#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105702.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_4105702
loop_
_publ_author_name
'Charles W. Machan'
'Alexander M. Spokoyny'
'Matthew R. Jones'
'Amy A. Sarjeant'
'Charlotte L. Stern'
'Chad A. Mirkin'
_publ_contact_author_address
;
Department of Chemistry and the International Institute for Nanotechnology, 
Northwestern University, 2145 Sheridan Road, Evanston, IL, 60208, USA.
;
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_fax         847-467-5123
_publ_contact_author_name        'Chad A. Mirkin'
_publ_section_title
;
 Plasticity of the Nickel(II) Coordination Environment in Complexes with
 Hemilabile Phosphino Thioether Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3023
_journal_page_last               3033
_journal_paper_doi               10.1021/ja109624m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C94 H58 B2 F48 Ni P2 S2'
_chemical_formula_weight         2305.79
_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
_audit_update_record
;
2010-04-08 # Formatted by publCIF
;
_cell_angle_alpha                97.6440(10)
_cell_angle_beta                 112.0960(10)
_cell_angle_gamma                93.6610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1060(2)
_cell_length_b                   13.9986(2)
_cell_length_c                   14.1567(2)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.34
_cell_volume                     2366.71(6)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            58483
_diffrn_reflns_theta_full        30.78
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8250
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         14468
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0420
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                9688
_reflns_number_total             14468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109624m_si_002_3.cif
_cod_data_source_block           n0124
_cod_database_code               4105702
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
Ni01 Ni 0.5000 1.0000 0.0000 0.01572(7) Uani 1 2 d S . .
S1 S 0.64992(3) 0.93262(3) 0.01173(3) 0.01797(9) Uani 1 1 d . . .
P1 P 0.41117(4) 0.86420(3) 0.00967(3) 0.01722(9) Uani 1 1 d . . .
F1 F 0.24800(11) 1.03858(9) 0.25382(10) 0.0440(3) Uani 1 1 d . . .
F2 F 0.32218(10) 1.05879(10) 0.41820(10) 0.0444(3) Uani 1 1 d . . .
F3 F 0.22079(11) 1.16259(8) 0.34303(12) 0.0468(3) Uani 1 1 d . . .
F4 F -0.13561(10) 1.13593(7) 0.36966(10) 0.0373(3) Uani 1 1 d . . .
F5 F -0.18668(9) 1.00856(8) 0.41790(8) 0.0280(2) Uani 1 1 d . . .
F6 F -0.23470(9) 1.01365(8) 0.25696(8) 0.0313(3) Uani 1 1 d . . .
F7 F -0.36581(12) 0.71350(15) 0.42317(15) 0.0588(7) Uani 0.881(4) 1 d PU A 1
F8 F -0.37909(12) 0.56270(13) 0.37630(16) 0.0503(5) Uani 0.881(4) 1 d PU A 1
F9 F -0.37748(15) 0.6547(2) 0.27041(14) 0.0614(8) Uani 0.881(4) 1 d PU A 1
F7A F -0.3555(9) 0.7467(9) 0.3386(14) 0.062(4) Uani 0.119(4) 1 d PU A 2
F8A F -0.3777(10) 0.6321(16) 0.4247(10) 0.061(5) Uani 0.119(4) 1 d PU A 2
F9A F -0.3830(11) 0.6028(12) 0.2920(12) 0.059(5) Uani 0.119(4) 1 d PU A 2
F10 F -0.03607(9) 0.57507(9) 0.69351(9) 0.0359(3) Uani 1 1 d . . .
F11 F 0.06735(11) 0.70908(8) 0.72224(8) 0.0424(3) Uani 1 1 d . . .
F12 F 0.11240(10) 0.57689(9) 0.66397(9) 0.0397(3) Uani 1 1 d . . .
F13 F -0.13242(11) 0.39450(7) 0.08515(8) 0.0362(3) Uani 1 1 d . . .
F14 F -0.28251(9) 0.44613(7) -0.00726(9) 0.0320(3) Uani 1 1 d . . .
F15 F -0.16105(9) 0.41378(7) -0.07006(8) 0.0290(2) Uani 1 1 d . . .
F16 F -0.10355(11) 0.85743(9) -0.03949(10) 0.0442(3) Uani 1 1 d . . .
