#------------------------------------------------------------------------------
#$Date: 2021-11-15 12:26:01 +0200 (Mon, 15 Nov 2021) $
#$Revision: 270657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565224.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_1565224
loop_
_publ_author_name
'Hamaguchi, Tomohiko'
'Kai, Keisuke'
'Ando, Isao'
'Kawano, Ken'
'Yamauchi, Kosei'
'Sakai, Ken'
_publ_section_title
;
 A dinuclear nickel catalyst based on metal--metal cooperation for
 electrochemical hydrogen production
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119498
_journal_paper_doi               10.1016/j.ica.2020.119498
_journal_volume                  505
_journal_year                    2020
_chemical_formula_sum            'C68 H72 B2 F8 N4 Ni2 O P4 S4'
_chemical_formula_weight         1504.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.0500(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2930(4)
_cell_length_b                   14.6432(3)
_cell_length_c                   20.5612(4)
_cell_measurement_reflns_used    66101
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_cell_volume                     7007.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2010)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2010)'
_computing_molecular_graphics
;
Yadokari-XG (Wakita, Nemoto et al., 2009) and ORTEP-3
 for Windows (Farrugia ,1997))
;
_computing_publication_material
;
Yadokari-XG (Wakita, Nemoto et al., 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            110234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         15971
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+12.7731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13797
_reflns_number_total             15971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-505-119498.cif
_cod_data_source_block           Ni_dppp_tzs_dimer
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565224
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27824(2) 0.93899(2) 0.95434(2) 0.01359(8) Uani 1 1 d . . . . .
Ni2 Ni 0.22587(2) 1.01956(2) 1.09821(2) 0.01439(8) Uani 1 1 d . . . . .
S1 S 0.19583(3) 1.01243(4) 0.92797(3) 0.01856(13) Uani 1 1 d . . . . .
S2 S 0.29260(3) 0.91224(4) 1.11478(3) 0.01877(13) Uani 1 1 d . . . . .
S3 S 0.09680(3) 0.88455(5) 0.91241(4) 0.02578(15) Uani 1 1 d . . . . .
S4 S 0.23572(3) 0.72452(5) 1.07444(4) 0.02945(16) Uani 1 1 d . . . . .
N1 N 0.25131(9) 0.83252(14) 0.98669(11) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.16529(9) 0.94603(14) 1.03135(11) 0.0170(4) Uani 1 1 d . . . . .
P1 P 0.30673(3) 1.05753(4) 0.91069(3) 0.01523(13) Uani 1 1 d . . . . .
P2 P 0.36283(3) 0.87179(4) 0.98213(3) 0.01468(13) Uani 1 1 d . . . . .
P3 P 0.29470(3) 1.09785(4) 1.18068(3) 0.01620(13) Uani 1 1 d . . . . .
P4 P 0.15986(3) 1.12700(4) 1.08459(3) 0.01654(13) Uani 1 1 d . . . . .
C1 C 0.15553(10) 0.94854(17) 0.96306(13) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.08573(13) 0.8528(2) 0.98669(16) 0.0295(6) Uani 1 1 d . . . . .
H1 H 0.055600 0.814212 0.986832 0.035 Uiso 1 1 calc R U . . .
C3 C 0.12618(11) 0.89088(19) 1.04480(15) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.127673 0.880659 1.091119 0.027 Uiso 1 1 calc R U . . .
C4 C 0.25958(11) 0.82629(17) 1.05407(13) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.21313(14) 0.6904(2) 0.98809(17) 0.0314(6) Uani 1 1 d . . . . .
H3 H 0.195344 0.633415 0.970343 0.038 Uiso 1 1 calc R U . . .
C6 C 0.22422(11) 0.75613(18) 0.94854(15) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.214282 0.750199 0.899143 0.028 Uiso 1 1 calc R U . . .
C7 C 0.26499(10) 1.16238(17) 0.90150(13) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.27582(11) 1.22008(18) 0.95934(14) 0.0199(5) Uani 1 1 d . . . . .
H5 H 0.304885 1.204576 1.003842 0.024 Uiso 1 1 calc R U . . .
C9 C 0.24461(11) 1.29965(18) 0.95240(15) 0.0227(5) Uani 1 1 d . . . . .
H6 H 0.252733 1.338850 0.991964 0.027 Uiso 1 1 calc R U . . .
C10 C 0.20133(12) 1.32259(19) 0.88775(16) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.179834 1.377155 0.883141 0.030 Uiso 1 1 calc R U . . .
C11 C 0.18984(12) 1.2654(2) 0.83025(15) 0.0253(6) Uani 1 1 d . . . . .
H8 H 0.160319 1.280822 0.786078 0.030 Uiso 1 1 calc R U . . .
C12 C 0.22123(11) 1.18542(18) 0.83668(14) 0.0205(5) Uani 1 1 d . . . . .
H9 H 0.212934 1.146382 0.797003 0.025 Uiso 1 1 calc R U . . .
C13 C 0.30423(12) 1.03585(18) 0.82258(14) 0.0205(5) Uani 1 1 d . . . . .
C14 C 0.25874(13) 0.98475(19) 0.77562(15) 0.0253(6) Uani 1 1 d . . . . .
H10 H 0.230194 0.961260 0.790336 0.030 Uiso 1 1 calc R U . . .
C15 C 0.25497(15) 0.9680(2) 0.70721(16) 0.0338(7) Uani 1 1 d . . . . .
H11 H 0.223787 0.933503 0.675283 0.041 Uiso 1 1 calc R U . . .
C16 C 0.29698(16) 1.0018(2) 0.68581(17) 0.0374(8) Uani 1 1 d . . . . .
H12 H 0.294658 0.989823 0.639360 0.045 Uiso 1 1 calc R U . . .
C17 C 0.34202(15) 1.0528(2) 0.73178(17) 0.0333(7) Uani 1 1 d . . . . .
H13 H 0.370559 1.075708 0.716795 0.040 Uiso 1 1 calc R U . . .
C18 C 0.34589(12) 1.07089(19) 0.80004(15) 0.0249(6) Uani 1 1 d . . . . .
H14 H 0.376628 1.106840 0.831230 0.030 Uiso 1 1 calc R U . . .
C19 C 0.37908(11) 1.09696(17) 0.96313(15) 0.0200(5) Uani 1 1 d . . . . .
H15 H 0.387121 1.150886 0.939421 0.024 Uiso 1 1 calc R U . . .
H16 H 0.380412 1.117357 1.009655 0.024 Uiso 1 1 calc R U . . .
C20 C 0.42704(11) 1.02701(18) 0.97565(15) 0.0214(5) Uani 1 1 d . . . . .
H17 H 0.464617 1.058071 0.998198 0.026 Uiso 1 1 calc R U . . .
H18 H 0.424366 1.003096 0.929425 0.026 Uiso 1 1 calc R U . . .
C21 C 0.42481(10) 0.94672(17) 1.02223(14) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.424528 0.971139 1.066993 0.022 Uiso 1 1 calc R U . . .
