# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dstric
_database_code_depnum_ccdc_archive 'CCDC 1435802'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H52 Ni P2 Si '
_chemical_formula_sum            'C43 H52 Ni P2 Si'
_chemical_formula_weight         717.59

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   20.474(4)
_cell_length_b                   22.468(4)
_cell_length_c                   17.673(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.92(3)
_cell_angle_gamma                90.00
_cell_volume                     7594(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40585
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12952
_reflns_number_gt                9653
_reflns_threshold_expression     >2sigma(I)

_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, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  4.7.0'

_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)+(0.0667P)²+10.6243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12952
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.005

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 0.69022(3) 0.30868(2) 0.43780(3) 0.02710(16) Uani 1 1 d . . .
P1 P 0.58758(6) 0.33383(5) 0.36030(7) 0.0287(3) Uani 1 1 d . . .
P2 P 0.79254(6) 0.27388(5) 0.48276(7) 0.0299(3) Uani 1 1 d . . .
Si1 Si 0.71120(6) 0.44933(5) 0.48014(7) 0.0240(3) Uani 1 1 d . . .
C1 C 0.7284(2) 0.38786(17) 0.4145(2) 0.0247(9) Uani 1 1 d . . .
C31 C 0.6410(3) 0.52961(19) 0.3497(3) 0.0350(11) Uani 1 1 d . . .
H31 H 0.6782 0.5214 0.3329 0.042 Uiso 1 1 calc R . .
C26 C 0.6385(2) 0.50166(18) 0.4197(3) 0.0262(9) Uani 1 1 d . . .
C35 C 0.9135(2) 0.5645(2) 0.6031(3) 0.0394(11) Uani 1 1 d . . .
H35 H 0.9542 0.5865 0.6268 0.047 Uiso 1 1 calc R . .
C34 C 0.8585(3) 0.5884(2) 0.5405(3) 0.0384(11) Uani 1 1 d . . .
H34 H 0.8617 0.6266 0.5222 0.046 Uiso 1 1 calc R . .
C20 C 0.5339(3) 0.2790(2) 0.2847(3) 0.0392(11) Uani 1 1 d . . .
H20 H 0.4938 0.3000 0.2461 0.047 Uiso 1 1 calc R . .
C38 C 0.6900(2) 0.42425(19) 0.5707(3) 0.0284(9) Uani 1 1 d . . .
C14 C 0.6847(2) 0.39822(18) 0.3253(3) 0.0312(10) Uani 1 1 d . . .
C2 C 0.8076(2) 0.38522(19) 0.4336(3) 0.0287(9) Uani 1 1 d . . .
C28 C 0.5285(3) 0.5538(2) 0.3957(3) 0.0434(12) Uani 1 1 d . . .
H28 H 0.4904 0.5616 0.4112 0.052 Uiso 1 1 calc R . .
C32 C 0.7914(2) 0.49757(18) 0.5303(2) 0.0270(9) Uani 1 1 d . . .
C43 C 0.6847(3) 0.4677(2) 0.6248(3) 0.0401(11) Uani 1 1 d . . .
H43 H 0.6921 0.5074 0.6150 0.048 Uiso 1 1 calc R . .
C39 C 0.6795(2) 0.3661(2) 0.5894(3) 0.0352(11) Uani 1 1 d . . .
H39 H 0.6823 0.3358 0.5548 0.042 Uiso 1 1 calc R . .
C15 C 0.7113(3) 0.4199(2) 0.2671(3) 0.0390(11) Uani 1 1 d . . .
H15 H 0.7593 0.4242 0.2807 0.047 Uiso 1 1 calc R . .
C42 C 0.6690(3) 0.4537(3) 0.6924(3) 0.0464(13) Uani 1 1 d . . .
H42 H 0.6648 0.4837 0.7266 0.056 Uiso 1 1 calc R . .
C23 C 0.5287(2) 0.3686(2) 0.4055(3) 0.0401(12) Uani 1 1 d . . .
H23 H 0.5558 0.4014 0.4385 0.048 Uiso 1 1 calc R . .
C41 C 0.6594(3) 0.3950(3) 0.7090(3) 0.0463(13) Uani 1 1 d . . .
H41 H 0.6494 0.3852 0.7548 0.056 Uiso 1 1 calc R . .
C6 C 0.9185(3) 0.3330(2) 0.4947(3) 0.0424(12) Uani 1 1 d . . .
H6 H 0.9425 0.2994 0.5211 0.051 Uiso 1 1 calc R . .
C22 C 0.5064(3) 0.2293(2) 0.3230(4) 0.0550(15) Uani 1 1 d . . .
H22A H 0.4848 0.1994 0.2829 0.082 Uiso 1 1 calc R . .
H22B H 0.4726 0.2450 0.3438 0.082 Uiso 1 1 calc R . .
H22C H 0.5444 0.2118 0.3664 0.082 Uiso 1 1 calc R . .
C18 C 0.5686(3) 0.4037(2) 0.2204(3) 0.0422(12) Uani 1 1 d . . .
H18 H 0.5207 0.3977 0.2045 0.051 Uiso 1 1 calc R . .
C29 C 0.5334(3) 0.5801(2) 0.3277(3) 0.0481(13) Uani 1 1 d . . .
H29 H 0.4983 0.6056 0.2968 0.058 Uiso 1 1 calc R . .
C36 C 0.9083(3) 0.5082(2) 0.6306(3) 0.0404(12) Uani 1 1 d . . .
H36 H 0.9453 0.4923 0.6734 0.048 Uiso 1 1 calc R . .
C19 C 0.6121(2) 0.38660(19) 0.2979(3) 0.0320(10) Uani 1 1 d . . .
C33 C 0.7981(2) 0.55522(19) 0.5049(3) 0.0320(10) Uani 1 1 d . . .
H33 H 0.7610 0.5719 0.4628 0.038 Uiso 1 1 calc R . .
C7 C 0.8461(2) 0.3356(2) 0.4727(3) 0.0308(10) Uani 1 1 d . . .
C11 C 0.8330(3) 0.2456(2) 0.5870(3) 0.0455(13) Uani 1 1 d . . .
H11 H 0.8750 0.2230 0.5907 0.055 Uiso 1 1 calc R . .
C21 C 0.5766(3) 0.2531(3) 0.2388(4) 0.0568(15) Uani 1 1 d . . .
H21A H 0.6159 0.2319 0.2756 0.085 Uiso 1 1 calc R . .
H21B H 0.5931 0.2846 0.2135 0.085 Uiso 1 1 calc R . .
H21C H 0.5482 0.2262 0.1981 0.085 Uiso 1 1 calc R . .
C37 C 0.8481(2) 0.4750(2) 0.5948(3) 0.0338(10) Uani 1 1 d . . .
H37 H 0.8453 0.4369 0.6139 0.041 Uiso 1 1 calc R . .
C3 C 0.8470(2) 0.4322(2) 0.4181(3) 0.0340(10) Uani 1 1 d . . .
H3 H 0.8237 0.4664 0.3927 0.041 Uiso 1 1 calc R . .
C9 C 0.7911(3) 0.2411(3) 0.3315(3) 0.0582(15) Uani 1 1 d . . .
H9A H 0.8012 0.2117 0.2979 0.087 Uiso 1 1 calc R . .
H9B H 0.8163 0.2770 0.3306 0.087 Uiso 1 1 calc R . .
H9C H 0.7418 0.2493 0.3114 0.087 Uiso 1 1 calc R . .
C30 C 0.5896(3) 0.5691(2) 0.3049(3) 0.0424(12) Uani 1 1 d . . .
H30 H 0.5933 0.5879 0.2598 0.051 Uiso 1 1 calc R . .
C12 C 0.8543(3) 0.2964(3) 0.6474(3) 0.0550(15) Uani 1 1 d . . .
H12A H 0.8148 0.3217 0.6400 0.082 Uiso 1 1 calc R . .
H12B H 0.8909 0.3190 0.6389 0.082 Uiso 1 1 calc R . .
H12C H 0.8708 0.2806 0.7014 0.082 Uiso 1 1 calc R . .
C17 C 0.5955(3) 0.4295(2) 0.1669(3) 0.0527(14) Uani 1 1 d . . .
H17 H 0.5661 0.4429 0.1165 0.063 Uiso 1 1 calc R . .
C4 C 0.9186(3) 0.4294(2) 0.4389(3) 0.0411(12) Uani 1 1 d . . .
H4 H 0.9426 0.4609 0.4268 0.049 Uiso 1 1 calc R . .
C27 C 0.5812(2) 0.51544(19) 0.4410(3) 0.0325(10) Uani 1 1 d . . .
H27 H 0.5779 0.4983 0.4874 0.039 Uiso 1 1 calc R . .
C40 C 0.6649(3) 0.3515(3) 0.6576(3) 0.0486(13) Uani 1 1 d . . .
H40 H 0.6588 0.3119 0.6686 0.058 Uiso 1 1 calc R . .
C24 C 0.4631(3) 0.3980(3) 0.3458(4) 0.0627(17) Uani 1 1 d . . .
H24A H 0.4333 0.3681 0.3119 0.094 Uiso 1 1 calc R . .
H24B H 0.4763 0.4259 0.3127 0.094 Uiso 1 1 calc R . .
H24C H 0.4385 0.4185 0.3752 0.094 Uiso 1 1 calc R . .
C25 C 0.5132(3) 0.3274(3) 0.4658(4) 0.0612(17) Uani 1 1 d . . .
H25A H 0.5025 0.3508 0.5053 0.092 Uiso 1 1 calc R . .
H25B H 0.5534 0.3031 0.4925 0.092 Uiso 1 1 calc R . .
H25C H 0.4741 0.3024 0.4375 0.092 Uiso 1 1 calc R . .
C16 C 0.6666(3) 0.4349(2) 0.1898(3) 0.0495(14) Uani 1 1 d . . .
H16 H 0.6855 0.4491 0.1525 0.059 Uiso 1 1 calc R . .
C13 C 0.7831(4) 0.2042(3) 0.6093(4) 0.0635(17) Uani 1 1 d . . .
H13A H 0.8063 0.1886 0.6627 0.095 Uiso 1 1 calc R . .
H13B H 0.7692 0.1720 0.5711 0.095 Uiso 1 1 calc R . .
H13C H 0.7424 0.2262 0.6080 0.095 Uiso 1 1 calc R . .
C8 C 0.8132(3) 0.2181(2) 0.4178(3) 0.0434(12) Uani 1 1 d . . .
H8 H 0.8642 0.2140 0.4378 0.052 Uiso 1 1 calc R . .
C10 C 0.7836(4) 0.1568(2) 0.4212(4) 0.0665(18) Uani 1 1 d . . .
H10A H 0.7347 0.1600 0.4121 0.100 Uiso 1 1 calc R . .
H10B H 0.8075 0.1395 0.4735 0.100 Uiso 1 1 calc R . .
H10C H 0.7900 0.1320 0.3801 0.100 Uiso 1 1 calc R . .
C5 C 0.9547(3) 0.3792(2) 0.4781(3) 0.0459(13) Uani 1 1 d . . .
H5 H 1.0031 0.3771 0.4929 0.055 Uiso 1 1 calc R . .
Ni2 Ni 0.18175(3) 0.18847(2) 0.46016(3) 0.02730(16) Uani 1 1 d . . .
P3 P 0.27888(6) 0.23175(5) 0.51000(7) 0.0283(3) Uani 1 1 d . . .
P4 P 0.08473(6) 0.16425(5) 0.36952(7) 0.0321(3) Uani 1 1 d . . .
Si2 Si 0.21418(6) 0.05133(5) 0.48712(7) 0.0255(3) Uani 1 1 d . . .
C44 C 0.2297(2) 0.11823(18) 0.4283(2) 0.0265(9) Uani 1 1 d . . .
C69 C 0.1898(2) 0.06813(19) 0.5784(3) 0.0308(10) Uani 1 1 d . . .
C81 C 0.1448(2) -0.00100(19) 0.4202(3) 0.0305(10) Uani 1 1 d . . .
C66 C 0.0354(2) 0.2245(2) 0.3014(3) 0.0381(11) Uani 1 1 d . . .
H66 H -0.0021 0.2062 0.2562 0.046 Uiso 1 1 calc R . .
C78 C 0.4176(3) -0.0636(2) 0.6058(3) 0.0433(12) Uani 1 1 d . . .
H78 H 0.4578 -0.0861 0.6296 0.052 Uiso 1 1 calc R . .
C79 C 0.3645(3) -0.0841(2) 0.5383(3) 0.0436(12) Uani 1 1 d . . .
H79 H 0.3692 -0.1207 0.5161 0.052 Uiso 1 1 calc R . .
C85 C 0.0383(3) -0.0584(3) 0.3916(4) 0.0604(17) Uani 1 1 d . . .
H85 H 0.0010 -0.0702 0.4065 0.072 Uiso 1 1 calc R . .
C75 C 0.2957(2) 0.00431(19) 0.5338(3) 0.0289(9) Uani 1 1 d . . .
C57 C 0.1907(2) 0.11118(19) 0.3376(3) 0.0317(10) Uani 1 1 d . . .
C74 C 0.1938(3) 0.0225(2) 0.6340(3) 0.0428(12) Uani 1 1 d . . .
H74 H 0.2078 -0.0152 0.6244 0.051 Uiso 1 1 calc R . .
C70 C 0.1680(3) 0.1228(2) 0.5973(3) 0.0423(12) Uani 1 1 d . . .
H70 H 0.1633 0.1544 0.5618 0.051 Uiso 1 1 calc R . .
C80 C 0.3045(2) -0.0510(2) 0.5032(3) 0.0339(10) Uani 1 1 d . . .
H80 H 0.2690 -0.0660 0.4580 0.041 Uiso 1 1 calc R . .
C51 C 0.3180(3) 0.2547(2) 0.6168(3) 0.0404(11) Uani 1 1 d . . .
H51 H 0.3618 0.2757 0.6244 0.049 Uiso 1 1 calc R . .
C82 C 0.1480(3) -0.0231(2) 0.3480(3) 0.0363(11) Uani 1 1 d . . .
H82 H 0.1846 -0.0114 0.3321 0.044 Uiso 1 1 calc R . .
C54 C 0.2815(3) 0.2975(2) 0.4485(3) 0.0367(11) Uani 1 1 d . . .
H54 H 0.2382 0.3196 0.4399 0.044 Uiso 1 1 calc R . .
C63 C 0.0192(3) 0.1202(3) 0.3944(4) 0.0603(17) Uani 1 1 d . . .
H63 H 0.0439 0.0848 0.4227 0.072 Uiso 1 1 calc R . .
C76 C 0.3499(2) 0.0239(2) 0.6028(3) 0.0373(11) Uani 1 1 d . . .
H76 H 0.3455 0.0602 0.6259 0.045 Uiso 1 1 calc R . .
C73 C 0.1776(3) 0.0317(3) 0.7020(3) 0.0467(13) Uani 1 1 d . . .
H73 H 0.1804 0.0001 0.7371 0.056 Uiso 1 1 calc R . .
C67 C 0.0025(3) 0.2690(2) 0.3420(4) 0.0584(15) Uani 1 1 d . . .
H67A H 0.0376 0.2837 0.3906 0.088 Uiso 1 1 calc R . .
H67B H -0.0338 0.2498 0.3554 0.088 Uiso 1 1 calc R . .
H67C H -0.0169 0.3015 0.3057 0.088 Uiso 1 1 calc R . .
C48 C 0.4552(3) 0.1476(3) 0.5027(4) 0.0519(14) Uani 1 1 d . . .
H48 H 0.5030 0.1542 0.5184 0.062 Uiso 1 1 calc R . .
C83 C 0.0984(3) -0.0621(2) 0.2994(3) 0.0520(14) Uani 1 1 d . . .
H83 H 0.1028 -0.0769 0.2524 0.062 Uiso 1 1 calc R . .
C77 C 0.4101(3) -0.0093(2) 0.6377(3) 0.0440(12) Uani 1 1 d . . .
H77 H 0.4458 0.0053 0.6831 0.053 Uiso 1 1 calc R . .
C55 C 0.2788(3) 0.2776(2) 0.3650(3) 0.0527(14) Uani 1 1 d . . .
H55A H 0.2683 0.3112 0.3290 0.079 Uiso 1 1 calc R . .
H55B H 0.2431 0.2480 0.3442 0.079 Uiso 1 1 calc R . .
H55C H 0.3232 0.2612 0.3690 0.079 Uiso 1 1 calc R . .
C84 C 0.0429(3) -0.0788(3) 0.3205(4) 0.0603(17) Uani 1 1 d . . .
H84 H 0.0085 -0.1038 0.2868 0.072 Uiso 1 1 calc R . .
C52 C 0.3343(3) 0.2010(2) 0.6726(3) 0.0507(14) Uani 1 1 d . . .
H52A H 0.3533 0.2141 0.7279 0.076 Uiso 1 1 calc R . .
H52B H 0.3677 0.1761 0.6611 0.076 Uiso 1 1 calc R . .
H52C H 0.2921 0.1789 0.6642 0.076 Uiso 1 1 calc R . .
C71 C 0.1530(3) 0.1321(3) 0.6662(4) 0.0580(16) Uani 1 1 d . . .
H71 H 0.1397 0.1698 0.6770 0.070 Uiso 1 1 calc R . .
C61 C 0.0796(3) 0.1077(2) 0.2238(3) 0.0535(15) Uani 1 1 d . . .
H61 H 0.0314 0.1127 0.2039 0.064 Uiso 1 1 calc R . .
C60 C 0.1125(4) 0.0872(3) 0.1736(3) 0.0619(17) Uani 1 1 d . . .
H60 H 0.0864 0.0760 0.1208 0.074 Uiso 1 1 calc R . .
C59 C 0.1836(3) 0.0834(2) 0.2017(3) 0.0532(15) Uani 1 1 d . . .
H59 H 0.2060 0.0730 0.1662 0.064 Uiso 1 1 calc R . .
C53 C 0.2689(3) 0.2974(3) 0.6386(3) 0.0584(16) Uani 1 1 d . . .
H53A H 0.2263 0.2771 0.6337 0.088 Uiso 1 1 calc R . .
H53B H 0.2584 0.3309 0.6025 0.088 Uiso 1 1 calc R . .
H53C H 0.2912 0.3111 0.6933 0.088 Uiso 1 1 calc R . .
C86 C 0.0888(2) -0.0203(2) 0.4413(3) 0.0404(12) Uani 1 1 d . . .
H86 H 0.0853 -0.0074 0.4897 0.048 Uiso 1 1 calc R . .
C68 C 0.0833(3) 0.2580(3) 0.2671(4) 0.0680(19) Uani 1 1 d . . .
H68A H 0.0571 0.2884 0.2307 0.102 Uiso 1 1 calc R . .
H68B H 0.1022 0.2308 0.2385 0.102 Uiso 1 1 calc R . .
H68C H 0.1207 0.2760 0.3106 0.102 Uiso 1 1 calc R . .
C58 C 0.2229(3) 0.0946(2) 0.2819(3) 0.0411(12) Uani 1 1 d . . .
H58 H 0.2713 0.0913 0.2997 0.049 Uiso 1 1 calc R . .
C62 C 0.1179(3) 0.12107(19) 0.3043(3) 0.0367(11) Uani 1 1 d . . .
C72 C 0.1574(3) 0.0868(3) 0.7188(3) 0.0499(14) Uani 1 1 d . . .
H72 H 0.1468 0.0930 0.7652 0.060 Uiso 1 1 calc R . .
C64 C -0.0412(4) 0.0972(5) 0.3226(6) 0.139(5) Uani 1 1 d . . .
H64A H -0.0757 0.0799 0.3411 0.209 Uiso 1 1 calc R . .
H64B H -0.0245 0.0676 0.2948 0.209 Uiso 1 1 calc R . .
H64C H -0.0618 0.1295 0.2864 0.209 Uiso 1 1 calc R . .
C50 C 0.3402(2) 0.17943(19) 0.4948(3) 0.0295(10) Uani 1 1 d . . .
C45 C 0.3089(2) 0.12822(19) 0.4520(3) 0.0293(10) Uani 1 1 d . . .
C46 C 0.3544(3) 0.0864(2) 0.4378(3) 0.0374(11) Uani 1 1 d . . .
H46 H 0.3360 0.0510 0.4118 0.045 Uiso 1 1 calc R . .
C49 C 0.4124(3) 0.1884(2) 0.5203(3) 0.0441(12) Uani 1 1 d . . .
H49 H 0.4318 0.2225 0.5495 0.053 Uiso 1 1 calc R . .
C47 C 0.4253(3) 0.0964(2) 0.4613(3) 0.0466(13) Uani 1 1 d . . .
H47 H 0.4534 0.0683 0.4491 0.056 Uiso 1 1 calc R . .
C56 C 0.3412(3) 0.3411(2) 0.4865(4) 0.0530(14) Uani 1 1 d . . .
H56A H 0.3851 0.3212 0.4973 0.080 Uiso 1 1 calc R . .
H56B H 0.3387 0.3562 0.5362 0.080 Uiso 1 1 calc R . .
H56C H 0.3374 0.3736 0.4498 0.080 Uiso 1 1 calc R . .
C65 C -0.0059(4) 0.1525(4) 0.4550(6) 0.118(4) Uani 1 1 d . . .
H65A H -0.0368 0.1843 0.4281 0.176 Uiso 1 1 calc R . .
H65B H 0.0336 0.1684 0.4980 0.176 Uiso 1 1 calc R . .
H65C H -0.0304 0.1250 0.4770 0.176 Uiso 1 1 calc R . .
H1M H 0.668(2) 0.254(2) 0.442(3) 0.039(13) Uiso 1 1 d . . .
H2M H 0.153(2) 0.240(2) 0.482(3) 0.044(14) Uiso 1 1 d . . .


