# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_jl054

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Xantphos Ni 3-Hexyne'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H42 Ni O P2'
_chemical_formula_sum            'C45 H42 Ni O P2'
_chemical_formula_weight         719.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6794(3)
_cell_length_b                   15.0260(3)
_cell_length_c                   17.7954(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2001(14)
_cell_angle_gamma                90.00
_cell_volume                     3652.08(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    6971
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      26.733

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
  The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
 algorithm (Fox & Holmes, 1966) which effectively corrects for
 absorption effects. High redundancy data were used in the scaling
 program hence the 'multi-scan' code word was used. No transmission
 coefficients are available from the program (only scale factors for each
 frame). The scale factors in the experimental table are calculated
 from the 'size' command in the SHELXL-97 input file. 
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29344
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7946
_reflns_number_gt                5629
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0131P)²+4.9015P] where P=(Fo²+2Fc²)/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_extinction_coef       ?
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.85625(2) 0.20587(2) 0.868413(16) 0.01412(8) Uani 1 1 d . . .
P1 P 0.77455(4) 0.20034(4) 0.76004(3) 0.01295(13) Uani 1 1 d . . .
P2 P 0.77645(4) 0.22037(4) 0.96993(3) 0.01452(13) Uani 1 1 d . . .
O1 O 0.60910(11) 0.22783(10) 0.85822(8) 0.0155(4) Uani 1 1 d . . .
C1 C 0.57739(17) 0.18100(15) 0.79384(12) 0.0151(5) Uani 1 1 d . . .
C2 C 0.64572(17) 0.16556(15) 0.74064(12) 0.0151(5) Uani 1 1 d . . .
C3 C 0.61244(18) 0.12063(17) 0.67525(13) 0.0200(5) Uani 1 1 d . . .
H3 H 0.6562 0.1098 0.6367 0.024 Uiso 1 1 calc R . .
C4 C 0.51599(19) 0.09164(17) 0.66614(14) 0.0238(6) Uani 1 1 d . . .
H4 H 0.4941 0.0625 0.6209 0.029 Uiso 1 1 calc R . .
C5 C 0.45148(18) 0.10492(17) 0.72248(14) 0.0230(6) Uani 1 1 d . . .
H5 H 0.3863 0.0832 0.7161 0.028 Uiso 1 1 calc R . .
C6 C 0.48103(17) 0.14970(16) 0.78820(14) 0.0190(5) Uani 1 1 d . . .
C7 C 0.41781(18) 0.16598(17) 0.85512(15) 0.0227(6) Uani 1 1 d . . .
C8 C 0.48523(18) 0.15505(16) 0.92614(14) 0.0200(5) Uani 1 1 d . . .
C9 C 0.58033(17) 0.18748(15) 0.92402(13) 0.0165(5) Uani 1 1 d . . .
C10 C 0.65110(17) 0.18081(15) 0.98284(13) 0.0168(5) Uani 1 1 d . . .
C11 C 0.62148(19) 0.14098(17) 1.04929(14) 0.0222(6) Uani 1 1 d . . .
H11 H 0.6670 0.1349 1.0913 0.027 Uiso 1 1 calc R . .
C12 C 0.5265(2) 0.11053(18) 1.05418(14) 0.0270(6) Uani 1 1 d . . .
H12 H 0.5072 0.0850 1.0999 0.032 Uiso 1 1 calc R . .
C13 C 0.45936(19) 0.11681(18) 0.99326(14) 0.0251(6) Uani 1 1 d . . .
H13 H 0.3948 0.0947 0.9974 0.030 Uiso 1 1 calc R . .
C14 C 0.3796(2) 0.26282(18) 0.85362(16) 0.0317(7) Uani 1 1 d . . .
H14A H 0.3360 0.2718 0.8087 0.038 Uiso 1 1 calc R . .
H14B H 0.4350 0.3040 0.8526 0.038 Uiso 1 1 calc R . .
H14C H 0.3435 0.2740 0.8987 0.038 Uiso 1 1 calc R . .
C15 C 0.33065(18) 0.1016(2) 0.85412(16) 0.0322(7) Uani 1 1 d . . .
H15A H 0.2894 0.1106 0.8080 0.039 Uiso 1 1 calc R . .
H15B H 0.2922 0.1128 0.8980 0.039 Uiso 1 1 calc R . .
H15C H 0.3548 0.0401 0.8558 0.039 Uiso 1 1 calc R . .
C16 C 0.77278(17) 0.31030(15) 0.71464(12) 0.0152(5) Uani 1 1 d . . .
C17 C 0.84926(17) 0.36921(16) 0.73233(13) 0.0176(5) Uani 1 1 d . . .
H17 H 0.8959 0.3555 0.7722 0.021 Uiso 1 1 calc R . .
C18 C 0.85790(18) 0.44772(16) 0.69226(13) 0.0189(5) Uani 1 1 d . . .
H18 H 0.9109 0.4870 0.7044 0.023 Uiso 1 1 calc R . .
C19 C 0.79008(19) 0.46906(16) 0.63488(14) 0.0222(6) Uani 1 1 d . . .
H19 H 0.7972 0.5220 0.6065 0.027 Uiso 1 1 calc R . .
C20 C 0.7114(2) 0.41274(17) 0.61881(15) 0.0271(6) Uani 1 1 d . . .
H20 H 0.6632 0.4283 0.5806 0.033 Uiso 1 1 calc R . .
C21 C 0.70291(19) 0.33376(17) 0.65824(14) 0.0232(6) Uani 1 1 d . . .
H21 H 0.6490 0.2954 0.6467 0.028 Uiso 1 1 calc R . .
C22 C 0.83323(16) 0.13172(16) 0.68913(12) 0.0149(5) Uani 1 1 d . . .
C23 C 0.84287(19) 0.04083(17) 0.70354(14) 0.0234(6) Uani 1 1 d . . .
H23 H 0.8186 0.0168 0.7482 0.028 Uiso 1 1 calc R . .
C24 C 0.8874(2) -0.01487(19) 0.65369(16) 0.0312(7) Uani 1 1 d . . .
H24 H 0.8917 -0.0769 0.6635 0.037 Uiso 1 1 calc R . .
C25 C 0.9253(2) 0.0198(2) 0.58989(16) 0.0360(7) Uani 1 1 d . . .
H25 H 0.9564 -0.0182 0.5559 0.043 Uiso 1 1 calc R . .
C26 C 0.9182(2) 0.1102(2) 0.57533(15) 0.0372(7) Uani 1 1 d . . .
H26 H 0.9453 0.1341 0.5317 0.045 Uiso 1 1 calc R . .
C27 C 0.87148(19) 0.16605(19) 0.62454(13) 0.0250(6) Uani 1 1 d . . .
H27 H 0.8658 0.2278 0.6138 0.030 Uiso 1 1 calc R . .
C28 C 0.76826(18) 0.33396(16) 1.00731(13) 0.0190(5) Uani 1 1 d . . .
C29 C 0.82961(19) 0.39970(17) 0.98079(14) 0.0243(6) Uani 1 1 d . . .
H29 H 0.8723 0.3860 0.9421 0.029 Uiso 1 1 calc R . .
C30 C 0.8285(2) 0.48524(18) 1.01086(16) 0.0331(7) Uani 1 1 d . . .
H30 H 0.8709 0.5296 0.9928 0.040 Uiso 1 1 calc R . .
C31 C 0.7661(2) 0.50603(19) 1.06682(17) 0.0378(7) Uani 1 1 d . . .
H31 H 0.7660 0.5644 1.0874 0.045 Uiso 1 1 calc R . .
C32 C 0.7041(2) 0.44213(19) 1.09264(17) 0.0355(7) Uani 1 1 d . . .
H32 H 0.6606 0.4565 1.1307 0.043 Uiso 1 1 calc R . .
C33 C 0.7051(2) 0.35672(17) 1.06300(15) 0.0266(6) Uani 1 1 d . . .
H33 H 0.6621 0.3130 1.0810 0.032 Uiso 1 1 calc R . .
C34 C 0.84163(17) 0.15931(16) 1.04680(13) 0.0160(5) Uani 1 1 d . . .
C35 C 0.87293(19) 0.19412(18) 1.11651(13) 0.0246(6) Uani 1 1 d . . .
H35 H 0.8563 0.2535 1.1290 0.029 Uiso 1 1 calc R . .
C36 C 0.9281(2) 0.1430(2) 1.16766(15) 0.0332(7) Uani 1 1 d . . .
H36 H 0.9504 0.1683 1.2145 0.040 Uiso 1 1 calc R . .
C37 C 0.9514(2) 0.0559(2) 1.15178(15) 0.0319(7) Uani 1 1 d . . .
H37 H 0.9885 0.0211 1.1876 0.038 Uiso 1 1 calc R . .
