# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Samuel Johnson'
_publ_contact_author_email       sjohnson@uwindsor.ca

_publ_section_title              
;
Mechanistic Implications of an Asymmetric
Intermediate in Catalytic C--C Coupling by a Dinuclear Nickel Complex

;
_publ_author_address             
; Chemistry & Biochemistry
University of Windsor
401 Sunset Ave.
Windsor, Ontario
CANADA, N9B 3P4
;

#----------------------------------------------------------------------------#
# PUBLICATION INFORMATION #
#----------------------------------------------------------------------------#
_publ_contact_author             'Samuel A. Johnson'
_publ_requested_category         FM
loop_
_publ_author_name
R.Beck
S.Johnson

data_sad
_database_code_depnum_ccdc_archive 'CCDC 812025'
#TrackingRef '- Ni(I)-Ni(I)_3.cif'

_audit_creation_date             2011-01-05T13:59:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C42 H58 Ni2 P2'
_chemical_formula_sum            'C42 H58 Ni2 P2'
_chemical_formula_weight         742.24

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1261(14)
_cell_length_b                   24.900(4)
_cell_length_c                   17.1650(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.710(2)
_cell_angle_gamma                90
_cell_volume                     3832.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6462
_cell_measurement_theta_min      2.49004
_cell_measurement_theta_max      17.165

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needles
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2002'
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_T_max  0.7716

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_number            42451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             8665
_reflns_number_gt                6373
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+3.9501P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8665
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.098
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'

