 0.21752(10) 0.0315(18) Uani 0.50 1 d PGU . .
H96 H 0.2095 0.6802 0.2120 0.038 Uiso 0.50 1 calc PR . .
Cl2 Cl 1.0000 0.0000 0.0000 0.0743(6) Uani 1 2 d S . .
C97 C 0.96039(19) 0.0892(4) 0.00535(14) 0.051(2) Uani 0.50 1 d PGU . .
C98 C 0.9247(2) 0.0619(4) 0.01302(13) 0.057(3) Uani 0.50 1 d PGU . .
H98 H 0.9207 -0.0013 0.0166 0.069 Uiso 0.50 1 calc PR . .
C99 C 0.89485(18) 0.1271(5) 0.01540(14) 0.059(3) Uani 0.50 1 d PGU . .
H99 H 0.8704 0.1085 0.0206 0.071 Uiso 0.50 1 calc PR . .
C100 C 0.9007(2) 0.2196(4) 0.01010(15) 0.074(3) Uani 0.50 1 d PGU . .
H100 H 0.8804 0.2642 0.0117 0.089 Uiso 0.50 1 calc PR . .
C101 C 0.9365(2) 0.2469(4) 0.00242(15) 0.071(3) Uani 0.50 1 d PGU . .
H101 H 0.9405 0.3101 -0.0012 0.086 Uiso 0.50 1 calc PR . .
C102 C 0.96628(19) 0.1817(5) 0.00005(14) 0.065(3) Uani 0.50 1 d PGU . .
H102 H 0.9907 0.2003 -0.0052 0.079 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 P1 89.43(4) . . ?
S1 Ni1 P2 171.02(4) . . ?
P1 Ni1 P2 88.54(4) . . ?
S1 Ni1 S2 91.98(4) . . ?
P1 Ni1 S2 169.70(4) . . ?
P2 Ni1 S2 91.58(4) . . ?
S3 Ni2 P4 171.39(5) . . ?
S3 Ni2 P3 89.89(4) . . ?
P4 Ni2 P3 88.67(4) . . ?
S3 Ni2 S4 92.06(4) . . ?
P4 Ni2 S4 90.59(4) . . ?
P3 Ni2 S4 171.58(5) . . ?
C1 S1 Ni1 104.69(12) . . ?
C2 S2 Ni1 104.13(13) . . ?
C3 S3 Ni2 104.78(13) . . ?
C4 S4 Ni2 104.38(13) . . ?
C13 P1 C31 106.16(17) . . ?
C13 P1 C7 104.50(17) . . ?
C31 P1 C7 105.82(18) . . ?
C13 P1 Ni1 116.03(13) . . ?
C31 P1 Ni1 109.23(13) . . ?
C7 P1 Ni1 114.33(12) . . ?
C32 P2 C25 105.76(17) . . ?
C32 P2 C19 105.69(18) . . ?
C25 P2 C19 103.84(17) . . ?
C32 P2 Ni1 109.29(12) . . ?
C25 P2 Ni1 116.32(12) . . ?
C19 P2 Ni1 115.04(13) . . ?
C33 P3 C45 105.54(17) . . ?
C33 P3 C39 105.16(17) . . ?
C45 P3 C39 106.16(17) . . ?
C33 P3 Ni2 116.64(13) . . ?
C45 P3 Ni2 109.49(12) . . ?
C39 P3 Ni2 113.10(12) . . ?
C53 P4 C46 105.60(17) . . ?
C53 P4 C47 105.87(17) . . ?
C46 P4 C47 105.13(17) . . ?
C53 P4 Ni2 116.63(12) . . ?
C46 P4 Ni2 109.89(12) . . ?
C47 P4 Ni2 112.86(13) . . ?
C5 C1 C2 119.3(3) . . ?
C5 C1 S1 120.7(3) . . ?
C2 C1 S1 119.9(3) . . ?
C6 C2 C1 120.1(3) . . ?
C6 C2 S2 121.0(3) . . ?
C1 C2 S2 118.9(3) . . ?
C5 C3 C4 119.6(3) . . ?
C5 C3 S3 121.0(3) . . ?
C4 C3 S3 119.3(3) . . ?
C6 C4 C3 119.6(3) . . ?
