#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104134.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_7104134
loop_
_publ_author_name
'Buccella, Daniela'
'Parkin, Gerard'
_publ_section_title
;
 p-tert-Butyltetrathiatetramercaptocalix[4]arene as a sulfur-rich
 platform for molybdenum, tungsten and nickel.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1039/b816066j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C58 H74 Ni2 P2 S8'
_chemical_formula_weight         1207.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.1050(10)
_cell_angle_beta                 103.4440(10)
_cell_angle_gamma                103.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0009(7)
_cell_length_b                   16.9077(11)
_cell_length_c                   17.2253(12)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.36
_cell_volume                     3070.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13738
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                5309
_reflns_number_total             10181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816066j.txt
_cod_data_source_block           s8nis10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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_sg_symbol_H-M      P-1
_cod_database_code               7104134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.09934(7) 0.33033(5) 0.36689(5) 0.0343(2) Uani 1 1 d . . .
S1 S -0.13301(13) 0.41212(10) 0.29593(10) 0.0314(4) Uani 1 1 d . . .
S2 S 0.35910(13) 0.52793(11) 0.45974(10) 0.0365(4) Uani 1 1 d . . .
S10 S -0.24349(14) 0.34424(10) 0.41908(11) 0.0379(4) Uani 1 1 d . . .
S20 S 0.09173(14) 0.37031(10) 0.38075(11) 0.0361(4) Uani 1 1 d . . .
P1 P -0.08583(15) 0.22370(11) 0.40912(11) 0.0382(5) Uani 1 1 d . . .
C10 C -0.2575(5) 0.4413(4) 0.4076(4) 0.0261(14) Uani 1 1 d . . .
C11 C -0.2164(5) 0.4712(4) 0.3488(3) 0.0253(14) Uani 1 1 d . . .
C12 C -0.2499(5) 0.5358(4) 0.3254(4) 0.0302(15) Uani 1 1 d . . .
H12A H -0.2263 0.5499 0.2815 0.036 Uiso 1 1 calc R . .
C13 C -0.3176(5) 0.5805(4) 0.3649(4) 0.0272(14) Uani 1 1 d . . .
C14 C -0.3441(5) 0.5587(4) 0.4318(4) 0.0298(15) Uani 1 1 d . . .
H14A H -0.3835 0.5908 0.4635 0.036 Uiso 1 1 calc R . .
C15 C -0.3154(5) 0.4921(4) 0.4541(4) 0.0293(15) Uani 1 1 d . . .
C16 C -0.3640(6) 0.6461(4) 0.3343(4) 0.0396(17) Uani 1 1 d . . .
C17 C -0.2960(6) 0.6807(4) 0.2806(4) 0.057(2) Uani 1 1 d . . .
H17A H -0.2122 0.7133 0.3155 0.086 Uiso 1 1 calc R . .
H17B H -0.3332 0.7189 0.2599 0.086 Uiso 1 1 calc R . .
H17C H -0.2993 0.6320 0.2321 0.086 Uiso 1 1 calc R . .
C18 C -0.4980(6) 0.5960(5) 0.2764(4) 0.064(2) Uani 1 1 d . . .
H18A H -0.5322 0.6354 0.2556 0.095 Uiso 1 1 calc R . .
H18B H -0.5441 0.5743 0.3095 0.095 Uiso 1 1 calc R . .
H18C H -0.5014 0.5472 0.2281 0.095 Uiso 1 1 calc R . .
C19 C -0.3623(7) 0.7223(4) 0.4088(4) 0.067(2) Uani 1 1 d . . .
H19A H -0.2793 0.7551 0.4455 0.100 Uiso 1 1 calc R . .
H19B H -0.4083 0.7001 0.4418 0.100 Uiso 1 1 calc R . .
H19C H -0.3983 0.7603 0.3868 0.100 Uiso 1 1 calc R . .
C20 C 0.1123(5) 0.4707(4) 0.3663(3) 0.0282(15) Uani 1 1 d . . .
C21 C 0.2245(5) 0.5349(4) 0.3939(4) 0.0291(15) Uani 1 1 d . . .
C22 C 0.2372(5) 0.6075(4) 0.3693(4) 0.0365(16) Uani 1 1 d . . .
H22A H 0.3141 0.6502 0.3897 0.044 Uiso 1 1 calc R . .
C23 C 0.1421(6) 0.6190(4) 0.3168(4) 0.0371(16) Uani 1 1 d . . .