_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 2.043(4) . ?
Ni1 P2 2.1079(14) . ?
Ni1 P1 2.1344(14) . ?
Ni1 H1M 1.32(5) . ?
P1 C19 1.808(5) . ?
P1 C23 1.841(5) . ?
P1 C20 1.860(5) . ?
P2 C7 1.815(5) . ?
P2 C11 1.841(5) . ?
P2 C8 1.848(5) . ?
Si1 C38 1.887(4) . ?
Si1 C32 1.901(4) . ?
Si1 C26 1.898(4) . ?
Si1 C1 1.916(4) . ?
C1 C2 1.536(6) . ?
C1 C14 1.526(6) . ?
C31 C30 1.388(6) . ?
C31 C26 1.405(6) . ?
C31 H31 0.9300 . ?
C26 C27 1.388(6) . ?
C35 C36 1.373(7) . ?
C35 C34 1.375(7) . ?
C35 H35 0.9300 . ?
C34 C33 1.387(6) . ?
C34 H34 0.9300 . ?
C20 C22 1.515(7) . ?
C20 C21 1.507(7) . ?
C20 H20 0.9800 . ?
C38 C39 1.383(6) . ?
C38 C43 1.398(6) . ?
C14 C19 1.414(6) . ?
C14 C15 1.411(6) . ?
C2 C3 1.414(6) . ?
C2 C7 1.397(6) . ?
C28 C29 1.376(8) . ?
C28 C27 1.390(7) . ?
C28 H28 0.9300 . ?
C32 C33 1.394(6) . ?
C32 C37 1.400(6) . ?
C43 C42 1.379(7) . ?
C43 H43 0.9300 . ?
C39 C40 1.381(6) . ?
C39 H39 0.9300 . ?
C15 C16 1.387(7) . ?
C15 H15 0.9300 . ?
C42 C41 1.379(7) . ?
C42 H42 0.9300 . ?
C23 C25 1.527(8) . ?
C23 C24 1.531(7) . ?
C23 H23 0.9800 . ?
C41 C40 1.366(8) . ?
C41 H41 0.9300 . ?
C6 C5 1.368(7) . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 C17 1.380(7) . ?
C18 C19 1.395(6) . ?
C18 H18 0.9300 . ?
C29 C30 1.370(8) . ?
C29 H29 0.9300 . ?
C36 C37 1.385(6) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C11 C12 1.516(7) . ?
C11 C13 1.534(8) . ?
C11 H11 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C37 H37 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C9 C8 1.519(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 H30 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C17 C16 1.370(8) . ?
C17 H17 0.9300 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C40 H40 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 C10 1.514(7) . ?
C8 H8 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5 0.9300 . ?
Ni2 C44 2.042(4) . ?
Ni2 P3 2.1035(13) . ?
Ni2 P4 2.1297(15) . ?
Ni2 H2M 1.42(5) . ?
P3 C50 1.809(4) . ?
P3 C51 1.842(5) . ?
P3 C54 1.846(5) . ?
P4 C62 1.813(5) . ?
P4 C63 1.843(5) . ?
P4 C66 1.852(5) . ?
Si2 C69 1.889(5) . ?
Si2 C75 1.896(4) . ?
Si2 C81 1.898(5) . ?
Si2 C44 1.918(4) . ?
C44 C45 1.539(6) . ?
C44 C57 1.522(6) . ?
C69 C70 1.387(6) . ?
C69 C74 1.402(6) . ?
C81 C82 1.392(6) . ?
C81 C86 1.394(6) . ?
C66 C68 1.524(7) . ?
C66 C67 1.520(7) . ?
C66 H66 0.9800 . ?
C78 C79 1.374(7) . ?
C78 C77 1.376(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.381(6) . ?
C79 H79 0.9300 . ?
C85 C84 1.372(9) . ?
C85 C86 1.387(7) . ?
C85 H85 0.9300 . ?
C75 C76 1.396(6) . ?
C75 C80 1.392(6) . ?
C57 C58 1.416(7) . ?
C57 C62 1.411(7) . ?
C74 C73 1.372(7) . ?
C74 H74 0.9300 . ?
C70 C71 1.374(7) . ?
C70 H70 0.9300 . ?
C80 H80 0.9300 . ?
C51 C53 1.536(7) . ?
C51 C52 1.518(7) . ?
C51 H51 0.9800 . ?
C82 C83 1.382(7) . ?
C82 H82 0.9300 . ?
C54 C56 1.523(7) . ?
C54 C55 1.523(7) . ?
C54 H54 0.9800 . ?
C63 C64 1.512(9) . ?
C63 C65 1.526(11) . ?
C63 H63 0.9800 . ?
C76 C77 1.383(7) . ?
C76 H76 0.9300 . ?
C73 C72 1.371(8) . ?
C73 H73 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C48 C47 1.384(8) . ?
C48 C49 1.379(7) . ?
C48 H48 0.9300 . ?
C83 C84 1.369(8) . ?
C83 H83 0.9300 . ?
C77 H77 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C84 H84 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C71 C72 1.360(8) . ?
C71 H71 0.9300 . ?
C61 C60 1.370(8) . ?
C61 C62 1.390(7) . ?
C61 H61 0.9300 . ?
C60 C59 1.363(8) . ?
C60 H60 0.9300 . ?
C59 C58 1.381(7) . ?
C59 H59 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C86 H86 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C58 H58 0.9300 . ?
C72 H72 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C50 C49 1.396(6) . ?
C50 C45 1.400(6) . ?
C45 C46 1.406(6) . ?
C46 C47 1.377(7) . ?
C46 H46 0.9300 . ?
C49 H49 0.9300 . ?
C47 H47 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?