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 0.26037(4) 0.353765(16) 0.78390(2) 0.02266(11) Uani 1 1 d . A .
Ni2 Ni 0.26981(4) 0.444497(16) 0.75078(2) 0.02310(11) Uani 1 1 d . A .
P1 P 0.33958(9) 0.27194(3) 0.81104(5) 0.02420(19) Uani 1 1 d . . .
P2 P 0.31943(11) 0.52730(4) 0.79011(6) 0.0338(2) Uani 1 1 d . . .
C1 C 0.3178(3) 0.38078(12) 0.68856(18) 0.0223(7) Uani 1 1 d . . .
C2 C 0.4529(4) 0.40964(12) 0.6896(2) 0.0263(7) Uani 1 1 d . A .
H2 H 0.5105 0.419 0.7382 0.032 Uiso 1 1 calc R . .
C3 C 0.5021(4) 0.42442(13) 0.6200(2) 0.0322(8) Uani 1 1 d . . .
H3 H 0.5919 0.4427 0.6231 0.039 Uiso 1 1 calc R A .
C4 C 0.4188(4) 0.41213(14) 0.5477(2) 0.0341(8) Uani 1 1 d . A .
H4 H 0.451 0.422 0.5014 0.041 Uiso 1 1 calc R . .
C5 C 0.2846(4) 0.38454(13) 0.54412(19) 0.0291(8) Uani 1 1 d . . .
H5 H 0.2278 0.3763 0.4948 0.035 Uiso 1 1 calc R A .
C6 C 0.2338(3) 0.36911(12) 0.61137(18) 0.0227(7) Uani 1 1 d . A .
C7 C 0.0954(3) 0.33622(12) 0.60438(18) 0.0234(7) Uani 1 1 d . . .
C8 C 0.0942(4) 0.28399(13) 0.57446(19) 0.0302(8) Uani 1 1 d . A .
H8 H 0.1776 0.2713 0.5563 0.036 Uiso 1 1 calc R . .
C9 C -0.0283(4) 0.25080(14) 0.5713(2) 0.0355(8) Uani 1 1 d . . .
H9 H -0.0273 0.2163 0.5507 0.043 Uiso 1 1 calc R A .
C10 C -0.1517(4) 0.26895(15) 0.5988(2) 0.0363(9) Uani 1 1 d . A .
H10 H -0.2316 0.246 0.5999 0.044 Uiso 1 1 calc R . .
C11 C -0.1565(4) 0.32125(14) 0.6246(2) 0.0322(8) Uani 1 1 d . . .
H11 H -0.2415 0.3337 0.6414 0.039 Uiso 1 1 calc R A .
C12 C -0.0358(4) 0.35574(13) 0.62583(18) 0.0254(7) Uani 1 1 d . A .
C13 C -0.0629(3) 0.41452(13) 0.63535(19) 0.0257(7) Uani 1 1 d . . .
C14 C -0.0998(4) 0.44376(14) 0.5650(2) 0.0324(8) Uani 1 1 d . A .
H14 H -0.0904 0.4275 0.5174 0.039 Uiso 1 1 calc R . .
C15 C -0.1497(4) 0.49600(14) 0.5643(2) 0.0356(8) Uani 1 1 d . . .
H15 H -0.1707 0.5151 0.517 0.043 Uiso 1 1 calc R A .
C16 C -0.1682(4) 0.51961(14) 0.6340(2) 0.0351(8) Uani 1 1 d . A .
H16 H -0.207 0.5542 0.6338 0.042 Uiso 1 1 calc R . .
C17 C -0.1291(4) 0.49206(13) 0.7044(2) 0.0307(8) Uani 1 1 d . . .
H17 H -0.1406 0.5087 0.7514 0.037 Uiso 1 1 calc R A .
C18 C -0.0725(3) 0.43983(13) 0.70704(19) 0.0249(7) Uani 1 1 d . A .
C19 C -0.0187(4) 0.41349(12) 0.78542(19) 0.0246(7) Uani 1 1 d . . .
C20 C -0.1163(4) 0.39420(14) 0.8310(2) 0.0333(8) Uani 1 1 d . A .
H20 H -0.2183 0.3954 0.8111 0.04 Uiso 1 1 calc R . .
C21 C -0.0653(4) 0.37290(15) 0.9063(2) 0.0360(8) Uani 1 1 d . . .
H21 H -0.1328 0.3599 0.9363 0.043 Uiso 1 1 calc R A .
C22 C 0.0838(4) 0.37128(14) 0.9358(2) 0.0353(8) Uani 1 1 d . A .
H22 H 0.1181 0.3572 0.986 0.042 Uiso 1 1 calc R . .
C23 C 0.1861(4) 0.39074(13) 0.8907(2) 0.0297(8) Uani 1 1 d . . .
H23 H 0.2875 0.389 0.9118 0.036 Uiso 1 1 calc R A .
C24 C 0.1388(4) 0.41307(12) 0.81361(18) 0.0237(7) Uani 1 1 d . A .
C25 C 0.4070(4) 0.26016(14) 0.9190(2) 0.0347(8) Uani 1 1 d . . .
H25 H 0.3178 0.2595 0.9432 0.042 Uiso 1 1 calc R . .
C26 C 0.5038(5) 0.30649(16) 0.9591(2) 0.0533(12) Uani 1 1 d . . .
H26A H 0.5024 0.3065 1.0149 0.08 Uiso 1 1 calc R . .
H26B H 0.4651 0.34 0.9364 0.08 Uiso 1 1 calc R . .
H26C H 0.6044 0.302 0.9511 0.08 Uiso 1 1 calc R . .
C27 C 0.4878(5) 0.20752(16) 0.9421(2) 0.0528(11) Uani 1 1 d . . .
H27A H 0.5796 0.207 0.9224 0.079 Uiso 1 1 calc R . .
H27B H 0.4261 0.1781 0.9197 0.079 Uiso 1 1 calc R . .
H27C H 0.5088 0.2042 0.9988 0.079 Uiso 1 1 calc R . .
C28 C 0.4900(4) 0.24368(14) 0.7647(2) 0.0330(8) Uani 1 1 d . . .
H28 H 0.5118 0.2073 0.7855 0.04 Uiso 1 1 calc R . .
C29 C 0.4442(4) 0.24010(16) 0.6747(2) 0.0448(10) Uani 1 1 d . . .
H29A H 0.4244 0.2755 0.6532 0.067 Uiso 1 1 calc R . .
H29B H 0.3559 0.2185 0.6614 0.067 Uiso 1 1 calc R . .
H29C H 0.5234 0.224 0.653 0.067 Uiso 1 1 calc R . .
C30 C 0.6320(4) 0.27735(17) 0.7862(3) 0.0489(11) Uani 1 1 d . . .
H30A H 0.7058 0.2642 0.7578 0.073 Uiso 1 1 calc R . .
H30B H 0.6694 0.2748 0.8421 0.073 Uiso 1 1 calc R . .
H30C H 0.6098 0.3142 0.7721 0.073 Uiso 1 1 calc R . .
C31 C 0.1810(4) 0.22516(13) 0.7805(2) 0.0306(8) Uani 1 1 d . . .
H31 H 0.1462 0.2316 0.7237 0.037 Uiso 1 1 calc R . .
C32 C 0.0509(4) 0.24045(17) 0.8202(3) 0.0513(11) Uani 1 1 d . . .
H32A H -0.0352 0.2196 0.7979 0.077 Uiso 1 1 calc R . .
H32B H 0.0289 0.2779 0.8118 0.077 Uiso 1 1 calc R . .
H32C H 0.0769 0.2335 0.8761 0.077 Uiso 1 1 calc R . .
C33 C 0.2103(4) 0.16477(14) 0.7884(3) 0.0480(11) Uani 1 1 d . . .
H33A H 0.2215 0.1545 0.8431 0.072 Uiso 1 1 calc R . .
H33B H 0.2999 0.1562 0.7693 0.072 Uiso 1 1 calc R . .
H33C H 0.1279 0.1456 0.7578 0.072 Uiso 1 1 calc R . .
C34A C 0.4772(9) 0.5320(3) 0.8739(5) 0.047(2) Uani 0.571(10) 1 d P A 1
H34A H 0.4321 0.5308 0.9214 0.056 Uiso 0.571(10) 1 calc PR A 1
C35A C 0.5656(15) 0.5828(7) 0.8814(11) 0.059(4) Uani 0.571(10) 1 d P A 1
H35A H 0.6424 0.5811 0.9279 0.088 Uiso 0.571(10) 1 calc PR A 1
H35B H 0.5011 0.6126 0.8857 0.088 Uiso 0.571(10) 1 calc PR A 1
H35C H 0.6102 0.5873 0.8354 0.088 Uiso 0.571(10) 1 calc PR A 1
C36A C 0.576(3) 0.4833(9) 0.8796(16) 0.055(6) Uani 0.571(10) 1 d P A 1
H36A H 0.6246 0.4821 0.8346 0.083 Uiso 0.571(10) 1 calc PR A 1
H36B H 0.5167 0.4515 0.8805 0.083 Uiso 0.571(10) 1 calc PR A 1
H36C H 0.6497 0.4851 0.9274 0.083 Uiso 0.571(10) 1 calc PR A 1
C34B C 0.5337(11) 0.5218(4) 0.8310(6) 0.036(3) Uani 0.429(10) 1 d P A 2
H34B H 0.5803 0.5102 0.7869 0.043 Uiso 0.429(10) 1 calc PR A 2
C35B C 0.619(2) 0.5713(12) 0.8672(17) 0.086(7) Uani 0.429(10) 1 d P A 2
H35D H 0.5974 0.5776 0.9191 0.13 Uiso 0.429(10) 1 calc PR A 2
H35E H 0.5886 0.6019 0.8341 0.13 Uiso 0.429(10) 1 calc PR A 2
H35F H 0.7239 0.5655 0.871 0.13 Uiso 0.429(10) 1 calc PR A 2
C36B C 0.554(4) 0.4753(15) 0.893(2) 0.063(9) Uani 0.429(10) 1 d P A 2
H36D H 0.6587 0.4703 0.9137 0.094 Uiso 0.429(10) 1 calc PR A 2
H36E H 0.5136 0.4427 0.8679 0.094 Uiso 0.429(10) 1 calc PR A 2
