#------------------------------------------------------------------------------
#$Date: 2019-11-26 17:18:24 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/96/4089624.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_4089624
loop_
_publ_author_name
'Suseno, Sandy'
'Horak, Kyle T.'
'Day, Michael W.'
'Agapie, Theodor'
_publ_section_title
;
 Trinuclear Nickel Complexes with Metal-Arene Interactions Supported by
 Tris- and Bis(phosphinoaryl)benzene Frameworks.
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6883
_journal_page_last               6886
_journal_paper_doi               10.1021/om400976x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C152.43 H215.1 F6 I2 Ni4 O6 P6 S2'
_chemical_formula_weight         2996.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.033(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7297(7)
_cell_length_b                   19.8722(7)
_cell_length_c                   25.1292(11)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      2.21
_cell_volume                     7682.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            237319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.49
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3143
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.819
_refine_diff_density_min         -3.463
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         33531
_refine_ls_number_restraints     538
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+14.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                22175
_reflns_number_total             33531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sds06.cif
_cod_data_source_block           sds06
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C152.43 H215.10 F6 I2 Ni4 O6 P6 S2'
_cod_database_code               4089624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.18582(2) 0.098727(14) 0.290875(12) 0.01113(6) Uani 1 1 d . . .
Ni2 Ni 0.28028(2) 0.265865(15) 0.371238(12) 0.01351(6) Uani 1 1 d . . .
I I 0.198575(13) 0.373575(9) 0.364798(9) 0.02877(5) Uani 1 1 d . . .
P1 P 0.13312(4) 0.09458(3) 0.20154(2) 0.01238(10) Uani 1 1 d . . .
P2 P 0.23873(4) -0.00008(3) 0.32337(2) 0.01360(11) Uani 1 1 d . . .
P3 P 0.39044(4) 0.28083(3) 0.43801(3) 0.01591(11) Uani 1 1 d . . .
F1 F 0.26983(16) 0.16668(10) 0.04496(9) 0.0407(5) Uani 1 1 d . . .
F2 F 0.22634(15) 0.22438(11) -0.02826(8) 0.0371(5) Uani 1 1 d . . .
F3 F 0.34475(13) 0.25076(12) 0.02699(9) 0.0402(5) Uani 1 1 d . . .
O1 O 0.25092(15) 0.27958(12) 0.11624(9) 0.0299(5) Uani 1 1 d . . .
O2 O 0.11823(14) 0.25331(13) 0.05073(9) 0.0300(5) Uani 1 1 d . . .
O3 O 0.2078(2) 0.34772(12) 0.03498(12) 0.0440(7) Uani 1 1 d . . .
S S 0.20320(5) 0.28392(3) 0.06095(3) 0.02078(12) Uani 1 1 d . . .
C1 C 0.16026(15) 0.20524(11) 0.28893(9) 0.0119(4) Uani 1 1 d . . .
C2 C 0.14083(15) 0.17053(11) 0.33389(9) 0.0123(4) Uani 1 1 d . . .
H2 H 0.0830 0.1678 0.3394 0.015 Uiso 1 1 calc R . .
C3 C 0.21068(15) 0.13987(11) 0.37051(9) 0.0125(4) Uani 1 1 d . . .
C4 C 0.29909(15) 0.16326(11) 0.37128(9) 0.0139(4) Uani 1 1 d . . .
H4 H 0.3430 0.1556 0.4029 0.017 Uiso 1 1 calc R . .
C5 C 0.32152(15) 0.19717(11) 0.32609(9) 0.0123(4) Uani 1 1 d . . .
C6 C 0.24924(15) 0.22565(11) 0.28919(9) 0.0130(4) Uani 1 1 d . . .
H6 H 0.2594 0.2589 0.2641 0.016 Uiso 1 1 calc R . .
C7 C 0.08677(15) 0.23687(11) 0.24992(9) 0.0126(4) Uani 1 1 d . . .
C8 C 0.02648(16) 0.27509(12) 0.27081(10) 0.0162(4) Uani 1 1 d . . .
H8 H 0.0353 0.2814 0.3090 0.019 Uiso 1 1 calc R . .
C9 C -0.04617(17) 0.30426(13) 0.23732(11) 0.0197(5) Uani 1 1 d . . .
C10 C -0.05560(17) 0.29507(14) 0.18122(11) 0.0210(5) Uani 1 1 d . . .
H10 H -0.1035 0.3151 0.1571 0.025 Uiso 1 1 calc R . .
C11 C 0.00377(17) 0.25729(12) 0.16011(10) 0.0184(4) Uani 1 1 d . . .
H11 H -0.0043 0.2521 0.1218 0.022 Uiso 1 1 calc R . .
C12 C 0.07513(16) 0.22666(11) 0.19369(10) 0.0143(4) Uani 1 1 d . . .
C13 C -0.1104(2) 0.34561(17) 0.26202(14) 0.0291(6) Uani 1 1 d . . .
C14 C -0.1945(3) 0.3585(3) 0.2212(2) 0.0693(17) Uani 1 1 d . . .
H14A H -0.2371 0.3788 0.2397 0.104 Uiso 1 1 calc R . .
H14B H -0.2173 0.3159 0.2045 0.104 Uiso 1 1 calc R . .
H14C H -0.1833 0.3892 0.1929 0.104 Uiso 1 1 calc R . .
C15 C -0.0700(3) 0.4085(3) 0.2841(3) 0.083(2) Uani 1 1 d . . .
H15A H -0.0121 0.3992 0.3060 0.125 Uiso 1 1 calc R . .
H15B H -0.1059 0.4297 0.3069 0.125 Uiso 1 1 calc R . .
H15C H -0.0650 0.4388 0.2541 0.125 Uiso 1 1 calc R . .
C16 C -0.1413(4) 0.3010(3) 0.3049(3) 0.0752(18) Uani 1 1 d . . .
H16A H -0.0946 0.2972 0.3373 0.113 Uiso 1 1 calc R . .
H16B H -0.1564 0.2562 0.2896 0.113 Uiso 1 1 calc R . .
H16C H -0.1924 0.3216 0.3149 0.113 Uiso 1 1 calc R . .
C17 C 0.13174(17) 0.17884(11) 0.17068(10) 0.0156(4) Uani 1 1 d . . .