C6 C4 S4 121.2(3) . . ?
C3 C4 S4 119.2(3) . . ?
C3 C5 C1 120.9(3) . . ?
C3 C5 H5 119.5 . . ?
C1 C5 H5 119.5 . . ?
C2 C6 C4 120.3(3) . . ?
C2 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C12 C7 C8 110.9(3) . . ?
C12 C7 P1 112.5(3) . . ?
C8 C7 P1 112.4(3) . . ?
C12 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
P1 C7 H7 106.9 . . ?
C7 C8 C9 110.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.9(3) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.0(4) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 111.4(4) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 111.4(4) . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 110.6(3) . . ?
C14 C13 P1 112.0(3) . . ?
C18 C13 P1 113.7(3) . . ?
C14 C13 H13 106.7 . . ?
C18 C13 H13 106.7 . . ?
P1 C13 H13 106.7 . . ?
C15 C14 C13 110.7(3) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.3(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.0(4) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.3(4) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 110.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C24 C19 C20 109.2(3) . . ?
C24 C19 P2 113.3(3) . . ?
C20 C19 P2 112.6(3) . . ?
C24 C19 H19 107.1 . . ?
C20 C19 H19 107.1 . . ?
P2 C19 H19 107.1 . . ?
C21 C20 C19 110.8(3) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.4(4) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 111.0(4) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.0(4) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 110.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C30 C25 C26 109.9(3) . . ?
C30 C25 P2 114.3(2) . . ?
C26 C25 P2 111.4(2) . . ?
C30 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
P2 C25 H25 106.9 . . ?
C27 C26 C25 110.2(3) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 110.5(3) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 110.0(3) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 112.8(3) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C25 110.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 P1 110.7(2) . . ?
C32 C31 H31A 109.5 . . ?
P1 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 P2 111.2(2) . . ?
C31 C32 H32A 109.4 . . ?
P2 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
P2 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C38 C33 C34 111.1(3) . . ?
C38 C33 P3 112.6(3) . . ?
C34 C33 P3 112.7(3) . . ?
C38 C33 H33 106.7 . . ?
C34 C33 H33 106.7 . . ?
P3 C33 H33 106.7 . . ?
C35 C34 C33 109.6(3) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 112.5(4) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 111.3(4) . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 110.9(4) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C33 109.9(3) . . ?
C37 C38 H38A 109.7 . . ?
C33 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C33 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C44 C39 C40 110.9(3) . . ?
C44 C39 P3 113.2(3) . . ?
C40 C39 P3 111.5(3) . . ?
C44 C39 H39 106.9 . . ?
C40 C39 H39 106.9 . . ?
P3 C39 H39 106.9 . . ?
C41 C40 C39 112.4(3) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 111.1(4) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 109.6(4) . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C44 111.2(4) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C39 C44 C43 112.0(4) . . ?
C39 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 P3 111.5(2) . . ?
C46 C45 H45A 109.3 . . ?
P3 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
P3 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 P4 111.1(2) . . ?
C45 C46 H46A 109.4 . . ?
P4 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
P4 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C52 110.3(3) . . ?
C48 C47 P4 113.1(3) . . ?
C52 C47 P4 109.7(3) . . ?
C48 C47 H47 107.8 . . ?
C52 C47 H47 107.8 . . ?
P4 C47 H47 107.8 . . ?
C47 C48 C49 111.2(3) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 111.3(3) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 110.5(4) . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 C52 111.5(4) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C47 111.5(3) . . ?
C51 C52 H52A 109.3 . . ?
C47 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C47 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C58 111.0(3) . . ?
C54 C53 P4 113.3(3) . . ?
C58 C53 P4 111.1(3) . . ?
C54 C53 H53 107.0 . . ?
C58 C53 H53 107.0 . . ?
P4 C53 H53 107.0 . . ?
C55 C54 C53 110.9(3) . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 111.3(3) . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C57 111.0(4) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 111.5(4) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C53 110.3(3) . . ?
C57 C58 H58A 109.6 . . ?
C53 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C53 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C67 B1 C83 105.3(3) . . ?
C67 B1 C59 112.6(3) . . ?
C83 B1 C59 110.1(3) . . ?