H36F H 0.5037 0.4841 0.9356 0.094 Uiso 0.429(10) 1 calc PR A 2
C37 C 0.3375(4) 0.57814(14) 0.7149(2) 0.0382(9) Uani 1 1 d . A .
H37 H 0.3749 0.6115 0.7419 0.046 Uiso 1 1 calc R . .
C38 C 0.1866(6) 0.58941(19) 0.6626(3) 0.0742(16) Uani 1 1 d . . .
H38A H 0.1991 0.6142 0.6215 0.111 Uiso 1 1 calc R A .
H38B H 0.1206 0.6046 0.6941 0.111 Uiso 1 1 calc R . .
H38C H 0.145 0.5565 0.6391 0.111 Uiso 1 1 calc R . .
C39 C 0.4466(6) 0.56002(18) 0.6631(3) 0.0807(18) Uani 1 1 d . . .
H39A H 0.4093 0.5282 0.6346 0.121 Uiso 1 1 calc R A .
H39B H 0.5416 0.5525 0.6959 0.121 Uiso 1 1 calc R . .
H39C H 0.4578 0.588 0.6261 0.121 Uiso 1 1 calc R . .
C41A C 0.1633(9) 0.5639(3) 0.8335(4) 0.0283(17) Uani 0.571(10) 1 d P A 1
H41A H 0.0713 0.5626 0.7936 0.034 Uiso 0.571(10) 1 calc PR A 1
C42A C 0.1928(10) 0.6219(5) 0.8582(8) 0.047(3) Uani 0.571(10) 1 d P A 1
H42A H 0.1029 0.6379 0.869 0.071 Uiso 0.571(10) 1 calc PR A 1
H42B H 0.2255 0.6413 0.8162 0.071 Uiso 0.571(10) 1 calc PR A 1
H42C H 0.2688 0.6234 0.9051 0.071 Uiso 0.571(10) 1 calc PR A 1
C43A C 0.134(2) 0.5350(7) 0.9087(11) 0.099(7) Uani 0.571(10) 1 d P A 1
H43A H 0.2251 0.5332 0.947 0.149 Uiso 0.571(10) 1 calc PR A 1
H43B H 0.0983 0.4993 0.8952 0.149 Uiso 0.571(10) 1 calc PR A 1
H43C H 0.0607 0.5546 0.9306 0.149 Uiso 0.571(10) 1 calc PR A 1
C41B C 0.251(2) 0.5572(5) 0.8699(11) 0.071(5) Uani 0.429(10) 1 d P A 2
H41B H 0.3217 0.5444 0.9161 0.086 Uiso 0.429(10) 1 calc PR A 2
C42B C 0.270(2) 0.6199(7) 0.8771(12) 0.085(7) Uani 0.429(10) 1 d P A 2
H42D H 0.197 0.637 0.8373 0.128 Uiso 0.429(10) 1 calc PR A 2
H42E H 0.368 0.6296 0.8697 0.128 Uiso 0.429(10) 1 calc PR A 2
H42F H 0.2559 0.6312 0.9287 0.128 Uiso 0.429(10) 1 calc PR A 2
C43B C 0.1101(14) 0.5373(9) 0.8860(12) 0.056(7) Uani 0.429(10) 1 d P A 2
H43D H 0.0942 0.5513 0.9359 0.084 Uiso 0.429(10) 1 calc PR A 2
H43E H 0.1125 0.4988 0.8883 0.084 Uiso 0.429(10) 1 calc PR A 2
H43F H 0.0304 0.5487 0.8447 0.084 Uiso 0.429(10) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0250(2) 0.0197(2) 0.0239(2) 0.00210(17) 0.00615(17) 0.00101(17)
Ni2 0.0257(2) 0.0193(2) 0.0253(2) -0.00008(17) 0.00722(17) -0.00079(17)
P1 0.0247(4) 0.0210(4) 0.0272(4) 0.0035(3) 0.0056(3) 0.0008(3)
P2 0.0451(6) 0.0239(5) 0.0318(5) -0.0038(4) 0.0058(4) -0.0085(4)
C1 0.0243(16) 0.0179(15) 0.0257(17) 0.0020(12) 0.0077(13) 0.0043(13)
C2 0.0264(17) 0.0230(17) 0.0302(18) -0.0037(14) 0.0070(14) -0.0002(13)
C3 0.0322(19) 0.0222(17) 0.046(2) 0.0000(15) 0.0173(17) -0.0027(14)
C4 0.041(2) 0.033(2) 0.034(2) 0.0017(16) 0.0205(17) 0.0032(16)
C5 0.0326(19) 0.0306(19) 0.0253(18) 0.0005(14) 0.0086(14) 0.0039(15)
C6 0.0230(16) 0.0203(16) 0.0255(17) -0.0009(13) 0.0061(13) 0.0047(12)
C7 0.0263(17) 0.0236(16) 0.0198(16) -0.0015(13) 0.0031(13) -0.0002(13)
C8 0.0328(19) 0.0282(18) 0.0300(19) -0.0058(14) 0.0071(15) 0.0045(15)
C9 0.043(2) 0.0271(19) 0.035(2) -0.0073(15) 0.0036(17) -0.0029(16)
C10 0.0305(19) 0.037(2) 0.040(2) -0.0045(17) 0.0022(16) -0.0110(16)
C11 0.0302(19) 0.033(2) 0.033(2) -0.0008(15) 0.0055(15) 0.0015(15)
C12 0.0292(17) 0.0255(17) 0.0200(16) -0.0012(13) 0.0006(13) 0.0001(14)
C13 0.0201(16) 0.0236(17) 0.0334(19) 0.0011(14) 0.0054(14) 0.0009(13)
C14 0.0304(19) 0.037(2) 0.0293(19) 0.0029(15) 0.0052(15) 0.0019(16)
C15 0.034(2) 0.034(2) 0.040(2) 0.0129(16) 0.0090(16) 0.0037(16)
C16 0.0300(19) 0.0226(18) 0.052(2) 0.0055(16) 0.0065(17) 0.0034(15)
C17 0.0246(17) 0.0265(18) 0.041(2) -0.0023(15) 0.0066(15) 0.0018(14)
C18 0.0179(15) 0.0243(16) 0.0333(18) 0.0006(14) 0.0070(13) -0.0002(13)
C19 0.0270(17) 0.0187(16) 0.0285(17) -0.0042(13) 0.0066(14) 0.0007(13)
C20 0.0266(18) 0.036(2) 0.040(2) -0.0029(16) 0.0111(16) -0.0013(15)
C21 0.038(2) 0.042(2) 0.032(2) 0.0022(16) 0.0178(16) -0.0050(17)
C22 0.048(2) 0.035(2) 0.0243(18) 0.0045(15) 0.0101(16) -0.0010(17)
C23 0.0292(18) 0.0297(19) 0.0300(19) -0.0005(14) 0.0052(15) 0.0018(14)
C24 0.0269(17) 0.0196(16) 0.0262(17) -0.0004(13) 0.0092(14) 0.0012(13)
C25 0.035(2) 0.040(2) 0.0281(19) 0.0105(16) 0.0043(15) 0.0015(16)
C26 0.060(3) 0.045(3) 0.044(2) -0.0024(19) -0.017(2) 0.012(2)
C27 0.067(3) 0.042(2) 0.044(2) 0.0152(19) -0.004(2) -0.001(2)
C28 0.032(2) 0.0276(18) 0.042(2) 0.0036(15) 0.0124(16) 0.0092(15)
C29 0.049(2) 0.045(2) 0.044(2) -0.0002(18) 0.0197(19) 0.0120(19)
C30 0.034(2) 0.056(3) 0.061(3) 0.008(2) 0.018(2) 0.0030(19)
C31 0.0311(19) 0.0254(18) 0.035(2) 0.0029(15) 0.0064(15) -0.0045(14)
C32 0.031(2) 0.047(3) 0.079(3) -0.010(2) 0.019(2) -0.0090(18)
C33 0.042(2) 0.025(2) 0.076(3) -0.0008(19) 0.008(2) -0.0066(17)
C34A 0.045(5) 0.053(5) 0.037(5) -0.008(4) -0.006(4) -0.001(4)
C35A 0.044(8) 0.053(6) 0.069(8) -0.019(5) -0.015(7) -0.009(6)
C36A 0.043(8) 0.055(9) 0.066(13) -0.022(10) 0.008(7) -0.003(7)
C34B 0.041(6) 0.049(6) 0.017(5) -0.011(4) 0.001(4) -0.017(4)
C35B 0.058(14) 0.10(2) 0.093(14) -0.011(12) -0.002(13) -0.037(12)
C36B 0.041(13) 0.087(15) 0.051(11) 0.018(9) -0.016(11) -0.004(10)
C37 0.049(2) 0.0207(17) 0.048(2) -0.0033(16) 0.0171(19) -0.0069(16)
C38 0.098(4) 0.051(3) 0.065(3) 0.012(2) -0.009(3) 0.005(3)
C39 0.119(5) 0.045(3) 0.103(4) -0.010(3) 0.083(4) -0.017(3)
C41A 0.034(4) 0.028(4) 0.022(4) -0.007(3) 0.004(3) 0.005(3)
C42A 0.036(5) 0.035(4) 0.071(6) -0.018(4) 0.011(5) -0.004(5)
C43A 0.205(19) 0.038(7) 0.077(11) -0.018(6) 0.085(11) -0.022(9)
C41B 0.118(14) 0.032(6) 0.080(11) -0.017(7) 0.058(10) -0.009(8)
C42B 0.100(14) 0.060(9) 0.120(16) -0.052(10) 0.086(14) -0.038(11)
C43B 0.012(5) 0.083(13) 0.073(13) -0.056(10) 0.008(6) 0.005(5)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.930(3) . ?
Ni1 C24 1.970(3) . ?
Ni1 P1 2.1831(10) . ?
Ni1 C23 2.265(3) . ?
Ni1 Ni2 2.3352(6) . ?
Ni2 C24 1.919(3) . ?
Ni2 C1 2.006(3) . ?
Ni2 P2 2.1905(10) . ?
Ni2 C2 2.302(3) . ?
P1 C28 1.848(3) . ?
P1 C31 1.856(3) . ?
P1 C25 1.864(3) . ?
P2 C41B 1.773(11) . ?