C38 C 0.9201(2) 0.02010(19) 1.08350(16) 0.0342(7) Uani 1 1 d . . .
H38 H 0.9350 -0.0400 1.0721 0.041 Uiso 1 1 calc R . .
C39 C 0.8670(2) 0.07171(17) 1.03130(15) 0.0292(7) Uani 1 1 d . . .
H39 H 0.8473 0.0468 0.9838 0.035 Uiso 1 1 calc R . .
C40 C 1.1504(2) 0.2563(2) 0.97057(16) 0.0337(7) Uani 1 1 d . . .
H40A H 1.1852 0.2689 1.0190 0.040 Uiso 1 1 calc R . .
H40B H 1.1582 0.3065 0.9363 0.040 Uiso 1 1 calc R . .
H40C H 1.1775 0.2024 0.9487 0.040 Uiso 1 1 calc R . .
C41 C 1.04320(18) 0.2424(2) 0.98232(14) 0.0277(6) Uani 1 1 d . . .
H41A H 1.0359 0.1926 1.0179 0.033 Uiso 1 1 calc R . .
H41B H 1.0165 0.2966 1.0053 0.033 Uiso 1 1 calc R . .
C42 C 0.98517(17) 0.22244(17) 0.91051(13) 0.0199(5) Uani 1 1 d . . .
C43 C 0.98903(17) 0.20414(18) 0.84138(13) 0.0225(6) Uani 1 1 d . . .
C44 C 1.0570(2) 0.1882(2) 0.77932(15) 0.0403(8) Uani 1 1 d . . .
H44A H 1.1093 0.1467 0.7976 0.048 Uiso 1 1 calc R . .
H44B H 1.0200 0.1592 0.7366 0.048 Uiso 1 1 calc R . .
C45 C 1.1034(3) 0.2715(3) 0.75171(19) 0.0633(12) Uani 1 1 d . . .
H45A H 1.1468 0.2566 0.7116 0.076 Uiso 1 1 calc R . .
H45B H 1.1414 0.2999 0.7934 0.076 Uiso 1 1 calc R . .
H45C H 1.0522 0.3123 0.7321 0.076 Uiso 1 1 calc R . .


_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 C42 1.894(2) . ?
Ni1 C43 1.905(2) . ?
Ni1 P2 2.1732(6) . ?
Ni1 P1 2.1758(6) . ?
P1 C16 1.839(2) . ?
P1 C22 1.847(2) . ?
P1 C2 1.852(2) . ?
P2 C34 1.836(2) . ?
P2 C28 1.838(2) . ?
P2 C10 1.841(2) . ?
O1 C1 1.393(3) . ?
O1 C9 1.395(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(3) . ?
C7 C8 1.531(3) . ?
C7 C15 1.535(3) . ?
C7 C14 1.546(4) . ?
C8 C13 1.389(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.405(3) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.392(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.389(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.393(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C39 1.393(3) . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.507(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.497(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.265(3) . ?
C43 C44 1.502(3) . ?
C44 C45 1.498(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
C42 Ni1 C43 38.89(10) . . ?
C42 Ni1 P2 99.09(7) . . ?
C43 Ni1 P2 137.87(7) . . ?
C42 Ni1 P1 140.94(8) . . ?
C43 Ni1 P1 103.03(7) . . ?
P2 Ni1 P1 118.92(3) . . ?
C16 P1 C22 101.36(10) . . ?
C16 P1 C2 100.52(10) . . ?
C22 P1 C2 99.23(10) . . ?
C16 P1 Ni1 110.41(8) . . ?
C22 P1 Ni1 113.93(7) . . ?
C2 P1 Ni1 127.75(7) . . ?
C34 P2 C28 103.37(11) . . ?
C34 P2 C10 99.36(11) . . ?
C28 P2 C10 100.29(11) . . ?
C34 P2 Ni1 108.88(8) . . ?
C28 P2 Ni1 115.96(8) . . ?
C10 P2 Ni1 125.86(8) . . ?
C1 O1 C9 112.42(17) . . ?
C2 C1 O1 117.1(2) . . ?
C2 C1 C6 124.3(2) . . ?
O1 C1 C6 118.6(2) . . ?
C1 C2 C3 116.6(2) . . ?
C1 C2 P1 119.75(17) . . ?
C3 C2 P1 123.58(18) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 116.9(2) . . ?
C5 C6 C7 125.6(2) . . ?
C1 C6 C7 117.5(2) . . ?
C6 C7 C8 106.54(19) . . ?
C6 C7 C15 111.3(2) . . ?
C8 C7 C15 111.9(2) . . ?
C6 C7 C14 110.0(2) . . ?
C8 C7 C14 107.6(2) . . ?
C15 C7 C14 109.4(2) . . ?
C13 C8 C9 116.8(2) . . ?
C13 C8 C7 125.7(2) . . ?
C9 C8 C7 117.4(2) . . ?
C10 C9 C8 124.6(2) . . ?
C10 C9 O1 116.5(2) . . ?
C8 C9 O1 118.9(2) . . ?
C9 C10 C11 116.3(2) . . ?
C9 C10 P2 119.83(17) . . ?
C11 C10 P2 123.84(19) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.6(2) . . ?
C21 C16 P1 122.41(18) . . ?
C17 C16 P1 118.71(17) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 118.7(2) . . ?
C27 C22 P1 123.79(19) . . ?
C23 C22 P1 117.47(18) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.2(3) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C33 C28 C29 118.4(2) . . ?
C33 C28 P2 122.57(19) . . ?
C29 C28 P2 119.02(19) . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C35 C34 C39 117.7(2) . . ?
C35 C34 P2 126.07(19) . . ?
C39 C34 P2 116.15(18) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 121.6(2) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C40 112.5(2) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C41 145.6(2) . . ?
C43 C42 Ni1 71.04(15) . . ?
C41 C42 Ni1 143.32(18) . . ?
C42 C43 C44 144.2(2) . . ?
C42 C43 Ni1 70.07(15) . . ?
C44 C43 Ni1 145.69(19) . . ?
C45 C44 C43 113.5(3) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C42 Ni1 P1 C16 -67.50(15) . . . . ?
C43 Ni1 P1 C16 -78.12(12) . . . . ?
P2 Ni1 P1 C16 97.82(8) . . . . ?
C42 Ni1 P1 C22 45.75(16) . . . . ?
C43 Ni1 P1 C22 35.14(12) . . . . ?
P2 Ni1 P1 C22 -148.92(9) . . . . ?
C42 Ni1 P1 C2 170.19(16) . . . . ?
C43 Ni1 P1 C2 159.57(13) . . . . ?
P2 Ni1 P1 C2 -24.49(10) . . . . ?
C42 Ni1 P2 C34 -43.04(11) . . . . ?
C43 Ni1 P2 C34 -39.64(15) . . . . ?
P1 Ni1 P2 C34 146.26(8) . . . . ?
C42 Ni1 P2 C28 72.96(12) . . . . ?
C43 Ni1 P2 C28 76.36(16) . . . . ?
P1 Ni1 P2 C28 -97.74(9) . . . . ?
C42 Ni1 P2 C10 -160.38(12) . . . . ?
C43 Ni1 P2 C10 -156.98(15) . . . . ?
P1 Ni1 P2 C10 28.92(10) . . . . ?
C9 O1 C1 C2 -132.8(2) . . . . ?
C9 O1 C1 C6 44.7(3) . . . . ?
O1 C1 C2 C3 -178.3(2) . . . . ?
C6 C1 C2 C3 4.4(3) . . . . ?
O1 C1 C2 P1 4.0(3) . . . . ?
C6 C1 C2 P1 -173.33(18) . . . . ?
C16 P1 C2 C1 -94.45(19) . . . . ?
C22 P1 C2 C1 162.08(19) . . . . ?
Ni1 P1 C2 C1 31.9(2) . . . . ?
C16 P1 C2 C3 88.0(2) . . . . ?
C22 P1 C2 C3 -15.5(2) . . . . ?
Ni1 P1 C2 C3 -145.68(17) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
P1 C2 C3 C4 176.10(19) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C2 C1 C6 C5 -4.0(3) . . . . ?
O1 C1 C6 C5 178.7(2) . . . . ?
C2 C1 C6 C7 174.9(2) . . . . ?
O1 C1 C6 C7 -2.4(3) . . . . ?
C5 C6 C7 C8 141.5(2) . . . . ?
C1 C6 C7 C8 -37.2(3) . . . . ?
C5 C6 C7 C15 19.3(3) . . . . ?
C1 C6 C7 C15 -159.5(2) . . . . ?
C5 C6 C7 C14 -102.1(3) . . . . ?
C1 C6 C7 C14 79.1(3) . . . . ?
C6 C7 C8 C13 -142.7(2) . . . . ?
C15 C7 C8 C13 -20.9(4) . . . . ?
C14 C7 C8 C13 99.3(3) . . . . ?