C67 B1 C75 113.6(3) . . ?
C83 B1 C75 111.7(3) . . ?
C59 B1 C75 103.6(3) . . ?
C60 C59 C66 115.9(3) . . ?
C60 C59 B1 120.7(3) . . ?
C66 C59 B1 123.3(3) . . ?
C61 C60 C59 121.8(4) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C63 C61 C60 121.4(4) . . ?
C63 C61 C62 118.8(4) . . ?
C60 C61 C62 119.7(4) . . ?
F9 C62 F7 107.3(5) . . ?
F9 C62 F8 105.9(6) . . ?
F7 C62 F8 104.6(5) . . ?
F9 C62 C61 113.3(4) . . ?
F7 C62 C61 113.4(5) . . ?
F8 C62 C61 111.8(5) . . ?
C61 C63 C64 118.3(4) . . ?
C61 C63 H63 120.9 . . ?
C64 C63 H63 120.9 . . ?
C63 C64 C66 120.7(4) . . ?
C63 C64 C65 120.2(4) . . ?
C66 C64 C65 119.1(4) . . ?
F10 C65 F11 105.7(4) . . ?
F10 C65 F12 106.4(4) . . ?
F11 C65 F12 105.6(4) . . ?
F10 C65 C64 112.5(4) . . ?
F11 C65 C64 113.5(4) . . ?
F12 C65 C64 112.6(4) . . ?
C64 C66 C59 121.8(4) . . ?
C64 C66 H66 119.1 . . ?
C59 C66 H66 119.1 . . ?
C68 C67 C74 115.3(3) . . ?
C68 C67 B1 122.0(3) . . ?
C74 C67 B1 122.7(3) . . ?
C69 C68 C67 123.0(3) . . ?
C69 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C68 C69 C71 120.6(3) . . ?
C68 C69 C70 118.4(3) . . ?
C71 C69 C70 120.9(3) . . ?
F13 C70 F15 106.3(3) . . ?
F13 C70 F14 105.8(3) . . ?
F15 C70 F14 106.2(3) . . ?
F13 C70 C69 112.3(3) . . ?
F15 C70 C69 113.3(3) . . ?
F14 C70 C69 112.3(3) . . ?
C69 C71 C72 118.0(3) . . ?
C69 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
C71 C72 C74 120.9(3) . . ?
C71 C72 C73 118.6(4) . . ?
C74 C72 C73 120.4(4) . . ?
F17 C73 F16 106.7(4) . . ?
F17 C73 F18 105.5(4) . . ?
F16 C73 F18 105.6(4) . . ?
F17 C73 C72 113.1(4) . . ?
F16 C73 C72 111.6(3) . . ?
F18 C73 C72 113.6(3) . . ?
C72 C74 C67 122.2(4) . . ?
C72 C74 H74 118.9 . . ?
C67 C74 H74 118.9 . . ?
C76 C75 C82 116.1(3) . . ?
C76 C75 B1 124.1(3) . . ?
C82 C75 B1 119.6(3) . . ?
C75 C76 C77 122.2(3) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 H76 118.9 . . ?
C76 C77 C79 120.9(4) . . ?
C76 C77 C78 119.5(3) . . ?
C79 C77 C78 119.6(3) . . ?
F21 C78 F19 106.1(3) . . ?
F21 C78 F20 106.8(4) . . ?
F19 C78 F20 105.6(3) . . ?
F21 C78 C77 113.0(4) . . ?
F19 C78 C77 112.8(4) . . ?
F20 C78 C77 112.0(3) . . ?
C80 C79 C77 117.3(3) . . ?
C80 C79 H79 121.3 . . ?
C77 C79 H79 121.3 . . ?
C82 C80 C79 121.1(4) . . ?
C82 C80 C81 120.1(4) . . ?
C79 C80 C81 118.8(4) . . ?
F24A C81 F22 125.6(7) . . ?
F24A C81 F22A 114.8(7) . . ?
F22 C81 F24 110.4(6) . . ?
F22A C81 F24 132.3(7) . . ?
F24A C81 F23 58.8(6) . . ?
F22 C81 F23 101.1(6) . . ?
F22A C81 F23 66.6(5) . . ?