P2 C37 1.838(4) . ?
P2 C34A 1.840(7) . ?
P2 C41A 1.952(8) . ?
P2 C34B 1.956(10) . ?
C1 C2 1.424(4) . ?
C1 C6 1.432(4) . ?
C2 C3 1.402(4) . ?
C2 H2 0.93 . ?
C3 C4 1.364(5) . ?
C3 H3 0.93 . ?
C4 C5 1.395(5) . ?
C4 H4 0.93 . ?
C5 C6 1.376(4) . ?
C5 H5 0.93 . ?
C6 C7 1.492(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.384(5) . ?
C8 H8 0.93 . ?
C9 C10 1.374(5) . ?
C9 H9 0.93 . ?
C10 C11 1.379(5) . ?
C10 H10 0.93 . ?
C11 C12 1.394(5) . ?
C11 H11 0.93 . ?
C12 C13 1.498(4) . ?
C13 C14 1.397(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.93 . ?
C15 C16 1.371(5) . ?
C15 H15 0.93 . ?
C16 C17 1.377(5) . ?
C16 H16 0.93 . ?
C17 C18 1.397(4) . ?
C17 H17 0.93 . ?
C18 C19 1.495(4) . ?
C19 C20 1.377(4) . ?
C19 C24 1.429(4) . ?
C20 C21 1.396(5) . ?
C20 H20 0.93 . ?
C21 C22 1.361(5) . ?
C21 H21 0.93 . ?
C22 C23 1.405(5) . ?
C22 H22 0.93 . ?
C23 C24 1.426(4) . ?
C23 H23 0.93 . ?
C25 C27 1.520(5) . ?
C25 C26 1.536(5) . ?
C25 H25 0.98 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C29 1.526(5) . ?
C28 C30 1.530(5) . ?
C28 H28 0.98 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 C32 1.524(5) . ?
C31 C33 1.529(5) . ?
C31 H31 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34A C35A 1.49(2) . ?
C34A C36A 1.50(2) . ?
C34A H34A 0.98 . ?
C35A H35A 0.96 . ?
C35A H35B 0.96 . ?
C35A H35C 0.96 . ?
C36A H36A 0.96 . ?
C36A H36B 0.96 . ?
C36A H36C 0.96 . ?
C34B C35B 1.52(3) . ?
C34B C36B 1.56(4) . ?
C34B H34B 0.98 . ?
C35B H35D 0.96 . ?
C35B H35E 0.96 . ?
C35B H35F 0.96 . ?
C36B H36D 0.96 . ?
C36B H36E 0.96 . ?
C36B H36F 0.96 . ?
C37 C39 1.521(5) . ?
C37 C38 1.524(6) . ?
C37 H37 0.98 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C41A C42A 1.517(13) . ?
C41A C43A 1.543(19) . ?
C41A H41A 0.98 . ?
C42A H42A 0.96 . ?
C42A H42B 0.96 . ?
C42A H42C 0.96 . ?
C43A H43A 0.96 . ?
C43A H43B 0.96 . ?
C43A H43C 0.96 . ?
C41B C43B 1.45(2) . ?
C41B C42B 1.57(2) . ?
C41B H41B 0.98 . ?
C42B H42D 0.96 . ?
C42B H42E 0.96 . ?
C42B H42F 0.96 . ?
C43B H43D 0.96 . ?
C43B H43E 0.96 . ?
C43B H43F 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C24 102.29(13) . . ?
C1 Ni1 P1 112.02(9) . . ?
C24 Ni1 P1 145.53(10) . . ?
C1 Ni1 C23 135.56(12) . . ?
C24 Ni1 C23 38.57(12) . . ?
P1 Ni1 C23 110.10(9) . . ?
C1 Ni1 Ni2 55.12(9) . . ?
C24 Ni1 Ni2 52.11(9) . . ?
P1 Ni1 Ni2 158.31(3) . . ?
C23 Ni1 Ni2 80.44(8) . . ?
C24 Ni2 C1 101.36(13) . . ?
C24 Ni2 P2 108.98(10) . . ?
C1 Ni2 P2 148.83(9) . . ?
C24 Ni2 C2 133.10(12) . . ?
C1 Ni2 C2 37.83(11) . . ?
P2 Ni2 C2 111.69(9) . . ?
C24 Ni2 Ni1 54.10(9) . . ?
C1 Ni2 Ni1 52.11(9) . . ?
P2 Ni2 Ni1 148.26(3) . . ?
C2 Ni2 Ni1 78.99(8) . . ?
C28 P1 C31 104.01(16) . . ?
C28 P1 C25 103.50(16) . . ?
C31 P1 C25 106.15(16) . . ?
C28 P1 Ni1 120.43(12) . . ?
C31 P1 Ni1 108.39(11) . . ?
C25 P1 Ni1 113.20(12) . . ?
C41B P2 C37 110.2(5) . . ?
C37 P2 C34A 110.2(3) . . ?
C37 P2 C41A 96.5(3) . . ?
C34A P2 C41A 101.1(3) . . ?
C41B P2 C34B 103.1(7) . . ?
C37 P2 C34B 94.9(3) . . ?
C41B P2 Ni2 123.4(4) . . ?
C37 P2 Ni2 118.18(12) . . ?
C34A P2 Ni2 112.8(2) . . ?
C41A P2 Ni2 115.7(2) . . ?
C34B P2 Ni2 100.4(3) . . ?
C2 C1 C6 115.3(3) . . ?
C2 C1 Ni1 122.4(2) . . ?
C6 C1 Ni1 122.1(2) . . ?
C2 C1 Ni2 82.44(19) . . ?
C6 C1 Ni2 121.4(2) . . ?
Ni1 C1 Ni2 72.77(11) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 Ni2 131.7(2) . . ?
C1 C2 Ni2 59.73(16) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
Ni2 C2 H2 80.4 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 119.9(3) . . ?
C1 C6 C7 119.0(3) . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C12 C7 C6 122.7(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 C13 117.2(3) . . ?
C7 C12 C13 122.2(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 115.7(3) . . ?
C18 C13 C12 125.1(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.3(3) . . ?
C17 C18 C19 119.7(3) . . ?
C13 C18 C19 122.0(3) . . ?
C20 C19 C24 121.4(3) . . ?
C20 C19 C18 121.7(3) . . ?
C24 C19 C18 116.7(3) . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 Ni1 129.4(2) . . ?
C24 C23 Ni1 59.45(17) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
Ni1 C23 H23 82.5 . . ?
C23 C24 C19 115.4(3) . . ?
C23 C24 Ni2 124.6(2) . . ?
C19 C24 Ni2 119.9(2) . . ?
C23 C24 Ni1 81.98(19) . . ?
C19 C24 Ni1 119.8(2) . . ?
Ni2 C24 Ni1 73.78(11) . . ?
C27 C25 C26 108.7(3) . . ?
C27 C25 P1 116.7(3) . . ?
C26 C25 P1 112.5(3) . . ?
C27 C25 H25 106.1 . . ?
C26 C25 H25 106.1 . . ?
P1 C25 H25 106.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.6(3) . . ?
C29 C28 P1 111.8(2) . . ?
C30 C28 P1 110.6(3) . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
P1 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.1(3) . . ?
C32 C31 P1 110.4(2) . . ?
C33 C31 P1 118.5(3) . . ?
C32 C31 H31 105.6 . . ?
C33 C31 H31 105.6 . . ?
P1 C31 H31 105.6 . . ?
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 . . ?
C35A C34A C36A 111.7(13) . . ?
C35A C34A P2 116.9(9) . . ?
C36A C34A P2 111.8(11) . . ?
C35A C34A H34A 105 . . ?
C36A C34A H34A 105 . . ?
P2 C34A H34A 105 . . ?
C35B C34B C36B 109.5(19) . . ?
C35B C34B P2 119.3(11) . . ?
C36B C34B P2 106.5(14) . . ?
C35B C34B H34B 107 . . ?
C36B C34B H34B 107 . . ?
P2 C34B H34B 107 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39 C37 C38 109.2(4) . . ?
C39 C37 P2 111.1(3) . . ?
C38 C37 P2 110.6(3) . . ?
C39 C37 H37 108.6 . . ?
C38 C37 H37 108.6 . . ?
P2 C37 H37 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42A C41A C43A 105.0(9) . . ?
C42A C41A P2 116.6(6) . . ?
C43A C41A P2 110.7(8) . . ?
C42A C41A H41A 108.1 . . ?
C43A C41A H41A 108.1 . . ?
P2 C41A H41A 108.1 . . ?
C43B C41B C42B 114.4(13) . . ?
C43B C41B P2 117.3(12) . . ?
C42B C41B P2 115.3(10) . . ?
C43B C41B H41B 102.2 . . ?
C42B C41B H41B 102.2 . . ?
P2 C41B H41B 102.2 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