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 P2 89.94(12) . . ?
C1 Ni1 P1 89.99(12) . . ?
P2 Ni1 P1 163.42(5) . . ?
C1 Ni1 H1M 170.0(19) . . ?
P2 Ni1 H1M 87.3(19) . . ?
P1 Ni1 H1M 90(2) . . ?
C19 P1 C23 110.8(2) . . ?
C19 P1 C20 102.6(2) . . ?
C23 P1 C20 106.4(2) . . ?
C19 P1 Ni1 98.08(15) . . ?
C23 P1 Ni1 118.75(17) . . ?
C20 P1 Ni1 118.66(16) . . ?
C7 P2 C11 106.8(2) . . ?
C7 P2 C8 100.3(2) . . ?
C11 P2 C8 105.4(2) . . ?
C7 P2 Ni1 103.47(15) . . ?
C11 P2 Ni1 122.46(18) . . ?
C8 P2 Ni1 115.75(17) . . ?
C38 Si1 C32 101.35(18) . . ?
C38 Si1 C26 106.84(19) . . ?
C32 Si1 C26 106.40(18) . . ?
C38 Si1 C1 116.49(19) . . ?
C32 Si1 C1 112.25(18) . . ?
C26 Si1 C1 112.50(18) . . ?
C2 C1 C14 114.6(3) . . ?
C2 C1 Si1 107.6(3) . . ?
C14 C1 Si1 110.4(3) . . ?
C2 C1 Ni1 111.8(3) . . ?
C14 C1 Ni1 102.5(3) . . ?
Si1 C1 Ni1 109.8(2) . . ?
C30 C31 C26 121.9(5) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
C27 C26 C31 116.0(4) . . ?
C27 C26 Si1 123.7(3) . . ?
C31 C26 Si1 120.2(3) . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C22 C20 C21 109.6(4) . . ?
C22 C20 P1 112.7(4) . . ?
C21 C20 P1 109.5(4) . . ?
C22 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
P1 C20 H20 108.3 . . ?
C39 C38 C43 116.1(4) . . ?
C39 C38 Si1 126.0(3) . . ?
C43 C38 Si1 118.0(3) . . ?
C19 C14 C15 116.4(4) . . ?
C19 C14 C1 118.8(4) . . ?
C15 C14 C1 124.7(4) . . ?
C3 C2 C7 115.6(4) . . ?
C3 C2 C1 124.0(4) . . ?
C7 C2 C1 120.3(4) . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C33 C32 C37 116.8(4) . . ?
C33 C32 Si1 123.2(3) . . ?
C37 C32 Si1 120.0(3) . . ?
C42 C43 C38 122.2(5) . . ?
C42 C43 H43 118.9 . . ?
C38 C43 H43 118.9 . . ?
C38 C39 C40 122.2(5) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C25 C23 C24 113.2(5) . . ?
C25 C23 P1 112.1(4) . . ?
C24 C23 P1 115.6(4) . . ?
C25 C23 H23 104.9 . . ?
C24 C23 H23 104.9 . . ?
P1 C23 H23 104.9 . . ?
C40 C41 C42 119.4(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C18 C19 C14 120.7(4) . . ?
C18 C19 P1 124.1(4) . . ?
C14 C19 P1 113.5(3) . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 P2 124.0(4) . . ?
C2 C7 P2 113.9(3) . . ?
C12 C11 C13 109.0(5) . . ?
C12 C11 P2 111.0(4) . . ?
C13 C11 P2 111.3(4) . . ?
C12 C11 H11 108.5 . . ?
C13 C11 H11 108.5 . . ?
P2 C11 H11 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C36 C37 C32 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C17 C18 118.5(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C26 C27 C28 122.7(5) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C8 C9 111.7(5) . . ?
C10 C8 P2 114.2(4) . . ?
C9 C8 P2 109.9(4) . . ?
C10 C8 H8 106.9 . . ?
C9 C8 H8 106.9 . . ?
P2 C8 H8 106.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C44 Ni2 P3 89.82(12) . . ?
C44 Ni2 P4 90.36(12) . . ?
P3 Ni2 P4 157.14(5) . . ?
C44 Ni2 H2M 175.3(19) . . ?
P3 Ni2 H2M 86.0(19) . . ?
P4 Ni2 H2M 92.6(19) . . ?
C50 P3 C51 105.3(2) . . ?
C50 P3 C54 105.3(2) . . ?
C51 P3 C54 106.6(2) . . ?
C50 P3 Ni2 103.89(15) . . ?
C51 P3 Ni2 123.95(17) . . ?
C54 P3 Ni2 110.21(16) . . ?
C62 P4 C63 109.5(3) . . ?
C62 P4 C66 102.7(2) . . ?
C63 P4 C66 105.8(2) . . ?
C62 P4 Ni2 98.89(16) . . ?
C63 P4 Ni2 121.4(2) . . ?
C66 P4 Ni2 116.61(16) . . ?
C69 Si2 C75 101.51(19) . . ?
C69 Si2 C81 106.8(2) . . ?
C75 Si2 C81 105.8(2) . . ?
C69 Si2 C44 116.88(19) . . ?
C75 Si2 C44 112.45(19) . . ?
C81 Si2 C44 112.33(19) . . ?
C45 C44 C57 114.1(4) . . ?
C45 C44 Si2 109.2(3) . . ?
C57 C44 Si2 111.3(3) . . ?
C45 C44 Ni2 112.1(3) . . ?
C57 C44 Ni2 104.3(3) . . ?
Si2 C44 Ni2 105.46(19) . . ?
C70 C69 C74 115.0(4) . . ?
C70 C69 Si2 126.0(3) . . ?
C74 C69 Si2 119.0(3) . . ?
C82 C81 C86 116.5(4) . . ?
C82 C81 Si2 121.5(3) . . ?
C86 C81 Si2 122.0(4) . . ?
C68 C66 C67 108.5(5) . . ?
C68 C66 P4 109.9(3) . . ?
C67 C66 P4 113.9(4) . . ?
C68 C66 H66 108.1 . . ?
C67 C66 H66 108.1 . . ?
P4 C66 H66 108.1 . . ?
C79 C78 C77 119.0(4) . . ?
C79 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C78 C79 C80 120.7(5) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C84 C85 C86 120.4(6) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C76 C75 C80 116.6(4) . . ?
C76 C75 Si2 120.4(3) . . ?
C80 C75 Si2 123.0(3) . . ?
C58 C57 C62 115.8(4) . . ?
C58 C57 C44 124.0(4) . . ?
C62 C57 C44 120.2(4) . . ?
C73 C74 C69 122.2(5) . . ?
C73 C74 H74 118.9 . . ?
C69 C74 H74 118.9 . . ?
C71 C70 C69 122.7(5) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.6 . . ?
C79 C80 C75 121.7(4) . . ?
C79 C80 H80 119.2 . . ?
C75 C80 H80 119.2 . . ?
C53 C51 C52 110.2(5) . . ?
C53 C51 P3 110.4(3) . . ?
C52 C51 P3 111.0(3) . . ?
C53 C51 H51 108.4 . . ?
C52 C51 H51 108.4 . . ?
P3 C51 H51 108.4 . . ?
C81 C82 C83 122.1(5) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C56 C54 C55 111.2(4) . . ?
C56 C54 P3 116.3(4) . . ?
C55 C54 P3 109.7(3) . . ?
C56 C54 H54 106.3 . . ?
C55 C54 H54 106.3 . . ?
P3 C54 H54 106.3 . . ?
C64 C63 C65 111.8(7) . . ?
C64 C63 P4 115.5(5) . . ?
C65 C63 P4 111.7(5) . . ?
C64 C63 H63 105.6 . . ?
C65 C63 H63 105.7 . . ?
P4 C63 H63 105.7 . . ?
C77 C76 C75 121.6(4) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C74 C73 C72 120.8(5) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C47 C48 C49 118.5(5) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C84 C83 C82 120.1(5) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C76 C77 C78 120.5(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C85 C84 C83 119.5(5) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C72 C71 C70 120.8(5) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C60 C61 C62 120.6(5) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C59 C60 C61 119.5(5) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C59 C58 121.2(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C81 C86 C85 121.4(5) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C59 C58 C57 121.1(5) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C61 C62 C57 121.2(5) . . ?
C61 C62 P4 124.4(4) . . ?
C57 C62 P4 113.5(3) . . ?
C71 C72 C73 118.6(5) . . ?
C71 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C49 C50 C45 121.4(4) . . ?
C49 C50 P3 124.6(4) . . ?
C45 C50 P3 113.9(3) . . ?
C50 C45 C46 116.1(4) . . ?
C50 C45 C44 120.1(4) . . ?
C46 C45 C44 123.7(4) . . ?
C47 C46 C45 122.2(5) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C46 C47 C48 120.9(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 P1 C19 24.15(19) . . . . ?
P2 Ni1 P1 C19 -65.6(2) . . . . ?
C1 Ni1 P1 C23 -94.9(2) . . . . ?
P2 Ni1 P1 C23 175.3(2) . . . . ?
C1 Ni1 P1 C20 133.3(2) . . . . ?
P2 Ni1 P1 C20 43.5(3) . . . . ?
C1 Ni1 P2 C7 0.67(18) . . . . ?
P1 Ni1 P2 C7 90.4(2) . . . . ?
C1 Ni1 P2 C11 121.0(2) . . . . ?
P1 Ni1 P2 C11 -149.2(3) . . . . ?
C1 Ni1 P2 C8 -107.9(2) . . . . ?
P1 Ni1 P2 C8 -18.1(3) . . . . ?
C38 Si1 C1 C2 -104.4(3) . . . . ?
C32 Si1 C1 C2 11.8(3) . . . . ?
C26 Si1 C1 C2 131.8(3) . . . . ?
C38 Si1 C1 C14 129.9(3) . . . . ?
C32 Si1 C1 C14 -113.9(3) . . . . ?
C26 Si1 C1 C14 6.0(4) . . . . ?
C38 Si1 C1 Ni1 17.6(3) . . . . ?
C32 Si1 C1 Ni1 133.8(2) . . . . ?
C26 Si1 C1 Ni1 -106.2(2) . . . . ?
P2 Ni1 C1 C2 3.4(3) . . . . ?
P1 Ni1 C1 C2 -160.0(3) . . . . ?
P2 Ni1 C1 C14 126.6(3) . . . . ?
P1 Ni1 C1 C14 -36.8(3) . . . . ?
P2 Ni1 C1 Si1 -115.99(18) . . . . ?
P1 Ni1 C1 Si1 80.60(18) . . . . ?
C30 C31 C26 C27 0.6(6) . . . . ?
C30 C31 C26 Si1 -178.6(4) . . . . ?
C38 Si1 C26 C27 -1.5(4) . . . . ?
C32 Si1 C26 C27 -109.2(4) . . . . ?
C1 Si1 C26 C27 127.5(4) . . . . ?
C38 Si1 C26 C31 177.6(3) . . . . ?
C32 Si1 C26 C31 70.0(4) . . . . ?
C1 Si1 C26 C31 -53.3(4) . . . . ?
C36 C35 C34 C33 -0.6(7) . . . . ?
C19 P1 C20 C22 -179.8(4) . . . . ?
C23 P1 C20 C22 -63.5(4) . . . . ?
Ni1 P1 C20 C22 73.5(4) . . . . ?
C19 P1 C20 C21 57.9(4) . . . . ?
C23 P1 C20 C21 174.2(4) . . . . ?
Ni1 P1 C20 C21 -48.7(4) . . . . ?
C32 Si1 C38 C39 -128.4(4) . . . . ?
C26 Si1 C38 C39 120.3(4) . . . . ?
C1 Si1 C38 C39 -6.3(5) . . . . ?
C32 Si1 C38 C43 51.0(4) . . . . ?
C26 Si1 C38 C43 -60.2(4) . . . . ?
C1 Si1 C38 C43 173.1(3) . . . . ?
C2 C1 C14 C19 164.2(4) . . . . ?
Si1 C1 C14 C19 -74.1(4) . . . . ?
Ni1 C1 C14 C19 42.9(4) . . . . ?
C2 C1 C14 C15 -17.0(6) . . . . ?
Si1 C1 C14 C15 104.7(4) . . . . ?
Ni1 C1 C14 C15 -138.3(4) . . . . ?
C14 C1 C2 C3 59.4(5) . . . . ?
Si1 C1 C2 C3 -63.8(5) . . . . ?
Ni1 C1 C2 C3 175.5(3) . . . . ?
C14 C1 C2 C7 -124.2(4) . . . . ?