F24 C81 F23 101.3(6) . . ?
F24A C81 F23A 101.7(6) . . ?
F22 C81 F23A 58.3(5) . . ?
F22A C81 F23A 96.1(5) . . ?
F24 C81 F23A 61.6(5) . . ?
F23 C81 F23A 138.5(5) . . ?
F24A C81 C80 117.6(6) . . ?
F22 C81 C80 116.8(6) . . ?
F22A C81 C80 113.9(5) . . ?
F24 C81 C80 113.3(5) . . ?
F23 C81 C80 112.1(4) . . ?
F23A C81 C80 109.4(4) . . ?
C80 C82 C75 122.3(4) . . ?
C80 C82 H82 118.8 . . ?
C75 C82 H82 118.8 . . ?
C90 C83 C84 115.3(3) . . ?
C90 C83 B1 121.5(3) . . ?
C84 C83 B1 123.2(3) . . ?
C85 C84 C83 122.1(3) . . ?
C85 C84 H84 119.0 . . ?
C83 C84 H84 119.0 . . ?
C87 C85 C84 121.2(3) . . ?
C87 C85 C86 119.7(3) . . ?
C84 C85 C86 118.9(3) . . ?
F3 C86 F2 106.2(3) . . ?
F3 C86 F1 107.0(3) . . ?
F2 C86 F1 105.0(3) . . ?
F3 C86 C85 113.5(3) . . ?
F2 C86 C85 112.5(3) . . ?
F1 C86 C85 112.1(3) . . ?
C85 C87 C88 117.7(3) . . ?
C85 C87 H87 121.1 . . ?
C88 C87 H87 121.1 . . ?
C90 C88 C87 120.5(3) . . ?
C90 C88 C89 120.2(3) . . ?
C87 C88 C89 119.3(3) . . ?
F6 C89 F5 106.4(3) . . ?
F6 C89 F4 106.3(4) . . ?
F5 C89 F4 105.0(3) . . ?
F6 C89 C88 113.2(3) . . ?
F5 C89 C88 112.6(3) . . ?
F4 C89 C88 112.7(3) . . ?
C88 C90 C83 123.1(3) . . ?
C88 C90 H90 118.4 . . ?
C83 C90 H90 118.4 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 Cl1 117.7(3) . . ?
C96 C91 Cl1 122.3(3) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C97 Cl2 C97 180.0(5) 5_755 . ?
C98 C97 C102 120.0 . . ?
C98 C97 Cl2 120.6(4) . . ?
C102 C97 Cl2 119.3(4) . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 H102 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1590(11) . ?
Ni1 P1 2.1749(11) . ?
Ni1 P2 2.1751(11) . ?
Ni1 S2 2.1777(11) . ?
Ni2 S3 2.1656(11) . ?
Ni2 P4 2.1703(11) . ?
Ni2 P3 2.1707(11) . ?
Ni2 S4 2.1749(11) . ?
S1 C1 1.713(4) . ?
S2 C2 1.727(3) . ?
S3 C3 1.720(4) . ?
S4 C4 1.728(4) . ?
P1 C13 1.831(4) . ?
P1 C31 1.837(4) . ?
P1 C7 1.855(4) . ?
P2 C32 1.832(4) . ?
P2 C25 1.838(4) . ?
P2 C19 1.848(4) . ?
P3 C33 1.838(4) . ?
P3 C45 1.843(4) . ?
P3 C39 1.849(4) . ?
P4 C53 1.837(4) . ?
P4 C46 1.845(4) . ?
P4 C47 1.848(4) . ?
C1 C5 1.394(5) . ?
C1 C2 1.428(5) . ?
C2 C6 1.389(5) . ?
C3 C5 1.383(5) . ?
C3 C4 1.435(5) . ?
C4 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.517(5) . ?
C7 C8 1.525(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.529(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.511(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.534(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(5) . ?
C13 C18 1.542(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.537(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.529(5) . ?
C19 C20 1.540(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.526(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.531(5) . ?
C25 C26 1.539(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.520(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.533(5) . ?
C33 C34 1.533(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.528(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.511(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.533(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.530(5) . ?
C39 C40 1.530(5) . ?
C39 H39 1.0000 . ?