# Attachment '- Ni(III)-Ni(I)_4.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-01-04 at 15:28:43
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files\wingx\files\archive.dat
# CIF files read : sad rbm4aspcf

data_sad
_database_code_depnum_ccdc_archive 'CCDC 812026'
#TrackingRef '- Ni(III)-Ni(I)_4.cif'

_audit_creation_date             2011-01-04T15:28:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C42 H58 Ni2 P2'
_chemical_formula_sum            'C42 H58 Ni2 P2'
_chemical_formula_weight         742.24

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0185(14)
_cell_length_b                   12.6516(17)
_cell_length_c                   15.558(2)
_cell_angle_alpha                83.4740(10)
_cell_angle_beta                 70.9050(10)
_cell_angle_gamma                68.1500(10)
_cell_volume                     1902.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5507
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.66

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_T_max  0.9156

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_number            20027
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             7736
_reflns_number_gt                6396
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.7893P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7736
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.096
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'

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 0.02094(4) 0.81591(3) 0.26727(2) 0.02302(10) Uani 1 1 d . A .
Ni2 Ni 0.16458(4) 0.62322(3) 0.25960(2) 0.02455(10) Uani 1 1 d . A .
P1 P -0.14586(8) 0.98930(6) 0.30172(5) 0.02352(16) Uani 1 1 d . . .
P2 P 0.28977(8) 0.44602(6) 0.21776(5) 0.02785(18) Uani 1 1 d . . .
C1 C 0.1460(3) 0.7387(2) 0.33995(19) 0.0258(6) Uani 1 1 d . . .
C2 C 0.1264(3) 0.6652(2) 0.41414(19) 0.0269(6) Uani 1 1 d . A .
H2 H 0.0533 0.6372 0.4274 0.032 Uiso 1 1 calc R . .
C3 C 0.2135(3) 0.6328(3) 0.4686(2) 0.0322(7) Uani 1 1 d . . .
H3 H 0.1993 0.5828 0.5182 0.039 Uiso 1 1 calc R A .
C4 C 0.3190(3) 0.6727(3) 0.4508(2) 0.0339(7) Uani 1 1 d . A .
H4 H 0.3767 0.6513 0.4885 0.041 Uiso 1 1 calc R . .
C5 C 0.3420(3) 0.7449(3) 0.3772(2) 0.0322(7) Uani 1 1 d . . .
H5 H 0.4161 0.7715 0.3649 0.039 Uiso 1 1 calc R A .
C6 C 0.2580(3) 0.7781(2) 0.3219(2) 0.0276(6) Uani 1 1 d . A .
C7 C 0.2732(3) 0.8504(3) 0.2412(2) 0.0277(6) Uani 1 1 d . . .
C8 C 0.3850(3) 0.8855(3) 0.2017(2) 0.0390(8) Uani 1 1 d . A .
H8 H 0.4566 0.8648 0.2285 0.047 Uiso 1 1 calc R . .
C9 C 0.3925(4) 0.9506(3) 0.1234(2) 0.0434(9) Uani 1 1 d . . .
H9 H 0.4676 0.9761 0.0973 0.052 Uiso 1 1 calc R A .
C10 C 0.2891(3) 0.9779(3) 0.0839(2) 0.0377(8) Uani 1 1 d . A .
H10 H 0.2932 1.0225 0.0303 0.045 Uiso 1 1 calc R . .
C11 C 0.1794(3) 0.9408(3) 0.1220(2) 0.0311(7) Uani 1 1 d . . .
H11 H 0.1116 0.9578 0.0922 0.037 Uiso 1 1 calc R A .
C12 C 0.1656(3) 0.8790(2) 0.2029(2) 0.0271(6) Uani 1 1 d . A .
C13 C 0.1101(3) 0.6808(2) 0.15347(19) 0.0254(6) Uani 1 1 d . . .
C14 C 0.2017(3) 0.6935(2) 0.0690(2) 0.0316(7) Uani 1 1 d . A .
H14 H 0.2915 0.6879 0.0658 0.038 Uiso 1 1 calc R . .
C15 C 0.1642(3) 0.7138(3) -0.0095(2) 0.0363(8) Uani 1 1 d . . .
H15 H 0.2283 0.7216 -0.0658 0.044 Uiso 1 1 calc R A .
C16 C 0.0335(4) 0.7230(3) -0.0065(2) 0.0435(9) Uani 1 1 d . A .
H16 H 0.0082 0.7365 -0.0607 0.052 Uiso 1 1 calc R . .
C17 C -0.0592(3) 0.7125(3) 0.0753(2) 0.0384(8) Uani 1 1 d . . .
H17 H -0.1491 0.7196 0.0774 0.046 Uiso 1 1 calc R A .
C18 C -0.0229(3) 0.6915(2) 0.1550(2) 0.0283(6) Uani 1 1 d . A .
C19 C -0.1177(3) 0.6802(2) 0.2455(2) 0.0287(7) Uani 1 1 d . . .
C20 C -0.2100(3) 0.6233(3) 0.2604(2) 0.0358(7) Uani 1 1 d . A .
H20 H -0.2167 0.5915 0.2104 0.043 Uiso 1 1 calc R . .
C21 C -0.2914(3) 0.6132(3) 0.3477(2) 0.0404(8) Uani 1 1 d . . .
H21 H -0.3548 0.5752 0.3581 0.049 Uiso 1 1 calc R A .
C22 C -0.2795(3) 0.6590(3) 0.4194(2) 0.0372(8) Uani 1 1 d . A .
H22 H -0.3341 0.6513 0.4796 0.045 Uiso 1 1 calc R . .
C23 C -0.1887(3) 0.7163(2) 0.4050(2) 0.0310(7) Uani 1 1 d . . .
H23 H -0.1827 0.7471 0.4558 0.037 Uiso 1 1 calc R A .
C24 C -0.1058(3) 0.7298(2) 0.3177(2) 0.0257(6) Uani 1 1 d . A .
C25 C -0.0794(3) 1.1078(3) 0.2852(2) 0.0324(7) Uani 1 1 d . . .
H25 H -0.0107 1.0946 0.2231 0.039 Uiso 1 1 calc R . .
C26 C 0.0043(3) 1.0986(3) 0.3495(2) 0.0410(8) Uani 1 1 d . . .
H26A H 0.0708 1.1366 0.3223 0.062 Uiso 1 1 calc R . .
H26B H 0.0533 1.0181 0.3593 0.062 Uiso 1 1 calc R . .
H26C H -0.0578 1.1351 0.4079 0.062 Uiso 1 1 calc R . .
C27 C -0.1791(4) 1.2295(3) 0.2833(2) 0.0418(8) Uani 1 1 d . . .
H27A H -0.2481 1.25 0.3433 0.063 Uiso 1 1 calc R . .
H27B H -0.225 1.2348 0.2377 0.063 Uiso 1 1 calc R . .
H27C H -0.1283 1.2818 0.2676 0.063 Uiso 1 1 calc R . .
C28 C -0.2646(3) 0.9960(3) 0.4188(2) 0.0292(7) Uani 1 1 d . . .
H28 H -0.3009 0.9336 0.4216 0.035 Uiso 1 1 calc R . .
C29 C -0.1906(4) 0.9665(3) 0.4913(2) 0.0419(8) Uani 1 1 d . . .
H29A H -0.1686 1.0317 0.5007 0.063 Uiso 1 1 calc R . .
H29B H -0.1055 0.9004 0.4708 0.063 Uiso 1 1 calc R . .
H29C H -0.2505 0.9486 0.5485 0.063 Uiso 1 1 calc R . .
C30 C -0.3922(3) 1.1051(3) 0.4458(2) 0.0417(8) Uani 1 1 d . . .
H30A H -0.4556 1.0936 0.504 0.062 Uiso 1 1 calc R . .
H30B H -0.4381 1.1231 0.3989 0.062 Uiso 1 1 calc R . .
H30C H -0.3642 1.1682 0.4518 0.062 Uiso 1 1 calc R . .
C31 C -0.2639(3) 1.0327(3) 0.2315(2) 0.0318(7) Uani 1 1 d . . .
H31 H -0.3254 1.1135 0.2476 0.038 Uiso 1 1 calc R . .
C32 C -0.3556(3) 0.9617(3) 0.2489(2) 0.0395(8) Uani 1 1 d . . .
H32A H -0.4144 0.988 0.2095 0.059 Uiso 1 1 calc R . .
H32B H -0.4131 0.9704 0.3127 0.059 Uiso 1 1 calc R . .
H32C H -0.298 0.8814 0.2358 0.059 Uiso 1 1 calc R . .
C33 C -0.1831(4) 1.0288(3) 0.1307(2) 0.0430(8) Uani 1 1 d . . .