H17A H 0.1917 0.1968 0.1772 0.019 Uiso 1 1 calc R . .
H17B H 0.1102 0.1752 0.1309 0.019 Uiso 1 1 calc R . .
C18 C 0.19540(17) 0.04418(11) 0.16113(10) 0.0158(4) Uani 1 1 d . . .
H18 H 0.1979 -0.0029 0.1755 0.019 Uiso 1 1 calc R . .
C19 C 0.28864(18) 0.07074(14) 0.17192(11) 0.0209(5) Uani 1 1 d . . .
H19A H 0.3260 0.0382 0.1584 0.031 Uiso 1 1 calc R . .
H19B H 0.3096 0.0772 0.2111 0.031 Uiso 1 1 calc R . .
H19C H 0.2901 0.1138 0.1531 0.031 Uiso 1 1 calc R . .
C20 C 0.15988(19) 0.04018(14) 0.09956(10) 0.0207(5) Uani 1 1 d . . .
H20A H 0.1518 0.0858 0.0845 0.031 Uiso 1 1 calc R . .
H20B H 0.1040 0.0166 0.0924 0.031 Uiso 1 1 calc R . .
H20C H 0.2011 0.0157 0.0824 0.031 Uiso 1 1 calc R . .
C21 C 0.01882(16) 0.06461(12) 0.18581(10) 0.0167(4) Uani 1 1 d . . .
H21 H 0.0212 0.0144 0.1882 0.020 Uiso 1 1 calc R . .
C22 C -0.03038(19) 0.08851(16) 0.22866(12) 0.0245(5) Uani 1 1 d . . .
H22A H -0.0397 0.1372 0.2252 0.037 Uiso 1 1 calc R . .
H22B H 0.0037 0.0781 0.2650 0.037 Uiso 1 1 calc R . .
H22C H -0.0867 0.0655 0.2232 0.037 Uiso 1 1 calc R . .
C24 C -0.03427(18) 0.08180(15) 0.12900(11) 0.0225(5) Uani 1 1 d . . .
H24A H -0.0923 0.0619 0.1244 0.034 Uiso 1 1 calc R . .
H24B H -0.0049 0.0637 0.1013 0.034 Uiso 1 1 calc R . .
H24C H -0.0395 0.1308 0.1250 0.034 Uiso 1 1 calc R . .
C25 C 0.19441(15) 0.10178(11) 0.41837(9) 0.0133(4) Uani 1 1 d . . .
C26 C 0.14367(16) 0.13259(12) 0.45113(10) 0.0157(4) Uani 1 1 d . . .
H26 H 0.1191 0.1756 0.4410 0.019 Uiso 1 1 calc R . .
C27 C 0.12825(17) 0.10195(13) 0.49813(10) 0.0176(4) Uani 1 1 d . . .
C28 C 0.16273(19) 0.03733(13) 0.51024(10) 0.0200(5) Uani 1 1 d . . .
H28 H 0.1526 0.0146 0.5416 0.024 Uiso 1 1 calc R . .
C29 C 0.21126(18) 0.00596(12) 0.47733(10) 0.0186(4) Uani 1 1 d . . .
H29 H 0.2330 -0.0381 0.4863 0.022 Uiso 1 1 calc R . .
C30 C 0.22895(16) 0.03768(12) 0.43124(9) 0.0146(4) Uani 1 1 d . . .
C31 C 0.0770(2) 0.13690(15) 0.53570(11) 0.0246(5) Uani 1 1 d . . .
C32 C 0.0520(2) 0.20874(16) 0.51820(14) 0.0311(6) Uani 1 1 d . . .
H32A H 0.1047 0.2354 0.5191 0.047 Uiso 1 1 calc R . .
H32B H 0.0185 0.2285 0.5431 0.047 Uiso 1 1 calc R . .
H32C H 0.0166 0.2086 0.4812 0.047 Uiso 1 1 calc R . .
C33 C -0.0064(3) 0.0967(2) 0.53561(18) 0.0432(9) Uani 1 1 d . . .
H33A H -0.0395 0.0920 0.4982 0.065 Uiso 1 1 calc R . .
H33B H -0.0418 0.1205 0.5574 0.065 Uiso 1 1 calc R . .
H33C H 0.0088 0.0520 0.5512 0.065 Uiso 1 1 calc R . .
C34 C 0.1327(3) 0.1384(2) 0.59374(13) 0.0430(9) Uani 1 1 d . . .
H34A H 0.1491 0.0924 0.6057 0.065 Uiso 1 1 calc R . .
H34B H 0.0994 0.1589 0.6184 0.065 Uiso 1 1 calc R . .
H34C H 0.1853 0.1650 0.5941 0.065 Uiso 1 1 calc R . .
C35 C 0.28430(17) 0.00259(12) 0.39731(10) 0.0161(4) Uani 1 1 d . . .
H35A H 0.2946 -0.0442 0.4106 0.019 Uiso 1 1 calc R . .
H35B H 0.3415 0.0254 0.4033 0.019 Uiso 1 1 calc R . .
C36 C 0.16148(18) -0.07098(12) 0.31775(10) 0.0188(5) Uani 1 1 d . . .
H36 H 0.1902 -0.1077 0.3422 0.023 Uiso 1 1 calc R . .
C37 C 0.0798(2) -0.05006(16) 0.33723(13) 0.0283(6) Uani 1 1 d . . .
H37A H 0.0508 -0.0135 0.3142 0.042 Uiso 1 1 calc R . .
H37B H 0.0958 -0.0346 0.3750 0.042 Uiso 1 1 calc R . .
H37C H 0.0404 -0.0886 0.3349 0.042 Uiso 1 1 calc R . .
C38 C 0.1375(2) -0.09936(13) 0.25996(11) 0.0244(5) Uani 1 1 d . . .
H38A H 0.1004 -0.1391 0.2596 0.037 Uiso 1 1 calc R . .
H38B H 0.1906 -0.1121 0.2478 0.037 Uiso 1 1 calc R . .
H38C H 0.1061 -0.0651 0.2354 0.037 Uiso 1 1 calc R . .
C39 C 0.33145(18) -0.03212(13) 0.29622(11) 0.0196(5) Uani 1 1 d . . .