H20 H 0.460240 0.910017 1.034106 0.022 Uiso 1 1 calc R U . . .
C22 C 0.36960(11) 0.81756(17) 0.90641(13) 0.0175(5) Uani 1 1 d . . . . .
C23 C 0.31992(11) 0.79794(18) 0.84762(13) 0.0197(5) Uani 1 1 d . . . . .
H21 H 0.283695 0.816991 0.846594 0.024 Uiso 1 1 calc R U . . .
C24 C 0.32264(13) 0.75067(19) 0.79021(14) 0.0249(6) Uani 1 1 d . . . . .
H22 H 0.288490 0.737369 0.750296 0.030 Uiso 1 1 calc R U . . .
C25 C 0.37557(14) 0.7232(2) 0.79179(16) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.377715 0.691548 0.752568 0.034 Uiso 1 1 calc R U . . .
C26 C 0.42567(13) 0.7418(2) 0.85063(16) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.461775 0.722292 0.851530 0.033 Uiso 1 1 calc R U . . .
C27 C 0.42298(12) 0.78872(19) 0.90796(14) 0.0225(5) Uani 1 1 d . . . . .
H25 H 0.457145 0.801248 0.948072 0.027 Uiso 1 1 calc R U . . .
C28 C 0.37942(11) 0.77877(17) 1.04622(13) 0.0178(5) Uani 1 1 d . . . . .
C29 C 0.35951(12) 0.69056(19) 1.02315(15) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.337193 0.679678 0.974498 0.028 Uiso 1 1 calc R U . . .
C30 C 0.37222(14) 0.6191(2) 1.07098(16) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.357514 0.559806 1.055361 0.037 Uiso 1 1 calc R U . . .
C31 C 0.40659(13) 0.6341(2) 1.14210(15) 0.0297(6) Uani 1 1 d . . . . .
H28 H 0.415740 0.584877 1.174730 0.036 Uiso 1 1 calc R U . . .
C32 C 0.42725(12) 0.7203(2) 1.16501(14) 0.0270(6) Uani 1 1 d . . . . .
H29 H 0.451209 0.730101 1.213303 0.032 Uiso 1 1 calc R U . . .
C33 C 0.41325(11) 0.79337(19) 1.11783(14) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.426649 0.853028 1.134252 0.026 Uiso 1 1 calc R U . . .
C34 C 0.36890(10) 1.07565(18) 1.19177(13) 0.0185(5) Uani 1 1 d . . . . .
C35 C 0.39433(11) 1.12602(19) 1.15408(14) 0.0222(5) Uani 1 1 d . . . . .
H31 H 0.373232 1.173041 1.122869 0.027 Uiso 1 1 calc R U . . .
C36 C 0.45069(12) 1.1075(2) 1.16213(15) 0.0255(6) Uani 1 1 d . . . . .
H32 H 0.467913 1.141863 1.136447 0.031 Uiso 1 1 calc R U . . .
C37 C 0.48156(11) 1.0388(2) 1.20761(15) 0.0263(6) Uani 1 1 d . . . . .
H33 H 0.519604 1.025452 1.212166 0.032 Uiso 1 1 calc R U . . .
C38 C 0.45726(12) 0.9895(2) 1.24649(16) 0.0283(6) Uani 1 1 d . . . . .
H34 H 0.478750 0.943207 1.278201 0.034 Uiso 1 1 calc R U . . .
C39 C 0.40107(11) 1.00835(19) 1.23870(15) 0.0233(5) Uani 1 1 d . . . . .
H35 H 0.384486 0.975034 1.265629 0.028 Uiso 1 1 calc R U . . .
C40 C 0.29670(11) 1.07111(19) 1.26784(14) 0.0216(5) Uani 1 1 d . . . . .
C41 C 0.32657(12) 1.1284(2) 1.32530(15) 0.0290(6) Uani 1 1 d . . . . .
H36 H 0.342335 1.184367 1.317825 0.035 Uiso 1 1 calc R U . . .
C42 C 0.33301(14) 1.1031(3) 1.39296(16) 0.0367(8) Uani 1 1 d . . . . .
H37 H 0.353565 1.141442 1.431987 0.044 Uiso 1 1 calc R U . . .
C43 C 0.30956(17) 1.0223(3) 1.40359(17) 0.0450(9) Uani 1 1 d . . . . .
H38 H 0.313632 1.005752 1.449992 0.054 Uiso 1 1 calc R U . . .
C44 C 0.28015(17) 0.9647(2) 1.34749(17) 0.0389(8) Uani 1 1 d . . . . .
H39 H 0.264178 0.909234 1.355451 0.047 Uiso 1 1 calc R U . . .
C45 C 0.27406(13) 0.9889(2) 1.27884(15) 0.0260(6) Uani 1 1 d . . . . .
H40 H 0.254615 0.949329 1.240210 0.031 Uiso 1 1 calc R U . . .
C46 C 0.29034(11) 1.22234(18) 1.17319(15) 0.0219(5) Uani 1 1 d . . . . .
H41 H 0.322048 1.249092 1.214290 0.026 Uiso 1 1 calc R U . . .
H42 H 0.296105 1.240679 1.130088 0.026 Uiso 1 1 calc R U . . .
C47 C 0.23348(11) 1.26236(18) 1.16978(14) 0.0219(5) Uani 1 1 d . . . . .
H43 H 0.238140 1.328884 1.178800 0.026 Uiso 1 1 calc R U . . .
H44 H 0.223579 1.234522 1.207436 0.026 Uiso 1 1 calc R U . . .
C48 C 0.18426(11) 1.24589(18) 1.09820(14) 0.0215(5) Uani 1 1 d . . . . .
H45 H 0.197002 1.263696 1.060187 0.026 Uiso 1 1 calc R U . . .
H46 H 0.151486 1.285562 1.094410 0.026 Uiso 1 1 calc R U . . .
C49 C 0.12156(11) 1.11360(19) 1.14311(14) 0.0211(5) Uani 1 1 d . . . . .
C50 C 0.13273(12) 1.0390(2) 1.18878(15) 0.0255(6) Uani 1 1 d . . . . .
H47 H 0.160342 0.994707 1.189401 0.031 Uiso 1 1 calc R U . . .
C51 C 0.10341(14) 1.0293(2) 1.23371(16) 0.0335(7) Uani 1 1 d . . . . .
H48 H 0.111346 0.978613 1.264939 0.040 Uiso 1 1 calc R U . . .
C52 C 0.06322(14) 1.0928(3) 1.23269(17) 0.0377(8) Uani 1 1 d . . . . .
H49 H 0.043432 1.085949 1.263269 0.045 Uiso 1 1 calc R U . . .
C53 C 0.05135(12) 1.1669(3) 1.18733(17) 0.0345(7) Uani 1 1 d . . . . .
H50 H 0.023500 1.210707 1.186920 0.041 Uiso 1 1 calc R U . . .