F17 F -0.10296(18) 0.73773(10) -0.14857(10) 0.0840(7) Uani 1 1 d . . .
F18 F 0.04792(11) 0.80949(10) -0.03138(12) 0.0514(4) Uani 1 1 d . . .
F19 F 0.24754(9) 0.42519(8) 0.28380(9) 0.0346(3) Uani 1 1 d . . .
F20 F 0.34952(11) 0.51815(9) 0.23809(9) 0.0393(3) Uani 1 1 d . . .
F21 F 0.41959(10) 0.46650(8) 0.38158(9) 0.0415(3) Uani 1 1 d . . .
F22 F 0.49166(12) 0.84610(10) 0.60277(9) 0.0563(4) Uani 1 1 d . . .
F23 F 0.49538(12) 0.71947(10) 0.67169(9) 0.0555(4) Uani 1 1 d . . .
F24 F 0.37829(9) 0.81697(9) 0.67279(8) 0.0373(3) Uani 1 1 d . . .
C1 C 0.62327(15) 0.86361(13) -0.11474(14) 0.0239(4) Uani 1 1 d . . .
H1A H 0.6025 0.9066 -0.1665 0.036 Uiso 1 1 calc R . .
H1B H 0.5626 0.8112 -0.1324 0.036 Uiso 1 1 calc R . .
H1C H 0.6903 0.8357 -0.1137 0.036 Uiso 1 1 calc R . .
C2 C 0.75826(15) 1.02854(12) 0.02117(15) 0.0244(4) Uani 1 1 d . . .
H2A H 0.8318 1.0146 0.0676 0.029 Uiso 1 1 calc R . .
H2B H 0.7598 1.0298 -0.0480 0.029 Uiso 1 1 calc R . .
C3 C 0.26528(14) 0.87327(12) -0.06317(14) 0.0221(4) Uani 1 1 d . . .
H3A H 0.2501 0.8684 -0.1378 0.027 Uiso 1 1 calc R . .
H3B H 0.2177 0.8203 -0.0542 0.027 Uiso 1 1 calc R . .
C4 C 0.42725(14) 0.86497(12) 0.14217(13) 0.0188(3) Uani 1 1 d . . .
C5 C 0.51087(15) 0.92826(13) 0.22193(13) 0.0236(4) Uani 1 1 d . . .
H5 H 0.5581 0.9723 0.2064 0.028 Uiso 1 1 calc R . .
C6 C 0.52533(17) 0.92711(15) 0.32396(15) 0.0307(4) Uani 1 1 d . . .
H6 H 0.5829 0.9698 0.3784 0.037 Uiso 1 1 calc R . .
C7 C 0.45573(17) 0.86365(14) 0.34613(15) 0.0298(4) Uani 1 1 d . . .
H7 H 0.4654 0.8630 0.4160 0.036 Uiso 1 1 calc R . .
C8 C 0.37237(18) 0.80123(14) 0.26761(16) 0.0304(4) Uani 1 1 d . . .
H8 H 0.3246 0.7582 0.2837 0.036 Uiso 1 1 calc R . .
C9 C 0.35771(16) 0.80082(13) 0.16553(15) 0.0262(4) Uani 1 1 d . . .
H9 H 0.3007 0.7572 0.1117 0.031 Uiso 1 1 calc R . .
C10 C 0.44047(15) 0.74662(12) -0.03509(13) 0.0203(3) Uani 1 1 d . . .
C11 C 0.53303(16) 0.70949(13) 0.02921(15) 0.0256(4) Uani 1 1 d . . .
H11 H 0.5753 0.7434 0.0972 0.031 Uiso 1 1 calc R . .
C12 C 0.56326(18) 0.62297(14) -0.00617(16) 0.0321(4) Uani 1 1 d . . .
H12 H 0.6264 0.5975 0.0373 0.039 Uiso 1 1 calc R . .
C13 C 0.50087(19) 0.57382(14) -0.10535(17) 0.0341(5) Uani 1 1 d . . .
H13 H 0.5222 0.5150 -0.1299 0.041 Uiso 1 1 calc R . .
C14 C 0.40850(18) 0.60910(14) -0.16867(16) 0.0326(5) Uani 1 1 d . . .
H14 H 0.3656 0.5740 -0.2360 0.039 Uiso 1 1 calc R . .