H39 H 0.3115 -0.0360 0.2559 0.023 Uiso 1 1 calc R . .
C40 C 0.3638(2) -0.10184(14) 0.31765(13) 0.0266(6) Uani 1 1 d . . .
H40A H 0.4095 -0.1170 0.2992 0.040 Uiso 1 1 calc R . .
H40B H 0.3154 -0.1338 0.3105 0.040 Uiso 1 1 calc R . .
H40C H 0.3872 -0.0992 0.3569 0.040 Uiso 1 1 calc R . .
C41 C 0.40669(19) 0.01869(14) 0.30698(12) 0.0238(5) Uani 1 1 d . . .
H41A H 0.4354 0.0172 0.3455 0.036 Uiso 1 1 calc R . .
H41B H 0.3840 0.0641 0.2977 0.036 Uiso 1 1 calc R . .
H41C H 0.4487 0.0073 0.2846 0.036 Uiso 1 1 calc R . .
C42 C 0.41386(15) 0.20552(11) 0.32148(10) 0.0142(4) Uani 1 1 d . . .
C43 C 0.43187(16) 0.20025(12) 0.26944(10) 0.0160(4) Uani 1 1 d . . .
H43 H 0.3847 0.1941 0.2393 0.019 Uiso 1 1 calc R . .
C44 C 0.51648(16) 0.20360(13) 0.25966(12) 0.0195(5) Uani 1 1 d . . .
C45 C 0.58332(18) 0.21466(16) 0.30450(13) 0.0260(6) Uani 1 1 d . . .
H45 H 0.6414 0.2182 0.2996 0.031 Uiso 1 1 calc R . .
C46 C 0.56674(18) 0.22063(15) 0.35622(13) 0.0253(5) Uani 1 1 d . . .
H46 H 0.6142 0.2284 0.3858 0.030 Uiso 1 1 calc R . .
C47 C 0.48328(16) 0.21578(12) 0.36676(11) 0.0183(4) Uani 1 1 d . . .
C48 C 0.53274(19) 0.19077(15) 0.20244(13) 0.0247(5) Uani 1 1 d . . .
C49 C 0.5261(2) 0.11427(17) 0.19198(15) 0.0350(7) Uani 1 1 d . . .
H49A H 0.5692 0.0909 0.2196 0.052 Uiso 1 1 calc R . .
H49B H 0.5371 0.1046 0.1558 0.052 Uiso 1 1 calc R . .
H49C H 0.4677 0.0987 0.1939 0.052 Uiso 1 1 calc R . .
C50 C 0.4658(2) 0.2271(2) 0.15916(14) 0.0358(7) Uani 1 1 d . . .
H50A H 0.4072 0.2123 0.1614 0.054 Uiso 1 1 calc R . .
H50B H 0.4765 0.2167 0.1230 0.054 Uiso 1 1 calc R . .
H50C H 0.4708 0.2758 0.1654 0.054 Uiso 1 1 calc R . .
C51 C 0.6243(2) 0.2139(2) 0.19762(16) 0.0367(7) Uani 1 1 d . . .
H51A H 0.6313 0.2618 0.2066 0.055 Uiso 1 1 calc R . .
H51B H 0.6318 0.2066 0.1603 0.055 Uiso 1 1 calc R . .
H51C H 0.6680 0.1878 0.2228 0.055 Uiso 1 1 calc R . .
C52 C 0.47607(17) 0.22312(13) 0.42611(11) 0.0199(5) Uani 1 1 d . . .
H52A H 0.5326 0.2392 0.4474 0.024 Uiso 1 1 calc R . .
H52B H 0.4652 0.1781 0.4402 0.024 Uiso 1 1 calc R . .
C53 C 0.38424(19) 0.26733(16) 0.50958(11) 0.0249(5) Uani 1 1 d . . .
H53 H 0.4437 0.2732 0.5327 0.030 Uiso 1 1 calc R . .
C54 C 0.3243(2) 0.3188(2) 0.52677(14) 0.0391(8) Uani 1 1 d . . .
H54A H 0.2662 0.3147 0.5036 0.059 Uiso 1 1 calc R . .
H54B H 0.3470 0.3641 0.5231 0.059 Uiso 1 1 calc R . .
H54C H 0.3210 0.3109 0.5648 0.059 Uiso 1 1 calc R . .
C55 C 0.3525(3) 0.19609(19) 0.51843(13) 0.0367(8) Uani 1 1 d . . .
H55A H 0.3499 0.1903 0.5568 0.055 Uiso 1 1 calc R . .
H55B H 0.3928 0.1631 0.5085 0.055 Uiso 1 1 calc R . .
H55C H 0.2945 0.1894 0.4957 0.055 Uiso 1 1 calc R . .
C56 C 0.43634(17) 0.36613(13) 0.43621(10) 0.0185(4) Uani 1 1 d . . .
H56 H 0.3901 0.3987 0.4411 0.022 Uiso 1 1 calc R . .
C57 C 0.4567(2) 0.38004(13) 0.38022(11) 0.0229(5) Uani 1 1 d . . .
H57A H 0.4773 0.4264 0.3790 0.034 Uiso 1 1 calc R . .
H57B H 0.4039 0.3737 0.3520 0.034 Uiso 1 1 calc R . .
H57C H 0.5018 0.3489 0.3738 0.034 Uiso 1 1 calc R . .
C58 C 0.5154(2) 0.38044(16) 0.48108(12) 0.0281(6) Uani 1 1 d . . .
H58A H 0.5612 0.3477 0.4790 0.042 Uiso 1 1 calc R . .
H58B H 0.4992 0.3768 0.5166 0.042 Uiso 1 1 calc R . .
H58C H 0.5367 0.4260 0.4766 0.042 Uiso 1 1 calc R . .
C59 C 0.26390(19) 0.22868(14) 0.02434(12) 0.0226(5) Uani 1 1 d . . .
C1U C 0.5581(3) 0.0400(2) 0.4800(2) 0.0542(13) Uani 1 1 d . . .
H1U H 0.5981 0.0673 0.4661 0.065 Uiso 1 1 calc R . .