C6 C7 C8 C9 38.5(3) . . . . ?
C15 C7 C8 C9 160.3(2) . . . . ?
C14 C7 C8 C9 -79.5(3) . . . . ?
C13 C8 C9 C10 2.8(4) . . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
C13 C8 C9 O1 -178.9(2) . . . . ?
C7 C8 C9 O1 0.0(3) . . . . ?
C1 O1 C9 C10 135.0(2) . . . . ?
C1 O1 C9 C8 -43.5(3) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
O1 C9 C10 C11 179.3(2) . . . . ?
C8 C9 C10 P2 176.05(19) . . . . ?
O1 C9 C10 P2 -2.3(3) . . . . ?
C34 P2 C10 C9 -160.22(19) . . . . ?
C28 P2 C10 C9 94.2(2) . . . . ?
Ni1 P2 C10 C9 -38.6(2) . . . . ?
C34 P2 C10 C11 18.0(2) . . . . ?
C28 P2 C10 C11 -87.6(2) . . . . ?
Ni1 P2 C10 C11 139.58(18) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
P2 C10 C11 C12 -178.2(2) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C8 -1.0(4) . . . . ?
C9 C8 C13 C12 -1.0(4) . . . . ?
C7 C8 C13 C12 -179.9(2) . . . . ?
C22 P1 C16 C21 79.6(2) . . . . ?
C2 P1 C16 C21 -22.2(2) . . . . ?
Ni1 P1 C16 C21 -159.35(18) . . . . ?
C22 P1 C16 C17 -94.33(19) . . . . ?
C2 P1 C16 C17 163.92(18) . . . . ?
Ni1 P1 C16 C17 26.7(2) . . . . ?
C21 C16 C17 C18 -2.8(4) . . . . ?
P1 C16 C17 C18 171.31(18) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C18 C19 C20 C21 -2.4(4) . . . . ?
C19 C20 C21 C16 0.4(4) . . . . ?
C17 C16 C21 C20 2.3(4) . . . . ?
P1 C16 C21 C20 -171.7(2) . . . . ?
C16 P1 C22 C27 5.7(2) . . . . ?
C2 P1 C22 C27 108.5(2) . . . . ?
Ni1 P1 C22 C27 -112.9(2) . . . . ?
C16 P1 C22 C23 -177.10(19) . . . . ?
C2 P1 C22 C23 -74.3(2) . . . . ?
Ni1 P1 C22 C23 64.3(2) . . . . ?
C27 C22 C23 C24 -1.7(4) . . . . ?
P1 C22 C23 C24 -179.0(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C23 C22 C27 C26 0.2(4) . . . . ?
P1 C22 C27 C26 177.4(2) . . . . ?
C25 C26 C27 C22 1.1(4) . . . . ?
C34 P2 C28 C33 -73.2(2) . . . . ?
C10 P2 C28 C33 29.1(2) . . . . ?
Ni1 P2 C28 C33 167.77(18) . . . . ?
C34 P2 C28 C29 104.8(2) . . . . ?
C10 P2 C28 C29 -152.9(2) . . . . ?
Ni1 P2 C28 C29 -14.3(2) . . . . ?
C33 C28 C29 C30 1.3(4) . . . . ?
P2 C28 C29 C30 -176.7(2) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C29 C28 C33 C32 -1.1(4) . . . . ?
P2 C28 C33 C32 176.9(2) . . . . ?
C28 P2 C34 C35 1.7(2) . . . . ?
C10 P2 C34 C35 -101.3(2) . . . . ?
Ni1 P2 C34 C35 125.5(2) . . . . ?
C28 P2 C34 C39 -174.0(2) . . . . ?
C10 P2 C34 C39 83.0(2) . . . . ?
Ni1 P2 C34 C39 -50.2(2) . . . . ?
C39 C34 C35 C36 0.7(4) . . . . ?
P2 C34 C35 C36 -174.9(2) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C34 -1.7(5) . . . . ?
C35 C34 C39 C38 1.0(4) . . . . ?
P2 C34 C39 C38 177.0(2) . . . . ?
C40 C41 C42 C43 9.3(6) . . . . ?
C40 C41 C42 Ni1 -173.2(3) . . . . ?
P2 Ni1 C42 C43 176.36(16) . . . . ?
P1 Ni1 C42 C43 -16.6(2) . . . . ?
C43 Ni1 C42 C41 -178.5(4) . . . . ?
P2 Ni1 C42 C41 -2.1(3) . . . . ?
P1 Ni1 C42 C41 164.9(3) . . . . ?
C41 C42 C43 C44 0.5(8) . . . . ?
Ni1 C42 C43 C44 -177.9(5) . . . . ?
C41 C42 C43 Ni1 178.4(5) . . . . ?
P2 Ni1 C43 C42 -5.4(2) . . . . ?
P1 Ni1 C43 C42 169.34(15) . . . . ?
C42 Ni1 C43 C44 177.9(5) . . . . ?
P2 Ni1 C43 C44 172.5(3) . . . . ?
P1 Ni1 C43 C44 -12.8(4) . . . . ?
C42 C43 C44 C45 -74.4(5) . . . . ?
Ni1 C43 C44 C45 109.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.094
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1026030'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jl069

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Xantphos Ni Dimethylfumarate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H40 Ni O5 P2, 0.5(C6 H6)'
_chemical_formula_sum            'C48 H43 Ni O5 P2'
_chemical_formula_weight         820.47

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8270(2)
_cell_length_b                   12.1552(2)
_cell_length_c                   14.8937(3)
_cell_angle_alpha                73.8372(9)
_cell_angle_beta                 84.9154(12)
_cell_angle_gamma                76.8383(11)
_cell_volume                     2001.73(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9038
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
 algorithm (Fox & Holmes, 1966) which effectively corrects for
 absorption effects. High redundancy data were used in the scaling
 program hence the 'multi-scan' code word was used. No transmission
 coefficients are available from the program (only scale factors for each
 frame). The scale factors in the experimental table are calculated
 from the 'size' command in the SHELXL input file. 
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17370
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_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         2.231
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9192
_reflns_number_gt                6950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+1.0199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9192
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.81334(2) 0.14206(2) 0.25395(2) 0.01916(8) Uani 1 1 d . . . . .
P1 P 0.69760(5) 0.26603(5) 0.14470(4) 0.01941(12) Uani 1 1 d . . . . .
P2 P 0.81724(5) -0.04212(5) 0.25994(4) 0.01939(12) Uani 1 1 d . . . . .
O1 O 0.71212(12) 0.05454(12) 0.08139(10) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.86528(13) -0.02071(14) 0.50261(11) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.71191(14) 0.13102(15) 0.46884(11) 0.0302(4) Uani 1 1 d . . . . .
O4 O 0.90625(17) 0.42975(15) 0.28141(13) 0.0401(4) Uani 1 1 d . . . . .
O5 O 1.03275(15) 0.27723(16) 0.24688(13) 0.0405(4) Uani 1 1 d . . . . .
C1 C 0.70494(18) 0.15155(18) 0.00452(15) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.68752(18) 0.25990(19) 0.02337(15) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.67526(19) 0.35829(19) -0.05462(16) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.6591 0.4347 -0.0455 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6865(2) 0.3449(2) -0.14460(16) 0.0282(5) Uani 1 1 d . . . . .
H4 H 0.6772 0.4124 -0.1965 0.034 Uiso 1 1 calc R U . . .
C5 C 0.71123(19) 0.2340(2) -0.15986(16) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.7219 0.2262 -0.2219 0.031 Uiso 1 1 calc R U . . .
C6 C 0.72051(18) 0.13438(19) -0.08479(15) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.7506(2) 0.0074(2) -0.09104(16) 0.0260(5) Uani 1 1 d . . . . .
C8 C 0.83387(19) -0.05973(18) -0.01175(15) 0.0224(5) Uani 1 1 d . . . . .
C9 C 0.80645(17) -0.03525(18) 0.07389(15) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.86783(18) -0.09266(18) 0.15506(15) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.96625(19) -0.17858(19) 0.14776(16) 0.0243(5) Uani 1 1 d . . . . .
H11 H 1.0104 -0.2211 0.2015 0.029 Uiso 1 1 calc R U . . .
C12 C 0.99997(19) -0.2022(2) 0.06208(16) 0.0265(5) Uani 1 1 d . . . . .
H12 H 1.0688 -0.2589 0.0575 0.032 Uiso 1 1 calc R U . . .
C13 C 0.93472(19) -0.14429(19) -0.01704(16) 0.0255(5) Uani 1 1 d . . . . .
H13 H 0.9587 -0.1622 -0.0749 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6387(2) -0.0418(2) -0.07401(18) 0.0321(5) Uani 1 1 d . . . . .
H14A H 0.6034 -0.0350 -0.0132 0.039 Uiso 1 1 calc R U . . .