C40 C41 1.526(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.538(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.530(5) . ?
C47 C52 1.542(5) . ?
C47 H47 1.0000 . ?
C48 C49 1.536(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.504(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.527(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.530(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.536(5) . ?
C53 C58 1.546(5) . ?
C53 H53 1.0000 . ?
C54 C55 1.523(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.521(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.522(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.525(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
B1 C67 1.631(5) . ?
B1 C83 1.641(5) . ?
B1 C59 1.644(5) . ?
B1 C75 1.662(5) . ?
F1 C86 1.353(4) . ?
F2 C86 1.348(4) . ?
F3 C86 1.333(4) . ?
F4 C89 1.342(5) . ?
F5 C89 1.335(5) . ?
F6 C89 1.324(5) . ?
F7 C62 1.302(6) . ?
F8 C62 1.322(7) . ?
F9 C62 1.296(6) . ?
F10 C65 1.324(5) . ?
F11 C65 1.324(5) . ?
F12 C65 1.338(6) . ?
F13 C70 1.332(5) . ?
F14 C70 1.339(5) . ?
F15 C70 1.338(5) . ?
F16 C73 1.318(5) . ?
F17 C73 1.316(5) . ?
F18 C73 1.332(5) . ?
F19 C78 1.338(5) . ?
F20 C78 1.347(5) . ?
F21 C78 1.337(5) . ?
F22 C81 1.280(8) . ?
F23 C81 1.397(7) . ?
F24 C81 1.328(8) . ?
F22A C81 1.317(8) . ?
F23A C81 1.431(7) . ?
F24A C81 1.247(8) . ?
C59 C60 1.399(5) . ?
C59 C66 1.406(5) . ?
C60 C61 1.388(5) . ?
C60 H60 0.9500 . ?
C61 C63 1.373(6) . ?
C61 C62 1.508(6) . ?
C63 C64 1.387(6) . ?
C63 H63 0.9500 . ?
C64 C66 1.392(5) . ?
C64 C65 1.489(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(5) . ?
C67 C74 1.407(5) . ?
C68 C69 1.385(5) . ?
C68 H68 0.9500 . ?
C69 C71 1.387(5) . ?
C69 C70 1.502(5) . ?
C71 C72 1.388(5) . ?
C71 H71 0.9500 . ?
C72 C74 1.390(5) . ?
C72 C73 1.498(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(5) . ?
C75 C82 1.405(5) . ?
C76 C77 1.394(5) . ?
C76 H76 0.9500 . ?
C77 C79 1.398(5) . ?
C77 C78 1.501(6) . ?
C79 C80 1.391(6) . ?
C79 H79 0.9500 . ?
C80 C82 1.379(5) . ?
C80 C81 1.465(6) . ?
C82 H82 0.9500 . ?
C83 C90 1.394(5) . ?
C83 C84 1.404(5) . ?
C84 C85 1.394(5) . ?
C84 H84 0.9500 . ?
C85 C87 1.382(5) . ?
C85 C86 1.484(5) . ?
C87 C88 1.395(5) . ?
C87 H87 0.9500 . ?
C88 C90 1.387(5) . ?
C88 C89 1.488(5) . ?
C90 H90 0.9500 . ?
Cl1 C91 1.673(4) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
Cl2 C97 1.905(5) 5_755 ?
Cl2 C97 1.905(5) . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
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 0.225 0.250 330 73 ' '
2 0.000 0.671 0.250 9 1 ' '
3 0.000 0.774 0.750 330 73 ' '
4 0.000 0.329 0.750 9 1 ' '
5 0.163 0.649 0.101 335 84 ' '
6 0.163 0.351 0.601 336 84 ' '
7 0.336 0.149 0.399 336 85 ' '
8 0.336 0.851 0.899 335 86 ' '
9 0.500 0.725 0.250 330 73 ' '
10 0.500 0.274 0.750 330 73 ' '
11 0.500 0.171 0.250 9 1 ' '
12 0.500 0.829 0.750 9 1 ' '
13 0.663 0.149 0.101 335 84 ' '
14 0.663 0.851 0.601 336 84 ' '
15 0.836 0.649 0.399 336 85 ' '
16 0.836 0.351 0.899 335 86 ' '