C2U C 0.5207(3) 0.0640(2) 0.5204(2) 0.0541(12) Uani 1 1 d . . .
H2U H 0.5345 0.1078 0.5346 0.065 Uiso 1 1 calc R . .
C3U C 0.4617(3) 0.0236(2) 0.5410(2) 0.0533(11) Uani 1 1 d . . .
H3U H 0.4355 0.0401 0.5692 0.064 Uiso 1 1 calc R . .
C1S C 0.7781(7) 0.9684(5) 0.1536(5) 0.076(2) Uani 0.667(8) 1 d PDU A 1
H1S H 0.7949 0.9509 0.1894 0.091 Uiso 0.667(8) 1 calc PR A 1
C2S C 0.7337(5) 1.0312(5) 0.1432(6) 0.072(2) Uani 0.667(8) 1 d PDU A 1
H2S H 0.7185 1.0553 0.1725 0.086 Uiso 0.667(8) 1 calc PR A 1
C3S C 0.7140(5) 1.0558(6) 0.0944(5) 0.081(2) Uani 0.667(8) 1 d PDU A 1
H3S H 0.6862 1.0984 0.0885 0.098 Uiso 0.667(8) 1 calc PR A 1
C4S C 0.7326(6) 1.0212(6) 0.0521(5) 0.082(2) Uani 0.667(8) 1 d PDU A 1
H4S H 0.7154 1.0403 0.0168 0.099 Uiso 0.667(8) 1 calc PR A 1
C5S C 0.7722(6) 0.9638(5) 0.0562(5) 0.075(2) Uani 0.667(8) 1 d PDU A 1
H5S H 0.7855 0.9419 0.0254 0.089 Uiso 0.667(8) 1 calc PR A 1
C6S C 0.7953(11) 0.9346(6) 0.1097(8) 0.077(2) Uani 0.667(8) 1 d PDU A 1
H6S H 0.8225 0.8917 0.1145 0.093 Uiso 0.667(8) 1 calc PR A 1
C1T C 0.7460(16) 0.1148(17) 0.4037(14) 0.044(3) Uani 0.349(8) 1 d PDU B 1
H1T H 0.7285 0.1256 0.4366 0.053 Uiso 0.349(8) 1 calc PR B 1
C2T C 0.8236(11) 0.1575(9) 0.3843(7) 0.065(3) Uani 0.349(8) 1 d PDU B 1
H2T H 0.8544 0.1928 0.4055 0.078 Uiso 0.349(8) 1 calc PR B 1
C3T C 0.8400(12) 0.1391(11) 0.3373(8) 0.087(4) Uani 0.349(8) 1 d PDU B 1
H3T H 0.8855 0.1604 0.3240 0.104 Uiso 0.349(8) 1 calc PR B 1
C4T C 0.7901(13) 0.0874(11) 0.3061(8) 0.082(4) Uani 0.349(8) 1 d PDU B 1
H4T H 0.8016 0.0756 0.2717 0.098 Uiso 0.349(8) 1 calc PR B 1
C5T C 0.7260(12) 0.0547(9) 0.3249(8) 0.060(3) Uani 0.349(8) 1 d PDU B 1
H5T H 0.6910 0.0214 0.3037 0.072 Uiso 0.349(8) 1 calc PR B 1
C6T C 0.7138(17) 0.0725(12) 0.3772(8) 0.051(3) Uani 0.349(8) 1 d PDU B 1
H6T H 0.6740 0.0458 0.3917 0.061 Uiso 0.349(8) 1 calc PR B 1
C1V C 0.492(3) 1.1254(19) -0.0379(15) 0.122(9) Uani 0.293(6) 1 d PDU C -1
H1VA H 0.4837 1.1048 -0.0740 0.183 Uiso 0.293(6) 1 calc PR C -1
H1VB H 0.5524 1.1417 -0.0272 0.183 Uiso 0.293(6) 1 calc PR C -1
H1VC H 0.4522 1.1632 -0.0388 0.183 Uiso 0.293(6) 1 calc PR C -1
C2V C 0.477(3) 1.0768(17) 0.0004(17) 0.102(7) Uani 0.293(6) 1 d PDU C -1
H2VA H 0.4141 1.0755 0.0017 0.122 Uiso 0.293(6) 1 calc PR C -1
H2VB H 0.5107 1.0870 0.0373 0.122 Uiso 0.293(6) 1 calc PR C -1
C3V C 0.504(4) 1.0140(15) -0.0192(16) 0.098(6) Uani 0.293(6) 1 d PDU C -1
H3VA H 0.5620 1.0184 -0.0281 0.118 Uiso 0.293(6) 1 calc PR C -1
H3VB H 0.4620 0.9988 -0.0521 0.118 Uiso 0.293(6) 1 calc PR C -1
C4V C 0.506(3) 0.9677(13) 0.0254(15) 0.082(5) Uani 0.293(6) 1 d PDU C -1
H4VA H 0.5463 0.9838 0.0586 0.099 Uiso 0.293(6) 1 calc PR C -1
H4VB H 0.4473 0.9625 0.0335 0.099 Uiso 0.293(6) 1 calc PR C -1
C5V C 0.535(2) 0.9056(14) 0.0072(12) 0.081(5) Uani 0.293(6) 1 d PDU C -1
H5VA H 0.4900 0.8854 -0.0217 0.097 Uiso 0.293(6) 1 calc PR C -1
H5VB H 0.5885 0.9126 -0.0074 0.097 Uiso 0.293(6) 1 calc PR C -1
C6V C 0.5532(13) 0.8632(12) 0.0539(10) 0.076(5) Uani 0.293(6) 1 d PDU C -1
H6VA H 0.5695 0.8183 0.0434 0.115 Uiso 0.293(6) 1 calc PR C -1
H6VB H 0.5012 0.8599 0.0695 0.115 Uiso 0.293(6) 1 calc PR C -1
H6VC H 0.6011 0.8823 0.0810 0.115 Uiso 0.293(6) 1 calc PR C -1
C1SA C 0.8042(13) 0.9673(10) 0.1903(10) 0.074(3) Uani 0.333(8) 1 d PDU A 2
H1SA H 0.8270 0.9695 0.2283 0.089 Uiso 0.333(8) 1 calc PR A 2
C2SA C 0.7554(17) 1.0047(14) 0.1682(12) 0.084(4) Uani 0.333(8) 1 d PDU A 2