C24 C 0.0293(5) 0.5602(4) 0.2967(4) 0.0349(16) Uani 1 1 d . . .
H24A H -0.0387 0.5679 0.2638 0.042 Uiso 1 1 calc R . .
C25 C 0.0128(5) 0.4899(4) 0.3235(3) 0.0281(15) Uani 1 1 d . . .
C26 C 0.1628(6) 0.6932(5) 0.2819(5) 0.0499(19) Uani 1 1 d . . .
C27 C 0.1910(8) 0.6591(6) 0.1986(6) 0.116(4) Uani 1 1 d . . .
H27A H 0.2036 0.7045 0.1748 0.173 Uiso 1 1 calc R . .
H27B H 0.1236 0.6082 0.1577 0.173 Uiso 1 1 calc R . .
H27C H 0.2637 0.6429 0.2105 0.173 Uiso 1 1 calc R . .
C28 C 0.0499(7) 0.7179(5) 0.2572(5) 0.078(3) Uani 1 1 d . . .
H28A H 0.0670 0.7645 0.2353 0.117 Uiso 1 1 calc R . .
H28B H 0.0252 0.7377 0.3073 0.117 Uiso 1 1 calc R . .
H28C H -0.0148 0.6672 0.2133 0.117 Uiso 1 1 calc R . .
C29 C 0.2630(8) 0.7732(6) 0.3444(6) 0.151(5) Uani 1 1 d . . .
H29A H 0.2726 0.8183 0.3200 0.227 Uiso 1 1 calc R . .
H29B H 0.3377 0.7596 0.3570 0.227 Uiso 1 1 calc R . .
H29C H 0.2439 0.7940 0.3969 0.227 Uiso 1 1 calc R . .
C31 C -0.2257(5) 0.1485(4) 0.4009(4) 0.053(2) Uani 1 1 d . . .
H31A H -0.2088 0.1035 0.4214 0.079 Uiso 1 1 calc R . .
H31B H -0.2776 0.1216 0.3414 0.079 Uiso 1 1 calc R . .
H31C H -0.2661 0.1799 0.4355 0.079 Uiso 1 1 calc R . .
C32 C 0.0035(6) 0.2636(4) 0.5210(4) 0.064(2) Uani 1 1 d . . .
H32A H 0.0080 0.2144 0.5382 0.096 Uiso 1 1 calc R . .
H32B H -0.0340 0.2982 0.5554 0.096 Uiso 1 1 calc R . .
H32C H 0.0846 0.2996 0.5296 0.096 Uiso 1 1 calc R . .
C33 C -0.0137(6) 0.1520(4) 0.3543(4) 0.061(2) Uani 1 1 d . . .
H33A H -0.0121 0.1064 0.3776 0.092 Uiso 1 1 calc R . .
H33B H 0.0685 0.1858 0.3627 0.092 Uiso 1 1 calc R . .
H33C H -0.0592 0.1256 0.2934 0.092 Uiso 1 1 calc R . .
Ni2 Ni 0.27442(7) -0.02161(5) -0.11202(5) 0.0395(2) Uani 1 1 d . . .
P2 P 0.20396(17) 0.08651(12) -0.08611(12) 0.0496(5) Uani 1 1 d . . .
S21 S 0.29743(14) -0.14606(10) -0.16601(10) 0.0331(4) Uani 1 1 d . . .
S22 S 0.31624(17) -0.10293(11) 0.16692(11) 0.0475(5) Uani 1 1 d . . .
S210 S 0.39930(15) 0.03964(10) -0.16589(11) 0.0435(5) Uani 1 1 d . . .
S220 S 0.23453(16) -0.05262(11) -0.00645(11) 0.0477(5) Uani 1 1 d . . .
C210 C 0.4849(5) -0.0321(4) -0.1805(3) 0.0311(15) Uani 1 1 d . . .
C211 C 0.4388(5) -0.1180(4) -0.1866(3) 0.0272(15) Uani 1 1 d . . .
C212 C 0.4901(5) -0.1808(4) -0.2164(3) 0.0338(16) Uani 1 1 d . . .
H21A H 0.4505 -0.2395 -0.2258 0.041 Uiso 1 1 calc R . .
C213 C 0.5998(6) -0.1588(4) -0.2328(3) 0.0332(16) Uani 1 1 d . . .
C214 C 0.6528(6) -0.0703(4) -0.2153(4) 0.0385(17) Uani 1 1 d . . .