C15 C 0.37795(16) 0.69611(13) -0.13417(14) 0.0256(4) Uani 1 1 d . . .
H15 H 0.3146 0.7210 -0.1781 0.031 Uiso 1 1 calc R . .
C16 C 0.04237(13) 0.84985(11) 0.34068(12) 0.0155(3) Uani 1 1 d . . .
C17 C 0.13021(14) 0.91005(11) 0.33695(12) 0.0168(3) Uani 1 1 d . . .
H17 H 0.1922 0.8816 0.3317 0.020 Uiso 1 1 calc R . .
C18 C 0.12989(14) 1.01029(12) 0.34068(13) 0.0180(3) Uani 1 1 d . . .
C19 C 0.04074(14) 1.05500(12) 0.34667(12) 0.0188(3) Uani 1 1 d . . .
H19 H 0.0397 1.1230 0.3482 0.023 Uiso 1 1 calc R . .
C20 C -0.04706(14) 0.99676(11) 0.35039(12) 0.0167(3) Uani 1 1 d . . .
C21 C -0.04583(14) 0.89735(11) 0.34821(12) 0.0166(3) Uani 1 1 d . . .
H21 H -0.1070 0.8602 0.3520 0.020 Uiso 1 1 calc R . .
C22 C 0.22925(16) 1.06785(13) 0.33930(15) 0.0249(4) Uani 1 1 d . . .
C23 C -0.14890(15) 1.03896(11) 0.34998(13) 0.0194(3) Uani 1 1 d . . .
C24 C -0.03229(14) 0.68801(11) 0.38909(12) 0.0156(3) Uani 1 1 d . . .
C25 C -0.14867(14) 0.67907(11) 0.35128(13) 0.0173(3) Uani 1 1 d . . .
H25 H -0.1887 0.6904 0.2831 0.021 Uiso 1 1 calc R . .
C26 C -0.20755(14) 0.65422(12) 0.41022(13) 0.0196(3) Uani 1 1 d . A .
C27 C -0.15290(15) 0.63546(12) 0.50975(13) 0.0212(4) Uani 1 1 d . . .
H27 H -0.1929 0.6193 0.5503 0.025 Uiso 1 1 calc R . .
C28 C -0.03831(14) 0.64113(11) 0.54798(13) 0.0176(3) Uani 1 1 d . . .
C29 C 0.02015(14) 0.66653(11) 0.48873(13) 0.0169(3) Uani 1 1 d . . .
H29 H 0.0987 0.6694 0.5171 0.020 Uiso 1 1 calc R . .
C30 C -0.33109(16) 0.64974(15) 0.36937(15) 0.0279(4) Uani 1 1 d . . .
C31 C 0.02528(15) 0.62515(12) 0.65550(13) 0.0219(4) Uani 1 1 d . . .
C32 C -0.02288(13) 0.68881(11) 0.20034(12) 0.0149(3) Uani 1 1 d . . .
C33 C -0.07415(13) 0.59284(11) 0.16051(12) 0.0162(3) Uani 1 1 d . . .
H33 H -0.0792 0.5515 0.2071 0.019 Uiso 1 1 calc R . .
C34 C -0.11784(13) 0.55635(11) 0.05493(12) 0.0159(3) Uani 1 1 d . . .
C35 C -0.11386(14) 0.61467(12) -0.01647(13) 0.0194(3) Uani 1 1 d . . .
H35 H -0.1439 0.5900 -0.0886 0.023 Uiso 1 1 calc R . .
C36 C -0.06467(14) 0.70977(12) 0.02121(13) 0.0184(3) Uani 1 1 d . . .
C37 C -0.02009(14) 0.74561(11) 0.12710(13) 0.0171(3) Uani 1 1 d . . .
H37 H 0.0135 0.8111 0.1503 0.021 Uiso 1 1 calc R . .
C38 C -0.17258(15) 0.45384(12) 0.01627(13) 0.0202(3) Uani 1 1 d . . .
C39 C -0.05676(16) 0.77665(13) -0.05036(14) 0.0250(4) Uani 1 1 d . . .
C40 C 0.16330(13) 0.69875(11) 0.37149(12) 0.0153(3) Uani 1 1 d . . .