H2SA H 0.7363 1.0390 0.1892 0.101 Uiso 0.333(8) 1 calc PR A 2
C3SA C 0.7197(14) 1.0044(13) 0.1104(12) 0.093(4) Uani 0.333(8) 1 d PDU A 2
H3SA H 0.6779 1.0368 0.0940 0.111 Uiso 0.333(8) 1 calc PR A 2
C4SA C 0.7498(16) 0.9541(14) 0.0794(14) 0.094(4) Uani 0.333(8) 1 d PDU A 2
H4SA H 0.7281 0.9492 0.0414 0.112 Uiso 0.333(8) 1 calc PR A 2
C5SA C 0.8044(19) 0.9181(14) 0.1043(13) 0.076(3) Uani 0.333(8) 1 d PDU A 2
H5SA H 0.8327 0.8870 0.0851 0.092 Uiso 0.333(8) 1 calc PR A 2
C6SA C 0.8271(12) 0.9203(10) 0.1590(9) 0.076(3) Uani 0.333(8) 1 d PDU A 2
H6SA H 0.8628 0.8849 0.1766 0.092 Uiso 0.333(8) 1 calc PR A 2
C1TA C 0.7617(11) 0.1201(10) 0.4031(9) 0.057(2) Uani 0.651(8) 1 d PDU B 2
H1TA H 0.7302 0.1422 0.4264 0.068 Uiso 0.651(8) 1 calc PR B 2
C2TA C 0.8344(8) 0.1323(5) 0.4071(4) 0.072(2) Uani 0.651(8) 1 d PDU B 2
H2TA H 0.8579 0.1658 0.4330 0.086 Uiso 0.651(8) 1 calc PR B 2
C3TA C 0.8875(7) 0.1054(6) 0.3803(5) 0.086(2) Uani 0.651(8) 1 d PDU B 2
H3TA H 0.9467 0.1189 0.3863 0.103 Uiso 0.651(8) 1 calc PR B 2
C4TA C 0.8534(8) 0.0537(6) 0.3407(4) 0.085(3) Uani 0.651(8) 1 d PDU B 2
H4TA H 0.8900 0.0304 0.3212 0.102 Uiso 0.651(8) 1 calc PR B 2
C5TA C 0.7656(8) 0.0398(5) 0.3324(5) 0.072(2) Uani 0.651(8) 1 d PDU B 2
H5TA H 0.7409 0.0081 0.3052 0.086 Uiso 0.651(8) 1 calc PR B 2
C6TA C 0.7145(10) 0.0695(8) 0.3616(5) 0.064(2) Uani 0.651(8) 1 d PDU B 2
H6TA H 0.6541 0.0601 0.3569 0.077 Uiso 0.651(8) 1 calc PR B 2
C1VA C 0.496(2) 0.936(3) 0.028(2) 0.089(6) Uani 0.207(6) 1 d PDU C -2
H1VD H 0.4919 0.8920 0.0423 0.107 Uiso 0.207(6) 1 calc PR C -2
C2VA C 0.4701(19) 0.980(3) 0.047(2) 0.093(6) Uani 0.207(6) 1 d PDU C -2
H2VC H 0.4425 0.9738 0.0769 0.111 Uiso 0.207(6) 1 calc PR C -2
C3VA C 0.478(2) 1.045(3) 0.0263(19) 0.091(6) Uani 0.207(6) 1 d PDU C -2
H3VC H 0.4519 1.0812 0.0415 0.109 Uiso 0.207(6) 1 calc PR C -2
C4VA C 0.534(3) 1.063(4) -0.026(2) 0.103(6) Uani 0.207(6) 1 d PDU C -2
H4VC H 0.5460 1.1070 -0.0376 0.124 Uiso 0.207(6) 1 calc PR C -2
C5VA C 0.556(3) 1.002(3) -0.046(2) 0.103(7) Uani 0.207(6) 1 d PDU C -2
H5VC H 0.5804 1.0092 -0.0772 0.124 Uiso 0.207(6) 1 calc PR C -2
C6VA C 0.554(3) 0.949(3) -0.0372(18) 0.098(6) Uani 0.207(6) 1 d PDU C -2
H6VD H 0.5761 0.9143 -0.0565 0.117 Uiso 0.207(6) 1 calc PR C -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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
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
C2 Ni1 C3 39.99(9) . .
C2 Ni1 C1 39.45(9) . .
C3 Ni1 C1 68.86(8) . .
C2 Ni1 P2 125.31(7) . .
C3 Ni1 P2 90.73(6) . .
C1 Ni1 P2 158.66(6) . .
C2 Ni1 P1 118.08(7) . .
C3 Ni1 P1 157.23(6) . .
C1 Ni1 P1 89.14(6) . .
P2 Ni1 P1 111.73(2) . .
C5 Ni2 C4 41.40(9) . .
C5 Ni2 P3 103.59(7) . .
C4 Ni2 P3 92.51(7) . .
C5 Ni2 C6 39.93(9) . .
C4 Ni2 C6 68.89(9) . .
P3 Ni2 C6 140.50(7) . .
C5 Ni2 I 141.97(7) . .
C4 Ni2 I 157.66(7) . .
P3 Ni2 I 104.57(2) . .
C6 Ni2 I 104.15(6) . .
C17 P1 C18 102.85(11) . .
C17 P1 C21 106.01(11) . .
C18 P1 C21 108.07(11) . .
C17 P1 Ni1 111.08(8) . .
C18 P1 Ni1 116.49(8) . .
C21 P1 Ni1 111.53(8) . .
C36 P2 C39 105.44(12) . .
C36 P2 C35 102.12(11) . .
C39 P2 C35 102.16(12) . .
C36 P2 Ni1 117.15(9) . .
C39 P2 Ni1 115.67(8) . .
C35 P2 Ni1 112.43(8) . .
C52 P3 C53 104.92(14) . .
C52 P3 C56 105.36(12) . .
C53 P3 C56 104.97(13) . .
C52 P3 Ni2 106.44(9) . .
C53 P3 Ni2 122.68(10) . .
C56 P3 Ni2 111.14(9) . .