H21B H 0.7293 -0.0523 -0.2218 0.046 Uiso 1 1 calc R . .
C215 C 0.6003(6) -0.0070(4) -0.1888(4) 0.0330(16) Uani 1 1 d . . .
C216 C 0.6559(6) -0.2267(4) -0.2709(4) 0.0415(17) Uani 1 1 d . . .
C217 C 0.5985(6) -0.3157(4) -0.2686(5) 0.063(2) Uani 1 1 d . . .
H21C H 0.6094 -0.3105 -0.2095 0.094 Uiso 1 1 calc R . .
H21D H 0.6368 -0.3563 -0.2941 0.094 Uiso 1 1 calc R . .
H21E H 0.5126 -0.3372 -0.3007 0.094 Uiso 1 1 calc R . .
C218 C 0.7919(6) -0.1967(4) -0.2234(5) 0.067(2) Uani 1 1 d . . .
H21F H 0.8052 -0.1895 -0.1637 0.100 Uiso 1 1 calc R . .
H21G H 0.8310 -0.1413 -0.2269 0.100 Uiso 1 1 calc R . .
H21H H 0.8258 -0.2402 -0.2495 0.100 Uiso 1 1 calc R . .
C219 C 0.6383(7) -0.2367(5) -0.3647(4) 0.075(3) Uani 1 1 d . . .
H21I H 0.6755 -0.1804 -0.3672 0.113 Uiso 1 1 calc R . .
H21J H 0.5523 -0.2580 -0.3966 0.113 Uiso 1 1 calc R . .
H21K H 0.6759 -0.2781 -0.3897 0.113 Uiso 1 1 calc R . .
C220 C 0.3004(5) -0.1349(4) -0.0049(4) 0.0317(15) Uani 1 1 d . . .
C221 C 0.3253(5) -0.1605(4) 0.0650(4) 0.0343(16) Uani 1 1 d . . .
C222 C 0.3580(5) -0.2351(4) 0.0579(4) 0.0353(16) Uani 1 1 d . . .
H22B H 0.3739 -0.2511 0.1061 0.042 Uiso 1 1 calc R . .
C223 C 0.3683(5) -0.2872(4) -0.0177(4) 0.0356(16) Uani 1 1 d . . .
C224 C 0.3518(5) -0.2581(4) -0.0849(4) 0.0327(15) Uani 1 1 d . . .
H22C H 0.3605 -0.2901 -0.1366 0.039 Uiso 1 1 calc R . .
C225 C 0.3226(5) -0.1820(4) -0.0774(4) 0.0283(15) Uani 1 1 d . . .
C226 C 0.3877(7) -0.3758(4) -0.0279(4) 0.0454(18) Uani 1 1 d . . .
C227 C 0.4535(7) -0.4000(5) -0.0925(5) 0.082(3) Uani 1 1 d . . .
H22D H 0.5339 -0.3573 -0.0718 0.123 Uiso 1 1 calc R . .
H22E H 0.4083 -0.4006 -0.1473 0.123 Uiso 1 1 calc R . .
H22F H 0.4601 -0.4576 -0.0994 0.123 Uiso 1 1 calc R . .
C228 C 0.4575(9) -0.3775(5) 0.0565(5) 0.120(4) Uani 1 1 d . . .
H22G H 0.5372 -0.3335 0.0790 0.181 Uiso 1 1 calc R . .
H22H H 0.4660 -0.4349 0.0475 0.181 Uiso 1 1 calc R . .
H22I H 0.4140 -0.3653 0.0972 0.181 Uiso 1 1 calc R . .
C229 C 0.2619(8) -0.4456(5) -0.0636(6) 0.097(3) Uani 1 1 d . . .
H22J H 0.2174 -0.4325 -0.0238 0.146 Uiso 1 1 calc R . .
H22K H 0.2707 -0.5026 -0.0710 0.146 Uiso 1 1 calc R . .
H22L H 0.2180 -0.4457 -0.1186 0.146 Uiso 1 1 calc R . .
C231 C 0.2962(8) 0.1754(5) 0.0095(5) 0.100(3) Uani 1 1 d . . .
H23A H 0.2601 0.2217 0.0179 0.151 Uiso 1 1 calc R . .
H23B H 0.3761 0.1973 0.0055 0.151 Uiso 1 1 calc R . .
H23C H 0.3030 0.1562 0.0577 0.151 Uiso 1 1 calc R . .