C54 C 0.08025(11) 1.1774(2) 1.14220(15) 0.0269(6) Uani 1 1 d . . . . .
H51 H 0.071788 1.227956 1.110833 0.032 Uiso 1 1 calc R U . . .
C55 C 0.10265(11) 1.13075(18) 0.99644(13) 0.0193(5) Uani 1 1 d . . . . .
C56 C 0.11246(11) 1.17400(19) 0.94151(14) 0.0230(5) Uani 1 1 d . . . . .
H52 H 0.148740 1.201267 0.950522 0.028 Uiso 1 1 calc R U . . .
C57 C 0.06956(12) 1.1774(2) 0.87385(15) 0.0285(6) Uani 1 1 d . . . . .
H53 H 0.076624 1.207277 0.837026 0.034 Uiso 1 1 calc R U . . .
C58 C 0.01646(12) 1.1374(2) 0.85983(15) 0.0297(6) Uani 1 1 d . . . . .
H54 H -0.012923 1.140303 0.813672 0.036 Uiso 1 1 calc R U . . .
C59 C 0.00661(12) 1.0932(2) 0.91369(15) 0.0275(6) Uani 1 1 d . . . . .
H55 H -0.029489 1.064953 0.904055 0.033 Uiso 1 1 calc R U . . .
F1 F 0.35728(8) 1.37691(16) 1.08009(11) 0.0462(5) Uani 1 1 d . . . . .
F2 F 0.41787(9) 1.28191(12) 1.05485(9) 0.0353(4) Uani 1 1 d . . . . .
F3 F 0.44014(9) 1.43164(13) 1.07640(12) 0.0427(5) Uani 1 1 d . . . . .
F4 F 0.44336(8) 1.33857(13) 1.16623(9) 0.0378(4) Uani 1 1 d . . . . .
F5 F 0.17941(10) 0.80784(17) 0.77040(14) 0.0596(6) Uani 1 1 d . . . . .
F6 F 0.1394(3) 0.6821(3) 0.7920(3) 0.156(2) Uani 1 1 d . . . . .
F7 F 0.1828(2) 0.6770(4) 0.7161(4) 0.0589(17) Uani 0.5 1 d . . P A .
F8 F 0.1027(3) 0.7583(5) 0.6781(4) 0.090(2) Uani 0.5 1 d . . P A .
C60 C 0.04921(11) 1.0899(2) 0.98191(14) 0.0230(5) Uani 1 1 d . . . . .
H56 H 0.041929 1.059871 1.018519 0.028 Uiso 1 1 calc R U . . .
B1 B 0.41479(14) 1.3570(2) 1.09458(17) 0.0247(6) Uani 1 1 d . . . . .
B2 B 0.1457(2) 0.7352(3) 0.7398(3) 0.0561(12) Uani 1 1 d . . . . .
F9A F 0.1404(8) 0.6871(7) 0.6928(5) 0.162(6) Uani 0.5 1 d . . P A 1
F10A F 0.0891(4) 0.7677(8) 0.7377(8) 0.156(4) Uani 0.5 1 d . . P A 1
C61 C 0.48818(17) 1.3936(3) 0.9468(2) 0.0471(9) Uani 1 1 d . . . . .
H57 H 0.473999 1.436381 0.906987 0.071 Uiso 1 1 calc R U . . .
H58 H 0.530186 1.397194 0.969180 0.071 Uiso 1 1 calc R U . . .
H59 H 0.471851 1.409471 0.981350 0.071 Uiso 1 1 calc R U . . .
C62 C 0.47109(13) 1.3009(2) 0.92114(18) 0.0332(7) Uani 1 1 d . . . . .
N3 N 0.45756(13) 1.2283(2) 0.90176(18) 0.0413(7) Uani 1 1 d . . . . .
C63 C 0.0816(2) 0.9902(5) 0.7356(3) 0.0832(18) Uani 1 1 d . . . . .
H60 H 0.097081 0.929000 0.734973 0.125 Uiso 1 1 calc R U . . .
H61 H 0.039597 0.987443 0.716873 0.125 Uiso 1 1 calc R U . . .
H62 H 0.096269 1.013096 0.784283 0.125 Uiso 1 1 calc R U . . .
C64 C 0.09915(18) 1.0502(3) 0.6929(3) 0.0529(10) Uani 1 1 d . . . . .
N4 N 0.1139(2) 1.0963(4) 0.6603(4) 0.102(2) Uani 1 1 d . . . . .
O1 O 0.0390(2) 0.4857(4) 0.9146(3) 0.128(2) Uani 1 1 d D U . . .
C65 C 0.0704(6) 0.5329(10) 0.9086(11) 0.287(9) Uani 1 1 d D U . . .
H63 H 0.091924 0.497629 0.885858 0.345 Uiso 1 1 calc R U . . .
H64 H 0.098157 0.547344 0.956994 0.345 Uiso 1 1 calc R U . . .
C66 C 0.0581(6) 0.4105(6) 0.9557(7) 0.191(5) Uani 1 1 d D U . . .
H65 H 0.084795 0.429153 1.003597 0.229 Uiso 1 1 calc R U . . .
H66 H 0.079464 0.370864 0.935346 0.229 Uiso 1 1 calc R U . . .
C67 C 0.0523(2) 0.6395(4) 0.8625(4) 0.0845(18) Uani 1 1 d D . . . .
H67 H 0.020716 0.668111 0.871353 0.127 Uiso 1 1 calc R U . . .
H68 H 0.040443 0.628863 0.811732 0.127 Uiso 1 1 calc R U . . .
H69 H 0.085872 0.679941 0.879334 0.127 Uiso 1 1 calc R U . . .
C68 C 0.0050(4) 0.3538(5) 0.9611(4) 0.139(4) Uani 1 1 d D U . . .
H70 H -0.023655 0.341614 0.913488 0.209 Uiso 1 1 calc R U . . .
H71 H -0.012642 0.389755 0.987547 0.209 Uiso 1 1 calc R U . . .
H72 H 0.019119 0.295895 0.985603 0.209 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
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'
O O 0.0106 0.0060 '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
N1 Ni1 P1 176.50(7) . .
N1 Ni1 S1 92.96(6) . .
P1 Ni1 S1 86.80(2) . .
N1 Ni1 P2 89.30(6) . .
P1 Ni1 P2 91.03(3) . .
S1 Ni1 P2 177.29(3) . .
N2 Ni2 P3 176.02(7) . .
N2 Ni2 P4 87.58(6) . .
P3 Ni2 P4 93.23(3) . .
N2 Ni2 S2 93.31(7) . .
P3 Ni2 S2 85.81(3) . .
P4 Ni2 S2 178.56(3) . .
C1 S1 Ni1 106.61(9) . .
C4 S2 Ni2 106.14(9) . .
C1 S3 C2 90.67(13) . .
C5 S4 C4 90.39(14) . .
C4 N1 C6 112.2(2) . .
C4 N1 Ni1 119.15(17) . .
C6 N1 Ni1 128.58(18) . .