Si1 C1 C2 C7 112.5(4) . . . . ?
Ni1 C1 C2 C7 -8.1(5) . . . . ?
C38 Si1 C32 C33 -129.5(4) . . . . ?
C26 Si1 C32 C33 -18.0(4) . . . . ?
C1 Si1 C32 C33 105.5(4) . . . . ?
C38 Si1 C32 C37 52.1(4) . . . . ?
C26 Si1 C32 C37 163.7(4) . . . . ?
C1 Si1 C32 C37 -72.9(4) . . . . ?
C39 C38 C43 C42 -0.9(7) . . . . ?
Si1 C38 C43 C42 179.6(4) . . . . ?
C43 C38 C39 C40 -0.3(7) . . . . ?
Si1 C38 C39 C40 179.2(4) . . . . ?
C19 C14 C15 C16 6.8(7) . . . . ?
C1 C14 C15 C16 -172.0(4) . . . . ?
C38 C43 C42 C41 1.4(8) . . . . ?
C19 P1 C23 C25 -173.8(4) . . . . ?
C20 P1 C23 C25 75.5(4) . . . . ?
Ni1 P1 C23 C25 -61.5(4) . . . . ?
C19 P1 C23 C24 54.4(4) . . . . ?
C20 P1 C23 C24 -56.4(4) . . . . ?
Ni1 P1 C23 C24 166.7(3) . . . . ?
C43 C42 C41 C40 -0.7(8) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C34 C35 C36 C37 0.9(7) . . . . ?
C17 C18 C19 C14 3.5(7) . . . . ?
C17 C18 C19 P1 -160.7(4) . . . . ?
C15 C14 C19 C18 -8.6(6) . . . . ?
C1 C14 C19 C18 170.3(4) . . . . ?
C15 C14 C19 P1 157.2(3) . . . . ?
C1 C14 C19 P1 -23.9(5) . . . . ?
C23 P1 C19 C18 -76.8(5) . . . . ?
C20 P1 C19 C18 36.3(5) . . . . ?
Ni1 P1 C19 C18 158.2(4) . . . . ?
C23 P1 C19 C14 118.0(3) . . . . ?
C20 P1 C19 C14 -128.8(3) . . . . ?
Ni1 P1 C19 C14 -7.0(3) . . . . ?
C35 C34 C33 C32 -0.5(7) . . . . ?
C37 C32 C33 C34 1.2(7) . . . . ?
Si1 C32 C33 C34 -177.2(4) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C5 C6 C7 P2 173.5(4) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C1 C2 C7 C6 -176.7(4) . . . . ?
C3 C2 C7 P2 -174.5(3) . . . . ?
C1 C2 C7 P2 8.9(5) . . . . ?
C11 P2 C7 C6 50.0(5) . . . . ?
C8 P2 C7 C6 -59.7(4) . . . . ?
Ni1 P2 C7 C6 -179.5(4) . . . . ?
C11 P2 C7 C2 -135.6(3) . . . . ?
C8 P2 C7 C2 114.6(4) . . . . ?
Ni1 P2 C7 C2 -5.2(3) . . . . ?
C7 P2 C11 C12 44.1(4) . . . . ?
C8 P2 C11 C12 150.1(4) . . . . ?
Ni1 P2 C11 C12 -74.7(4) . . . . ?
C7 P2 C11 C13 165.6(4) . . . . ?
C8 P2 C11 C13 -88.3(4) . . . . ?
Ni1 P2 C11 C13 46.9(5) . . . . ?
C35 C36 C37 C32 -0.1(7) . . . . ?
C33 C32 C37 C36 -0.9(7) . . . . ?
Si1 C32 C37 C36 177.6(4) . . . . ?
C7 C2 C3 C4 0.8(6) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
C28 C29 C30 C31 1.9(8) . . . . ?
C26 C31 C30 C29 -2.0(7) . . . . ?
C19 C18 C17 C16 3.7(8) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C31 C26 C27 C28 0.9(6) . . . . ?
Si1 C26 C27 C28 -179.9(3) . . . . ?
C29 C28 C27 C26 -1.0(7) . . . . ?
C42 C41 C40 C39 -0.4(8) . . . . ?
C38 C39 C40 C41 0.9(8) . . . . ?
C18 C17 C16 C15 -5.5(8) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C7 P2 C8 C10 172.3(4) . . . . ?
C11 P2 C8 C10 61.5(5) . . . . ?
Ni1 P2 C8 C10 -77.2(4) . . . . ?
C7 P2 C8 C9 -61.2(4) . . . . ?
C11 P2 C8 C9 -172.0(4) . . . . ?
Ni1 P2 C8 C9 49.3(4) . . . . ?
C7 C6 C5 C4 0.1(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C44 Ni2 P3 C50 -1.26(19) . . . . ?
P4 Ni2 P3 C50 -91.8(2) . . . . ?
C44 Ni2 P3 C51 -120.9(2) . . . . ?
P4 Ni2 P3 C51 148.6(2) . . . . ?
C44 Ni2 P3 C54 111.1(2) . . . . ?
P4 Ni2 P3 C54 20.6(2) . . . . ?
C44 Ni2 P4 C62 -21.99(19) . . . . ?
P3 Ni2 P4 C62 68.4(2) . . . . ?
C44 Ni2 P4 C63 97.5(3) . . . . ?
P3 Ni2 P4 C63 -172.1(3) . . . . ?
C44 Ni2 P4 C66 -131.0(2) . . . . ?
P3 Ni2 P4 C66 -40.6(2) . . . . ?
C69 Si2 C44 C45 101.2(3) . . . . ?
C75 Si2 C44 C45 -15.7(3) . . . . ?
C81 Si2 C44 C45 -134.9(3) . . . . ?
C69 Si2 C44 C57 -132.0(3) . . . . ?
C75 Si2 C44 C57 111.2(3) . . . . ?
C81 Si2 C44 C57 -8.1(4) . . . . ?
C69 Si2 C44 Ni2 -19.5(3) . . . . ?
C75 Si2 C44 Ni2 -136.3(2) . . . . ?
C81 Si2 C44 Ni2 104.5(2) . . . . ?
P3 Ni2 C44 C45 -0.8(3) . . . . ?
P4 Ni2 C44 C45 156.3(3) . . . . ?
P3 Ni2 C44 C57 -124.8(3) . . . . ?
P4 Ni2 C44 C57 32.4(3) . . . . ?
P3 Ni2 C44 Si2 117.91(17) . . . . ?
P4 Ni2 C44 Si2 -84.95(17) . . . . ?
C75 Si2 C69 C70 137.0(4) . . . . ?
C81 Si2 C69 C70 -112.4(4) . . . . ?
C44 Si2 C69 C70 14.3(5) . . . . ?
C75 Si2 C69 C74 -42.6(4) . . . . ?
C81 Si2 C69 C74 68.0(4) . . . . ?
C44 Si2 C69 C74 -165.3(4) . . . . ?
C69 Si2 C81 C82 -178.7(4) . . . . ?
C75 Si2 C81 C82 -71.1(4) . . . . ?
C44 Si2 C81 C82 51.9(4) . . . . ?
C69 Si2 C81 C86 -0.1(4) . . . . ?
C75 Si2 C81 C86 107.5(4) . . . . ?
C44 Si2 C81 C86 -129.5(4) . . . . ?
C62 P4 C66 C68 -56.8(5) . . . . ?
C63 P4 C66 C68 -171.6(4) . . . . ?
Ni2 P4 C66 C68 50.1(5) . . . . ?
C62 P4 C66 C67 -178.8(4) . . . . ?
C63 P4 C66 C67 66.4(5) . . . . ?
Ni2 P4 C66 C67 -72.0(4) . . . . ?
C77 C78 C79 C80 -0.4(8) . . . . ?
C69 Si2 C75 C76 -50.3(4) . . . . ?
C81 Si2 C75 C76 -161.6(4) . . . . ?
C44 Si2 C75 C76 75.4(4) . . . . ?
C69 Si2 C75 C80 128.5(4) . . . . ?
C81 Si2 C75 C80 17.2(4) . . . . ?
C44 Si2 C75 C80 -105.8(4) . . . . ?
C45 C44 C57 C58 20.9(6) . . . . ?
Si2 C44 C57 C58 -103.2(4) . . . . ?
Ni2 C44 C57 C58 143.5(4) . . . . ?
C45 C44 C57 C62 -159.3(4) . . . . ?
Si2 C44 C57 C62 76.5(4) . . . . ?
Ni2 C44 C57 C62 -36.7(5) . . . . ?
C70 C69 C74 C73 -0.4(7) . . . . ?
Si2 C69 C74 C73 179.3(4) . . . . ?
C74 C69 C70 C71 1.5(8) . . . . ?
Si2 C69 C70 C71 -178.1(4) . . . . ?
C78 C79 C80 C75 0.8(8) . . . . ?
C76 C75 C80 C79 -1.4(7) . . . . ?
Si2 C75 C80 C79 179.7(4) . . . . ?
C50 P3 C51 C53 -177.5(4) . . . . ?
C54 P3 C51 C53 71.0(4) . . . . ?
Ni2 P3 C51 C53 -58.5(4) . . . . ?
C50 P3 C51 C52 -54.9(4) . . . . ?
C54 P3 C51 C52 -166.5(4) . . . . ?
Ni2 P3 C51 C52 64.0(4) . . . . ?
C86 C81 C82 C83 0.2(7) . . . . ?
Si2 C81 C82 C83 178.9(4) . . . . ?
C50 P3 C54 C56 -81.8(4) . . . . ?
C51 P3 C54 C56 29.7(4) . . . . ?
Ni2 P3 C54 C56 166.7(3) . . . . ?
C50 P3 C54 C55 45.6(4) . . . . ?
C51 P3 C54 C55 157.1(4) . . . . ?
Ni2 P3 C54 C55 -65.9(4) . . . . ?
C62 P4 C63 C64 -55.6(7) . . . . ?
C66 P4 C63 C64 54.4(7) . . . . ?
Ni2 P4 C63 C64 -169.7(6) . . . . ?
C62 P4 C63 C65 175.1(5) . . . . ?
C66 P4 C63 C65 -74.9(5) . . . . ?
Ni2 P4 C63 C65 61.0(5) . . . . ?
C80 C75 C76 C77 1.6(7) . . . . ?
Si2 C75 C76 C77 -179.5(4) . . . . ?
C69 C74 C73 C72 -0.7(8) . . . . ?
C81 C82 C83 C84 1.8(8) . . . . ?
C75 C76 C77 C78 -1.2(8) . . . . ?
C79 C78 C77 C76 0.6(8) . . . . ?
C86 C85 C84 C83 1.1(9) . . . . ?
C82 C83 C84 C85 -2.5(9) . . . . ?
C69 C70 C71 C72 -1.7(9) . . . . ?
C62 C61 C60 C59 -3.9(9) . . . . ?
C61 C60 C59 C58 5.9(9) . . . . ?
C82 C81 C86 C85 -1.6(7) . . . . ?
Si2 C81 C86 C85 179.7(4) . . . . ?
C84 C85 C86 C81 1.0(9) . . . . ?
C60 C59 C58 C57 -0.7(8) . . . . ?
C62 C57 C58 C59 -6.1(7) . . . . ?
C44 C57 C58 C59 173.6(4) . . . . ?
C60 C61 C62 C57 -3.3(8) . . . . ?
C60 C61 C62 P4 164.8(4) . . . . ?
C58 C57 C62 C61 8.1(7) . . . . ?
C44 C57 C62 C61 -171.7(4) . . . . ?
C58 C57 C62 P4 -161.2(3) . . . . ?
C44 C57 C62 P4 19.0(5) . . . . ?
C63 P4 C62 C61 71.0(5) . . . . ?
C66 P4 C62 C61 -41.0(5) . . . . ?
Ni2 P4 C62 C61 -161.0(4) . . . . ?
C63 P4 C62 C57 -120.1(4) . . . . ?
C66 P4 C62 C57 127.8(3) . . . . ?
Ni2 P4 C62 C57 7.8(3) . . . . ?
C70 C71 C72 C73 0.5(9) . . . . ?
C74 C73 C72 C71 0.6(9) . . . . ?
C51 P3 C50 C49 -46.8(5) . . . . ?
C54 P3 C50 C49 65.7(5) . . . . ?
Ni2 P3 C50 C49 -178.4(4) . . . . ?
C51 P3 C50 C45 135.1(3) . . . . ?
C54 P3 C50 C45 -112.4(3) . . . . ?
Ni2 P3 C50 C45 3.5(4) . . . . ?
C49 C50 C45 C46 1.1(7) . . . . ?
P3 C50 C45 C46 179.3(3) . . . . ?
C49 C50 C45 C44 177.1(4) . . . . ?
P3 C50 C45 C44 -4.7(5) . . . . ?
C57 C44 C45 C50 121.8(4) . . . . ?
Si2 C44 C45 C50 -113.0(4) . . . . ?
Ni2 C44 C45 C50 3.5(5) . . . . ?
C57 C44 C45 C46 -62.5(5) . . . . ?
Si2 C44 C45 C46 62.7(5) . . . . ?
Ni2 C44 C45 C46 179.2(3) . . . . ?
C50 C45 C46 C47 -2.9(7) . . . . ?
C44 C45 C46 C47 -178.7(4) . . . . ?
C47 C48 C49 C50 -1.9(8) . . . . ?
C45 C50 C49 C48 1.2(8) . . . . ?
P3 C50 C49 C48 -176.8(4) . . . . ?
C45 C46 C47 C48 2.3(8) . . . . ?
C49 C48 C47 C46 0.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.111
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dsel110_0m
_database_code_depnum_ccdc_archive 'CCDC 1435803'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Ni P2 Si '
_chemical_formula_sum            'C46 H58 Ni P2 Si'
_chemical_formula_weight         759.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1784(2)
_cell_length_b                   13.3439(2)
_cell_length_c                   21.4058(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.7300(10)
_cell_angle_gamma                90
_cell_volume                     4054.82(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3829
_cell_measurement_theta_min      35.82
_cell_measurement_theta_max      66.45