H14B H 0.5839 0.0029 -0.1235 0.039 Uiso 1 1 calc R U . . .
H14C H 0.6580 -0.1244 -0.0745 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8048(2) -0.0038(2) -0.18590(17) 0.0362(6) Uani 1 1 d . . . . .
H15A H 0.7492 0.0402 -0.2351 0.043 Uiso 1 1 calc R U . . .
H15B H 0.8754 0.0280 -0.1976 0.043 Uiso 1 1 calc R U . . .
H15C H 0.8244 -0.0865 -0.1860 0.043 Uiso 1 1 calc R U . . .
C16 C 0.54775(18) 0.27640(18) 0.19049(16) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.5280(2) 0.2613(2) 0.28651(17) 0.0293(5) Uani 1 1 d . . . . .
H17 H 0.5919 0.2432 0.3264 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4160(2) 0.2726(2) 0.32395(18) 0.0368(6) Uani 1 1 d . . . . .
H18 H 0.4035 0.2625 0.3894 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3217(2) 0.2985(2) 0.26674(19) 0.0359(6) Uani 1 1 d . . . . .
H19 H 0.2449 0.3063 0.2927 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3408(2) 0.3128(2) 0.17169(19) 0.0337(6) Uani 1 1 d . . . . .
H20 H 0.2767 0.3304 0.1322 0.040 Uiso 1 1 calc R U . . .
C21 C 0.45272(19) 0.3017(2) 0.13347(17) 0.0279(5) Uani 1 1 d . . . . .
H21 H 0.4648 0.3115 0.0680 0.034 Uiso 1 1 calc R U . . .
C22 C 0.71567(18) 0.41826(18) 0.11970(15) 0.0211(4) Uani 1 1 d . . . . .
C23 C 0.82259(19) 0.4423(2) 0.08079(16) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.8833 0.3805 0.0706 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8403(2) 0.5556(2) 0.05723(17) 0.0311(5) Uani 1 1 d . . . . .
H24 H 0.9123 0.5716 0.0295 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7529(2) 0.6459(2) 0.07399(17) 0.0310(5) Uani 1 1 d . . . . .
H25 H 0.7658 0.7233 0.0595 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6473(2) 0.6228(2) 0.11180(17) 0.0306(5) Uani 1 1 d . . . . .
H26 H 0.5870 0.6849 0.1223 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6284(2) 0.50922(19) 0.13466(16) 0.0255(5) Uani 1 1 d . . . . .
H27 H 0.5554 0.4941 0.1606 0.031 Uiso 1 1 calc R U . . .
C28 C 0.67543(19) -0.08192(19) 0.28770(15) 0.0227(4) Uani 1 1 d . . . . .
C29 C 0.6077(2) -0.0403(2) 0.35726(17) 0.0289(5) Uani 1 1 d . . . . .
H29 H 0.6302 0.0162 0.3810 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5076(2) -0.0802(2) 0.39230(18) 0.0344(6) Uani 1 1 d . . . . .
H30 H 0.4627 -0.0521 0.4406 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4733(2) -0.1604(2) 0.35723(19) 0.0389(6) Uani 1 1 d . . . . .
H31 H 0.4050 -0.1882 0.3815 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5385(2) -0.2008(3) 0.28642(19) 0.0406(7) Uani 1 1 d . . . . .
H32 H 0.5140 -0.2553 0.2616 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6392(2) -0.1619(2) 0.25173(17) 0.0312(5) Uani 1 1 d . . . . .
H33 H 0.6837 -0.1900 0.2032 0.037 Uiso 1 1 calc R U . . .
C34 C 0.90567(19) -0.15878(19) 0.34973(15) 0.0237(5) Uani 1 1 d . . . . .
C35 C 0.8647(2) -0.2570(2) 0.40244(18) 0.0368(6) Uani 1 1 d . . . . .
H35 H 0.7894 -0.2657 0.3924 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9344(3) -0.3419(3) 0.4695(2) 0.0513(8) Uani 1 1 d . . . . .
H36 H 0.9055 -0.4076 0.5063 0.062 Uiso 1 1 calc R U . . .
C37 C 1.0448(3) -0.3321(2) 0.4832(2) 0.0464(7) Uani 1 1 d . . . . .
H37 H 1.0921 -0.3913 0.5287 0.056 Uiso 1 1 calc R U . . .
C38 C 1.0866(2) -0.2366(2) 0.43087(18) 0.0360(6) Uani 1 1 d . . . . .
H38 H 1.1633 -0.2302 0.4392 0.043 Uiso 1 1 calc R U . . .
C39 C 1.0160(2) -0.1492(2) 0.36572(16) 0.0273(5) Uani 1 1 d . . . . .
H39 H 1.0440 -0.0818 0.3316 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7962(2) -0.0811(2) 0.57625(17) 0.0362(6) Uani 1 1 d . . . . .
H40A H 0.8437 -0.1563 0.6096 0.043 Uiso 1 1 calc R U . . .
H40B H 0.7679 -0.0331 0.6199 0.043 Uiso 1 1 calc R U . . .
H40C H 0.7299 -0.0952 0.5492 0.043 Uiso 1 1 calc R U . . .
C41 C 0.81038(19) 0.0845(2) 0.45077(15) 0.0240(5) Uani 1 1 d . . . . .
C42 C 0.88434(19) 0.13270(19) 0.37149(15) 0.0229(5) Uani 1 1 d . . . . .
H42 H 0.9544 0.0855 0.3550 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8479(2) 0.25223(19) 0.32010(16) 0.0245(5) Uani 1 1 d . . . . .
H43 H 0.7679 0.2886 0.3134 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9387(2) 0.3168(2) 0.27801(17) 0.0304(5) Uani 1 1 d . . . . .
C45 C 0.9932(3) 0.4996(3) 0.2498(2) 0.0597(9) Uani 1 1 d . . . . .
H45A H 0.9615 0.5796 0.2549 0.072 Uiso 1 1 calc R U . . .
H45B H 1.0617 0.4650 0.2886 0.072 Uiso 1 1 calc R U . . .
H45C H 1.0152 0.5018 0.1844 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5243(17) 0.5028(7) 0.5791(8) 0.255(8) Uani 1 1 d . . . . .
H46 H 0.5289 0.4917 0.6445 0.306 Uiso 1 1 calc R U . . .
C47 C 0.4029(11) 0.5173(7) 0.5455(7) 0.196(5) Uani 1 1 d . . . . .
H47 H 0.3421 0.5460 0.5845 0.235 Uiso 1 1 calc R U . . .
C48 C 0.3675(14) 0.4968(13) 0.4713(15) 0.357(14) Uani 1 1 d . . . . .
H48 H 0.2951 0.4856 0.4566 0.429 Uiso 1 1 calc R U . . .


_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 C42 1.972(2) . ?
Ni1 C43 1.997(2) . ?
Ni1 P2 2.2056(6) . ?
Ni1 P1 2.2097(6) . ?
P1 C16 1.831(2) . ?
P1 C22 1.841(2) . ?
P1 C2 1.845(2) . ?
P2 C28 1.831(2) . ?
P2 C10 1.837(2) . ?
P2 C34 1.847(2) . ?
O1 C1 1.389(2) . ?
O1 C9 1.393(2) . ?
O2 C41 1.347(3) . ?
O2 C40 1.441(3) . ?
O3 C41 1.216(3) . ?
O4 C44 1.353(3) . ?
O4 C45 1.446(3) . ?
O5 C44 1.213(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.531(3) . ?
C7 C15 1.527(3) . ?
C7 C8 1.527(3) . ?
C7 C14 1.546(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.384(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 C33 1.391(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.383(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.472(3) . ?
C42 C43 1.427(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.467(3) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.42(2) 2_666 ?
C46 C47 1.518(16) . ?
C46 C47 2.028(16) 2_666 ?
C46 H46 0.9500 . ?
C47 C48 1.32(2) . ?
C47 C46 2.028(16) 2_666 ?
C47 H47 0.9500 . ?
C48 C46 1.42(2) 2_666 ?
C48 H48 0.9500 . ?

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
C42 Ni1 C43 42.14(9) . . ?
C42 Ni1 P2 104.10(7) . . ?
C43 Ni1 P2 146.20(7) . . ?
C42 Ni1 P1 141.15(7) . . ?
C43 Ni1 P1 100.37(7) . . ?
P2 Ni1 P1 112.11(2) . . ?
C16 P1 C22 102.51(10) . . ?
C16 P1 C2 103.78(10) . . ?
C22 P1 C2 98.43(10) . . ?
C16 P1 Ni1 108.16(7) . . ?
C22 P1 Ni1 113.44(7) . . ?
C2 P1 Ni1 127.58(7) . . ?
C28 P2 C10 103.58(10) . . ?
C28 P2 C34 100.09(10) . . ?