C1 N2 C3 112.1(2) . .
C1 N2 Ni2 120.23(17) . .
C3 N2 Ni2 127.63(18) . .
C13 P1 C19 106.33(13) . .
C13 P1 C7 104.49(12) . .
C19 P1 C7 101.59(12) . .
C13 P1 Ni1 112.33(9) . .
C19 P1 Ni1 115.04(9) . .
C7 P1 Ni1 115.84(8) . .
C22 P2 C21 107.33(12) . .
C22 P2 C28 102.74(11) . .
C21 P2 C28 102.02(12) . .
C22 P2 Ni1 112.27(8) . .
C21 P2 Ni1 114.92(9) . .
C28 P2 Ni1 116.29(8) . .
C40 P3 C34 102.00(12) . .
C40 P3 C46 105.99(13) . .
C34 P3 C46 102.28(12) . .
C40 P3 Ni2 110.71(9) . .
C34 P3 Ni2 117.64(8) . .
C46 P3 Ni2 116.61(9) . .
C55 P4 C49 103.81(12) . .
C55 P4 C48 102.23(12) . .
C49 P4 C48 103.61(13) . .
C55 P4 Ni2 114.17(9) . .
C49 P4 Ni2 113.92(9) . .
C48 P4 Ni2 117.42(9) . .
N2 C1 S3 112.59(18) . .
N2 C1 S1 123.95(19) . .
S3 C1 S1 123.42(15) . .
C3 C2 S3 110.1(2) . .
C3 C2 H1 125.0 . .
S3 C2 H1 125.0 . .
C2 C3 N2 114.6(2) . .
C2 C3 H2 122.7 . .
N2 C3 H2 122.7 . .
N1 C4 S4 112.88(19) . .
N1 C4 S2 122.50(19) . .
S4 C4 S2 124.60(15) . .
C6 C5 S4 110.5(2) . .
C6 C5 H3 124.8 . .
S4 C5 H3 124.8 . .
C5 C6 N1 114.0(3) . .
C5 C6 H4 123.0 . .
N1 C6 H4 123.0 . .
C8 C7 C12 118.9(2) . .
C8 C7 P1 120.45(19) . .
C12 C7 P1 120.6(2) . .
C9 C8 C7 120.6(2) . .
C9 C8 H5 119.7 . .
C7 C8 H5 119.7 . .
C8 C9 C10 120.4(3) . .
C8 C9 H6 119.8 . .
C10 C9 H6 119.8 . .
C11 C10 C9 119.6(3) . .
C11 C10 H7 120.2 . .
C9 C10 H7 120.2 . .
C10 C11 C12 120.5(3) . .
C10 C11 H8 119.8 . .
C12 C11 H8 119.8 . .
C11 C12 C7 120.2(3) . .
C11 C12 H9 119.9 . .
C7 C12 H9 119.9 . .
C14 C13 C18 119.3(3) . .
C14 C13 P1 118.8(2) . .
C18 C13 P1 121.9(2) . .
C15 C14 C13 120.3(3) . .
C15 C14 H10 119.8 . .
C13 C14 H10 119.8 . .
C16 C15 C14 119.8(3) . .
C16 C15 H11 120.1 . .
C14 C15 H11 120.1 . .
C17 C16 C15 120.3(3) . .
C17 C16 H12 119.9 . .
C15 C16 H12 119.9 . .
C16 C17 C18 120.4(3) . .
C16 C17 H13 119.8 . .
C18 C17 H13 119.8 . .
C17 C18 C13 119.8(3) . .
C17 C18 H14 120.1 . .
C13 C18 H14 120.1 . .
C20 C19 P1 115.78(18) . .
C20 C19 H15 108.3 . .
P1 C19 H15 108.3 . .
C20 C19 H16 108.3 . .
P1 C19 H16 108.3 . .
H15 C19 H16 107.4 . .
C19 C20 C21 113.5(2) . .
C19 C20 H17 108.9 . .
C21 C20 H17 108.9 . .
C19 C20 H18 108.9 . .
C21 C20 H18 108.9 . .
H17 C20 H18 107.7 . .
C20 C21 P2 114.49(18) . .
C20 C21 H19 108.6 . .
P2 C21 H19 108.6 . .
C20 C21 H20 108.6 . .
P2 C21 H20 108.6 . .
H19 C21 H20 107.6 . .
C23 C22 C27 119.5(2) . .
C23 C22 P2 118.65(19) . .
C27 C22 P2 121.7(2) . .
C22 C23 C24 120.8(2) . .
C22 C23 H21 119.6 . .
C24 C23 H21 119.6 . .
C25 C24 C23 119.5(3) . .
C25 C24 H22 120.3 . .
C23 C24 H22 120.3 . .
C24 C25 C26 120.3(3) . .
C24 C25 H23 119.8 . .
C26 C25 H23 119.8 . .
C27 C26 C25 120.2(3) . .
C27 C26 H24 119.9 . .
C25 C26 H24 119.9 . .
C26 C27 C22 119.7(3) . .
C26 C27 H25 120.1 . .
C22 C27 H25 120.1 . .
C33 C28 C29 119.2(2) . .
C33 C28 P2 121.2(2) . .
C29 C28 P2 119.54(19) . .
C30 C29 C28 120.2(3) . .
C30 C29 H26 119.9 . .
C28 C29 H26 119.9 . .
C29 C30 C31 120.1(3) . .
C29 C30 H27 120.0 . .
C31 C30 H27 120.0 . .
C32 C31 C30 120.0(3) . .
C32 C31 H28 120.0 . .
C30 C31 H28 120.0 . .
C31 C32 C33 120.4(3) . .
C31 C32 H29 119.8 . .
C33 C32 H29 119.8 . .
C32 C33 C28 120.0(3) . .
C32 C33 H30 120.0 . .
C28 C33 H30 120.0 . .
C35 C34 C39 119.1(2) . .
C35 C34 P3 120.7(2) . .
C39 C34 P3 120.2(2) . .
C36 C35 C34 120.2(3) . .
C36 C35 H31 119.9 . .
C34 C35 H31 119.9 . .
C37 C36 C35 120.0(3) . .
C37 C36 H32 120.0 . .
C35 C36 H32 120.0 . .
C38 C37 C36 120.5(3) . .
C38 C37 H33 119.8 . .
C36 C37 H33 119.8 . .
C37 C38 C39 119.5(3) . .
C37 C38 H34 120.2 . .
C39 C38 H34 120.2 . .
C38 C39 C34 120.7(3) . .
C38 C39 H35 119.6 . .
C34 C39 H35 119.6 . .
C45 C40 C41 120.1(3) . .
C45 C40 P3 119.6(2) . .
C41 C40 P3 120.0(2) . .
C42 C41 C40 119.9(3) . .
C42 C41 H36 120.1 . .
C40 C41 H36 120.1 . .
C43 C42 C41 120.0(3) . .
C43 C42 H37 120.0 . .
C41 C42 H37 120.0 . .
C42 C43 C44 120.9(3) . .