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.940
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25351
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.113
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7111
_reflns_number_gt                6277
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.2.2'

_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)+(0.0594P)²+0.5377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7111
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
C1 C 0.28159(11) 0.11579(11) 0.22353(8) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.25443(12) 0.00438(12) 0.22075(8) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.16989(13) -0.02369(12) 0.22847(8) 0.0239(3) Uani 1 1 d . . . . .
C4 C 0.14055(14) -0.12388(13) 0.22505(10) 0.0320(4) Uani 1 1 d . . . . .
H4 H 0.0823 -0.1400 0.2299 0.038 Uiso 1 1 calc R U . . .
C5 C 0.19624(15) -0.19902(13) 0.21463(10) 0.0334(4) Uani 1 1 d . . . . .
H5 H 0.1779 -0.2672 0.2137 0.040 Uiso 1 1 calc R U . . .
C6 C 0.27936(14) -0.17353(13) 0.20552(9) 0.0282(4) Uani 1 1 d . . . . .
H6 H 0.3177 -0.2248 0.1978 0.034 Uiso 1 1 calc R U . . .
C7 C 0.30731(13) -0.07453(12) 0.20748(8) 0.0239(3) Uani 1 1 d . . . . .
H7 H 0.3637 -0.0592 0.1997 0.029 Uiso 1 1 calc R U . . .
C8 C -0.01818(12) 0.06319(13) 0.18423(9) 0.0278(4) Uani 1 1 d . . . . .
H8 H -0.0486 0.0073 0.2003 0.033 Uiso 1 1 calc R U . . .
C9 C -0.01885(15) 0.03502(15) 0.11493(10) 0.0372(4) Uani 1 1 d . . . . .
H9A H -0.0840 0.0261 0.0845 0.056 Uiso 1 1 calc R U . . .
H9B H 0.0161 -0.0276 0.1177 0.056 Uiso 1 1 calc R U . . .
H9C H 0.0110 0.0885 0.0981 0.056 Uiso 1 1 calc R U . . .
C10 C -0.07681(14) 0.15765(15) 0.18007(11) 0.0382(4) Uani 1 1 d . . . . .
H10A H -0.0490 0.2135 0.1637 0.057 Uiso 1 1 calc R U . . .
H10B H -0.0777 0.1739 0.2245 0.057 Uiso 1 1 calc R U . . .
H10C H -0.1414 0.1462 0.1493 0.057 Uiso 1 1 calc R U . . .
C11 C 0.09166(14) 0.03821(15) 0.32558(10) 0.0324(4) Uani 1 1 d . . . . .
H11 H 0.0493 -0.0216 0.3156 0.039 Uiso 1 1 calc R U . . .
C12 C 0.18628(17) 0.00570(17) 0.37590(11) 0.0434(5) Uani 1 1 d . . . . .
H12A H 0.2330 0.0585 0.3804 0.065 Uiso 1 1 calc R U . . .
H12B H 0.2068 -0.0561 0.3604 0.065 Uiso 1 1 calc R U . . .
H12C H 0.1800 -0.0062 0.4193 0.065 Uiso 1 1 calc R U . . .
C13 C 0.04665(19) 0.1181(2) 0.35542(12) 0.0510(6) Uani 1 1 d . . . . .
H13A H 0.0429 0.0936 0.3976 0.077 Uiso 1 1 calc R U . . .
H13B H -0.0169 0.1329 0.3241 0.077 Uiso 1 1 calc R U . . .
H13C H 0.0849 0.1791 0.3638 0.077 Uiso 1 1 calc R U . . .
C14 C 0.37956(12) 0.14151(12) 0.27294(8) 0.0204(3) Uani 1 1 d . . . . .
C15 C 0.39873(12) 0.23951(12) 0.29985(8) 0.0225(3) Uani 1 1 d . . . . .
C16 C 0.48894(13) 0.26836(14) 0.34107(9) 0.0299(4) Uani 1 1 d . . . . .
H16 H 0.4999 0.3357 0.3563 0.036 Uiso 1 1 calc R U . . .
C17 C 0.56250(13) 0.20061(15) 0.36002(9) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.6240 0.2207 0.3877 0.039 Uiso 1 1 calc R U . . .
C18 C 0.54455(13) 0.10291(15) 0.33775(10) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.5937 0.0547 0.3516 0.038 Uiso 1 1 calc R U . . .
C19 C 0.45564(13) 0.07433(13) 0.29541(9) 0.0279(4) Uani 1 1 d . . . . .
H19 H 0.4457 0.0066 0.2810 0.034 Uiso 1 1 calc R U . . .
C20 C 0.30598(15) 0.43468(13) 0.24703(9) 0.0310(4) Uani 1 1 d . . . . .
H20 H 0.3257 0.4157 0.2087 0.037 Uiso 1 1 calc R U . . .
C21 C 0.21220(18) 0.48987(15) 0.21727(12) 0.0501(6) Uani 1 1 d . . . . .
H21A H 0.1970 0.5228 0.2531 0.075 Uiso 1 1 calc R U . . .
H21B H 0.1624 0.4419 0.1943 0.075 Uiso 1 1 calc R U . . .
H21C H 0.2170 0.5403 0.1854 0.075 Uiso 1 1 calc R U . . .
C22 C 0.38079(17) 0.50757(16) 0.29043(12) 0.0458(5) Uani 1 1 d . . . . .
H22A H 0.3834 0.5667 0.2640 0.069 Uiso 1 1 calc R U . . .
H22B H 0.4424 0.4744 0.3062 0.069 Uiso 1 1 calc R U . . .
H22C H 0.3644 0.5282 0.3289 0.069 Uiso 1 1 calc R U . . .
C23 C 0.31275(13) 0.35203(13) 0.37679(8) 0.0252(3) Uani 1 1 d . . . . .
H23 H 0.3721 0.3922 0.3944 0.030 Uiso 1 1 calc R U . . .
C24 C 0.32431(16) 0.25994(15) 0.42094(10) 0.0381(5) Uani 1 1 d . . . . .
H24A H 0.3405 0.2809 0.4675 0.057 Uiso 1 1 calc R U . . .
H24B H 0.3747 0.2175 0.4169 0.057 Uiso 1 1 calc R U . . .
H24C H 0.2652 0.2220 0.4068 0.057 Uiso 1 1 calc R U . . .
C25 C 0.23224(14) 0.41673(15) 0.38097(10) 0.0335(4) Uani 1 1 d . . . . .
H25A H 0.1723 0.3817 0.3595 0.050 Uiso 1 1 calc R U . . .
H25B H 0.2313 0.4806 0.3581 0.050 Uiso 1 1 calc R U . . .
H25C H 0.2414 0.4294 0.4279 0.050 Uiso 1 1 calc R U . . .
C26 C 0.35537(12) 0.25438(12) 0.12923(8) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.32701(14) 0.33022(13) 0.08112(9) 0.0274(4) Uani 1 1 d . . . . .
H27 H 0.2617 0.3424 0.0587 0.033 Uiso 1 1 calc R U . . .
C28 C 0.39255(16) 0.38841(14) 0.06533(10) 0.0350(4) Uani 1 1 d . . . . .
H28 H 0.3711 0.4395 0.0325 0.042 Uiso 1 1 calc R U . . .
C29 C 0.48851(15) 0.37299(14) 0.09669(10) 0.0342(4) Uani 1 1 d . . . . .
C30 C 0.56058(19) 0.43289(18) 0.07870(14) 0.0522(6) Uani 1 1 d . . . . .
H30A H 0.5617 0.4102 0.0354 0.078 Uiso 1 1 calc R U . . .
H30B H 0.6229 0.4232 0.1130 0.078 Uiso 1 1 calc R U . . .
H30C H 0.5439 0.5041 0.0760 0.078 Uiso 1 1 calc R U . . .
C31 C 0.51745(14) 0.29955(15) 0.14562(10) 0.0333(4) Uani 1 1 d . . . . .
H31 H 0.5829 0.2884 0.1683 0.040 Uiso 1 1 calc R U . . .
C32 C 0.45273(13) 0.24225(14) 0.16199(9) 0.0290(4) Uani 1 1 d . . . . .
H32 H 0.4748 0.1934 0.1963 0.035 Uiso 1 1 calc R U . . .
C33 C 0.14761(12) 0.20657(12) 0.08318(8) 0.0217(3) Uani 1 1 d . . . . .
C34 C 0.10145(13) 0.18430(13) 0.01560(9) 0.0272(4) Uani 1 1 d . . . . .
H34 H 0.1290 0.1372 -0.0053 0.033 Uiso 1 1 calc R U . . .
C35 C 0.01667(14) 0.22897(14) -0.02182(9) 0.0315(4) Uani 1 1 d . . . . .
H35 H -0.0135 0.2101 -0.0672 0.038 Uiso 1 1 calc R U . . .
C36 C -0.02499(14) 0.30091(14) 0.00577(10) 0.0305(4) Uani 1 1 d . . . . .
C37 C -0.11503(16) 0.35324(17) -0.03591(11) 0.0442(5) Uani 1 1 d . . . . .
H37A H -0.1578 0.3565 -0.0108 0.066 Uiso 1 1 calc R U . . .
H37B H -0.1451 0.3158 -0.0774 0.066 Uiso 1 1 calc R U . . .
H37C H -0.1004 0.4213 -0.0465 0.066 Uiso 1 1 calc R U . . .
C38 C 0.01971(15) 0.32375(14) 0.07278(10) 0.0331(4) Uani 1 1 d . . . . .
H38 H -0.0075 0.3719 0.0932 0.040 Uiso 1 1 calc R U . . .
C39 C 0.10367(14) 0.27737(13) 0.11045(9) 0.0285(4) Uani 1 1 d . . . . .
H39 H 0.1322 0.2944 0.1563 0.034 Uiso 1 1 calc R U . . .
C40 C 0.28986(12) 0.04846(12) 0.08274(8) 0.0230(3) Uani 1 1 d . . . . .
C41 C 0.37301(13) 0.03943(13) 0.06915(9) 0.0282(4) Uani 1 1 d . . . . .
H41 H 0.4203 0.0893 0.0853 0.034 Uiso 1 1 calc R U . . .
C42 C 0.38863(15) -0.04047(15) 0.03263(10) 0.0353(4) Uani 1 1 d . . . . .
H42 H 0.4463 -0.0441 0.0247 0.042 Uiso 1 1 calc R U . . .
C43 C 0.32167(15) -0.11473(14) 0.00764(9) 0.0352(4) Uani 1 1 d . . . . .
C44 C 0.3386(2) -0.20021(18) -0.03331(13) 0.0544(7) Uani 1 1 d . . . . .
H44A H 0.2972 -0.2564 -0.0331 0.082 Uiso 1 1 calc R U . . .
H44B H 0.4045 -0.2218 -0.0140 0.082 Uiso 1 1 calc R U . . .
H44C H 0.3251 -0.1777 -0.0793 0.082 Uiso 1 1 calc R U . . .
C45 C 0.23835(15) -0.10716(14) 0.02038(9) 0.0338(4) Uani 1 1 d . . . . .
H45 H 0.1912 -0.1570 0.0037 0.041 Uiso 1 1 calc R U . . .
C46 C 0.22294(14) -0.02744(13) 0.05734(9) 0.0275(4) Uani 1 1 d . . . . .
H46 H 0.1654 -0.0245 0.0655 0.033 Uiso 1 1 calc R U . . .
Ni1 Ni 0.18789(2) 0.20588(2) 0.24702(2) 0.02024(9) Uani 1 1 d . . . . .
P1 P 0.10342(3) 0.07880(3) 0.24540(2) 0.02145(10) Uani 1 1 d . . . . .
P2 P 0.29511(3) 0.31559(3) 0.28934(2) 0.02007(10) Uani 1 1 d . . . . .
Si1 Si 0.26851(3) 0.15613(3) 0.13437(2) 0.01866(11) Uani 1 1 d . . . . .
H1M H 0.1209(18) 0.2606(19) 0.2668(13) 0.049(7) Uiso 1 1 d . . . . .


_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
C1 C14 1.528(2) . ?
C1 C2 1.538(2) . ?
C1 Si1 1.9245(16) . ?
C1 Ni1 2.0559(15) . ?
C2 C3 1.402(2) . ?
C2 C7 1.412(2) . ?
C3 C4 1.403(2) . ?
C3 P1 1.8107(17) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.527(3) . ?
C8 C10 1.527(3) . ?
C8 P1 1.8583(18) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(3) . ?
C11 C13 1.523(3) . ?
C11 P1 1.8676(18) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.405(2) . ?
C14 C15 1.417(2) . ?
C15 C16 1.395(3) . ?
C15 P2 1.8178(17) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.527(3) . ?
C20 C22 1.534(3) . ?
C20 P2 1.8650(18) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(2) . ?
C23 C25 1.524(3) . ?
C23 P2 1.8593(17) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.399(2) . ?
C26 C32 1.403(3) . ?
C26 Si1 1.8900(17) . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.387(3) . ?
C29 C30 1.511(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C39 1.398(2) . ?
C33 C34 1.398(2) . ?
C33 Si1 1.8967(17) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C38 1.386(3) . ?
C36 C37 1.513(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.397(3) . ?
C40 C46 1.401(3) . ?
C40 Si1 1.9090(17) . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C45 1.389(3) . ?
C43 C44 1.515(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Ni1 P1 2.1187(5) . ?
Ni1 P2 2.1375(5) . ?
Ni1 H1M 1.43(3) . ?