C10 P2 C34 100.48(10) . . ?
C28 P2 Ni1 113.51(7) . . ?
C10 P2 Ni1 118.10(7) . . ?
C34 P2 Ni1 118.43(7) . . ?
C1 O1 C9 112.32(15) . . ?
C41 O2 C40 115.76(18) . . ?
C44 O4 C45 115.7(2) . . ?
C2 C1 O1 116.47(19) . . ?
C2 C1 C6 124.5(2) . . ?
O1 C1 C6 118.93(19) . . ?
C1 C2 C3 116.3(2) . . ?
C1 C2 P1 119.25(16) . . ?
C3 C2 P1 124.11(17) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 117.1(2) . . ?
C5 C6 C7 126.0(2) . . ?
C1 C6 C7 116.87(19) . . ?
C15 C7 C8 111.57(19) . . ?
C15 C7 C6 112.47(19) . . ?
C8 C7 C6 105.64(18) . . ?
C15 C7 C14 108.9(2) . . ?
C8 C7 C14 109.16(18) . . ?
C6 C7 C14 108.98(19) . . ?
C9 C8 C13 116.7(2) . . ?
C9 C8 C7 116.92(19) . . ?
C13 C8 C7 126.3(2) . . ?
C8 C9 C10 124.9(2) . . ?
C8 C9 O1 119.20(19) . . ?
C10 C9 O1 115.91(18) . . ?
C9 C10 C11 116.7(2) . . ?
C9 C10 P2 117.06(16) . . ?
C11 C10 P2 126.07(17) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.8(2) . . ?
C21 C16 P1 122.95(17) . . ?
C17 C16 P1 118.24(17) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 119.1(2) . . ?
C27 C22 P1 123.32(16) . . ?
C23 C22 P1 117.54(16) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.2(2) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C33 118.8(2) . . ?
C29 C28 P2 117.06(17) . . ?
C33 C28 P2 123.59(17) . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C39 C34 C35 118.6(2) . . ?
C39 C34 P2 119.33(17) . . ?
C35 C34 P2 122.08(18) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.7(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 121.2(2) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 O2 122.8(2) . . ?
O3 C41 C42 125.8(2) . . ?
O2 C41 C42 111.39(19) . . ?
C43 C42 C41 118.2(2) . . ?
C43 C42 Ni1 69.86(13) . . ?
C41 C42 Ni1 108.87(14) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
Ni1 C42 H42 91.2 . . ?
C42 C43 C44 117.5(2) . . ?
C42 C43 Ni1 68.00(12) . . ?
C44 C43 Ni1 116.91(16) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.3 . . ?
Ni1 C43 H43 85.7 . . ?
O5 C44 O4 122.6(2) . . ?
O5 C44 C43 126.8(2) . . ?
O4 C44 C43 110.6(2) . . ?
O4 C45 H45A 109.5 . . ?
O4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C47 130.7(13) 2_666 . ?
C48 C46 C47 40.4(10) 2_666 2_666 ?
C47 C46 C47 91.8(7) . 2_666 ?
C48 C46 H46 114.7 2_666 . ?
C47 C46 H46 114.7 . . ?
C47 C46 H46 151.1 2_666 . ?
C48 C47 C46 131.0(11) . . ?
C48 C47 C46 44.4(8) . 2_666 ?
C46 C47 C46 88.2(7) . 2_666 ?
C48 C47 H47 114.5 . . ?
C46 C47 H47 114.5 . . ?
C46 C47 H47 154.0 2_666 . ?
C47 C48 C46 95.3(15) . 2_666 ?
C47 C48 H48 132.4 . . ?
C46 C48 H48 132.4 2_666 . ?

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
C9 O1 C1 C2 -132.51(19) . . . . ?
C9 O1 C1 C6 44.7(2) . . . . ?
O1 C1 C2 C3 -177.34(18) . . . . ?
C6 C1 C2 C3 5.6(3) . . . . ?
O1 C1 C2 P1 9.2(3) . . . . ?
C6 C1 C2 P1 -167.81(17) . . . . ?
C16 P1 C2 C1 -92.46(18) . . . . ?
C22 P1 C2 C1 162.36(17) . . . . ?
Ni1 P1 C2 C1 33.9(2) . . . . ?
C16 P1 C2 C3 94.6(2) . . . . ?
C22 P1 C2 C3 -10.6(2) . . . . ?
Ni1 P1 C2 C3 -138.97(16) . . . . ?
C1 C2 C3 C4 -3.3(3) . . . . ?
P1 C2 C3 C4 169.81(17) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 2.6(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C2 C1 C6 C5 -3.8(3) . . . . ?
O1 C1 C6 C5 179.25(18) . . . . ?
C2 C1 C6 C7 174.0(2) . . . . ?
O1 C1 C6 C7 -2.9(3) . . . . ?
C5 C6 C7 C15 16.8(3) . . . . ?
C1 C6 C7 C15 -160.8(2) . . . . ?
C5 C6 C7 C8 138.7(2) . . . . ?
C1 C6 C7 C8 -38.9(2) . . . . ?
C5 C6 C7 C14 -104.1(3) . . . . ?
C1 C6 C7 C14 78.3(2) . . . . ?
C15 C7 C8 C9 165.65(19) . . . . ?
C6 C7 C8 C9 43.1(2) . . . . ?
C14 C7 C8 C9 -73.9(2) . . . . ?
C15 C7 C8 C13 -14.9(3) . . . . ?
C6 C7 C8 C13 -137.4(2) . . . . ?
C14 C7 C8 C13 105.5(2) . . . . ?
C13 C8 C9 C10 -3.7(3) . . . . ?
C7 C8 C9 C10 175.81(19) . . . . ?
C13 C8 C9 O1 175.06(17) . . . . ?
C7 C8 C9 O1 -5.5(3) . . . . ?
C1 O1 C9 C8 -40.3(2) . . . . ?
C1 O1 C9 C10 138.56(18) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
O1 C9 C10 C11 -176.67(17) . . . . ?
C8 C9 C10 P2 178.39(16) . . . . ?
O1 C9 C10 P2 -0.4(2) . . . . ?
C28 P2 C10 C9 66.98(17) . . . . ?
C34 P2 C10 C9 170.16(16) . . . . ?
Ni1 P2 C10 C9 -59.48(17) . . . . ?
C28 P2 C10 C11 -117.13(19) . . . . ?
C34 P2 C10 C11 -14.0(2) . . . . ?
Ni1 P2 C10 C11 116.41(17) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
P2 C10 C11 C12 -174.92(16) . . . . ?
C10 C11 C12 C13 -2.3(3) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C9 C8 C13 C12 2.2(3) . . . . ?
C7 C8 C13 C12 -177.2(2) . . . . ?
C22 P1 C16 C21 88.9(2) . . . . ?
C2 P1 C16 C21 -13.2(2) . . . . ?
Ni1 P1 C16 C21 -151.03(17) . . . . ?
C22 P1 C16 C17 -89.36(19) . . . . ?
C2 P1 C16 C17 168.57(18) . . . . ?
Ni1 P1 C16 C17 30.74(19) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
P1 C16 C17 C18 177.63(19) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
P1 C16 C21 C20 -177.58(18) . . . . ?
C16 P1 C22 C27 -0.6(2) . . . . ?
C2 P1 C22 C27 105.6(2) . . . . ?
Ni1 P1 C22 C27 -117.00(18) . . . . ?
C16 P1 C22 C23 -178.55(18) . . . . ?
C2 P1 C22 C23 -72.32(19) . . . . ?
Ni1 P1 C22 C23 65.08(19) . . . . ?
C27 C22 C23 C24 -0.4(3) . . . . ?
P1 C22 C23 C24 177.64(18) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
P1 C22 C27 C26 -178.29(18) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C10 P2 C28 C29 -171.47(18) . . . . ?
C34 P2 C28 C29 85.05(19) . . . . ?
Ni1 P2 C28 C29 -42.2(2) . . . . ?
C10 P2 C28 C33 16.7(2) . . . . ?
C34 P2 C28 C33 -86.7(2) . . . . ?
Ni1 P2 C28 C33 146.04(19) . . . . ?
C33 C28 C29 C30 1.9(4) . . . . ?
P2 C28 C29 C30 -170.3(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C31 C32 C33 C28 -0.1(4) . . . . ?
C29 C28 C33 C32 -1.3(4) . . . . ?
P2 C28 C33 C32 170.3(2) . . . . ?
C28 P2 C34 C39 -167.65(18) . . . . ?
C10 P2 C34 C39 86.36(19) . . . . ?
Ni1 P2 C34 C39 -43.8(2) . . . . ?
C28 P2 C34 C35 12.3(2) . . . . ?
C10 P2 C34 C35 -93.7(2) . . . . ?
Ni1 P2 C34 C35 136.20(18) . . . . ?