C42 C43 H38 119.5 . .
C44 C43 H38 119.5 . .
C43 C44 C45 119.7(3) . .
C43 C44 H39 120.1 . .
C45 C44 H39 120.1 . .
C40 C45 C44 119.5(3) . .
C40 C45 H40 120.3 . .
C44 C45 H40 120.3 . .
C47 C46 P3 114.24(18) . .
C47 C46 H41 108.7 . .
P3 C46 H41 108.7 . .
C47 C46 H42 108.7 . .
P3 C46 H42 108.7 . .
H41 C46 H42 107.6 . .
C46 C47 C48 112.4(2) . .
C46 C47 H43 109.1 . .
C48 C47 H43 109.1 . .
C46 C47 H44 109.1 . .
C48 C47 H44 109.1 . .
H43 C47 H44 107.9 . .
C47 C48 P4 113.30(19) . .
C47 C48 H45 108.9 . .
P4 C48 H45 108.9 . .
C47 C48 H46 108.9 . .
P4 C48 H46 108.9 . .
H45 C48 H46 107.7 . .
C50 C49 C54 119.1(3) . .
C50 C49 P4 120.5(2) . .
C54 C49 P4 120.4(2) . .
C49 C50 C51 120.3(3) . .
C49 C50 H47 119.9 . .
C51 C50 H47 119.9 . .
C52 C51 C50 120.1(3) . .
C52 C51 H48 120.0 . .
C50 C51 H48 120.0 . .
C51 C52 C53 120.4(3) . .
C51 C52 H49 119.8 . .
C53 C52 H49 119.8 . .
C52 C53 C54 120.1(3) . .
C52 C53 H50 120.0 . .
C54 C53 H50 120.0 . .
C49 C54 C53 120.1(3) . .
C49 C54 H51 119.9 . .
C53 C54 H51 119.9 . .
C60 C55 C56 118.9(2) . .
C60 C55 P4 121.6(2) . .
C56 C55 P4 119.5(2) . .
C57 C56 C55 120.5(3) . .
C57 C56 H52 119.7 . .
C55 C56 H52 119.7 . .
C58 C57 C56 120.4(3) . .
C58 C57 H53 119.8 . .
C56 C57 H53 119.8 . .
C59 C58 C57 119.5(3) . .
C59 C58 H54 120.2 . .
C57 C58 H54 120.2 . .
C58 C59 C60 120.6(3) . .
C58 C59 H55 119.7 . .
C60 C59 H55 119.7 . .
F9A F7 B2 51.4(6) . .
B2 F8 F9A 50.6(5) . .
B2 F8 F10A 65.6(6) . .
F9A F8 F10A 105.7(8) . .
C59 C60 C55 120.1(3) . .
C59 C60 H56 120.0 . .
C55 C60 H56 120.0 . .
F4 B1 F2 110.1(3) . .
F4 B1 F3 109.5(2) . .
F2 B1 F3 109.0(2) . .
F4 B1 F1 109.4(2) . .
F2 B1 F1 109.5(2) . .
F3 B1 F1 109.3(3) . .
F9A B2 F8 65.4(8) . .
F9A B2 F5 135.1(8) . .
F8 B2 F5 111.5(5) . .
F9A B2 F6 107.2(6) . .
F8 B2 F6 125.1(6) . .
F5 B2 F6 108.9(4) . .
F9A B2 F7 42.2(9) . .
F8 B2 F7 102.4(6) . .
F5 B2 F7 103.8(4) . .
F6 B2 F7 102.3(5) . .
F9A B2 F10A 112.0(10) . .
F8 B2 F10A 58.9(6) . .
F5 B2 F10A 100.7(5) . .
F6 B2 F10A 78.5(7) . .
F7 B2 F10A 153.7(6) . .
F7 F9A B2 86.5(10) . .
F7 F9A F8 138.1(11) . .
B2 F9A F8 64.1(7) . .
F8 F10A B2 55.5(5) . .
C62 C61 H57 109.5 . .
C62 C61 H58 109.5 . .
H57 C61 H58 109.5 . .
C62 C61 H59 109.5 . .
H57 C61 H59 109.5 . .
H58 C61 H59 109.5 . .
N3 C62 C61 179.2(4) . .
C64 C63 H60 109.5 . .
C64 C63 H61 109.5 . .
H60 C63 H61 109.5 . .
C64 C63 H62 109.5 . .
H60 C63 H62 109.5 . .
H61 C63 H62 109.5 . .
N4 C64 C63 178.6(5) . .
C65 O1 C66 119.0(11) . .
O1 C65 C67 124.3(12) . .
O1 C65 H63 106.3 . .
C67 C65 H63 106.3 . .
O1 C65 H64 106.3 . .
C67 C65 H64 106.3 . .
H63 C65 H64 106.4 . .
O1 C66 C68 110.8(9) . .
O1 C66 H65 109.5 . .
C68 C66 H65 109.5 . .
O1 C66 H66 109.5 . .
C68 C66 H66 109.5 . .
H65 C66 H66 108.1 . .
C65 C67 H67 109.5 . .
C65 C67 H68 109.5 . .
H67 C67 H68 109.5 . .
C65 C67 H69 109.5 . .
H67 C67 H69 109.5 . .
H68 C67 H69 109.5 . .
C66 C68 H70 109.5 . .
C66 C68 H71 109.5 . .
H70 C68 H71 109.5 . .
C66 C68 H72 109.5 . .
H70 C68 H72 109.5 . .
H71 C68 H72 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.921(2) .
Ni1 P1 2.2011(7) .
Ni1 S1 2.2157(7) .
Ni1 P2 2.2170(7) .
Ni2 N2 1.936(2) .
Ni2 P3 2.2156(7) .
Ni2 P4 2.2304(7) .
Ni2 S2 2.2326(7) .
S1 C1 1.735(3) .
S2 C4 1.739(3) .
S3 C1 1.720(3) .
S3 C2 1.721(3) .
S4 C5 1.713(3) .
S4 C4 1.720(3) .
N1 C4 1.321(3) .
N1 C6 1.384(3) .
N2 C1 1.328(3) .
N2 C3 1.386(3) .
P1 C13 1.816(3) .
P1 C19 1.817(3) .
P1 C7 1.831(3) .
P2 C22 1.815(3) .
P2 C21 1.825(3) .
P2 C28 1.826(3) .
P3 C40 1.816(3) .
P3 C34 1.829(3) .
P3 C46 1.829(3) .
P4 C55 1.824(3) .
P4 C49 1.827(3) .
P4 C48 1.831(3) .
C2 C3 1.352(4) .
C2 H1 0.9500 .
C3 H2 0.9500 .
C5 C6 1.359(4) .
C5 H3 0.9500 .
C6 H4 0.9500 .
C7 C8 1.396(4) .
C7 C12 1.400(3) .
C8 C9 1.383(4) .
C8 H5 0.9500 .
C9 C10 1.392(4) .
C9 H6 0.9500 .