H33A H -0.1233 0.9501 0.1123 0.064 Uiso 1 1 calc R . .
H33B H -0.1268 1.0763 0.1201 0.064 Uiso 1 1 calc R . .
H33C H -0.2471 1.0576 0.0949 0.064 Uiso 1 1 calc R . .
C34 C 0.4707(3) 0.4213(3) 0.2052(2) 0.0344(7) Uani 1 1 d . A .
H34 H 0.5283 0.3419 0.1821 0.041 Uiso 1 1 calc R . .
C35 C 0.5195(4) 0.5048(3) 0.1362(3) 0.0489(9) Uani 1 1 d . . .
H35A H 0.4634 0.583 0.158 0.073 Uiso 1 1 calc R A .
H35B H 0.5103 0.4943 0.0775 0.073 Uiso 1 1 calc R . .
H35C H 0.6161 0.4906 0.1289 0.073 Uiso 1 1 calc R . .
C36 C 0.4894(4) 0.4353(3) 0.2957(3) 0.0485(9) Uani 1 1 d . . .
H36A H 0.5827 0.434 0.2851 0.073 Uiso 1 1 calc R A .
H36B H 0.4752 0.3729 0.3362 0.073 Uiso 1 1 calc R . .
H36C H 0.4225 0.5082 0.324 0.073 Uiso 1 1 calc R . .
C37 C 0.2430(4) 0.3484(3) 0.3093(3) 0.0460(9) Uani 1 1 d . A 1
H37 H 0.2688 0.3666 0.3602 0.055 Uiso 1 1 calc R A 1
C38 C 0.0922(4) 0.3740(3) 0.3478(3) 0.0536(10) Uani 1 1 d . A 1
H38A H 0.0584 0.3559 0.3025 0.08 Uiso 1 1 calc R A 1
H38B H 0.0453 0.455 0.3642 0.08 Uiso 1 1 calc R A 1
H38C H 0.0736 0.328 0.4022 0.08 Uiso 1 1 calc R A 1
C39 C 0.3275(4) 0.2212(3) 0.2901(3) 0.0515(10) Uani 1 1 d . A 1
H39A H 0.3132 0.1788 0.347 0.077 Uiso 1 1 calc R A 1
H39B H 0.4252 0.2103 0.2639 0.077 Uiso 1 1 calc R A 1
H39C H 0.2979 0.1932 0.2471 0.077 Uiso 1 1 calc R A 1
C40 C 0.2969(4) 0.4003(3) 0.1069(2) 0.0372(8) Uani 1 1 d . A .
H40 H 0.3084 0.4634 0.064 0.045 Uiso 1 1 calc R . .
C41 C 0.1593(4) 0.3930(3) 0.1104(3) 0.0607(11) Uani 1 1 d . . .
H41A H 0.1553 0.3932 0.0484 0.091 Uiso 1 1 calc R A .
H41B H 0.0835 0.4585 0.1444 0.091 Uiso 1 1 calc R . .
H41C H 0.1513 0.3225 0.1407 0.091 Uiso 1 1 calc R . .
C42 C 0.4162(4) 0.2920(3) 0.0622(2) 0.0513(10) Uani 1 1 d . . .
H42A H 0.4047 0.2253 0.0977 0.077 Uiso 1 1 calc R A .
H42B H 0.5035 0.2974 0.0601 0.077 Uiso 1 1 calc R . .
H42C H 0.4163 0.2842 0.0002 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.02060(19) 0.0220(2) 0.0261(2) 0.00080(15) -0.00693(15) -0.00759(15)
Ni2 0.0247(2) 0.0224(2) 0.0242(2) -0.00066(15) -0.00635(16) -0.00654(16)
P1 0.0236(4) 0.0218(4) 0.0268(4) 0.0001(3) -0.0110(3) -0.0070(3)
P2 0.0267(4) 0.0229(4) 0.0284(4) 0.0000(3) -0.0019(3) -0.0085(3)
C1 0.0212(14) 0.0261(15) 0.0267(15) -0.0025(12) -0.0067(12) -0.0047(12)
C2 0.0218(15) 0.0262(15) 0.0271(15) -0.0030(12) -0.0057(12) -0.0029(12)
C3 0.0332(17) 0.0295(17) 0.0266(16) -0.0027(13) -0.0073(13) -0.0039(14)
C4 0.0313(17) 0.0343(18) 0.0336(17) -0.0064(14) -0.0150(14) -0.0028(14)
C5 0.0266(16) 0.0318(17) 0.0399(18) -0.0058(14) -0.0118(14) -0.0091(14)
C6 0.0238(15) 0.0273(16) 0.0331(16) -0.0038(13) -0.0105(13) -0.0080(13)
C7 0.0266(15) 0.0293(16) 0.0295(16) -0.0022(12) -0.0071(13) -0.0130(13)
C8 0.0372(19) 0.047(2) 0.0422(19) 0.0020(16) -0.0135(16) -0.0248(17)
C9 0.043(2) 0.054(2) 0.042(2) 0.0022(17) -0.0060(17) -0.0338(18)
C10 0.043(2) 0.041(2) 0.0320(17) 0.0039(14) -0.0077(15) -0.0230(16)
C11 0.0315(17) 0.0325(17) 0.0303(16) 0.0005(13) -0.0080(13) -0.0141(14)
C12 0.0266(15) 0.0249(15) 0.0299(16) -0.0035(12) -0.0060(13) -0.0106(13)
C13 0.0302(16) 0.0216(14) 0.0250(15) 0.0009(12) -0.0097(12) -0.0092(12)
C14 0.0317(17) 0.0279(16) 0.0323(17) -0.0018(13) -0.0076(14) -0.0087(14)
C15 0.0413(19) 0.0338(18) 0.0267(16) 0.0003(13) -0.0058(14) -0.0094(15)
C16 0.055(2) 0.049(2) 0.0310(18) -0.0007(16) -0.0172(17) -0.0197(18)
C17 0.0379(19) 0.044(2) 0.0415(19) -0.0030(16) -0.0194(16) -0.0167(16)
C18 0.0292(16) 0.0258(16) 0.0332(16) -0.0033(13) -0.0112(13) -0.0111(13)
C19 0.0252(15) 0.0218(15) 0.0388(17) -0.0011(13) -0.0103(13) -0.0071(12)
C20 0.0302(17) 0.0344(18) 0.049(2) -0.0041(15) -0.0150(15) -0.0146(14)
C21 0.0265(17) 0.0345(19) 0.060(2) 0.0018(16) -0.0076(16) -0.0155(15)
C22 0.0287(17) 0.0317(18) 0.0429(19) 0.0051(15) -0.0013(15) -0.0116(14)
C23 0.0275(16) 0.0254(16) 0.0349(17) -0.0012(13) -0.0060(13) -0.0065(13)
C24 0.0222(14) 0.0200(14) 0.0319(16) 0.0009(12) -0.0077(12) -0.0048(12)
C25 0.0342(17) 0.0287(16) 0.0381(18) 0.0008(13) -0.0138(14) -0.0131(14)
C26 0.041(2) 0.0340(18) 0.058(2) -0.0031(16) -0.0259(18) -0.0144(16)
C27 0.054(2) 0.0272(17) 0.050(2) 0.0050(15) -0.0226(18) -0.0166(16)
C28 0.0261(16) 0.0269(16) 0.0316(16) 0.0007(13) -0.0070(13) -0.0080(13)
C29 0.048(2) 0.047(2) 0.0281(17) 0.0028(15) -0.0124(16) -0.0147(17)
C30 0.0346(18) 0.040(2) 0.0404(19) -0.0100(16) -0.0022(15) -0.0080(16)
C31 0.0337(17) 0.0284(16) 0.0382(18) 0.0031(13) -0.0209(15) -0.0090(14)
C32 0.0351(18) 0.0355(19) 0.056(2) 0.0017(16) -0.0274(17) -0.0108(15)
C33 0.052(2) 0.047(2) 0.0393(19) 0.0079(16) -0.0294(17) -0.0166(18)
C34 0.0269(16) 0.0289(17) 0.0404(18) -0.0060(14) -0.0042(14) -0.0059(14)
C35 0.0306(19) 0.050(2) 0.059(2) -0.0025(18) 0.0013(17) -0.0196(17)
C36 0.041(2) 0.044(2) 0.057(2) -0.0073(18) -0.0237(18) -0.0018(17)
C37 0.040(2) 0.037(2) 0.049(2) 0.0090(16) -0.0015(17) -0.0134(16)
C38 0.044(2) 0.043(2) 0.059(2) 0.0037(18) 0.0074(19) -0.0197(18)
C39 0.045(2) 0.0297(19) 0.066(3) 0.0123(17) -0.0059(19) -0.0102(17)
C40 0.049(2) 0.0287(17) 0.0349(18) -0.0042(14) -0.0115(16) -0.0152(16)
C41 0.060(3) 0.056(3) 0.077(3) -0.021(2) -0.031(2) -0.018(2)
C42 0.060(3) 0.044(2) 0.042(2) -0.0131(17) -0.0023(18) -0.0176(19)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.974(3) . ?
Ni1 C12 1.975(3) . ?
Ni1 C24 1.993(3) . ?
Ni1 P1 2.2581(8) . ?
Ni1 C13 2.306(3) . ?
Ni1 Ni2 2.3521(6) . ?
Ni2 C13 1.915(3) . ?
Ni2 C1 1.941(3) . ?
Ni2 P2 2.1897(9) . ?
Ni2 C2 2.388(3) . ?
P1 C28 1.852(3) . ?
P1 C31 1.857(3) . ?
P1 C25 1.860(3) . ?
P2 C34 1.845(3) . ?
P2 C37 1.847(3) . ?
P2 C40 1.849(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.432(4) . ?
C2 C3 1.403(4) . ?
C2 H2 0.95 . ?
C3 C4 1.371(4) . ?
C3 H3 0.95 . ?
C4 C5 1.397(4) . ?
C4 H4 0.95 . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 C7 1.469(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.95 . ?