C41 C 0.19527(14) 0.61663(11) 0.32712(12) 0.0157(3) Uani 1 1 d . . .
H41 H 0.1443 0.5801 0.2634 0.019 Uiso 1 1 calc R . .
C42 C 0.29948(14) 0.58681(11) 0.37353(12) 0.0166(3) Uani 1 1 d . . .
C43 C 0.37651(14) 0.63703(12) 0.46641(13) 0.0182(3) Uani 1 1 d . . .
H43 H 0.4474 0.6164 0.4979 0.022 Uiso 1 1 calc R . .
C44 C 0.34658(14) 0.71897(12) 0.51232(12) 0.0172(3) Uani 1 1 d . . .
C45 C 0.24339(14) 0.74911(11) 0.46540(12) 0.0165(3) Uani 1 1 d . . .
H45 H 0.2262 0.8060 0.4980 0.020 Uiso 1 1 calc R . .
C46 C 0.32914(14) 0.49978(12) 0.32069(13) 0.0209(4) Uani 1 1 d . . .
C47 C 0.42784(14) 0.77413(12) 0.61383(13) 0.0212(4) Uani 1 1 d . . .
B1 B 0.03770(15) 0.73055(13) 0.32543(14) 0.0151(3) Uani 1 1 d . . .
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'
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
S1 Ni01 S1 180.0 . 2_675
S1 Ni01 P1 86.779(15) . 2_675
S1 Ni01 P1 93.221(15) 2_675 2_675
S1 Ni01 P1 93.221(15) . .
S1 Ni01 P1 86.779(15) 2_675 .
P1 Ni01 P1 180.0 2_675 .
C1 S1 C2 100.41(8) . .
C1 S1 Ni01 107.10(6) . .
C2 S1 Ni01 108.18(6) . .
C10 P1 C4 106.30(8) . .
C10 P1 C3 108.03(8) . .
C4 P1 C3 106.53(8) . .
C10 P1 Ni01 121.66(5) . .
C4 P1 Ni01 109.02(6) . .
C3 P1 Ni01 104.44(6) . .
S1 C1 H1A 109.5 . .
S1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
S1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 S1 109.93(12) 2_675 .
C3 C2 H2A 109.7 2_675 .
S1 C2 H2A 109.7 . .
C3 C2 H2B 109.7 2_675 .
S1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C2 C3 P1 106.96(12) 2_675 .
C2 C3 H3A 110.3 2_675 .
P1 C3 H3A 110.3 . .
C2 C3 H3B 110.3 2_675 .
P1 C3 H3B 110.3 . .
H3A C3 H3B 108.6 . .
C5 C4 C9 119.59(16) . .
C5 C4 P1 120.08(12) . .
C9 C4 P1 120.31(14) . .
C6 C5 C4 120.18(16) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C7 C6 C5 119.72(19) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C8 C7 C6 120.44(17) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.48(17) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C4 119.57(18) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
C15 C10 C11 119.86(16) . .
C15 C10 P1 121.51(14) . .
C11 C10 P1 118.48(14) . .
C12 C11 C10 119.96(18) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 119.6(2) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 120.83(18) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.99(19) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C10 119.75(19) . .
C14 C15 H15 120.1 . .
C10 C15 H15 120.1 . .
C21 C16 C17 115.25(14) . .
C21 C16 B1 122.22(14) . .
C17 C16 B1 122.25(14) . .
C18 C17 C16 122.46(15) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C19 C18 C17 120.96(15) . .
C19 C18 C22 121.07(15) . .
C17 C18 C22 117.97(15) . .
C18 C19 C20 117.51(15) . .
C18 C19 H19 121.2 . .
C20 C19 H19 121.2 . .
C19 C20 C21 121.42(15) . .
C19 C20 C23 120.35(14) . .
C21 C20 C23 118.12(14) . .
C20 C21 C16 122.39(15) . .
C20 C21 H21 118.8 . .
C16 C21 H21 118.8 . .
F3 C22 F2 107.05(15) . .
F3 C22 F1 106.15(15) . .
F2 C22 F1 105.40(15) . .
F3 C22 C18 113.34(15) . .
F2 C22 C18 112.14(15) . .
F1 C22 C18 112.23(15) . .
F4 C23 F5 106.83(13) . .