C10 C11 1.384(4) .
C10 H7 0.9500 .
C11 C12 1.392(4) .
C11 H8 0.9500 .
C12 H9 0.9500 .
C13 C14 1.395(4) .
C13 C18 1.404(4) .
C14 C15 1.394(4) .
C14 H10 0.9500 .
C15 C16 1.391(5) .
C15 H11 0.9500 .
C16 C17 1.380(5) .
C16 H12 0.9500 .
C17 C18 1.394(4) .
C17 H13 0.9500 .
C18 H14 0.9500 .
C19 C20 1.531(3) .
C19 H15 0.9900 .
C19 H16 0.9900 .
C20 C21 1.531(4) .
C20 H17 0.9900 .
C20 H18 0.9900 .
C21 H19 0.9900 .
C21 H20 0.9900 .
C22 C23 1.390(4) .
C22 C27 1.403(4) .
C23 C24 1.393(4) .
C23 H21 0.9500 .
C24 C25 1.386(4) .
C24 H22 0.9500 .
C25 C26 1.394(4) .
C25 H23 0.9500 .
C26 C27 1.389(4) .
C26 H24 0.9500 .
C27 H25 0.9500 .
C28 C33 1.400(4) .
C28 C29 1.400(4) .
C29 C30 1.385(4) .
C29 H26 0.9500 .
C30 C31 1.395(4) .
C30 H27 0.9500 .
C31 C32 1.377(5) .
C31 H28 0.9500 .
C32 C33 1.393(4) .
C32 H29 0.9500 .
C33 H30 0.9500 .
C34 C35 1.396(4) .
C34 C39 1.396(4) .
C35 C36 1.396(4) .
C35 H31 0.9500 .
C36 C37 1.387(4) .
C36 H32 0.9500 .
C37 C38 1.386(4) .
C37 H33 0.9500 .
C38 C39 1.394(4) .
C38 H34 0.9500 .
C39 H35 0.9500 .
C40 C45 1.389(4) .
C40 C41 1.404(4) .
C41 C42 1.386(4) .
C41 H36 0.9500 .
C42 C43 1.379(6) .
C42 H37 0.9500 .
C43 C44 1.386(5) .
C43 H38 0.9500 .
C44 C45 1.404(4) .
C44 H39 0.9500 .
C45 H40 0.9500 .
C46 C47 1.529(4) .
C46 H41 0.9900 .
C46 H42 0.9900 .
C47 C48 1.530(4) .
C47 H43 0.9900 .
C47 H44 0.9900 .
C48 H45 0.9900 .
C48 H46 0.9900 .
C49 C50 1.395(4) .
C49 C54 1.396(4) .
C50 C51 1.400(4) .
C50 H47 0.9500 .
C51 C52 1.372(5) .
C51 H48 0.9500 .
C52 C53 1.385(5) .
C52 H49 0.9500 .
C53 C54 1.396(4) .
C53 H50 0.9500 .
C54 H51 0.9500 .
C55 C60 1.399(4) .
C55 C56 1.399(4) .
C56 C57 1.390(4) .
C56 H52 0.9500 .
C57 C58 1.388(4) .
C57 H53 0.9500 .
C58 C59 1.387(4) .
C58 H54 0.9500 .
C59 C60 1.396(4) .
C59 H55 0.9500 .
F1 B1 1.397(4) .
F2 B1 1.390(4) .
F3 B1 1.390(4) .
F4 B1 1.390(4) .
F5 B2 1.355(5) .
F6 B2 1.384(7) .
F7 F9A 0.998(18) .
F7 B2 1.483(8) .
F8 B2 1.351(8) .
F8 F9A 1.365(15) .
F8 F10A 1.403(14) .
C60 H56 0.9500 .
B2 F9A 1.161(9) .
B2 F10A 1.492(11) .
C61 C62 1.458(5) .
C61 H57 0.9800 .
C61 H58 0.9800 .
C61 H59 0.9800 .
C62 N3 1.140(5) .
C63 C64 1.430(7) .
C63 H60 0.9800 .
C63 H61 0.9800 .
C63 H62 0.9800 .
C64 N4 1.114(6) .
O1 C65 1.098(10) .
O1 C66 1.356(9) .
C65 C67 1.789(13) .
C65 H63 0.9900 .
C65 H64 0.9900 .
C66 C68 1.620(12) .
C66 H65 0.9900 .
C66 H66 0.9900 .
C67 H67 0.9800 .
C67 H68 0.9800 .
C67 H69 0.9800 .
C68 H70 0.9800 .
C68 H71 0.9800 .
C68 H72 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H2 F7 0.95 2.54 3.391(7) 149.0 4_576
C3 H2 F9A 0.95 2.22 3.136(7) 161.5 4_576
C6 H4 F5 0.95 2.58 3.468(4) 155.1 .
C6 H4 F6 0.95 2.48 3.276(6) 140.9 .
C14 H10 F5 0.95 2.54 3.253(4) 131.9 .
C18 H14 N3 0.95 2.67 3.611(4) 170.5 .
C19 H15 N3 0.99 2.48 3.345(4) 146.1 .
C19 H16 F2 0.99 2.62 3.226(3) 119.4 .
C23 H21 F5 0.95 2.49 3.279(3) 140.7 .
C45 H40 F7 0.95 2.50 3.251(7) 135.6 4_576
C48 H46 N4 0.99 2.60 3.452(5) 144.7 4_586
C50 H47 F7 0.95 2.59 3.372(7) 139.9 4_576
C61 H59 F3 0.98 2.41 3.381(5) 171.9 .
C63 H60 F5 0.98 2.61 3.518(7) 153.6 .
C63 H60 F10A 0.98 2.37 3.263(13) 150.7 .
C63 H61 O1 0.98 2.66 3.388(8) 131.7 2_556
C67 H69 F6 0.98 2.64 3.137(8) 111.8 .
C68 H70 F8 0.98 2.47 3.386(11) 156.2 2_546
C6 H4 F5 0.95 2.58 3.468(4) 155.1 .
C6 H4 F6 0.95 2.48 3.276(6) 140.9 .
C14 H10 F5 0.95 2.54 3.253(4) 131.9 .
C18 H14 N3 0.95 2.67 3.611(4) 170.5 .
C19 H15 N3 0.99 2.48 3.345(4) 146.1 .
C19 H16 F2 0.99 2.62 3.226(3) 119.4 .
C23 H21 F5 0.95 2.49 3.279(3) 140.7 .
C61 H59 F3 0.98 2.41 3.381(5) 171.9 .
C63 H60 F5 0.98 2.61 3.518(7) 153.6 .
C63 H60 F10A 0.98 2.37 3.263(13) 150.7 .
C67 H69 F6 0.98 2.64 3.137(8) 111.8 .
C6 H4 F5 0.95 2.58 3.468(4) 155.1 .
C6 H4 F6 0.95 2.48 3.276(6) 140.9 .
C14 H10 F5 0.95 2.54 3.253(4) 131.9 .