O3 S O1 115.28(17) . .
O3 S O2 115.10(17) . .
O1 S O2 115.13(13) . .
O3 S C59 102.79(15) . .
O1 S C59 103.22(14) . .
O2 S C59 102.68(14) . .
C2 C1 C6 120.1(2) . .
C2 C1 C7 117.7(2) . .
C6 C1 C7 119.91(19) . .
C2 C1 Ni1 64.64(12) . .
C6 C1 Ni1 95.68(14) . .
C7 C1 Ni1 123.04(15) . .
C1 C2 C3 117.6(2) . .
C1 C2 Ni1 75.91(13) . .
C3 C2 Ni1 74.39(13) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
Ni1 C2 H2 119.6 . .
C2 C3 C4 118.6(2) . .
C2 C3 C25 120.2(2) . .
C4 C3 C25 118.3(2) . .
C2 C3 Ni1 65.62(12) . .
C4 C3 Ni1 97.05(14) . .
C25 C3 Ni1 122.53(15) . .
C5 C4 C3 122.1(2) . .
C5 C4 Ni2 65.88(12) . .
C3 C4 Ni2 100.28(15) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
Ni2 C4 H4 103.8 . .
C6 C5 C4 114.1(2) . .
C6 C5 C42 124.3(2) . .
C4 C5 C42 121.4(2) . .
C6 C5 Ni2 77.63(13) . .
C4 C5 Ni2 72.72(13) . .
C42 C5 Ni2 114.27(15) . .
C5 C6 C1 121.9(2) . .
C5 C6 Ni2 62.44(12) . .
C1 C6 Ni2 97.61(14) . .
C5 C6 H6 119.1 . .
C1 C6 H6 119.1 . .
Ni2 C6 H6 109.9 . .
C8 C7 C12 120.0(2) . .
C8 C7 C1 118.4(2) . .
C12 C7 C1 121.5(2) . .
C9 C8 C7 122.2(2) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C8 C9 C10 117.1(2) . .
C8 C9 C13 120.3(2) . .
C10 C9 C13 122.6(2) . .
C11 C10 C9 121.2(2) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 121.7(2) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C11 C12 C7 117.8(2) . .
C11 C12 C17 120.7(2) . .
C7 C12 C17 121.2(2) . .
C15 C13 C14 111.2(4) . .
C15 C13 C9 110.0(3) . .
C14 C13 C9 111.9(3) . .
C15 C13 C16 113.6(5) . .
C14 C13 C16 102.2(4) . .
C9 C13 C16 107.7(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 P1 111.69(16) . .
C12 C17 H17A 109.3 . .
P1 C17 H17A 109.3 . .
C12 C17 H17B 109.3 . .
P1 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C19 C18 C20 109.3(2) . .
C19 C18 P1 108.34(17) . .
C20 C18 P1 117.36(18) . .
C19 C18 H18 107.1 . .
C20 C18 H18 107.1 . .
P1 C18 H18 107.1 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C24 109.2(2) . .
C22 C21 P1 111.15(17) . .
C24 C21 P1 116.21(18) . .
C22 C21 H21 106.6 . .
C24 C21 H21 106.6 . .
P1 C21 H21 106.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 120.3(2) . .
C30 C25 C3 121.8(2) . .
C26 C25 C3 117.9(2) . .
C27 C26 C25 121.9(2) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C28 117.1(2) . .
C26 C27 C31 122.1(2) . .
C28 C27 C31 120.8(2) . .
C29 C28 C27 121.3(2) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 121.5(2) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C25 C30 C29 117.9(2) . .
C25 C30 C35 122.2(2) . .
C29 C30 C35 119.9(2) . .
C32 C31 C27 112.7(2) . .
C32 C31 C33 108.6(3) . .
C27 C31 C33 108.8(2) . .
C32 C31 C34 108.5(3) . .
C27 C31 C34 108.9(3) . .
C33 C31 C34 109.3(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 P2 115.63(17) . .
C30 C35 H35A 108.4 . .
P2 C35 H35A 108.4 . .
C30 C35 H35B 108.4 . .
P2 C35 H35B 108.4 . .
H35A C35 H35B 107.4 . .
C37 C36 C38 110.3(2) . .
C37 C36 P2 110.63(18) . .
C38 C36 P2 112.46(18) . .
C37 C36 H36 107.7 . .
C38 C36 H36 107.7 . .
P2 C36 H36 107.7 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C41 110.2(2) . .
C40 C39 P2 114.28(18) . .
C41 C39 P2 110.30(18) . .
C40 C39 H39 107.3 . .
C41 C39 H39 107.3 . .
P2 C39 H39 107.3 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C47 119.3(2) . .
C43 C42 C5 117.1(2) . .
C47 C42 C5 123.6(2) . .
C42 C43 C44 123.0(2) . .
C42 C43 H43 118.5 . .
C44 C43 H43 118.5 . .
C45 C44 C43 116.7(3) . .
C45 C44 C48 122.8(2) . .
C43 C44 C48 120.4(2) . .
C46 C45 C44 121.1(3) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C47 122.8(3) . .
C45 C46 H46 118.6 . .
C47 C46 H46 118.6 . .
C46 C47 C42 117.1(3) . .
C46 C47 C52 116.3(2) . .
C42 C47 C52 126.6(2) . .
C50 C48 C44 111.3(2) . .
C50 C48 C51 108.6(3) . .
C44 C48 C51 111.5(3) . .
C50 C48 C49 109.4(3) . .
C44 C48 C49 107.8(2) . .
C51 C48 C49 108.2(3) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C47 C52 P3 115.11(17) . .
C47 C52 H52A 108.5 . .
P3 C52 H52A 108.5 . .
C47 C52 H52B 108.5 . .
P3 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
C54 C53 C55 110.0(3) . .
C54 C53 P3 110.1(2) . .
C55 C53 P3 111.2(2) . .
C54 C53 H53 108.5 . .
C55 C53 H53 108.5 . .
P3 C53 H53 108.5 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C58 C56 C57 110.6(2) . .
C58 C56 P3 114.64(19) . .
C57 C56 P3 110.23(18) . .
C58 C56 H56 107.0 . .
C57 C56 H56 107.0 . .