C232 C 0.1880(8) 0.1351(6) -0.1659(5) 0.112(4) Uani 1 1 d . . .
H23D H 0.1555 0.1824 -0.1488 0.168 Uiso 1 1 calc R . .
H23E H 0.1333 0.0912 -0.2205 0.168 Uiso 1 1 calc R . .
H23F H 0.2666 0.1579 -0.1714 0.168 Uiso 1 1 calc R . .
C233 C 0.0564(7) 0.0608(6) -0.0756(7) 0.141(5) Uani 1 1 d . . .
H23G H 0.0320 0.1128 -0.0644 0.211 Uiso 1 1 calc R . .
H23H H 0.0580 0.0405 -0.0283 0.211 Uiso 1 1 calc R . .
H23I H -0.0010 0.0153 -0.1283 0.211 Uiso 1 1 calc R . .
C300 C -0.018(3) -0.0540(10) 0.4208(11) 0.179(9) Uani 1 1 d . . .
H30A H -0.0271 -0.0929 0.3662 0.215 Uiso 1 1 calc R . .
C301 C -0.1179(18) -0.0476(15) 0.4409(18) 0.198(12) Uani 1 1 d . . .
H30B H -0.1970 -0.0774 0.4021 0.238 Uiso 1 1 calc R . .
C302 C -0.092(2) 0.0082(15) 0.5258(18) 0.155(7) Uani 1 1 d . . .
H30C H -0.1573 0.0132 0.5457 0.186 Uiso 1 1 calc R . .
C400 C 0.4650(13) 0.0341(14) 0.5678(11) 0.121(5) Uani 1 1 d . . .
H40A H 0.4397 0.0574 0.6148 0.145 Uiso 1 1 calc R . .
C401 C 0.5164(14) -0.0271(14) 0.5656(12) 0.110(5) Uani 1 1 d . . .
H40B H 0.5294 -0.0462 0.6119 0.132 Uiso 1 1 calc R . .
C402 C 0.5509(12) -0.0628(8) 0.4971(19) 0.137(5) Uani 1 1 d . . .
H40C H 0.5857 -0.1073 0.4955 0.164 Uiso 1 1 calc R . .
C500 C 0.1983(12) 0.4131(9) 0.0782(13) 0.144(5) Uani 1 1 d . . .
H50A H 0.2695 0.4555 0.0839 0.172 Uiso 1 1 calc R . .
C501 C 0.1235(17) 0.3602(10) 0.0001(9) 0.135(5) Uani 1 1 d . . .
H50B H 0.1409 0.3652 -0.0490 0.162 Uiso 1 1 calc R . .
C502 C 0.0233(13) 0.3000(8) -0.0070(8) 0.128(5) Uani 1 1 d . . .
H50C H -0.0297 0.2613 -0.0617 0.154 Uiso 1 1 calc R . .
C503 C -0.0026(9) 0.2943(8) 0.0631(12) 0.119(4) Uani 1 1 d . . .
H50D H -0.0742 0.2527 0.0578 0.143 Uiso 1 1 calc R . .
C504 C 0.0752(15) 0.3488(9) 0.1414(8) 0.101(4) Uani 1 1 d . . .
H50E H 0.0579 0.3446 0.1908 0.122 Uiso 1 1 calc R . .
C505 C 0.1743(13) 0.4074(7) 0.1493(8) 0.116(4) Uani 1 1 d . . .
H50F H 0.2283 0.4451 0.2040 0.139 Uiso 1 1 calc R . .
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'
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'
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 S10 92.19(6) . . ?
S1 Ni1 P1 166.55(7) . . ?
S10 Ni1 P1 91.34(7) . . ?
S1 Ni1 S20 91.80(6) . . ?
S10 Ni1 S20 149.50(7) . . ?
P1 Ni1 S20 91.72(7) . . ?
C25 S1 C11 105.6(3) . . ?
C25 S1 Ni1 103.7(2) . . ?
C11 S1 Ni1 103.4(2) . . ?
C15 S2 C21 103.3(3) 2_566 . ?
C10 S10 Ni1 100.9(2) . . ?
C20 S20 Ni1 101.3(2) . . ?
C31 P1 C32 104.4(3) . . ?
C31 P1 C33 103.1(3) . . ?
C32 P1 C33 104.5(3) . . ?
C31 P1 Ni1 116.6(2) . . ?
C32 P1 Ni1 111.3(2) . . ?
C33 P1 Ni1 115.7(2) . . ?