C9 C10 1.383(5) . ?
C9 H9 0.95 . ?
C10 C11 1.386(4) . ?
C10 H10 0.95 . ?
C11 C12 1.400(4) . ?
C11 H11 0.95 . ?
C13 C14 1.406(4) . ?
C13 C18 1.414(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.95 . ?
C15 C16 1.386(5) . ?
C15 H15 0.95 . ?
C16 C17 1.376(5) . ?
C16 H16 0.95 . ?
C17 C18 1.394(4) . ?
C17 H17 0.95 . ?
C18 C19 1.483(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.411(4) . ?
C20 C21 1.385(5) . ?
C20 H20 0.95 . ?
C21 C22 1.377(5) . ?
C21 H21 0.95 . ?
C22 C23 1.391(4) . ?
C22 H22 0.95 . ?
C23 C24 1.400(4) . ?
C23 H23 0.95 . ?
C25 C27 1.526(4) . ?
C25 C26 1.536(4) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.534(4) . ?
C28 C30 1.537(4) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C33 1.525(4) . ?
C31 C32 1.530(4) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C36 1.527(4) . ?
C34 C35 1.533(5) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.489(5) . ?
C37 C39 1.536(5) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.536(5) . ?
C40 C42 1.539(5) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C12 83.12(12) . . ?
C1 Ni1 C24 96.04(12) . . ?
C12 Ni1 C24 170.23(12) . . ?
C1 Ni1 P1 123.97(8) . . ?
C12 Ni1 P1 93.61(9) . . ?
C24 Ni1 P1 94.91(8) . . ?
C1 Ni1 C13 98.47(11) . . ?
C12 Ni1 C13 89.45(11) . . ?
C24 Ni1 C13 81.04(11) . . ?
P1 Ni1 C13 137.52(7) . . ?
C1 Ni1 Ni2 52.42(8) . . ?
C12 Ni1 Ni2 97.33(9) . . ?
C24 Ni1 Ni2 74.73(8) . . ?
P1 Ni1 Ni2 167.72(3) . . ?
C13 Ni1 Ni2 48.53(7) . . ?
C13 Ni2 C1 114.87(12) . . ?
C13 Ni2 P2 100.48(9) . . ?
C1 Ni2 P2 140.33(9) . . ?
C13 Ni2 Ni1 64.49(8) . . ?
C1 Ni2 Ni1 53.73(8) . . ?
P2 Ni2 Ni1 164.95(3) . . ?
C13 Ni2 C2 144.19(11) . . ?
C1 Ni2 C2 36.19(11) . . ?
P2 Ni2 C2 114.75(7) . . ?
Ni1 Ni2 C2 80.11(7) . . ?
C28 P1 C31 102.69(14) . . ?
C28 P1 C25 109.53(14) . . ?
C31 P1 C25 103.06(14) . . ?
C28 P1 Ni1 112.11(10) . . ?
C31 P1 Ni1 114.83(10) . . ?
C25 P1 Ni1 113.72(10) . . ?
C34 P2 C37 104.20(16) . . ?
C34 P2 C40 103.92(15) . . ?
C37 P2 C40 111.10(17) . . ?
C34 P2 Ni2 108.99(10) . . ?
C37 P2 Ni2 110.37(12) . . ?
C40 P2 Ni2 117.24(11) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 Ni2 89.45(19) . . ?
C6 C1 Ni2 118.1(2) . . ?
C2 C1 Ni1 127.9(2) . . ?
C6 C1 Ni1 113.6(2) . . ?
Ni2 C1 Ni1 73.85(10) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 Ni2 132.1(2) . . ?
C1 C2 Ni2 54.36(15) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
Ni2 C2 H2 84.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 126.2(3) . . ?
C1 C6 C7 113.7(2) . . ?
C8 C7 C12 121.3(3) . . ?
C8 C7 C6 124.7(3) . . ?
C12 C7 C6 113.9(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119 . . ?
C12 C11 H11 119 . . ?
C11 C12 C7 116.6(3) . . ?
C11 C12 Ni1 128.6(2) . . ?
C7 C12 Ni1 114.6(2) . . ?
C14 C13 C18 117.2(3) . . ?
C14 C13 Ni2 123.7(2) . . ?
C18 C13 Ni2 118.1(2) . . ?
C14 C13 Ni1 121.2(2) . . ?
C18 C13 Ni1 91.61(18) . . ?
Ni2 C13 Ni1 66.98(9) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 C19 123.7(3) . . ?
C13 C18 C19 115.7(3) . . ?
C20 C19 C24 121.7(3) . . ?
C20 C19 C18 123.9(3) . . ?
C24 C19 C18 114.3(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 116.3(3) . . ?
C23 C24 Ni1 134.3(2) . . ?
C19 C24 Ni1 109.3(2) . . ?
C27 C25 C26 111.0(3) . . ?
C27 C25 P1 118.5(2) . . ?
C26 C25 P1 111.8(2) . . ?
C27 C25 H25 104.7 . . ?
C26 C25 H25 104.7 . . ?
P1 C25 H25 104.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.4(3) . . ?
C29 C28 P1 112.8(2) . . ?
C30 C28 P1 116.7(2) . . ?
C29 C28 H28 105.3 . . ?
C30 C28 H28 105.3 . . ?
P1 C28 H28 105.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.2(3) . . ?
C33 C31 P1 110.5(2) . . ?
C32 C31 P1 113.4(2) . . ?
C33 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
P1 C31 H31 107.5 . . ?
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 . . ?
C36 C34 C35 109.3(3) . . ?
C36 C34 P2 111.7(2) . . ?
C35 C34 P2 109.7(2) . . ?
C36 C34 H34 108.7 . . ?
C35 C34 H34 108.7 . . ?
P2 C34 H34 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 113.6(3) . . ?
C38 C37 P2 113.7(3) . . ?
C39 C37 P2 115.7(2) . . ?
C38 C37 H37 104 . . ?
C39 C37 H37 104 . . ?
P2 C37 H37 104 . . ?
C41 C40 C42 110.0(3) . . ?
C41 C40 P2 111.4(2) . . ?
C42 C40 P2 117.9(2) . . ?
C41 C40 H40 105.5 . . ?
C42 C40 H40 105.5 . . ?
P2 C40 H40 105.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
_geom_torsion_publ_flag
C1 Ni1 Ni2 C13 -158.17(14) . . . . ?
C12 Ni1 Ni2 C13 -82.73(13) . . . . ?
C24 Ni1 Ni2 C13 91.48(13) . . . . ?
P1 Ni1 Ni2 C13 124.58(16) . . . . ?
C12 Ni1 Ni2 C1 75.44(14) . . . . ?
C24 Ni1 Ni2 C1 -110.35(14) . . . . ?
P1 Ni1 Ni2 C1 -77.25(16) . . . . ?
C13 Ni1 Ni2 C1 158.17(14) . . . . ?
C1 Ni1 Ni2 P2 -161.35(15) . . . . ?
C12 Ni1 Ni2 P2 -85.91(14) . . . . ?
C24 Ni1 Ni2 P2 88.30(14) . . . . ?
P1 Ni1 Ni2 P2 121.40(15) . . . . ?
C13 Ni1 Ni2 P2 -3.18(14) . . . . ?
C1 Ni1 Ni2 C2 27.35(13) . . . . ?
C12 Ni1 Ni2 C2 102.79(11) . . . . ?
C24 Ni1 Ni2 C2 -83.01(11) . . . . ?
P1 Ni1 Ni2 C2 -49.90(15) . . . . ?
C13 Ni1 Ni2 C2 -174.49(12) . . . . ?
C1 Ni1 P1 C28 -55.07(15) . . . . ?
C12 Ni1 P1 C28 -139.19(13) . . . . ?
C24 Ni1 P1 C28 45.61(14) . . . . ?
C13 Ni1 P1 C28 127.68(15) . . . . ?
Ni2 Ni1 P1 C28 13.68(18) . . . . ?
C1 Ni1 P1 C31 -171.76(15) . . . . ?
C12 Ni1 P1 C31 104.12(14) . . . . ?
C24 Ni1 P1 C31 -71.09(14) . . . . ?
C13 Ni1 P1 C31 10.99(16) . . . . ?
Ni2 Ni1 P1 C31 -103.01(16) . . . . ?
C1 Ni1 P1 C25 69.87(15) . . . . ?
C12 Ni1 P1 C25 -14.26(14) . . . . ?
C24 Ni1 P1 C25 170.54(14) . . . . ?
C13 Ni1 P1 C25 -107.38(15) . . . . ?
Ni2 Ni1 P1 C25 138.61(15) . . . . ?
C13 Ni2 P2 C34 112.90(14) . . . . ?
C1 Ni2 P2 C34 -40.36(18) . . . . ?
Ni1 Ni2 P2 C34 115.82(15) . . . . ?
C2 Ni2 P2 C34 -73.62(14) . . . . ?
C13 Ni2 P2 C37 -133.24(16) . . . . ?