F4 C23 F6 105.63(14) . .
F5 C23 F6 104.96(13) . .
F4 C23 C20 113.56(14) . .
F5 C23 C20 113.37(14) . .
F6 C23 C20 111.81(13) . .
C29 C24 C25 115.26(14) . .
C29 C24 B1 122.28(14) . .
C25 C24 B1 122.22(14) . .
C26 C25 C24 122.34(16) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C27 C26 C25 120.97(16) . .
C27 C26 C30 118.06(15) . .
C25 C26 C30 120.95(16) . .
C28 C27 C26 117.94(15) . .
C28 C27 H27 121.0 . .
C26 C27 H27 121.0 . .
C27 C28 C29 120.78(16) . .
C27 C28 C31 120.44(14) . .
C29 C28 C31 118.70(15) . .
C28 C29 C24 122.66(16) . .
C28 C29 H29 118.7 . .
C24 C29 H29 118.7 . .
F9A C30 F8A 104.3(13) . .
F9A C30 F7 126.7(7) . .
F8A C30 F7 54.0(10) . .
F9A C30 F9 38.9(11) . .
F8A C30 F9 126.8(7) . .
F7 C30 F9 110.3(2) . .
F9A C30 F8 65.7(11) . .
F8A C30 F8 50.6(10) . .
F7 C30 F8 103.47(17) . .
F9 C30 F8 103.52(18) . .
F9A C30 C26 119.3(7) . .
F8A C30 C26 118.5(7) . .
F7 C30 C26 113.20(16) . .
F9 C30 C26 114.14(16) . .
F8 C30 C26 111.22(16) . .
F9A C30 F7A 98.0(11) . .
F8A C30 F7A 109.3(11) . .
F7 C30 F7A 58.9(6) . .
F9 C30 F7A 61.4(6) . .
F8 C30 F7A 143.5(4) . .
C26 C30 F7A 105.3(4) . .
F10 C31 F12 106.22(14) . .
F10 C31 F11 106.03(14) . .
F12 C31 F11 105.38(15) . .
F10 C31 C28 113.12(14) . .
F12 C31 C28 113.22(14) . .
F11 C31 C28 112.25(14) . .
C37 C32 C33 115.70(14) . .
C37 C32 B1 121.57(14) . .
C33 C32 B1 122.61(14) . .
C34 C33 C32 122.05(15) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C33 C34 C35 121.03(15) . .
C33 C34 C38 120.02(14) . .
C35 C34 C38 118.93(14) . .
C36 C35 C34 117.76(15) . .
C36 C35 H35 121.1 . .
C34 C35 H35 121.1 . .
C35 C36 C37 120.94(15) . .
C35 C36 C39 120.94(15) . .
C37 C36 C39 118.11(14) . .
C36 C37 C32 122.50(15) . .
C36 C37 H37 118.7 . .
C32 C37 H37 118.7 . .
F15 C38 F13 105.96(13) . .
F15 C38 F14 105.65(13) . .
F13 C38 F14 105.90(14) . .
F15 C38 C34 112.90(13) . .
F13 C38 C34 113.11(14) . .
F14 C38 C34 112.69(14) . .
F17 C39 F18 106.84(17) . .
F17 C39 F16 106.61(17) . .
F18 C39 F16 103.90(14) . .
F17 C39 C36 114.06(15) . .
F18 C39 C36 112.33(16) . .
F16 C39 C36 112.38(14) . .
C41 C40 C45 115.52(15) . .
C41 C40 B1 123.65(14) . .
C45 C40 B1 120.59(14) . .
C42 C41 C40 122.07(15) . .
C42 C41 H41 119.0 . .
C40 C41 H41 119.0 . .
C43 C42 C41 121.36(15) . .
C43 C42 C46 119.36(15) . .
C41 C42 C46 119.27(15) . .
C42 C43 C44 117.69(16) . .
C42 C43 H43 121.2 . .
C44 C43 H43 121.2 . .
C45 C44 C43 120.83(15) . .
C45 C44 C47 120.27(14) . .
C43 C44 C47 118.90(15) . .
C44 C45 C40 122.52(15) . .
C44 C45 H45 118.7 . .
C40 C45 H45 118.7 . .
F21 C46 F19 106.84(14) . .
F21 C46 F20 105.86(14) . .