C11 C10 C15 115.8(5) . . ?
C11 C10 S10 121.6(5) . . ?
C15 C10 S10 122.6(4) . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 S1 121.8(4) . . ?
C10 C11 S1 115.9(4) . . ?
C11 C12 C13 122.1(5) . . ?
C14 C13 C12 115.5(5) . . ?
C14 C13 C16 122.2(5) . . ?
C12 C13 C16 122.2(5) . . ?
C15 C14 C13 123.3(6) . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 S2 117.0(5) . 2_566 ?
C10 C15 S2 122.6(4) . 2_566 ?
C17 C16 C13 113.4(5) . . ?
C17 C16 C19 109.7(6) . . ?
C13 C16 C19 111.7(5) . . ?
C17 C16 C18 107.7(5) . . ?
C13 C16 C18 106.2(5) . . ?
C19 C16 C18 107.9(5) . . ?
C21 C20 C25 115.7(5) . . ?
C21 C20 S20 123.5(4) . . ?
C25 C20 S20 120.7(4) . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 S2 122.3(4) . . ?
C22 C21 S2 117.1(5) . . ?
C23 C22 C21 122.9(6) . . ?
C24 C23 C22 116.3(6) . . ?
C24 C23 C26 122.5(6) . . ?
C22 C23 C26 121.2(6) . . ?
C23 C24 C25 122.0(6) . . ?
C24 C25 C20 121.4(5) . . ?
C24 C25 S1 122.2(5) . . ?
C20 C25 S1 116.0(4) . . ?
C29 C26 C28 108.5(7) . . ?
C29 C26 C27 110.4(7) . . ?
C28 C26 C27 105.6(6) . . ?
C29 C26 C23 112.2(6) . . ?
C28 C26 C23 112.4(6) . . ?
C27 C26 C23 107.7(6) . . ?
S21 Ni2 S220 92.00(7) . . ?
S21 Ni2 S210 91.66(7) . . ?
S220 Ni2 S210 151.12(8) . . ?
S21 Ni2 P2 164.14(7) . . ?
S220 Ni2 P2 91.74(7) . . ?
S210 Ni2 P2 92.49(7) . . ?
C231 P2 C233 104.9(5) . . ?
C231 P2 C232 103.7(4) . . ?
C233 P2 C232 103.0(4) . . ?
C231 P2 Ni2 113.1(3) . . ?
C233 P2 Ni2 115.1(3) . . ?
C232 P2 Ni2 115.6(3) . . ?
C225 S21 C211 107.4(3) . . ?
C225 S21 Ni2 103.2(2) . . ?
C211 S21 Ni2 103.61(19) . . ?
C215 S22 C221 103.1(3) 2_655 . ?
C210 S210 Ni2 101.3(2) . . ?
C220 S220 Ni2 101.5(2) . . ?
C211 C210 C215 116.6(5) . . ?
C211 C210 S210 120.9(5) . . ?
C215 C210 S210 122.5(5) . . ?
C212 C211 C210 122.3(6) . . ?
C212 C211 S21 121.4(5) . . ?
C210 C211 S21 115.9(5) . . ?
C211 C212 C213 121.3(6) . . ?
C214 C213 C212 115.3(6) . . ?
C214 C213 C216 121.6(6) . . ?
C212 C213 C216 123.1(5) . . ?
C215 C214 C213 124.2(6) . . ?
C214 C215 C210 119.2(5) . . ?
C214 C215 S22 117.6(5) . 2_655 ?
C210 C215 S22 123.2(5) . 2_655 ?
C217 C216 C213 112.9(5) . . ?
C217 C216 C218 108.2(6) . . ?
C213 C216 C218 111.0(5) . . ?
C217 C216 C219 108.5(6) . . ?
C213 C216 C219 108.0(5) . . ?
C218 C216 C219 108.1(6) . . ?
C221 C220 C225 116.4(5) . . ?
C221 C220 S220 122.8(5) . . ?
C225 C220 S220 120.6(5) . . ?
C222 C221 C220 120.4(5) . . ?
C222 C221 S22 116.1(5) . . ?
C220 C221 S22 123.5(5) . . ?
C221 C222 C223 122.8(6) . . ?
C224 C223 C222 116.5(6) . . ?
C224 C223 C226 121.5(6) . . ?
C222 C223 C226 121.8(6) . . ?
C223 C224 C225 120.9(6) . . ?
C224 C225 C220 122.4(5) . . ?
C224 C225 S21 120.7(5) . . ?