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
C14 C1 C2 115.20(13) . . ?
C14 C1 Si1 110.93(10) . . ?
C2 C1 Si1 107.44(10) . . ?
C14 C1 Ni1 106.71(10) . . ?
C2 C1 Ni1 112.05(10) . . ?
Si1 C1 Ni1 103.97(7) . . ?
C3 C2 C7 115.70(15) . . ?
C3 C2 C1 119.85(14) . . ?
C7 C2 C1 124.38(14) . . ?
C2 C3 C4 122.38(16) . . ?
C2 C3 P1 114.83(12) . . ?
C4 C3 P1 122.77(14) . . ?
C5 C4 C3 119.99(17) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.01(16) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.99(16) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 121.86(16) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C9 C8 C10 110.07(17) . . ?
C9 C8 P1 112.06(13) . . ?
C10 C8 P1 111.19(13) . . ?
C9 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
P1 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 110.72(18) . . ?
C12 C11 P1 111.09(13) . . ?
C13 C11 P1 112.67(15) . . ?
C12 C11 H11 107.4 . . ?
C13 C11 H11 107.4 . . ?
P1 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 115.08(15) . . ?
C19 C14 C1 125.04(15) . . ?
C15 C14 C1 119.88(14) . . ?
C16 C15 C14 121.75(16) . . ?
C16 C15 P2 122.45(13) . . ?
C14 C15 P2 114.90(12) . . ?
C17 C16 C15 121.03(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.43(17) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C19 120.82(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 122.69(17) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C21 C20 C22 109.13(17) . . ?
C21 C20 P2 112.57(14) . . ?
C22 C20 P2 114.84(14) . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
P2 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 109.84(16) . . ?
C24 C23 P2 110.97(12) . . ?
C25 C23 P2 111.98(12) . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
P2 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C32 116.53(16) . . ?
C27 C26 Si1 120.37(14) . . ?
C32 C26 Si1 121.60(13) . . ?
C28 C27 C26 121.42(18) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 121.15(18) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C31 117.90(17) . . ?
C28 C29 C30 122.0(2) . . ?
C31 C29 C30 120.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 121.19(19) . . ?
C32 C31 H31 119.4 . . ?
C29 C31 H31 119.4 . . ?
C31 C32 C26 121.75(17) . . ?
C31 C32 H32 119.1 . . ?
C26 C32 H32 119.1 . . ?
C39 C33 C34 115.94(16) . . ?
C39 C33 Si1 120.38(13) . . ?
C34 C33 Si1 123.38(13) . . ?
C35 C34 C33 121.93(16) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 121.32(17) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C38 C36 C35 117.48(17) . . ?
C38 C36 C37 121.19(18) . . ?
C35 C36 C37 121.32(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 121.01(17) . . ?
C36 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C33 122.28(17) . . ?
C38 C39 H39 118.9 . . ?
C33 C39 H39 118.9 . . ?
C41 C40 C46 116.18(16) . . ?
C41 C40 Si1 122.45(13) . . ?
C46 C40 Si1 121.36(13) . . ?
C42 C41 C40 121.96(18) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 121.19(19) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C45 117.86(17) . . ?
C42 C43 C44 120.7(2) . . ?
C45 C43 C44 121.4(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 C46 120.96(18) . . ?
C43 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C40 121.85(18) . . ?
C45 C46 H46 119.1 . . ?
C40 C46 H46 119.1 . . ?
C1 Ni1 P1 89.72(5) . . ?
C1 Ni1 P2 90.88(5) . . ?
P1 Ni1 P2 157.02(2) . . ?
C1 Ni1 H1M 174.5(10) . . ?
P1 Ni1 H1M 85.7(10) . . ?
P2 Ni1 H1M 92.2(10) . . ?
C3 P1 C8 105.02(8) . . ?
C3 P1 C11 101.90(8) . . ?
C8 P1 C11 102.76(9) . . ?
C3 P1 Ni1 103.35(6) . . ?
C8 P1 Ni1 123.06(6) . . ?
C11 P1 Ni1 118.12(6) . . ?
C15 P2 C23 102.21(8) . . ?
C15 P2 C20 108.34(8) . . ?
C23 P2 C20 105.08(8) . . ?
C15 P2 Ni1 99.52(6) . . ?
C23 P2 Ni1 115.00(6) . . ?
C20 P2 Ni1 124.24(6) . . ?
C26 Si1 C33 105.81(7) . . ?
C26 Si1 C40 102.91(7) . . ?
C33 Si1 C40 105.10(7) . . ?
C26 Si1 C1 114.99(7) . . ?
C33 Si1 C1 114.28(7) . . ?
C40 Si1 C1 112.62(7) . . ?

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
C14 C1 C2 C3 127.14(16) . . . . ?
Si1 C1 C2 C3 -108.69(15) . . . . ?
Ni1 C1 C2 C3 4.91(19) . . . . ?
C14 C1 C2 C7 -56.1(2) . . . . ?
Si1 C1 C2 C7 68.10(18) . . . . ?
Ni1 C1 C2 C7 -178.30(13) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C4 178.69(16) . . . . ?
C7 C2 C3 P1 -179.98(12) . . . . ?
C1 C2 C3 P1 -2.9(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
P1 C3 C4 C5 -177.39(15) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C2 1.9(3) . . . . ?
C3 C2 C7 C6 -3.0(2) . . . . ?
C1 C2 C7 C6 -179.93(16) . . . . ?
C2 C1 C14 C19 25.1(2) . . . . ?
Si1 C1 C14 C19 -97.25(16) . . . . ?
Ni1 C1 C14 C19 150.12(14) . . . . ?
C2 C1 C14 C15 -154.69(14) . . . . ?
Si1 C1 C14 C15 83.00(15) . . . . ?
Ni1 C1 C14 C15 -29.63(17) . . . . ?
C19 C14 C15 C16 5.2(2) . . . . ?
C1 C14 C15 C16 -175.02(15) . . . . ?
C19 C14 C15 P2 -164.13(12) . . . . ?
C1 C14 C15 P2 15.64(19) . . . . ?
C14 C15 C16 C17 -3.3(3) . . . . ?
P2 C15 C16 C17 165.27(14) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 2.3(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 -3.6(2) . . . . ?
C1 C14 C19 C18 176.66(16) . . . . ?
C32 C26 C27 C28 1.9(2) . . . . ?
Si1 C26 C27 C28 -164.34(14) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C31 -1.7(3) . . . . ?
C27 C28 C29 C30 177.95(18) . . . . ?
C28 C29 C31 C32 1.0(3) . . . . ?
C30 C29 C31 C32 -178.63(18) . . . . ?
C29 C31 C32 C26 1.2(3) . . . . ?
C27 C26 C32 C31 -2.6(3) . . . . ?
Si1 C26 C32 C31 163.48(14) . . . . ?
C39 C33 C34 C35 -0.7(3) . . . . ?
Si1 C33 C34 C35 -174.49(14) . . . . ?
C33 C34 C35 C36 2.2(3) . . . . ?
C34 C35 C36 C38 -2.2(3) . . . . ?
C34 C35 C36 C37 177.03(19) . . . . ?
C35 C36 C38 C39 0.9(3) . . . . ?
C37 C36 C38 C39 -178.33(19) . . . . ?
C36 C38 C39 C33 0.5(3) . . . . ?
C34 C33 C39 C38 -0.6(3) . . . . ?
Si1 C33 C39 C38 173.38(15) . . . . ?
C46 C40 C41 C42 -0.2(3) . . . . ?
Si1 C40 C41 C42 178.64(14) . . . . ?
C40 C41 C42 C43 0.4(3) . . . . ?
C41 C42 C43 C45 -0.2(3) . . . . ?
C41 C42 C43 C44 178.69(18) . . . . ?
C42 C43 C45 C46 -0.2(3) . . . . ?
C44 C43 C45 C46 -179.10(19) . . . . ?
C43 C45 C46 C40 0.5(3) . . . . ?
C41 C40 C46 C45 -0.3(3) . . . . ?
Si1 C40 C46 C45 -179.08(14) . . . . ?
C2 C3 P1 C8 129.75(13) . . . . ?
C4 C3 P1 C8 -51.86(18) . . . . ?
C2 C3 P1 C11 -123.39(14) . . . . ?
C4 C3 P1 C11 55.01(18) . . . . ?
C2 C3 P1 Ni1 -0.36(14) . . . . ?
C4 C3 P1 Ni1 178.03(15) . . . . ?
C9 C8 P1 C3 -42.01(15) . . . . ?
C10 C8 P1 C3 -165.66(13) . . . . ?
C9 C8 P1 C11 -148.24(14) . . . . ?
C10 C8 P1 C11 88.10(15) . . . . ?
C9 C8 P1 Ni1 75.38(14) . . . . ?
C10 C8 P1 Ni1 -48.28(15) . . . . ?
C12 C11 P1 C3 48.83(16) . . . . ?
C13 C11 P1 C3 173.72(16) . . . . ?
C12 C11 P1 C8 157.45(14) . . . . ?
C13 C11 P1 C8 -77.66(17) . . . . ?
C12 C11 P1 Ni1 -63.51(15) . . . . ?
C13 C11 P1 Ni1 61.38(18) . . . . ?
C16 C15 P2 C23 -45.14(16) . . . . ?
C14 C15 P2 C23 124.11(13) . . . . ?
C16 C15 P2 C20 65.48(17) . . . . ?
C14 C15 P2 C20 -125.27(13) . . . . ?
C16 C15 P2 Ni1 -163.48(14) . . . . ?
C14 C15 P2 Ni1 5.77(13) . . . . ?
C24 C23 P2 C15 -56.18(15) . . . . ?
C25 C23 P2 C15 -179.32(13) . . . . ?
C24 C23 P2 C20 -169.24(14) . . . . ?
C25 C23 P2 C20 67.62(15) . . . . ?
C24 C23 P2 Ni1 50.54(15) . . . . ?
C25 C23 P2 Ni1 -72.60(13) . . . . ?
C21 C20 P2 C15 162.95(14) . . . . ?
C22 C20 P2 C15 -71.35(17) . . . . ?
C21 C20 P2 C23 -88.38(16) . . . . ?
C22 C20 P2 C23 37.32(18) . . . . ?
C21 C20 P2 Ni1 47.08(17) . . . . ?
C22 C20 P2 Ni1 172.78(13) . . . . ?
C27 C26 Si1 C33 -14.84(15) . . . . ?
C32 C26 Si1 C33 179.63(14) . . . . ?
C27 C26 Si1 C40 95.20(14) . . . . ?
C32 C26 Si1 C40 -70.33(15) . . . . ?
C27 C26 Si1 C1 -141.96(13) . . . . ?
C32 C26 Si1 C1 52.50(16) . . . . ?
C39 C33 Si1 C26 -80.53(15) . . . . ?
C34 C33 Si1 C26 92.98(15) . . . . ?
C39 C33 Si1 C40 170.99(14) . . . . ?
C34 C33 Si1 C40 -15.50(16) . . . . ?
C39 C33 Si1 C1 47.02(16) . . . . ?
C34 C33 Si1 C1 -139.47(14) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dsel109_0m
_database_code_depnum_ccdc_archive 'CCDC 1435804'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H57 Ni O3 P2 Si'
_chemical_formula_sum            'C46 H58 Ni O3 P2 Si'
_chemical_formula_weight         807.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5140(4)
_cell_length_b                   13.3974(3)
_cell_length_c                   21.7230(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.905(2)
_cell_angle_gamma                90
_cell_volume                     4159.06(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      72.46

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.979
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28858
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         72.511
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7978
_reflns_number_gt                7155
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.2.2'