C39 C34 C35 C36 0.3(4) . . . . ?
P2 C34 C35 C36 -179.6(2) . . . . ?
C34 C35 C36 C37 -1.6(5) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C35 C34 C39 C38 1.8(3) . . . . ?
P2 C34 C39 C38 -178.26(18) . . . . ?
C37 C38 C39 C34 -2.6(4) . . . . ?
C40 O2 C41 O3 5.9(3) . . . . ?
C40 O2 C41 C42 -173.75(19) . . . . ?
O3 C41 C42 C43 11.8(3) . . . . ?
O2 C41 C42 C43 -168.54(19) . . . . ?
O3 C41 C42 Ni1 -64.9(3) . . . . ?
O2 C41 C42 Ni1 114.73(17) . . . . ?
C41 C42 C43 C44 148.9(2) . . . . ?
Ni1 C42 C43 C44 -109.9(2) . . . . ?
C41 C42 C43 Ni1 -101.18(19) . . . . ?
C45 O4 C44 O5 -3.0(4) . . . . ?
C45 O4 C44 C43 174.5(2) . . . . ?
C42 C43 C44 O5 33.3(4) . . . . ?
Ni1 C43 C44 O5 -44.6(3) . . . . ?
C42 C43 C44 O4 -144.1(2) . . . . ?
Ni1 C43 C44 O4 138.02(17) . . . . ?
C48 C46 C47 C48 25(3) 2_666 . . . ?
C47 C46 C47 C48 13.0(15) 2_666 . . . ?
C48 C46 C47 C46 12.0(12) 2_666 . . 2_666 ?
C47 C46 C47 C46 0.000(2) 2_666 . . 2_666 ?
C46 C47 C48 C46 -19(2) . . . 2_666 ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1026031'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nanny

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Xantphos Ni Diphenylacetylene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H42 Ni O P2, C6 H6'
_chemical_formula_sum            'C59 H48 Ni O P2'
_chemical_formula_weight         893.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8793(3)
_cell_length_b                   18.2497(3)
_cell_length_c                   19.5980(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.8516(10)
_cell_angle_gamma                90
_cell_volume                     4551.52(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.539
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
 algorithm (Fox & Holmes, 1966) which effectively corrects for
 absorption effects. High redundancy data were used in the scaling
 program hence the 'multi-scan' code word was used. No transmission
 coefficients are available from the program (only scale factors for each
 frame). The scale factors in the experimental table are calculated
 from the 'size' command in the SHELXL input file.
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60117
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         27.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9871
_reflns_number_gt                6050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0039P)²+7.5454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9871
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.04119(3) 0.04837(2) 0.33468(2) 0.01469(9) Uani 1 1 d . . . . .
P1 P 0.12633(6) 0.14430(4) 0.30247(4) 0.01451(17) Uani 1 1 d . . . . .
P2 P 0.12148(5) -0.05224(4) 0.30864(4) 0.01423(16) Uani 1 1 d . . . . .
O1 O 0.29809(14) 0.04334(10) 0.30658(9) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.3361(2) 0.10674(15) 0.34053(15) 0.0158(6) Uani 1 1 d . . . . .
C2 C 0.2643(2) 0.16342(15) 0.33932(15) 0.0156(6) Uani 1 1 d . . . . .
C3 C 0.3015(2) 0.22881(16) 0.37117(16) 0.0212(7) Uani 1 1 d . . . . .
H3 H 0.2560 0.2699 0.3705 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4050(2) 0.23389(17) 0.40388(17) 0.0250(7) Uani 1 1 d . . . . .
H4 H 0.4294 0.2786 0.4255 0.030 Uiso 1 1 calc R U . . .
C40 C -0.1917(2) 0.19510(16) 0.30890(17) 0.0244(7) Uani 1 1 d . . . . .
H40 H -0.1740 0.1848 0.2646 0.029 Uiso 1 1 calc R U . . .
C54 C 0.6874(3) 0.1013(3) 0.0535(2) 0.0565(12) Uani 1 1 d . . . . .
H54 H 0.6719 0.1435 0.0254 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4731(3) 0.17487(16) 0.40545(16) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.5430 0.1792 0.4291 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4402(2) 0.10938(16) 0.37273(15) 0.0188(7) Uani 1 1 d . . . . .
C7 C 0.5091(2) 0.04172(16) 0.36830(14) 0.0187(6) Uani 1 1 d . . . . .
C8 C 0.4389(2) -0.02502(15) 0.37232(15) 0.0158(6) Uani 1 1 d . . . . .
C9 C 0.3340(2) -0.01995(15) 0.34144(14) 0.0154(6) Uani 1 1 d . . . . .
C10 C 0.2595(2) -0.07459(15) 0.34302(14) 0.0148(6) Uani 1 1 d . . . . .
C11 C 0.2946(2) -0.14061(16) 0.37481(14) 0.0175(6) Uani 1 1 d . . . . .
H11 H 0.2469 -0.1801 0.3762 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3991(2) -0.14846(16) 0.40433(15) 0.0200(7) Uani 1 1 d . . . . .
H12 H 0.4226 -0.1939 0.4249 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4699(2) -0.09107(16) 0.40430(15) 0.0206(7) Uani 1 1 d . . . . .
H13 H 0.5404 -0.0971 0.4264 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5488(2) 0.04339(18) 0.29758(15) 0.0251(7) Uani 1 1 d . . . . .
H14A H 0.5938 0.0864 0.2954 0.030 Uiso 1 1 calc R U . . .
H14B H 0.5891 -0.0012 0.2922 0.030 Uiso 1 1 calc R U . . .
H14C H 0.4886 0.0461 0.2604 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6041(2) 0.04013(18) 0.42548(16) 0.0267(7) Uani 1 1 d . . . . .
H15A H 0.6478 0.0835 0.4217 0.032 Uiso 1 1 calc R U . . .
H15B H 0.5801 0.0401 0.4706 0.032 Uiso 1 1 calc R U . . .
H15C H 0.6454 -0.0042 0.4209 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1264(2) 0.14691(15) 0.20888(15) 0.0183(7) Uani 1 1 d . . . . .
C17 C 0.2167(3) 0.15189(17) 0.17859(16) 0.0263(7) Uani 1 1 d . . . . .
H17 H 0.2835 0.1547 0.2068 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2098(3) 0.15286(18) 0.10708(18) 0.0331(9) Uani 1 1 d . . . . .
H18 H 0.2719 0.1552 0.0865 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1124(3) 0.15038(18) 0.06586(18) 0.0339(9) Uani 1 1 d . . . . .
H19 H 0.1076 0.1515 0.0170 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0227(3) 0.14628(18) 0.09540(17) 0.0347(9) Uani 1 1 d . . . . .
H20 H -0.0441 0.1455 0.0671 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0296(3) 0.14333(18) 0.16639(16) 0.0279(8) Uani 1 1 d . . . . .
H21 H -0.0327 0.1388 0.1865 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0706(2) 0.23435(15) 0.31775(15) 0.0164(6) Uani 1 1 d . . . . .
C23 C 0.0575(2) 0.28943(16) 0.26822(16) 0.0235(7) Uani 1 1 d . . . . .
H23 H 0.0739 0.2800 0.2234 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0208(3) 0.35779(17) 0.28348(18) 0.0300(8) Uani 1 1 d . . . . .
H24 H 0.0114 0.3948 0.2490 0.036 Uiso 1 1 calc R U . . .
C25 C -0.0023(3) 0.37248(18) 0.34852(18) 0.0304(8) Uani 1 1 d . . . . .
H25 H -0.0270 0.4196 0.3589 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0108(2) 0.31806(17) 0.39880(17) 0.0255(7) Uani 1 1 d . . . . .
H26 H -0.0048 0.3280 0.4437 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0463(2) 0.24951(15) 0.38337(16) 0.0184(7) Uani 1 1 d . . . . .
H27 H 0.0543 0.2123 0.4177 0.022 Uiso 1 1 calc R U . . .
C28 C 0.1196(2) -0.05525(16) 0.21533(14) 0.0198(6) Uani 1 1 d . . . . .
C29 C 0.2068(3) -0.07024(17) 0.18429(16) 0.0275(8) Uani 1 1 d . . . . .
H29 H 0.2726 -0.0798 0.2120 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1984(3) -0.07129(19) 0.11299(18) 0.0416(10) Uani 1 1 d . . . . .
H30 H 0.2589 -0.0813 0.0922 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1040(4) -0.05812(19) 0.07208(18) 0.0472(11) Uani 1 1 d . . . . .
H31 H 0.0991 -0.0585 0.0232 0.057 Uiso 1 1 calc R U . . .
C32 C 0.0163(3) -0.0443(2) 0.10229(18) 0.0467(11) Uani 1 1 d . . . . .
H32 H -0.0496 -0.0362 0.0742 0.056 Uiso 1 1 calc R U . . .