C220 C225 S21 116.7(4) . . ?
C228 C226 C227 108.8(6) . . ?
C228 C226 C229 109.4(6) . . ?
C227 C226 C229 107.1(6) . . ?
C228 C226 C223 112.1(5) . . ?
C227 C226 C223 112.0(5) . . ?
C229 C226 C223 107.2(5) . . ?
C302 C300 C301 123(2) 2_556 . ?
C300 C301 C302 112.9(19) . . ?
C300 C302 C301 124.4(19) 2_556 . ?
C401 C400 C402 119.6(14) . 2_656 ?
C400 C401 C402 120.8(12) . . ?
C400 C402 C401 119.6(13) 2_656 . ?
C501 C500 C505 121.4(12) . . ?
C500 C501 C502 118.7(12) . . ?
C501 C502 C503 120.5(11) . . ?
C502 C503 C504 119.3(11) . . ?
C505 C504 C503 120.7(11) . . ?
C504 C505 C500 119.3(11) . . ?
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 2.1443(17) . ?
Ni1 S10 2.1556(17) . ?
Ni1 P1 2.1587(18) . ?
Ni1 S20 2.1661(17) . ?
S1 C25 1.784(6) . ?
S1 C11 1.785(6) . ?
S2 C15 1.779(6) 2_566 ?
S2 C21 1.796(6) . ?
S10 C10 1.752(6) . ?
S20 C20 1.756(6) . ?
P1 C31 1.798(6) . ?
P1 C32 1.804(6) . ?
P1 C33 1.819(6) . ?
C10 C11 1.393(7) . ?
C10 C15 1.414(7) . ?
C11 C12 1.380(7) . ?
C12 C13 1.392(7) . ?
C13 C14 1.391(7) . ?
C13 C16 1.521(7) . ?
C14 C15 1.381(7) . ?
C15 S2 1.779(6) 2_566 ?
C16 C17 1.518(8) . ?
C16 C19 1.521(8) . ?
C16 C18 1.554(8) . ?
C20 C21 1.388(7) . ?
C20 C25 1.410(7) . ?
C21 C22 1.399(7) . ?
C22 C23 1.374(7) . ?
C23 C24 1.374(7) . ?
C23 C26 1.536(8) . ?
C24 C25 1.385(7) . ?
C26 C29 1.487(9) . ?
C26 C28 1.514(8) . ?
C26 C27 1.529(10) . ?
Ni2 S21 2.1472(17) . ?
Ni2 S220 2.1585(19) . ?
Ni2 S210 2.1587(18) . ?
Ni2 P2 2.1633(19) . ?
P2 C231 1.763(7) . ?
P2 C233 1.786(7) . ?
P2 C232 1.792(7) . ?
S21 C225 1.792(6) . ?
S21 C211 1.797(6) . ?
S22 C215 1.771(6) 2_655 ?
S22 C221 1.781(6) . ?
S210 C210 1.766(6) . ?
S220 C220 1.758(6) . ?
C210 C211 1.388(7) . ?
C210 C215 1.403(7) . ?
C211 C212 1.381(7) . ?
C212 C213 1.398(7) . ?
C213 C214 1.390(7) . ?
C213 C216 1.526(8) . ?
C214 C215 1.385(7) . ?
C215 S22 1.771(6) 2_655 ?
C216 C217 1.516(8) . ?
C216 C218 1.528(8) . ?
C216 C219 1.532(8) . ?
C220 C221 1.388(7) . ?
C220 C225 1.391(7) . ?
C221 C222 1.387(7) . ?
C222 C223 1.392(8) . ?
C223 C224 1.377(7) . ?
C223 C226 1.536(8) . ?
C224 C225 1.388(7) . ?
C226 C228 1.513(8) . ?
C226 C227 1.523(9) . ?
C226 C229 1.533(9) . ?
C300 C302 1.311(17) 2_556 ?
C300 C301 1.34(2) . ?
C301 C302 1.40(2) . ?
C302 C300 1.311(17) 2_556 ?
C400 C401 1.318(14) . ?
C400 C402 1.336(15) 2_656 ?
C401 C402 1.362(15) . ?
C402 C400 1.336(15) 2_656 ?
C500 C501 1.330(14) . ?
C500 C505 1.345(14) . ?
C501 C502 1.333(14) . ?
C502 C503 1.340(13) . ?
C503 C504 1.348(13) . ?
C504 C505 1.306(13) . ?