_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)+(0.0588P)²+0.8328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7978
_refine_ls_number_parameters     527
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.060
_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 0.18422(2) 0.77276(2) 0.73726(2) 0.02525(8) Uani 1 1 d . . . . .
P1 P 0.10263(3) 0.89861(3) 0.73981(2) 0.02491(9) Uani 1 1 d . . . . .
P2 P 0.29021(3) 0.66402(3) 0.78103(2) 0.02617(10) Uani 1 1 d . . . . .
Si1 Si 0.26018(3) 0.83049(3) 0.62955(2) 0.02192(9) Uani 1 1 d . . . . .
O1 O 0.33840(11) 1.18205(11) 0.48128(7) 0.0482(3) Uani 1 1 d . . . . .
O2 O 0.49310(15) 0.51522(13) 0.56665(9) 0.0670(5) Uani 1 1 d . . . . .
O3 O -0.12488(10) 0.68405(12) 0.44523(7) 0.0483(3) Uani 1 1 d . . . . .
C1 C 0.27733(10) 0.86483(11) 0.71937(7) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.37660(10) 0.83517(11) 0.76688(7) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.39402(11) 0.73711(12) 0.79252(8) 0.0286(3) Uani 1 1 d . . . . .
C4 C 0.48419(12) 0.70461(14) 0.83249(9) 0.0364(4) Uani 1 1 d . . . . .
H4 H 0.4938 0.6371 0.8470 0.044 Uiso 1 1 calc R U . . .
C5 C 0.55943(11) 0.76905(15) 0.85122(9) 0.0374(4) Uani 1 1 d . . . . .
H5 H 0.6206 0.7468 0.8785 0.045 Uiso 1 1 calc R U . . .
C6 C 0.54368(11) 0.86677(14) 0.82928(9) 0.0354(4) Uani 1 1 d . . . . .
H6 H 0.5942 0.9128 0.8429 0.042 Uiso 1 1 calc R U . . .
C7 C 0.45474(11) 0.89858(13) 0.78751(9) 0.0305(3) Uani 1 1 d . . . . .
C8 C 0.29825(15) 0.54285(13) 0.74120(10) 0.0406(4) Uani 1 1 d . . . . .
H8 H 0.3208 0.5588 0.7050 0.049 Uiso 1 1 calc R U . . .
C9 C 0.20202(18) 0.49426(15) 0.70713(12) 0.0588(6) Uani 1 1 d . . . . .
H9A H 0.2074 0.4354 0.6821 0.088 Uiso 1 1 calc R U . . .
H9B H 0.1586 0.5422 0.6764 0.088 Uiso 1 1 calc R U . . .
H9C H 0.1784 0.4741 0.7411 0.088 Uiso 1 1 calc R U . . .
C10 C 0.36726(18) 0.46731(16) 0.78727(12) 0.0547(5) Uani 1 1 d . . . . .
H10A H 0.3481 0.4499 0.8239 0.082 Uiso 1 1 calc R U . . .
H10B H 0.4301 0.4966 0.8056 0.082 Uiso 1 1 calc R U . . .
H10C H 0.3678 0.4071 0.7618 0.082 Uiso 1 1 calc R U . . .
C11 C 0.30885(11) 0.63267(12) 0.86877(8) 0.0297(3) Uani 1 1 d . . . . .
H11 H 0.3681 0.5933 0.8886 0.036 Uiso 1 1 calc R U . . .
C12 C 0.32023(13) 0.72766(14) 0.90996(9) 0.0386(4) Uani 1 1 d . . . . .
H12A H 0.2617 0.7658 0.8929 0.058 Uiso 1 1 calc R U . . .
H12B H 0.3708 0.7683 0.9067 0.058 Uiso 1 1 calc R U . . .
H12C H 0.3355 0.7100 0.9568 0.058 Uiso 1 1 calc R U . . .
C13 C 0.22927(12) 0.56962(15) 0.87292(9) 0.0389(4) Uani 1 1 d . . . . .
H13A H 0.2379 0.5619 0.9198 0.058 Uiso 1 1 calc R U . . .
H13B H 0.2295 0.5037 0.8534 0.058 Uiso 1 1 calc R U . . .
H13C H 0.1694 0.6027 0.8482 0.058 Uiso 1 1 calc R U . . .
C14 C 0.25215(10) 0.97573(11) 0.72011(7) 0.0225(3) Uani 1 1 d . . . . .
C15 C 0.16873(11) 1.00250(11) 0.72697(8) 0.0256(3) Uani 1 1 d . . . . .
C16 C 0.14040(12) 1.10192(13) 0.72526(10) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.0826 1.1169 0.7288 0.043 Uiso 1 1 calc R U . . .
C17 C 0.19569(14) 1.17845(13) 0.71850(10) 0.0393(4) Uani 1 1 d . . . . .
H17 H 0.1775 1.2461 0.7187 0.047 Uiso 1 1 calc R U . . .
C18 C 0.27834(12) 1.15462(12) 0.71136(9) 0.0335(3) Uani 1 1 d . . . . .
H18 H 0.3171 1.2065 0.7067 0.040 Uiso 1 1 calc R U . . .
C19 C 0.30489(11) 1.05595(12) 0.71092(8) 0.0269(3) Uani 1 1 d . . . . .
C20 C -0.02005(11) 0.91960(13) 0.68163(9) 0.0334(3) Uani 1 1 d . . . . .
H20 H -0.0463 0.9744 0.7003 0.040 Uiso 1 1 calc R U . . .
C21 C -0.02648(13) 0.95217(15) 0.61258(10) 0.0432(4) Uani 1 1 d . . . . .
H21A H -0.0017 0.8992 0.5930 0.065 Uiso 1 1 calc R U . . .
H21B H 0.0102 1.0132 0.6168 0.065 Uiso 1 1 calc R U . . .
H21C H -0.0920 0.9650 0.5837 0.065 Uiso 1 1 calc R U . . .
C22 C -0.07992(13) 0.82628(16) 0.67520(12) 0.0482(5) Uani 1 1 d . . . . .
H22A H -0.1441 0.8393 0.6437 0.072 Uiso 1 1 calc R U . . .
H22B H -0.0802 0.8092 0.7190 0.072 Uiso 1 1 calc R U . . .
H22C H -0.0538 0.7706 0.6588 0.072 Uiso 1 1 calc R U . . .
C26 C 0.13652(10) 0.79237(12) 0.57503(8) 0.0262(3) Uani 1 1 d . . . . .
C27 C 0.09017(12) 0.71999(12) 0.59648(8) 0.0313(3) Uani 1 1 d . . . . .
H27 H 0.1189 0.6960 0.6410 0.038 Uiso 1 1 calc R U . . .
C28 C 0.00328(13) 0.68100(13) 0.55537(9) 0.0353(4) Uani 1 1 d . . . . .
H28 H -0.0259 0.6311 0.5717 0.042 Uiso 1 1 calc R U . . .
C29 C -0.03990(12) 0.71600(14) 0.49053(9) 0.0348(4) Uani 1 1 d . . . . .
C30 C -0.17348(16) 0.6121(2) 0.46691(13) 0.0611(6) Uani 1 1 d . . . . .
H30A H -0.1359 0.5511 0.4802 0.092 Uiso 1 1 calc R U . . .
H30B H -0.2334 0.5969 0.4304 0.092 Uiso 1 1 calc R U . . .
H30C H -0.1849 0.6384 0.5052 0.092 Uiso 1 1 calc R U . . .
C31 C 0.00352(13) 0.78896(14) 0.46757(9) 0.0361(4) Uani 1 1 d . . . . .
H31 H -0.0265 0.8142 0.4234 0.043 Uiso 1 1 calc R U . . .
C32 C 0.09069(12) 0.82531(13) 0.50875(8) 0.0329(3) Uani 1 1 d . . . . .
H32 H 0.1202 0.8738 0.4917 0.039 Uiso 1 1 calc R U . . .
C33 C 0.33580(12) 0.72481(11) 0.62168(8) 0.0282(3) Uani 1 1 d . . . . .
C34 C 0.29612(14) 0.65153(13) 0.57237(9) 0.0360(4) Uani 1 1 d . . . . .
H34 H 0.2300 0.6493 0.5495 0.043 Uiso 1 1 calc R U . . .
C35 C 0.35014(17) 0.58267(15) 0.55607(10) 0.0457(5) Uani 1 1 d . . . . .
H35 H 0.3209 0.5335 0.5230 0.055 Uiso 1 1 calc R U . . .
C36 C 0.44720(17) 0.58513(15) 0.58791(10) 0.0460(5) Uani 1 1 d . . . . .
C37 C 0.5922(2) 0.5202(2) 0.59179(14) 0.0732(9) Uani 1 1 d . . . . .
H37A H 0.6113 0.5846 0.5798 0.110 Uiso 1 1 calc R U . . .
H37B H 0.6160 0.4661 0.5724 0.110 Uiso 1 1 calc R U . . .
H37C H 0.6177 0.5133 0.6405 0.110 Uiso 1 1 calc R U . . .
C38 C 0.48927(14) 0.65502(15) 0.63776(10) 0.0414(4) Uani 1 1 d . . . . .
H38 H 0.5554 0.6563 0.6606 0.050 Uiso 1 1 calc R U . . .
C39 C 0.43360(13) 0.72344(13) 0.65418(9) 0.0331(3) Uani 1 1 d . . . . .
H39 H 0.4630 0.7707 0.6886 0.040 Uiso 1 1 calc R U . . .
C40 C 0.28789(10) 0.93863(11) 0.58392(7) 0.0247(3) Uani 1 1 d . . . . .
C41 C 0.36900(11) 0.94226(12) 0.57066(8) 0.0283(3) Uani 1 1 d . . . . .
H41 H 0.4120 0.8883 0.5850 0.034 Uiso 1 1 calc R U . . .
C42 C 0.38948(11) 1.02213(13) 0.53719(8) 0.0324(3) Uani 1 1 d . . . . .
H42 H 0.4455 1.0223 0.5293 0.039 Uiso 1 1 calc R U . . .
C43 C 0.32707(13) 1.10097(13) 0.51568(8) 0.0338(4) Uani 1 1 d . . . . .
C44 C 0.4217(2) 1.1861(2) 0.46877(14) 0.0664(7) Uani 1 1 d . . . . .
H44A H 0.4759 1.1916 0.5113 0.100 Uiso 1 1 calc R U . . .
H44B H 0.4196 1.2444 0.4409 0.100 Uiso 1 1 calc R U . . .
H44C H 0.4271 1.1253 0.4455 0.100 Uiso 1 1 calc R U . . .
C45 C 0.24572(12) 1.10045(12) 0.52835(8) 0.0325(3) Uani 1 1 d . . . . .
H45 H 0.2031 1.1547 0.5140 0.039 Uiso 1 1 calc R U . . .
C46 C 0.22713(11) 1.02092(12) 0.56179(8) 0.0294(3) Uani 1 1 d . . . . .
H46 H 0.1714 1.0218 0.5701 0.035 Uiso 1 1 calc R U . . .
C25A C 0.1816(3) 0.9702(3) 0.87169(18) 0.0552(11) Uani 0.599(6) 1 d . U P A 1
H25A H 0.2027 1.0302 0.8558 0.083 Uiso 0.599(6) 1 calc R U P A 1
H25B H 0.2280 0.9169 0.8793 0.083 Uiso 0.599(6) 1 calc R U P A 1
H25C H 0.1744 0.9852 0.9136 0.083 Uiso 0.599(6) 1 calc R U P A 1
C23A C 0.0887(4) 0.9367(4) 0.8198(3) 0.0408(11) Uani 0.599(6) 1 d . U P A 1
H23A H 0.0448 0.9947 0.8092 0.049 Uiso 0.599(6) 1 calc R U P A 1
C24A C 0.0500(14) 0.8573(11) 0.8473(9) 0.070(4) Uani 0.599(6) 1 d . U P A 1
H24A H -0.0101 0.8356 0.8135 0.105 Uiso 0.599(6) 1 calc R U P A 1
H24B H 0.0406 0.8821 0.8866 0.105 Uiso 0.599(6) 1 calc R U P A 1
H24C H 0.0935 0.8007 0.8602 0.105 Uiso 0.599(6) 1 calc R U P A 1
C25B C 0.0932(4) 1.0167(4) 0.8454(3) 0.0528(16) Uani 0.401(6) 1 d . U P A 2
H25D H 0.1334 1.0666 0.8369 0.079 Uiso 0.401(6) 1 calc R U P A 2
H25E H 0.1024 1.0191 0.8927 0.079 Uiso 0.401(6) 1 calc R U P A 2
H25F H 0.0276 1.0311 0.8176 0.079 Uiso 0.401(6) 1 calc R U P A 2
C23B C 0.1189(5) 0.9114(6) 0.8284(3) 0.0328(15) Uani 0.401(6) 1 d . U P A 2
H23B H 0.1864 0.8993 0.8565 0.039 Uiso 0.401(6) 1 calc R U P A 2
C24B C 0.0585(18) 0.8302(16) 0.8485(12) 0.055(3) Uani 0.401(6) 1 d . U P A 2
H24D H 0.0731 0.7633 0.8370 0.082 Uiso 0.401(6) 1 calc R U P A 2
H24E H -0.0083 0.8438 0.8242 0.082 Uiso 0.401(6) 1 calc R U P A 2
H24F H 0.0738 0.8338 0.8967 0.082 Uiso 0.401(6) 1 calc R U P A 2
H1M H 0.1196(17) 0.7145(18) 0.7520(12) 0.050(7) Uiso 1 1 d . . . . .
H19 H 0.3553(14) 1.0427(14) 0.7017(9) 0.027(5) Uiso 1 1 d . . . . .
H7 H 0.4486(14) 0.9667(17) 0.7754(10) 0.033(5) Uiso 1 1 d . . . . .