C1 Ni2 P2 C37 73.5(2) . . . . ?
Ni1 Ni2 P2 C37 -130.32(16) . . . . ?
C2 Ni2 P2 C37 40.24(16) . . . . ?
C13 Ni2 P2 C40 -4.70(15) . . . . ?
C1 Ni2 P2 C40 -157.96(18) . . . . ?
Ni1 Ni2 P2 C40 -1.77(18) . . . . ?
C2 Ni2 P2 C40 168.79(15) . . . . ?
C13 Ni2 C1 C2 151.68(17) . . . . ?
P2 Ni2 C1 C2 -57.5(2) . . . . ?
Ni1 Ni2 C1 C2 130.0(2) . . . . ?
C13 Ni2 C1 C6 -86.8(2) . . . . ?
P2 Ni2 C1 C6 64.0(3) . . . . ?
Ni1 Ni2 C1 C6 -108.5(2) . . . . ?
C2 Ni2 C1 C6 121.6(3) . . . . ?
C13 Ni2 C1 Ni1 21.71(14) . . . . ?
P2 Ni2 C1 Ni1 172.53(6) . . . . ?
C2 Ni2 C1 Ni1 -130.0(2) . . . . ?
C12 Ni1 C1 C2 179.0(3) . . . . ?
C24 Ni1 C1 C2 -10.8(3) . . . . ?
P1 Ni1 C1 C2 89.3(3) . . . . ?
C13 Ni1 C1 C2 -92.6(3) . . . . ?
Ni2 Ni1 C1 C2 -76.2(3) . . . . ?
C12 Ni1 C1 C6 9.3(2) . . . . ?
C24 Ni1 C1 C6 179.5(2) . . . . ?
P1 Ni1 C1 C6 -80.4(2) . . . . ?
C13 Ni1 C1 C6 97.7(2) . . . . ?
Ni2 Ni1 C1 C6 114.1(2) . . . . ?
C12 Ni1 C1 Ni2 -104.77(11) . . . . ?
C24 Ni1 C1 Ni2 65.44(11) . . . . ?
P1 Ni1 C1 Ni2 165.51(4) . . . . ?
C13 Ni1 C1 Ni2 -16.36(11) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
Ni2 C1 C2 C3 122.3(3) . . . . ?
Ni1 C1 C2 C3 -168.8(2) . . . . ?
C6 C1 C2 Ni2 -121.8(3) . . . . ?
Ni1 C1 C2 Ni2 68.9(2) . . . . ?
C13 Ni2 C2 C3 -148.9(3) . . . . ?
C1 Ni2 C2 C3 -101.5(4) . . . . ?
P2 Ni2 C2 C3 42.1(3) . . . . ?
Ni1 Ni2 C2 C3 -140.4(3) . . . . ?
C13 Ni2 C2 C1 -47.4(3) . . . . ?
P2 Ni2 C2 C1 143.63(16) . . . . ?
Ni1 Ni2 C2 C1 -38.85(16) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
Ni2 C2 C3 C4 68.3(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -178.0(3) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
Ni2 C1 C6 C5 -106.3(3) . . . . ?
Ni1 C1 C6 C5 170.1(2) . . . . ?
C2 C1 C6 C7 177.6(3) . . . . ?
Ni2 C1 C6 C7 72.1(3) . . . . ?
Ni1 C1 C6 C7 -11.5(3) . . . . ?
C5 C6 C7 C8 8.1(5) . . . . ?
C1 C6 C7 C8 -170.1(3) . . . . ?
C5 C6 C7 C12 -174.5(3) . . . . ?
C1 C6 C7 C12 7.3(4) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C9 177.7(3) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C12 2.7(5) . . . . ?
C10 C11 C12 C7 -3.6(4) . . . . ?
C10 C11 C12 Ni1 -178.8(2) . . . . ?
C8 C7 C12 C11 2.0(4) . . . . ?
C6 C7 C12 C11 -175.5(3) . . . . ?
C8 C7 C12 Ni1 177.9(2) . . . . ?
C6 C7 C12 Ni1 0.4(3) . . . . ?
C1 Ni1 C12 C11 170.0(3) . . . . ?
P1 Ni1 C12 C11 -66.2(3) . . . . ?
C13 Ni1 C12 C11 71.4(3) . . . . ?
Ni2 Ni1 C12 C11 119.4(3) . . . . ?
C1 Ni1 C12 C7 -5.3(2) . . . . ?
P1 Ni1 C12 C7 118.5(2) . . . . ?
C13 Ni1 C12 C7 -103.9(2) . . . . ?
Ni2 Ni1 C12 C7 -55.9(2) . . . . ?
C1 Ni2 C13 C14 93.8(3) . . . . ?
P2 Ni2 C13 C14 -67.7(2) . . . . ?
Ni1 Ni2 C13 C14 113.1(3) . . . . ?
C2 Ni2 C13 C14 122.5(3) . . . . ?
C1 Ni2 C13 C18 -98.2(2) . . . . ?
P2 Ni2 C13 C18 100.2(2) . . . . ?
Ni1 Ni2 C13 C18 -78.9(2) . . . . ?
C2 Ni2 C13 C18 -69.6(3) . . . . ?
C1 Ni2 C13 Ni1 -19.30(12) . . . . ?
P2 Ni2 C13 Ni1 179.16(4) . . . . ?
C2 Ni2 C13 Ni1 9.3(2) . . . . ?
C1 Ni1 C13 C14 -99.3(2) . . . . ?
C12 Ni1 C13 C14 -16.3(2) . . . . ?
C24 Ni1 C13 C14 165.9(3) . . . . ?
P1 Ni1 C13 C14 78.4(3) . . . . ?
Ni2 Ni1 C13 C14 -116.6(3) . . . . ?
C1 Ni1 C13 C18 137.30(19) . . . . ?
C12 Ni1 C13 C18 -139.75(19) . . . . ?
C24 Ni1 C13 C18 42.47(18) . . . . ?
P1 Ni1 C13 C18 -45.0(2) . . . . ?
Ni2 Ni1 C13 C18 120.0(2) . . . . ?
C1 Ni1 C13 Ni2 17.34(11) . . . . ?
C12 Ni1 C13 Ni2 100.29(11) . . . . ?
C24 Ni1 C13 Ni2 -77.49(10) . . . . ?
P1 Ni1 C13 Ni2 -164.97(5) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
Ni2 C13 C14 C15 167.1(2) . . . . ?
Ni1 C13 C14 C15 -111.3(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C16 C17 C18 C19 179.5(3) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
Ni2 C13 C18 C17 -168.1(2) . . . . ?
Ni1 C13 C18 C17 127.3(3) . . . . ?
C14 C13 C18 C19 -178.7(3) . . . . ?
Ni2 C13 C18 C19 12.6(3) . . . . ?
Ni1 C13 C18 C19 -52.1(2) . . . . ?
C17 C18 C19 C20 40.0(5) . . . . ?
C13 C18 C19 C20 -140.6(3) . . . . ?
C17 C18 C19 C24 -141.5(3) . . . . ?
C13 C18 C19 C24 37.9(4) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
C18 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C22 C23 C24 Ni1 173.2(2) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C18 C19 C24 C23 -177.0(3) . . . . ?
C20 C19 C24 Ni1 -174.1(2) . . . . ?
C18 C19 C24 Ni1 7.3(3) . . . . ?
C1 Ni1 C24 C23 59.7(3) . . . . ?
P1 Ni1 C24 C23 -65.3(3) . . . . ?
C13 Ni1 C24 C23 157.3(3) . . . . ?
Ni2 Ni1 C24 C23 108.0(3) . . . . ?
C1 Ni1 C24 C19 -125.7(2) . . . . ?
P1 Ni1 C24 C19 109.31(19) . . . . ?
C13 Ni1 C24 C19 -28.1(2) . . . . ?
Ni2 Ni1 C24 C19 -77.39(19) . . . . ?
C28 P1 C25 C27 -68.6(3) . . . . ?
C31 P1 C25 C27 40.1(3) . . . . ?
Ni1 P1 C25 C27 165.1(2) . . . . ?
C28 P1 C25 C26 62.5(3) . . . . ?
C31 P1 C25 C26 171.2(2) . . . . ?
Ni1 P1 C25 C26 -63.8(2) . . . . ?
C31 P1 C28 C29 -178.3(2) . . . . ?
C25 P1 C28 C29 -69.3(3) . . . . ?
Ni1 P1 C28 C29 57.9(2) . . . . ?
C31 P1 C28 C30 -49.0(3) . . . . ?
C25 P1 C28 C30 60.0(3) . . . . ?
Ni1 P1 C28 C30 -172.8(2) . . . . ?
C28 P1 C31 C33 -178.3(2) . . . . ?
C25 P1 C31 C33 67.9(3) . . . . ?
Ni1 P1 C31 C33 -56.3(2) . . . . ?
C28 P1 C31 C32 -54.0(3) . . . . ?
C25 P1 C31 C32 -167.8(2) . . . . ?
Ni1 P1 C31 C32 68.0(2) . . . . ?
C37 P2 C34 C36 -54.0(3) . . . . ?
C40 P2 C34 C36 -170.4(2) . . . . ?
Ni2 P2 C34 C36 63.9(2) . . . . ?
C37 P2 C34 C35 -175.3(2) . . . . ?
C40 P2 C34 C35 68.2(3) . . . . ?
Ni2 P2 C34 C35 -57.5(2) . . . . ?
C34 P2 C37 C38 165.1(3) . . . . ?
C40 P2 C37 C38 -83.6(3) . . . . ?
Ni2 P2 C37 C38 48.2(3) . . . . ?
C34 P2 C37 C39 -60.8(3) . . . . ?
C40 P2 C37 C39 50.5(3) . . . . ?
Ni2 P2 C37 C39 -177.7(3) . . . . ?
C34 P2 C40 C41 169.1(3) . . . . ?
C37 P2 C40 C41 57.6(3) . . . . ?
Ni2 P2 C40 C41 -70.6(3) . . . . ?
C34 P2 C40 C42 40.6(3) . . . . ?
C37 P2 C40 C42 -70.9(3) . . . . ?
Ni2 P2 C40 C42 160.9(2) . . . . ?