C33 C 0.0238(3) -0.04215(19) 0.17362(17) 0.0346(8) Uani 1 1 d . . . . .
H33 H -0.0368 -0.0317 0.1941 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0626(2) -0.14120(15) 0.32435(15) 0.0173(7) Uani 1 1 d . . . . .
C35 C 0.0416(2) -0.15563(17) 0.39047(16) 0.0223(7) Uani 1 1 d . . . . .
H35 H 0.0507 -0.1181 0.4245 0.027 Uiso 1 1 calc R U . . .
C36 C 0.0076(3) -0.22461(18) 0.40704(19) 0.0326(9) Uani 1 1 d . . . . .
H36 H -0.0059 -0.2342 0.4525 0.039 Uiso 1 1 calc R U . . .
C37 C -0.0068(3) -0.27940(19) 0.3579(2) 0.0372(9) Uani 1 1 d . . . . .
H37 H -0.0297 -0.3266 0.3695 0.045 Uiso 1 1 calc R U . . .
C38 C 0.0123(3) -0.26501(17) 0.2915(2) 0.0342(9) Uani 1 1 d . . . . .
H38 H 0.0010 -0.3023 0.2573 0.041 Uiso 1 1 calc R U . . .
C39 C 0.0478(2) -0.19643(17) 0.27473(18) 0.0260(8) Uani 1 1 d . . . . .
H39 H 0.0620 -0.1872 0.2294 0.031 Uiso 1 1 calc R U . . .
C41 C -0.2567(3) 0.25383(18) 0.31684(19) 0.0329(8) Uani 1 1 d . . . . .
H41 H -0.2851 0.2824 0.2779 0.039 Uiso 1 1 calc R U . . .
C42 C -0.2804(3) 0.27084(18) 0.3814(2) 0.0355(9) Uani 1 1 d . . . . .
H42 H -0.3245 0.3114 0.3870 0.043 Uiso 1 1 calc R U . . .
C43 C -0.2398(3) 0.22861(18) 0.43787(19) 0.0332(8) Uani 1 1 d . . . . .
H43 H -0.2551 0.2407 0.4824 0.040 Uiso 1 1 calc R U . . .
C44 C -0.1768(2) 0.16863(17) 0.42940(17) 0.0254(7) Uani 1 1 d . . . . .
H44 H -0.1504 0.1393 0.4682 0.031 Uiso 1 1 calc R U . . .
C45 C -0.1516(2) 0.15089(15) 0.36466(15) 0.0175(6) Uani 1 1 d . . . . .
C46 C -0.0864(2) 0.08651(16) 0.35736(15) 0.0183(7) Uani 1 1 d . . . . .
C47 C -0.0834(2) 0.01714(16) 0.36627(15) 0.0182(7) Uani 1 1 d . . . . .
C48 C -0.1429(2) -0.04425(17) 0.38890(14) 0.0188(6) Uani 1 1 d . . . . .
C49 C -0.1441(2) -0.05636(18) 0.45944(16) 0.0257(7) Uani 1 1 d . . . . .
H49 H -0.1052 -0.0248 0.4926 0.031 Uiso 1 1 calc R U . . .
C50 C -0.2010(3) -0.1134(2) 0.48139(19) 0.0348(9) Uani 1 1 d . . . . .
H50 H -0.2011 -0.1207 0.5294 0.042 Uiso 1 1 calc R U . . .
C51 C -0.2574(3) -0.15991(19) 0.4344(2) 0.0372(9) Uani 1 1 d . . . . .
H51 H -0.2961 -0.1993 0.4499 0.045 Uiso 1 1 calc R U . . .
C52 C -0.2576(3) -0.14902(18) 0.3646(2) 0.0348(9) Uani 1 1 d . . . . .
H52 H -0.2973 -0.1807 0.3320 0.042 Uiso 1 1 calc R U . . .
C53 C -0.2000(2) -0.09196(16) 0.34184(17) 0.0239(7) Uani 1 1 d . . . . .
H53 H -0.1996 -0.0855 0.2938 0.029 Uiso 1 1 calc R U . . .
C55 C 0.7348(3) 0.1082(2) 0.1211(2) 0.0472(10) Uani 1 1 d . . . . .
H55 H 0.7524 0.1554 0.1397 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7569(3) 0.0472(2) 0.1615(2) 0.0457(9) Uani 1 1 d . . . . .
H56 H 0.7882 0.0522 0.2084 0.055 Uiso 1 1 calc R U . . .
C57 C 0.7336(3) -0.0208(2) 0.1342(2) 0.0547(12) Uani 1 1 d . . . . .
H57 H 0.7505 -0.0629 0.1623 0.066 Uiso 1 1 calc R U . . .
C58 C 0.6862(3) -0.0296(3) 0.0671(2) 0.0571(13) Uani 1 1 d . . . . .
H58 H 0.6701 -0.0770 0.0486 0.068 Uiso 1 1 calc R U . . .
C59 C 0.6625(3) 0.0322(3) 0.0269(2) 0.0598(13) Uani 1 1 d . . . . .
H59 H 0.6287 0.0272 -0.0195 0.072 Uiso 1 1 calc R U . . .


_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 C47 1.895(3) . ?
Ni1 C46 1.899(3) . ?
Ni1 P2 2.2054(8) . ?
Ni1 P1 2.2088(8) . ?
P1 C16 1.835(3) . ?
P1 C22 1.836(3) . ?
P1 C2 1.846(3) . ?
P2 C28 1.826(3) . ?
P2 C34 1.838(3) . ?
P2 C10 1.847(3) . ?
O1 C9 1.385(3) . ?
O1 C1 1.386(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.391(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C40 C41 1.384(4) . ?
C40 C45 1.392(4) . ?
C40 H40 0.9500 . ?
C54 C55 1.376(5) . ?
C54 C59 1.382(6) . ?
C54 H54 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.531(4) . ?
C7 C8 1.527(4) . ?
C7 C15 1.527(4) . ?
C7 C14 1.549(4) . ?
C8 C13 1.389(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(4) . ?
C16 C21 1.391(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C27 1.397(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 C39 1.393(4) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.464(4) . ?
C46 C47 1.278(4) . ?
C47 C48 1.464(4) . ?
C48 C53 1.393(4) . ?
C48 C49 1.402(4) . ?
C49 C50 1.379(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?

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
C47 Ni1 C46 39.36(12) . . ?
C47 Ni1 P2 106.03(9) . . ?
C46 Ni1 P2 144.36(9) . . ?
C47 Ni1 P1 144.54(9) . . ?
C46 Ni1 P1 105.17(9) . . ?
P2 Ni1 P1 108.83(3) . . ?
C16 P1 C22 101.55(13) . . ?
C16 P1 C2 103.74(13) . . ?
C22 P1 C2 98.29(13) . . ?
C16 P1 Ni1 112.52(10) . . ?
C22 P1 Ni1 116.03(9) . . ?
C2 P1 Ni1 121.90(9) . . ?
C28 P2 C34 101.47(13) . . ?
C28 P2 C10 102.87(13) . . ?
C34 P2 C10 98.21(13) . . ?
C28 P2 Ni1 108.80(10) . . ?
C34 P2 Ni1 118.44(9) . . ?
C10 P2 Ni1 123.96(9) . . ?
C9 O1 C1 113.15(19) . . ?
C2 C1 O1 115.4(2) . . ?
C2 C1 C6 125.2(3) . . ?
O1 C1 C6 119.4(2) . . ?
C1 C2 C3 116.6(3) . . ?
C1 C2 P1 117.7(2) . . ?
C3 C2 P1 125.4(2) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C41 C40 C45 121.2(3) . . ?
C41 C40 H40 119.4 . . ?
C45 C40 H40 119.4 . . ?
C55 C54 C59 119.3(4) . . ?
C55 C54 H54 120.4 . . ?
C59 C54 H54 120.4 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 116.3(3) . . ?
C1 C6 C7 118.2(3) . . ?
C5 C6 C7 125.5(3) . . ?
C8 C7 C15 111.2(2) . . ?
C8 C7 C6 106.7(2) . . ?
C15 C7 C6 112.3(2) . . ?
C8 C7 C14 110.0(2) . . ?
C15 C7 C14 108.6(2) . . ?
C6 C7 C14 108.0(2) . . ?
C13 C8 C9 116.4(3) . . ?
C13 C8 C7 125.8(3) . . ?
C9 C8 C7 117.8(2) . . ?
O1 C9 C10 115.5(2) . . ?
O1 C9 C8 119.8(2) . . ?
C10 C9 C8 124.7(3) . . ?
C9 C10 C11 116.8(3) . . ?
C9 C10 P2 117.6(2) . . ?
C11 C10 P2 125.4(2) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.7(3) . . ?
C17 C16 P1 124.0(2) . . ?