F19 C46 F20 105.11(14) . .
F21 C46 C42 113.33(14) . .
F19 C46 C42 112.81(14) . .
F20 C46 C42 112.26(14) . .
F23 C47 F22 106.71(16) . .
F23 C47 F24 105.49(14) . .
F22 C47 F24 104.93(14) . .
F23 C47 C44 113.59(14) . .
F22 C47 C44 112.65(14) . .
F24 C47 C44 112.78(14) . .
C40 B1 C24 108.32(13) . .
C40 B1 C32 110.00(13) . .
C24 B1 C32 111.58(13) . .
C40 B1 C16 110.68(13) . .
C24 B1 C16 109.06(12) . .
C32 B1 C16 107.21(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 S1 2.1934(4) .
Ni01 S1 2.1934(4) 2_675
Ni01 P1 2.2124(4) 2_675
Ni01 P1 2.2124(4) .
S1 C1 1.8130(17) .
S1 C2 1.8446(17) .
P1 C10 1.8012(17) .
P1 C4 1.8055(17) .
P1 C3 1.8215(18) .
F1 C22 1.341(2) .
F2 C22 1.335(2) .
F3 C22 1.334(2) .
F4 C23 1.3354(18) .
F5 C23 1.3382(19) .
F6 C23 1.355(2) .
F7 C30 1.310(2) .
F8 C30 1.368(2) .
F9 C30 1.314(3) .
F7A C30 1.497(12) .
F8A C30 1.199(11) .
F9A C30 1.134(12) .
F10 C31 1.3347(19) .
F11 C31 1.344(2) .
F12 C31 1.338(2) .
F13 C38 1.343(2) .
F14 C38 1.345(2) .
F15 C38 1.3411(19) .
F16 C39 1.339(2) .
F17 C39 1.311(2) .
F18 C39 1.332(2) .
F19 C46 1.341(2) .
F20 C46 1.346(2) .
F21 C46 1.332(2) .
F22 C47 1.331(2) .
F23 C47 1.322(2) .
F24 C47 1.3425(19) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.521(2) 2_675
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C2 1.521(2) 2_675
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.393(2) .
C4 C9 1.396(2) .
C5 C6 1.387(2) .
C5 H5 0.9500 .
C6 C7 1.381(3) .
C6 H6 0.9500 .
C7 C8 1.378(3) .
C7 H7 0.9500 .
C8 C9 1.384(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.392(2) .
C10 C11 1.395(3) .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C12 C13 1.386(3) .
C12 H12 0.9500 .
C13 C14 1.375(3) .
C13 H13 0.9500 .
C14 C15 1.390(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.401(2) .
C16 C17 1.404(2) .
C16 B1 1.649(2) .
C17 C18 1.397(2) .
C17 H17 0.9500 .
C18 C19 1.385(2) .
C18 C22 1.495(2) .
C19 C20 1.389(2) .
C19 H19 0.9500 .
C20 C21 1.389(2) .
C20 C23 1.492(2) .
C21 H21 0.9500 .
C24 C29 1.401(2) .
C24 C25 1.404(2) .
C24 B1 1.644(2) .
C25 C26 1.393(2) .
C25 H25 0.9500 .
C26 C27 1.389(2) .
C26 C30 1.494(2) .
C27 C28 1.384(2) .
C27 H27 0.9500 .
C28 C29 1.395(2) .
C28 C31 1.491(2) .
C29 H29 0.9500 .
C32 C37 1.397(2) .
C32 C33 1.405(2) .
C32 B1 1.648(2) .
C33 C34 1.392(2) .
C33 H33 0.9500 .
C34 C35 1.395(2) .
C34 C38 1.496(2) .
C35 C36 1.384(2) .
C35 H35 0.9500 .
C36 C37 1.394(2) .
C36 C39 1.494(2) .
C37 H37 0.9500 .
C40 C41 1.400(2) .
C40 C45 1.405(2) .
C40 B1 1.642(2) .
C41 C42 1.394(2) .
C41 H41 0.9500 .
C42 C43 1.381(2) .
C42 C46 1.494(2) .
C43 C44 1.394(2) .
C43 H43 0.9500 .
C44 C45 1.386(2) .
C44 C47 1.498(2) .
C45 H45 0.9500 .