C18 H14 N3 0.95 2.67 3.611(4) 170.5 .
C19 H15 N3 0.99 2.48 3.345(4) 146.1 .
C19 H16 F2 0.99 2.62 3.226(3) 119.4 .
C23 H21 F5 0.95 2.49 3.279(3) 140.7 .
C61 H59 F3 0.98 2.41 3.381(5) 171.9 .
C63 H60 F5 0.98 2.61 3.518(7) 153.6 .
C63 H60 F10A 0.98 2.37 3.263(13) 150.7 .
C67 H69 F6 0.98 2.64 3.137(8) 111.8 .
C6 H4 F5 0.95 2.58 3.468(4) 155.1 .
C6 H4 F6 0.95 2.48 3.276(6) 140.9 .
C14 H10 F5 0.95 2.54 3.253(4) 131.9 .
C18 H14 N3 0.95 2.67 3.611(4) 170.5 .
C19 H15 N3 0.99 2.48 3.345(4) 146.1 .
C19 H16 F2 0.99 2.62 3.226(3) 119.4 .
C23 H21 F5 0.95 2.49 3.279(3) 140.7 .
C61 H59 F3 0.98 2.41 3.381(5) 171.9 .
C63 H60 F5 0.98 2.61 3.518(7) 153.6 .
C63 H60 F10A 0.98 2.37 3.263(13) 150.7 .
C67 H69 F6 0.98 2.64 3.137(8) 111.8 .
C6 H4 F5 0.95 2.58 3.468(4) 155.1 .
C6 H4 F6 0.95 2.48 3.276(6) 140.9 .
C14 H10 F5 0.95 2.54 3.253(4) 131.9 .
C18 H14 N3 0.95 2.67 3.611(4) 170.5 .
C19 H15 N3 0.99 2.48 3.345(4) 146.1 .
C19 H16 F2 0.99 2.62 3.226(3) 119.4 .
C23 H21 F5 0.95 2.49 3.279(3) 140.7 .
C61 H59 F3 0.98 2.41 3.381(5) 171.9 .
C63 H60 F5 0.98 2.61 3.518(7) 153.6 .
C63 H60 F10A 0.98 2.37 3.263(13) 150.7 .
C67 H69 F6 0.98 2.64 3.137(8) 111.8 .
C6 H4 F5 0.95 2.58 3.468(4) 155.1 .
C6 H4 F6 0.95 2.48 3.276(6) 140.9 .
C14 H10 F5 0.95 2.54 3.253(4) 131.9 .
C18 H14 N3 0.95 2.67 3.611(4) 170.5 .
C19 H15 N3 0.99 2.48 3.345(4) 146.1 .
C19 H16 F2 0.99 2.62 3.226(3) 119.4 .
C23 H21 F5 0.95 2.49 3.279(3) 140.7 .
C61 H59 F3 0.98 2.41 3.381(5) 171.9 .
C63 H60 F5 0.98 2.61 3.518(7) 153.6 .
C63 H60 F10A 0.98 2.37 3.263(13) 150.7 .
C67 H69 F6 0.98 2.64 3.137(8) 111.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 N2 C1 S3 1.1(3) . . . .
Ni2 N2 C1 S3 -175.69(12) . . . .
C3 N2 C1 S1 178.96(19) . . . .
Ni2 N2 C1 S1 2.1(3) . . . .
C2 S3 C1 N2 -0.5(2) . . . .
C2 S3 C1 S1 -178.34(19) . . . .
Ni1 S1 C1 N2 75.5(2) . . . .
Ni1 S1 C1 S3 -106.94(15) . . . .
C1 S3 C2 C3 -0.3(2) . . . .
S3 C2 C3 N2 1.0(3) . . . .
C1 N2 C3 C2 -1.4(3) . . . .
Ni2 N2 C3 C2 175.1(2) . . . .
C6 N1 C4 S4 1.3(3) . . . .
Ni1 N1 C4 S4 -177.24(11) . . . .
C6 N1 C4 S2 -179.92(18) . . . .
Ni1 N1 C4 S2 1.5(3) . . . .
C5 S4 C4 N1 -0.6(2) . . . .
C5 S4 C4 S2 -179.38(19) . . . .
Ni2 S2 C4 N1 78.8(2) . . . .
Ni2 S2 C4 S4 -102.62(16) . . . .
C4 S4 C5 C6 -0.2(2) . . . .
S4 C5 C6 N1 1.0(3) . . . .
C4 N1 C6 C5 -1.5(3) . . . .
Ni1 N1 C6 C5 176.9(2) . . . .
C13 P1 C7 C8 -153.6(2) . . . .
C19 P1 C7 C8 -43.1(2) . . . .
Ni1 P1 C7 C8 82.3(2) . . . .
C13 P1 C7 C12 27.2(2) . . . .
C19 P1 C7 C12 137.7(2) . . . .
Ni1 P1 C7 C12 -96.9(2) . . . .
C12 C7 C8 C9 -1.3(4) . . . .
P1 C7 C8 C9 179.6(2) . . . .
C7 C8 C9 C10 0.9(4) . . . .
C8 C9 C10 C11 -0.2(4) . . . .
C9 C10 C11 C12 -0.1(4) . . . .
C10 C11 C12 C7 -0.3(4) . . . .
C8 C7 C12 C11 1.0(4) . . . .
P1 C7 C12 C11 -179.9(2) . . . .
C19 P1 C13 C14 164.9(2) . . . .
C7 P1 C13 C14 -88.1(2) . . . .
Ni1 P1 C13 C14 38.2(2) . . . .
C19 P1 C13 C18 -16.7(3) . . . .
C7 P1 C13 C18 90.3(2) . . . .
Ni1 P1 C13 C18 -143.3(2) . . . .
C18 C13 C14 C15 0.6(4) . . . .
P1 C13 C14 C15 179.0(2) . . . .
C13 C14 C15 C16 0.4(4) . . . .
C14 C15 C16 C17 -0.7(5) . . . .
C15 C16 C17 C18 0.0(5) . . . .
C16 C17 C18 C13 1.0(4) . . . .
C14 C13 C18 C17 -1.3(4) . . . .
P1 C13 C18 C17 -179.7(2) . . . .
C13 P1 C19 C20 -65.7(2) . . . .
C7 P1 C19 C20 -174.72(19) . . . .
Ni1 P1 C19 C20 59.3(2) . . . .
P1 C19 C20 C21 -67.1(3) . . . .
C19 C20 C21 P2 67.3(3) . . . .
C22 P2 C21 C20 65.3(2) . . . .
C28 P2 C21 C20 172.91(18) . . . .
Ni1 P2 C21 C20 -60.3(2) . . . .
C21 P2 C22 C23 -146.5(2) . . . .
C28 P2 C22 C23 106.4(2) . . . .
Ni1 P2 C22 C23 -19.3(2) . . . .
C21 P2 C22 C27 38.6(2) . . . .
C28 P2 C22 C27 -68.5(2) . . . .