C21 C16 P1 117.3(2) . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.7(3) . . ?
C23 C22 P1 122.8(2) . . ?
C27 C22 P1 118.4(2) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C33 118.8(3) . . ?
C29 C28 P2 124.0(2) . . ?
C33 C28 P2 117.2(2) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 C39 119.3(3) . . ?
C35 C34 P2 117.9(2) . . ?
C39 C34 P2 122.5(2) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 118.0(3) . . ?
C40 C45 C46 122.5(3) . . ?
C44 C45 C46 119.5(3) . . ?
C47 C46 C45 141.9(3) . . ?
C47 C46 Ni1 70.15(19) . . ?
C45 C46 Ni1 147.9(2) . . ?
C46 C47 C48 142.6(3) . . ?
C46 C47 Ni1 70.5(2) . . ?
C48 C47 Ni1 146.9(2) . . ?
C53 C48 C49 118.0(3) . . ?
C53 C48 C47 121.7(3) . . ?
C49 C48 C47 120.3(3) . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C59 118.6(4) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C54 C59 C58 120.7(4) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?

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
C9 O1 C1 C2 -139.8(3) . . . . ?
C9 O1 C1 C6 40.1(3) . . . . ?
O1 C1 C2 C3 -177.9(2) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
O1 C1 C2 P1 6.9(3) . . . . ?
C6 C1 C2 P1 -172.9(2) . . . . ?
C16 P1 C2 C1 -78.1(2) . . . . ?
C22 P1 C2 C1 177.8(2) . . . . ?
Ni1 P1 C2 C1 50.0(3) . . . . ?
C16 P1 C2 C3 107.2(3) . . . . ?
C22 P1 C2 C3 3.1(3) . . . . ?
Ni1 P1 C2 C3 -124.8(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
P1 C2 C3 C4 172.7(2) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
O1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
O1 C1 C6 C7 0.8(4) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C7 177.3(3) . . . . ?
C1 C6 C7 C8 -36.7(3) . . . . ?
C5 C6 C7 C8 144.7(3) . . . . ?
C1 C6 C7 C15 -158.7(3) . . . . ?
C5 C6 C7 C15 22.6(4) . . . . ?
C1 C6 C7 C14 81.5(3) . . . . ?
C5 C6 C7 C14 -97.2(3) . . . . ?
C15 C7 C8 C13 -22.1(4) . . . . ?
C6 C7 C8 C13 -144.9(3) . . . . ?
C14 C7 C8 C13 98.3(3) . . . . ?
C15 C7 C8 C9 157.8(3) . . . . ?
C6 C7 C8 C9 35.0(3) . . . . ?
C14 C7 C8 C9 -81.8(3) . . . . ?
C1 O1 C9 C10 137.8(3) . . . . ?
C1 O1 C9 C8 -41.8(3) . . . . ?
C13 C8 C9 O1 -177.9(2) . . . . ?
C7 C8 C9 O1 2.2(4) . . . . ?
C13 C8 C9 C10 2.6(4) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
O1 C9 C10 C11 176.8(2) . . . . ?
C8 C9 C10 C11 -3.6(4) . . . . ?
O1 C9 C10 P2 -7.2(3) . . . . ?
C8 C9 C10 P2 172.3(2) . . . . ?
C28 P2 C10 C9 76.5(2) . . . . ?
C34 P2 C10 C9 -179.6(2) . . . . ?
Ni1 P2 C10 C9 -47.0(3) . . . . ?
C28 P2 C10 C11 -107.9(3) . . . . ?
C34 P2 C10 C11 -4.1(3) . . . . ?
Ni1 P2 C10 C11 128.5(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
P2 C10 C11 C12 -174.0(2) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
C7 C8 C13 C12 -179.6(3) . . . . ?
C11 C12 C13 C8 -2.5(5) . . . . ?
C22 P1 C16 C17 109.7(3) . . . . ?
C2 P1 C16 C17 8.1(3) . . . . ?
Ni1 P1 C16 C17 -125.6(2) . . . . ?
C22 P1 C16 C21 -70.6(3) . . . . ?
C2 P1 C16 C21 -172.2(2) . . . . ?
Ni1 P1 C16 C21 54.1(3) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
P1 C16 C17 C18 179.4(2) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C19 C20 C21 C16 2.2(5) . . . . ?
C17 C16 C21 C20 -1.4(5) . . . . ?
P1 C16 C21 C20 178.8(2) . . . . ?
C16 P1 C22 C23 -11.5(3) . . . . ?
C2 P1 C22 C23 94.5(3) . . . . ?
Ni1 P1 C22 C23 -133.8(2) . . . . ?
C16 P1 C22 C27 172.5(2) . . . . ?
C2 P1 C22 C27 -81.6(2) . . . . ?
Ni1 P1 C22 C27 50.2(3) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
P1 C22 C23 C24 -176.2(2) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C22 0.7(5) . . . . ?
C23 C22 C27 C26 -0.5(4) . . . . ?
P1 C22 C27 C26 175.7(2) . . . . ?
C34 P2 C28 C29 -102.2(3) . . . . ?
C10 P2 C28 C29 -0.9(3) . . . . ?
Ni1 P2 C28 C29 132.2(2) . . . . ?
C34 P2 C28 C33 77.2(3) . . . . ?
C10 P2 C28 C33 178.5(2) . . . . ?
Ni1 P2 C28 C33 -48.4(3) . . . . ?
C33 C28 C29 C30 0.7(5) . . . . ?
P2 C28 C29 C30 -179.9(2) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 C28 -1.1(5) . . . . ?
C29 C28 C33 C32 0.1(5) . . . . ?
P2 C28 C33 C32 -179.4(3) . . . . ?
C28 P2 C34 C35 -173.9(2) . . . . ?
C10 P2 C34 C35 81.1(2) . . . . ?
Ni1 P2 C34 C35 -55.0(3) . . . . ?
C28 P2 C34 C39 12.4(3) . . . . ?
C10 P2 C34 C39 -92.6(3) . . . . ?
Ni1 P2 C34 C39 131.3(2) . . . . ?
C39 C34 C35 C36 0.8(4) . . . . ?
P2 C34 C35 C36 -173.2(2) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C39 1.3(5) . . . . ?
C37 C38 C39 C34 -1.2(5) . . . . ?
C35 C34 C39 C38 0.1(5) . . . . ?
P2 C34 C39 C38 173.8(2) . . . . ?
C45 C40 C41 C42 2.0(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C41 C40 C45 C44 -1.6(5) . . . . ?
C41 C40 C45 C46 177.3(3) . . . . ?
C43 C44 C45 C40 0.0(4) . . . . ?
C43 C44 C45 C46 -179.0(3) . . . . ?
C40 C45 C46 C47 -119.8(5) . . . . ?
C44 C45 C46 C47 59.1(6) . . . . ?
C40 C45 C46 Ni1 63.9(5) . . . . ?
C44 C45 C46 Ni1 -117.2(4) . . . . ?
P2 Ni1 C46 C47 17.6(3) . . . . ?
P1 Ni1 C46 C47 179.83(17) . . . . ?
C47 Ni1 C46 C45 177.6(6) . . . . ?
P2 Ni1 C46 C45 -164.8(3) . . . . ?
P1 Ni1 C46 C45 -2.6(4) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
Ni1 C46 C47 C48 178.7(5) . . . . ?
C45 C46 C47 Ni1 -177.9(5) . . . . ?
P2 Ni1 C47 C46 -169.44(17) . . . . ?
P1 Ni1 C47 C46 -0.3(3) . . . . ?
C46 Ni1 C47 C48 -178.5(5) . . . . ?
P2 Ni1 C47 C48 12.0(4) . . . . ?
P1 Ni1 C47 C48 -178.8(3) . . . . ?
C46 C47 C48 C53 102.3(5) . . . . ?
Ni1 C47 C48 C53 -80.0(5) . . . . ?
C46 C47 C48 C49 -77.4(6) . . . . ?
Ni1 C47 C48 C49 100.4(4) . . . . ?
C53 C48 C49 C50 -0.6(4) . . . . ?
C47 C48 C49 C50 179.1(3) . . . . ?
C48 C49 C50 C51 0.3(5) . . . . ?
C49 C50 C51 C52 -0.4(5) . . . . ?
C50 C51 C52 C53 0.8(5) . . . . ?
C51 C52 C53 C48 -1.2(5) . . . . ?
C49 C48 C53 C52 1.0(4) . . . . ?
C47 C48 C53 C52 -178.7(3) . . . . ?
C59 C54 C55 C56 -0.1(6) . . . . ?
C54 C55 C56 C57 1.3(6) . . . . ?
C55 C56 C57 C58 -1.4(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C55 C54 C59 C58 -1.0(6) . . . . ?
C57 C58 C59 C54 1.0(6) . . . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.084

_shelxl_version_number           2014-3


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1026032'