P3 C56 H56 107.0 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
F1 C59 F3 107.2(3) . .
F1 C59 F2 107.9(2) . .
F3 C59 F2 106.9(2) . .
F1 C59 S 111.2(2) . .
F3 C59 S 111.8(2) . .
F2 C59 S 111.6(2) . .
C2U C1U C3U 120.5(4) . 3_656
C2U C1U H1U 119.8 . .
C3U C1U H1U 119.8 3_656 .
C1U C2U C3U 119.8(5) . .
C1U C2U H2U 120.1 . .
C3U C2U H2U 120.1 . .
C1U C3U C2U 119.7(5) 3_656 .
C1U C3U H3U 120.1 3_656 .
C2U C3U H3U 120.1 . .
C6S C1S C2S 117.0(13) . .
C6S C1S H1S 121.5 . .
C2S C1S H1S 121.5 . .
C3S C2S C1S 120.9(10) . .
C3S C2S H2S 119.5 . .
C1S C2S H2S 119.5 . .
C2S C3S C4S 120.4(11) . .
C2S C3S H3S 119.8 . .
C4S C3S H3S 119.8 . .
C5S C4S C3S 124.4(13) . .
C5S C4S H4S 117.8 . .
C3S C4S H4S 117.8 . .
C4S C5S C6S 117.1(10) . .
C4S C5S H5S 121.5 . .
C6S C5S H5S 121.5 . .
C1S C6S C5S 120.1(12) . .
C1S C6S H6S 119.9 . .
C5S C6S H6S 119.9 . .
C6T C1T C2T 119(3) . .
C6T C1T H1T 120.6 . .
C2T C1T H1T 120.6 . .
C3T C2T C1T 115(2) . .
C3T C2T H2T 122.6 . .
C1T C2T H2T 122.6 . .
C2T C3T C4T 120.5(17) . .
C2T C3T H3T 119.7 . .
C4T C3T H3T 119.7 . .
C5T C4T C3T 121.0(16) . .
C5T C4T H4T 119.5 . .
C3T C4T H4T 119.5 . .
C4T C5T C6T 117(2) . .
C4T C5T H5T 121.4 . .
C6T C5T H5T 121.4 . .
C1T C6T C5T 127(2) . .
C1T C6T H6T 116.3 . .
C5T C6T H6T 116.3 . .
C1V C2V C3V 104.5(19) . .
C1V C2V H2VA 110.9 . .
C3V C2V H2VA 110.9 . .
C1V C2V H2VB 110.9 . .
C3V C2V H2VB 110.9 . .
H2VA C2V H2VB 108.9 . .
C2V C3V C4V 104.2(19) . .
C2V C3V H3VA 110.9 . .
C4V C3V H3VA 110.9 . .
C2V C3V H3VB 110.9 . .
C4V C3V H3VB 110.9 . .
H3VA C3V H3VB 108.9 . .
C5V C4V C3V 105.0(18) . .
C5V C4V H4VA 110.8 . .
C3V C4V H4VA 110.8 . .
C5V C4V H4VB 110.7 . .
C3V C4V H4VB 110.8 . .
H4VA C4V H4VB 108.8 . .
C6V C5V C4V 105.6(17) . .
C6V C5V H5VA 110.6 . .
C4V C5V H5VA 110.6 . .
C6V C5V H5VB 110.6 . .
C4V C5V H5VB 110.6 . .
H5VA C5V H5VB 108.8 . .
C2SA C1SA C6SA 115(3) . .
C2SA C1SA H1SA 122.7 . .
C6SA C1SA H1SA 122.7 . .
C1SA C2SA C3SA 125(3) . .
C1SA C2SA H2SA 117.4 . .
C3SA C2SA H2SA 117.4 . .
C4SA C3SA C2SA 117(3) . .
C4SA C3SA H3SA 121.5 . .
C2SA C3SA H3SA 121.5 . .
C5SA C4SA C3SA 115(3) . .
C5SA C4SA H4SA 122.4 . .
C3SA C4SA H4SA 122.4 . .
C4SA C5SA C6SA 122(2) . .
C4SA C5SA H5SA 119.1 . .
C6SA C5SA H5SA 119.1 . .
C1SA C6SA C5SA 126(3) . .
C1SA C6SA H6SA 117.1 . .
C5SA C6SA H6SA 117.1 . .
C2TA C1TA C6TA 122.2(18) . .
C2TA C1TA H1TA 118.9 . .
C6TA C1TA H1TA 118.9 . .
C1TA C2TA C3TA 127.1(16) . .
C1TA C2TA H2TA 116.4 . .
C3TA C2TA H2TA 116.4 . .
C2TA C3TA C4TA 117.5(10) . .
C2TA C3TA H3TA 121.2 . .
C4TA C3TA H3TA 121.2 . .
C5TA C4TA C3TA 117.4(9) . .
C5TA C4TA H4TA 121.3 . .
C3TA C4TA H4TA 121.3 . .
C6TA C5TA C4TA 121.8(11) . .
C6TA C5TA H5TA 119.1 . .
C4TA C5TA H5TA 119.1 . .
C5TA C6TA C1TA 113.8(13) . .
C5TA C6TA H6TA 123.1 . .
C1TA C6TA H6TA 123.1 . .
C2VA C1VA C6VA 120(6) . .
C2VA C1VA H1VD 119.9 . .
C6VA C1VA H1VD 119.9 . .
C1VA C2VA C3VA 119(6) . .
C1VA C2VA H2VC 120.3 . .
C3VA C2VA H2VC 120.3 . .
C2VA C3VA C4VA 125(4) . .
C2VA C3VA H3VC 117.7 . .
C4VA C3VA H3VC 117.7 . .
C5VA C4VA C3VA 107(5) . .
C5VA C4VA H4VC 126.5 . .
C3VA C4VA H4VC 126.5 . .
C6VA C5VA C4VA 139(6) . .
C6VA C5VA H5VC 110.3 . .
C4VA C5VA H5VC 110.3 . .
C5VA C6VA C1VA 109(5) . .
C5VA C6VA H6VD 125.5 . .
C1VA C6VA H6VD 125.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C2 2.006(2) .
Ni1 C3 2.121(2) .