Ni1 P2 C22 C27 165.81(19) . . . .
C27 C22 C23 C24 -0.5(4) . . . .
P2 C22 C23 C24 -175.5(2) . . . .
C22 C23 C24 C25 -0.2(4) . . . .
C23 C24 C25 C26 0.7(4) . . . .
C24 C25 C26 C27 -0.6(4) . . . .
C25 C26 C27 C22 -0.1(4) . . . .
C23 C22 C27 C26 0.6(4) . . . .
P2 C22 C27 C26 175.5(2) . . . .
C22 P2 C28 C33 139.1(2) . . . .
C21 P2 C28 C33 28.0(2) . . . .
Ni1 P2 C28 C33 -97.8(2) . . . .
C22 P2 C28 C29 -38.9(2) . . . .
C21 P2 C28 C29 -150.0(2) . . . .
Ni1 P2 C28 C29 84.2(2) . . . .
C33 C28 C29 C30 1.3(4) . . . .
P2 C28 C29 C30 179.4(2) . . . .
C28 C29 C30 C31 -2.2(5) . . . .
C29 C30 C31 C32 0.9(5) . . . .
C30 C31 C32 C33 1.1(4) . . . .
C31 C32 C33 C28 -2.0(4) . . . .
C29 C28 C33 C32 0.7(4) . . . .
P2 C28 C33 C32 -177.3(2) . . . .
C40 P3 C34 C35 -148.2(2) . . . .
C46 P3 C34 C35 -38.7(2) . . . .
Ni2 P3 C34 C35 90.5(2) . . . .
C40 P3 C34 C39 31.2(2) . . . .
C46 P3 C34 C39 140.8(2) . . . .
Ni2 P3 C34 C39 -90.1(2) . . . .
C39 C34 C35 C36 1.6(4) . . . .
P3 C34 C35 C36 -179.0(2) . . . .
C34 C35 C36 C37 0.1(4) . . . .
C35 C36 C37 C38 -1.4(4) . . . .
C36 C37 C38 C39 1.1(4) . . . .
C37 C38 C39 C34 0.6(4) . . . .
C35 C34 C39 C38 -1.9(4) . . . .
P3 C34 C39 C38 178.6(2) . . . .
C34 P3 C40 C45 -103.0(2) . . . .
C46 P3 C40 C45 150.3(2) . . . .
Ni2 P3 C40 C45 23.0(2) . . . .
C34 P3 C40 C41 70.0(2) . . . .
C46 P3 C40 C41 -36.7(2) . . . .
Ni2 P3 C40 C41 -164.07(19) . . . .
C45 C40 C41 C42 -0.5(4) . . . .
P3 C40 C41 C42 -173.5(2) . . . .
C40 C41 C42 C43 -0.7(4) . . . .
C41 C42 C43 C44 0.9(5) . . . .
C42 C43 C44 C45 0.0(5) . . . .
C41 C40 C45 C44 1.5(4) . . . .
P3 C40 C45 C44 174.4(2) . . . .
C43 C44 C45 C40 -1.2(5) . . . .
C40 P3 C46 C47 -68.4(2) . . . .
C34 P3 C46 C47 -174.87(19) . . . .
Ni2 P3 C46 C47 55.3(2) . . . .
P3 C46 C47 C48 -74.0(3) . . . .
C46 C47 C48 P4 72.7(3) . . . .
C55 P4 C48 C47 -179.79(19) . . . .
C49 P4 C48 C47 72.5(2) . . . .
Ni2 P4 C48 C47 -54.0(2) . . . .
C55 P4 C49 C50 122.0(2) . . . .
C48 P4 C49 C50 -131.5(2) . . . .
Ni2 P4 C49 C50 -2.7(2) . . . .
C55 P4 C49 C54 -57.3(2) . . . .
C48 P4 C49 C54 49.2(2) . . . .
Ni2 P4 C49 C54 177.95(19) . . . .
C54 C49 C50 C51 -0.9(4) . . . .
P4 C49 C50 C51 179.8(2) . . . .
C49 C50 C51 C52 0.4(4) . . . .
C50 C51 C52 C53 0.0(5) . . . .
C51 C52 C53 C54 0.1(5) . . . .
C50 C49 C54 C53 1.0(4) . . . .
P4 C49 C54 C53 -179.7(2) . . . .
C52 C53 C54 C49 -0.6(4) . . . .
C49 P4 C55 C60 -25.4(3) . . . .
C48 P4 C55 C60 -133.0(2) . . . .
Ni2 P4 C55 C60 99.2(2) . . . .
C49 P4 C55 C56 155.7(2) . . . .
C48 P4 C55 C56 48.2(2) . . . .
Ni2 P4 C55 C56 -79.7(2) . . . .
C60 C55 C56 C57 0.9(4) . . . .
P4 C55 C56 C57 179.8(2) . . . .
C55 C56 C57 C58 -0.4(5) . . . .
C56 C57 C58 C59 -0.6(5) . . . .
C57 C58 C59 C60 1.0(5) . . . .
C58 C59 C60 C55 -0.5(5) . . . .
C56 C55 C60 C59 -0.4(4) . . . .
P4 C55 C60 C59 -179.3(2) . . . .
F10A F8 B2 F9A 139.3(9) . . . .
F9A F8 B2 F5 131.1(9) . . . .
F10A F8 B2 F5 -89.6(7) . . . .
F9A F8 B2 F6 -94.3(8) . . . .
F10A F8 B2 F6 45.0(8) . . . .
F9A F8 B2 F7 20.6(8) . . . .
F10A F8 B2 F7 159.9(6) . . . .
F9A F8 B2 F10A -139.3(9) . . . .
F9A F7 B2 F8 -28.4(10) . . . .
F9A F7 B2 F5 -144.6(10) . . . .
F9A F7 B2 F6 102.1(10) . . . .
F9A F7 B2 F10A 13(2) . . . .
B2 F7 F9A F8 43.5(12) . . . .
F8 B2 F9A F7 149.3(11) . . . .
F5 B2 F9A F7 52.8(15) . . . .
F6 B2 F9A F7 -89.4(9) . . . .
F10A B2 F9A F7 -173.7(9) . . . .
F5 B2 F9A F8 -96.4(12) . . . .
F6 B2 F9A F8 121.3(7) . . . .
F7 B2 F9A F8 -149.3(11) . . . .
F10A B2 F9A F8 37.0(8) . . . .
B2 F8 F9A F7 -49.8(14) . . . .
F10A F8 F9A F7 -87.9(17) . . . .
F10A F8 F9A B2 -38.1(8) . . . .
F9A F8 F10A B2 31.6(7) . . . .
F9A B2 F10A F8 -39.7(8) . . . .
F5 B2 F10A F8 108.8(6) . . . .
F6 B2 F10A F8 -143.8(6) . . . .
F7 B2 F10A F8 -49.2(18) . . . .
C66 O1 C65 C67 -174.5(12) . . . .
C65 O1 C66 C68 176.5(14) . . . .