Ni1 C1 2.153(2) .
Ni1 P2 2.2206(7) .
Ni1 P1 2.2266(7) .
Ni2 C5 1.969(2) .
Ni2 C4 2.060(2) .
Ni2 P3 2.1666(7) .
Ni2 C6 2.170(2) .
Ni2 I 2.4845(4) .
P1 C17 1.844(2) .
P1 C18 1.846(2) .
P1 C21 1.857(2) .
P2 C36 1.847(3) .
P2 C39 1.847(3) .
P2 C35 1.848(2) .
P3 C52 1.840(3) .
P3 C53 1.841(3) .
P3 C56 1.847(3) .
F1 C59 1.332(3) .
F2 C59 1.333(3) .
F3 C59 1.334(3) .
O1 S 1.438(2) .
O2 S 1.442(2) .
O3 S 1.435(2) .
S C59 1.824(3) .
C1 C2 1.411(3) .
C1 C6 1.456(3) .
C1 C7 1.490(3) .
C2 C3 1.415(3) .
C2 H2 0.9500 .
C3 C4 1.463(3) .
C3 C25 1.488(3) .
C4 C5 1.427(3) .
C4 H4 0.9500 .
C5 C6 1.426(3) .
C5 C42 1.490(3) .
C6 H6 0.9500 .
C7 C8 1.400(3) .
C7 C12 1.401(3) .
C8 C9 1.396(3) .
C8 H8 0.9500 .
C9 C10 1.399(4) .
C9 C13 1.530(4) .
C10 C11 1.387(4) .
C10 H10 0.9500 .
C11 C12 1.396(3) .
C11 H11 0.9500 .
C12 C17 1.498(3) .
C13 C15 1.457(6) .
C13 C14 1.518(5) .
C13 C16 1.550(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.529(4) .
C18 C20 1.533(4) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.527(4) .
C21 C24 1.535(4) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C30 1.396(3) .
C25 C26 1.401(3) .
C26 C27 1.394(3) .
C26 H26 0.9500 .
C27 C28 1.402(4) .
C27 C31 1.530(4) .
C28 C29 1.385(4) .
C28 H28 0.9500 .
C29 C30 1.397(3) .
C29 H29 0.9500 .
C30 C35 1.510(3) .
C31 C32 1.521(4) .
C31 C33 1.535(5) .
C31 C34 1.538(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.524(4) .
C36 C38 1.530(4) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.534(4) .
C39 C41 1.536(4) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.398(3) .
C42 C47 1.418(3) .
C43 C44 1.405(3) .
C43 H43 0.9500 .
C44 C45 1.389(4) .
C44 C48 1.533(4) .
C45 C46 1.383(4) .
C45 H45 0.9500 .
C46 C47 1.396(4) .
C46 H46 0.9500 .
C47 C52 1.526(4) .
C48 C50 1.529(5) .
C48 C51 1.540(4) .
C48 C49 1.543(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.513(5) .
C53 C55 1.533(4) .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C58 1.521(4) .
C56 C57 1.532(4) .
C56 H56 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C1U C2U 1.361(8) .
C1U C3U 1.381(7) 3_656
C1U H1U 0.9500 .
C2U C3U 1.404(6) .
C2U H2U 0.9500 .
C3U C1U 1.381(7) 3_656
C3U H3U 0.9500 .
C1S C6S 1.366(18) .
C1S C2S 1.428(17) .
C1S H1S 0.9500 .
C2S C3S 1.296(17) .
C2S H2S 0.9500 .
C3S C4S 1.350(14) .
C3S H3S 0.9500 .
C4S C5S 1.294(15) .
C4S H4S 0.9500 .
C5S C6S 1.44(2) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C1T C6T 1.12(5) .
C1T C2T 1.64(3) .
C1T H1T 0.9500 .
C2T C3T 1.31(3) .
C2T H2T 0.9500 .
C3T C4T 1.42(3) .
C3T H3T 0.9500 .
C4T C5T 1.36(3) .
C4T H4T 0.9500 .
C5T C6T 1.41(2) .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
C1V C2V 1.421(19) .
C1V H1VA 0.9800 .
C1V H1VB 0.9800 .
C1V H1VC 0.9800 .
C2V C3V 1.439(18) .
C2V H2VA 0.9900 .
C2V H2VB 0.9900 .
C3V C4V 1.446(18) .
C3V H3VA 0.9900 .
C3V H3VB 0.9900 .
C4V C5V 1.427(17) .
C4V H4VA 0.9900 .
C4V H4VB 0.9900 .
C5V C6V 1.424(17) .
C5V H5VA 0.9900 .
C5V H5VB 0.9900 .
C6V H6VA 0.9800 .
C6V H6VB 0.9800 .
C6V H6VC 0.9800 .
C1SA C2SA 1.13(4) .
C1SA C6SA 1.32(2) .
C1SA H1SA 0.9500 .
C2SA C3SA 1.44(4) .
C2SA H2SA 0.9500 .
C3SA C4SA 1.41(3) .
C3SA H3SA 0.9500 .
C4SA C5SA 1.19(5) .
C4SA H4SA 0.9500 .
C5SA C6SA 1.35(4) .
C5SA H5SA 0.9500 .
C6SA H6SA 0.9500 .
C1TA C2TA 1.153(18) .
C1TA C6TA 1.53(3) .
C1TA H1TA 0.9500 .
C2TA C3TA 1.293(15) .
C2TA H2TA 0.9500 .
C3TA C4TA 1.454(16) .
C3TA H3TA 0.9500 .
C4TA C5TA 1.381(16) .
C4TA H4TA 0.9500 .
C5TA C6TA 1.334(16) .
C5TA H5TA 0.9500 .
C6TA H6TA 0.9500 .
C1VA C2VA 1.12(7) .
C1VA C6VA 2.06(7) .
C1VA H1VD 0.9500 .
C2VA C3VA 1.41(8) .
C2VA H2VC 0.9500 .
C3VA C4VA 1.75(7) .
C3VA H3VC 0.9500 .
C4VA C5VA 1.40(8) .
C4VA H4VC 0.9500 .
C5VA C6VA 1.08(7) .
C5VA H5VC 0.9500 .
C6VA H6VD 0.9500 .