_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 2.0483(14) . ?
Ni1 P1 2.1220(5) . ?
Ni1 P2 2.1244(4) . ?
Ni1 H1M 1.40(2) . ?
P1 C15 1.8136(16) . ?
P1 C23B 1.848(7) . ?
P1 C20 1.8510(16) . ?
P1 C23A 1.903(5) . ?
P2 C3 1.8170(17) . ?
P2 C11 1.8611(16) . ?
P2 C8 1.8665(18) . ?
Si1 C33 1.8884(16) . ?
Si1 C26 1.8908(15) . ?
Si1 C40 1.8969(15) . ?
Si1 C1 1.9198(15) . ?
O1 C43 1.368(2) . ?
O1 C44 1.422(3) . ?
O2 C36 1.361(2) . ?
O2 C37 1.419(4) . ?
O3 C29 1.371(2) . ?
O3 C30 1.413(3) . ?
C1 C2 1.5354(19) . ?
C1 C14 1.538(2) . ?
C2 C7 1.403(2) . ?
C2 C3 1.411(2) . ?
C3 C4 1.398(2) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.94(2) . ?
C8 C10 1.529(3) . ?
C8 C9 1.530(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(2) . ?
C11 C13 1.527(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(2) . ?
C14 C19 1.411(2) . ?
C15 C16 1.399(2) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.90(2) . ?
C20 C21 1.528(3) . ?
C20 C22 1.531(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 C27 1.391(2) . ?
C26 C32 1.406(2) . ?
C27 C28 1.397(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.385(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.387(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C39 1.402(2) . ?
C33 C34 1.406(2) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C38 1.388(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.398(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.397(2) . ?
C40 C46 1.408(2) . ?
C41 C42 1.398(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C45 1.392(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.382(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C25A C23A 1.511(7) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C23A C24A 1.458(16) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25B C23B 1.550(8) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C23B C24B 1.60(2) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 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
C1 Ni1 P1 89.91(4) . . ?
C1 Ni1 P2 91.02(4) . . ?
P1 Ni1 P2 154.01(2) . . ?
C1 Ni1 H1M 176.4(10) . . ?
P1 Ni1 H1M 87.1(10) . . ?
P2 Ni1 H1M 90.8(10) . . ?
C15 P1 C23B 103.4(3) . . ?
C15 P1 C20 105.73(7) . . ?
C23B P1 C20 112.6(2) . . ?
C15 P1 C23A 101.93(18) . . ?
C20 P1 C23A 97.54(19) . . ?
C15 P1 Ni1 103.12(5) . . ?
C23B P1 Ni1 105.1(2) . . ?
C20 P1 Ni1 124.63(6) . . ?
C23A P1 Ni1 121.17(17) . . ?
C3 P2 C11 101.82(7) . . ?
C3 P2 C8 108.47(9) . . ?
C11 P2 C8 105.46(8) . . ?
C3 P2 Ni1 100.50(5) . . ?
C11 P2 Ni1 113.44(5) . . ?
C8 P2 Ni1 124.66(7) . . ?
C33 Si1 C26 104.80(7) . . ?
C33 Si1 C40 104.49(7) . . ?
C26 Si1 C40 105.08(7) . . ?
C33 Si1 C1 115.24(7) . . ?
C26 Si1 C1 114.00(6) . . ?
C40 Si1 C1 112.22(6) . . ?
C43 O1 C44 117.05(17) . . ?
C36 O2 C37 117.9(2) . . ?
C29 O3 C30 117.56(16) . . ?
C2 C1 C14 115.82(12) . . ?
C2 C1 Si1 109.09(9) . . ?
C14 C1 Si1 107.86(9) . . ?
C2 C1 Ni1 108.27(9) . . ?
C14 C1 Ni1 112.28(9) . . ?
Si1 C1 Ni1 102.67(7) . . ?
C7 C2 C3 115.37(14) . . ?
C7 C2 C1 125.02(14) . . ?
C3 C2 C1 119.61(13) . . ?
C4 C3 C2 121.77(15) . . ?
C4 C3 P2 122.45(13) . . ?
C2 C3 P2 115.09(11) . . ?
C5 C4 C3 121.02(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.38(15) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 120.84(16) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 122.50(16) . . ?
C6 C7 H7 116.4(13) . . ?
C2 C7 H7 121.0(13) . . ?
C10 C8 C9 109.75(17) . . ?
C10 C8 P2 115.36(14) . . ?
C9 C8 P2 111.45(15) . . ?
C10 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
P2 C8 H8 106.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 109.77(15) . . ?
C12 C11 P2 110.41(11) . . ?
C13 C11 P2 112.23(12) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
P2 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 115.41(13) . . ?
C15 C14 C1 119.71(13) . . ?
C19 C14 C1 124.80(13) . . ?
C16 C15 C14 122.21(14) . . ?
C16 C15 P1 122.98(12) . . ?
C14 C15 P1 114.81(11) . . ?
C17 C16 C15 120.55(15) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.71(16) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.70(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 122.36(15) . . ?
C18 C19 H19 118.5(13) . . ?
C14 C19 H19 119.0(13) . . ?
C21 C20 C22 109.76(17) . . ?
C21 C20 P1 111.76(12) . . ?
C22 C20 P1 111.37(13) . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
P1 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 C32 116.14(14) . . ?
C27 C26 Si1 120.61(12) . . ?
C32 C26 Si1 122.82(12) . . ?
C26 C27 C28 122.86(16) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 119.22(16) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
O3 C29 C28 125.00(17) . . ?
O3 C29 C31 115.36(16) . . ?
C28 C29 C31 119.64(16) . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 120.26(16) . . ?
C29 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C26 121.85(16) . . ?
C31 C32 H32 119.1 . . ?
C26 C32 H32 119.1 . . ?
C39 C33 C34 116.20(15) . . ?
C39 C33 Si1 123.55(13) . . ?
C34 C33 Si1 119.29(13) . . ?
C35 C34 C33 122.14(19) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 120.25(19) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
O2 C36 C38 125.4(2) . . ?
O2 C36 C35 115.0(2) . . ?
C38 C36 C35 119.55(17) . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 119.48(19) . . ?
C36 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C33 122.34(18) . . ?
C38 C39 H39 118.8 . . ?
C33 C39 H39 118.8 . . ?
C41 C40 C46 116.09(14) . . ?
C41 C40 Si1 122.68(12) . . ?
C46 C40 Si1 121.24(11) . . ?
C40 C41 C42 122.62(15) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C43 C42 C41 119.25(15) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
O1 C43 C42 124.62(17) . . ?
O1 C43 C45 115.54(17) . . ?
C42 C43 C45 119.85(15) . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C43 119.90(16) . . ?
C46 C45 H45 120.1 . . ?
C43 C45 H45 120.1 . . ?
C45 C46 C40 122.29(15) . . ?
C45 C46 H46 118.9 . . ?
C40 C46 H46 118.9 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C23A C25A 109.7(8) . . ?
C24A C23A P1 112.9(7) . . ?
C25A C23A P1 110.3(3) . . ?
C24A C23A H23A 107.9 . . ?
C25A C23A H23A 107.9 . . ?
P1 C23A H23A 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C25B C23B C24B 108.7(9) . . ?
C25B C23B P1 113.0(4) . . ?
C24B C23B P1 111.3(9) . . ?
C25B C23B H23B 107.9 . . ?
C24B C23B H23B 107.9 . . ?
P1 C23B H23B 107.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
C14 C1 C2 C7 -28.7(2) . . . . ?
Si1 C1 C2 C7 93.18(16) . . . . ?
Ni1 C1 C2 C7 -155.80(13) . . . . ?
C14 C1 C2 C3 151.90(14) . . . . ?
Si1 C1 C2 C3 -86.23(14) . . . . ?
Ni1 C1 C2 C3 24.79(16) . . . . ?
C7 C2 C3 C4 -3.6(2) . . . . ?
C1 C2 C3 C4 175.86(15) . . . . ?
C7 C2 C3 P2 167.11(12) . . . . ?
C1 C2 C3 P2 -13.42(19) . . . . ?
C11 P2 C3 C4 49.61(17) . . . . ?
C8 P2 C3 C4 -61.31(17) . . . . ?
Ni1 P2 C3 C4 166.49(14) . . . . ?
C11 P2 C3 C2 -121.04(13) . . . . ?
C8 P2 C3 C2 128.04(13) . . . . ?
Ni1 P2 C3 C2 -4.15(13) . . . . ?
C2 C3 C4 C5 3.2(3) . . . . ?
P2 C3 C4 C5 -166.79(14) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 -2.1(3) . . . . ?
C5 C6 C7 C2 1.6(3) . . . . ?
C3 C2 C7 C6 1.2(2) . . . . ?
C1 C2 C7 C6 -178.21(15) . . . . ?
C3 P2 C8 C10 74.69(17) . . . . ?
C11 P2 C8 C10 -33.76(18) . . . . ?
Ni1 P2 C8 C10 -167.64(13) . . . . ?
C3 P2 C8 C9 -159.29(14) . . . . ?
C11 P2 C8 C9 92.26(15) . . . . ?
Ni1 P2 C8 C9 -41.62(17) . . . . ?
C3 P2 C11 C12 57.31(13) . . . . ?
C8 P2 C11 C12 170.50(12) . . . . ?
Ni1 P2 C11 C12 -49.76(13) . . . . ?
C3 P2 C11 C13 -179.87(12) . . . . ?
C8 P2 C11 C13 -66.68(14) . . . . ?
Ni1 P2 C11 C13 73.06(13) . . . . ?
C2 C1 C14 C15 -130.04(14) . . . . ?
Si1 C1 C14 C15 107.44(13) . . . . ?
Ni1 C1 C14 C15 -4.96(17) . . . . ?
C2 C1 C14 C19 53.32(19) . . . . ?
Si1 C1 C14 C19 -69.20(16) . . . . ?
Ni1 C1 C14 C19 178.40(12) . . . . ?
C19 C14 C15 C16 -0.4(2) . . . . ?
C1 C14 C15 C16 -177.37(15) . . . . ?
C19 C14 C15 P1 -179.24(11) . . . . ?
C1 C14 C15 P1 3.81(18) . . . . ?
C23B P1 C15 C16 -70.4(3) . . . . ?
C20 P1 C15 C16 48.09(16) . . . . ?
C23A P1 C15 C16 -53.4(2) . . . . ?
Ni1 P1 C15 C16 -179.71(13) . . . . ?
C23B P1 C15 C14 108.4(2) . . . . ?
C20 P1 C15 C14 -133.10(12) . . . . ?
C23A P1 C15 C14 125.4(2) . . . . ?
Ni1 P1 C15 C14 -0.90(12) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
P1 C15 C16 C17 176.90(15) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 -2.4(3) . . . . ?
C15 C14 C19 C18 2.5(2) . . . . ?
C1 C14 C19 C18 179.30(15) . . . . ?
C15 P1 C20 C21 43.74(15) . . . . ?
C23B P1 C20 C21 156.0(3) . . . . ?
C23A P1 C20 C21 148.4(2) . . . . ?
Ni1 P1 C20 C21 -75.01(14) . . . . ?
C15 P1 C20 C22 166.90(13) . . . . ?
C23B P1 C20 C22 -80.8(3) . . . . ?
C23A P1 C20 C22 -88.4(2) . . . . ?
Ni1 P1 C20 C22 48.15(16) . . . . ?
C33 Si1 C26 C27 75.95(14) . . . . ?
C40 Si1 C26 C27 -174.23(13) . . . . ?
C1 Si1 C26 C27 -50.96(15) . . . . ?
C33 Si1 C26 C32 -96.26(15) . . . . ?
C40 Si1 C26 C32 13.56(16) . . . . ?
C1 Si1 C26 C32 136.83(14) . . . . ?
C32 C26 C27 C28 0.2(3) . . . . ?
Si1 C26 C27 C28 -172.50(14) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C30 O3 C29 C28 2.0(3) . . . . ?
C30 O3 C29 C31 -177.9(2) . . . . ?
C27 C28 C29 O3 179.97(18) . . . . ?
C27 C28 C29 C31 -0.1(3) . . . . ?
O3 C29 C31 C32 -178.67(17) . . . . ?
C28 C29 C31 C32 1.4(3) . . . . ?
C29 C31 C32 C26 -1.9(3) . . . . ?
C27 C26 C32 C31 1.1(3) . . . . ?
Si1 C26 C32 C31 173.65(14) . . . . ?
C26 Si1 C33 C39 179.49(13) . . . . ?
C40 Si1 C33 C39 69.24(15) . . . . ?
C1 Si1 C33 C39 -54.37(15) . . . . ?
C26 Si1 C33 C34 11.13(15) . . . . ?
C40 Si1 C33 C34 -99.12(13) . . . . ?
C1 Si1 C33 C34 137.26(13) . . . . ?
C39 C33 C34 C35 -0.8(2) . . . . ?
Si1 C33 C34 C35 168.43(14) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C37 O2 C36 C38 -7.4(3) . . . . ?
C37 O2 C36 C35 173.40(19) . . . . ?
C34 C35 C36 O2 -178.50(17) . . . . ?
C34 C35 C36 C38 2.2(3) . . . . ?
O2 C36 C38 C39 179.30(18) . . . . ?
C35 C36 C38 C39 -1.5(3) . . . . ?
C36 C38 C39 C33 -0.4(3) . . . . ?
C34 C33 C39 C38 1.5(2) . . . . ?
Si1 C33 C39 C38 -167.19(13) . . . . ?
C33 Si1 C40 C41 -19.34(15) . . . . ?
C26 Si1 C40 C41 -129.39(13) . . . . ?
C1 Si1 C40 C41 106.20(13) . . . . ?
C33 Si1 C40 C46 161.14(13) . . . . ?
C26 Si1 C40 C46 51.09(14) . . . . ?
C1 Si1 C40 C46 -73.31(14) . . . . ?
C46 C40 C41 C42 -0.3(2) . . . . ?
Si1 C40 C41 C42 -179.81(12) . . . . ?
C40 C41 C42 C43 -0.4(2) . . . . ?
C44 O1 C43 C42 -1.9(3) . . . . ?
C44 O1 C43 C45 178.63(19) . . . . ?
C41 C42 C43 O1 -178.55(16) . . . . ?
C41 C42 C43 C45 0.9(3) . . . . ?
O1 C43 C45 C46 178.89(15) . . . . ?
C42 C43 C45 C46 -0.6(3) . . . . ?
C43 C45 C46 C40 -0.2(3) . . . . ?
C41 C40 C46 C45 0.6(2) . . . . ?
Si1 C40 C46 C45 -179.88(13) . . . . ?
C15 P1 C23B C25B 53.0(5) . . . . ?
C20 P1 C23B C25B -60.7(6) . . . . ?
C23A P1 C23B C25B -33.8(10) . . . . ?
Ni1 P1 C23B C25B 160.8(5) . . . . ?
C15 P1 C23B C24B 175.6(9) . . . . ?
C20 P1 C23B C24B 61.9(10) . . . . ?
C23A P1 C23B C24B 88.9(16) . . . . ?
Ni1 P1 C23B C24B -76.6(10) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dsel62_0m
_database_code_depnum_ccdc_archive 'CCDC 1435805'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H48 Ni P2 Si '
_chemical_formula_sum            'C33 H48 Ni P2 Si'
_chemical_formula_weight         593.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.2625(12)
_cell_length_b                   8.1482(5)
_cell_length_c                   21.5259(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.717(4)
_cell_angle_gamma                90.00
_cell_volume                     3196.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5525
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      66.74

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20443
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         67.01
_reflns_number_total             5623
_reflns_number_gt                4983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  4.8.9'

_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)+(0.0542P)²+0.7920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5623
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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 0.204812(15) 0.25500(3) 0.077302(12) 0.02186(9) Uani 1 1 d . . .
P1 P 0.12896(2) 0.23163(5) 0.147546(19) 0.02086(10) Uani 1 1 d . . .
Si1 Si 0.32481(2) 0.17946(5) 0.17266(2) 0.02132(11) Uani 1 1 d . . .
P2 P 0.25396(2) 0.37643(5) 0.004610(18) 0.02210(11) Uani 1 1 d . . .
C29 C 0.47035(11) 0.2640(2) 0.22238(9) 0.0337(4) Uani 1 1 d . . .
H29 H 0.4472 0.2941 0.2590 0.040 Uiso 1 1 calc R . .
C2 C 0.23334(9) 0.45643(19) 0.18666(7) 0.0196(3) Uani 1 1 d . . .
C27 C 0.30620(10) 0.1493(3) 0.25697(9) 0.0337(4) Uani 1 1 d . . .
H27A H 0.3313 0.0500 0.2728 0.051 Uiso 1 1 calc R . .
H27B H 0.2533 0.1378 0.2608 0.051 Uiso 1 1 calc R . .
H27C H 0.3244 0.2444 0.2812 0.051 Uiso 1 1 calc R . .
C19 C 0.39233(9) 0.5559(2) 0.13983(8) 0.0235(3) Uani 1 1 d . . .
H19 H 0.3949 0.5559 0.1840 0.028 Uiso 1 1 calc R . .
C28 C 0.42787(9) 0.1981(2) 0.17207(8) 0.0264(4) Uani 1 1 d . . .
C16 C 0.38883(10) 0.5534(2) 0.01116(8) 0.0297(4) Uani 1 1 d . . .
H16 H 0.3878 0.5506 -0.0330 0.036 Uiso 1 1 calc R . .
C26 C 0.30001(11) -0.0115(2) 0.12670(9) 0.0331(4) Uani 1 1 d . . .
H26A H 0.2879 0.0178 0.0831 0.050 Uiso 1 1 calc R . .
H26B H 0.2575 -0.0642 0.1438 0.050 Uiso 1 1 calc R . .
H26C H 0.3417 -0.0875 0.1293 0.050 Uiso 1 1 calc R . .
C4 C 0.12520(9) 0.4579(2) 0.24806(8) 0.0254(3) Uani 1 1 d . . .
H4 H 0.0802 0.4086 0.2578 0.030 Uiso 1 1 calc R . .
C5 C 0.14997(10) 0.5950(2) 0.28073(8) 0.0283(4) Uani 1 1 d . . .
H5 H 0.1231 0.6390 0.3132 0.034 Uiso 1 1 calc R . .
C14 C 0.33408(8) 0.47361(19) 0.10731(7) 0.0200(3) Uani 1 1 d . . .
C1 C 0.27680(8) 0.37169(19) 0.13864(7) 0.0196(3) Uani 1 1 d . . .
C6 C 0.21493(10) 0.6667(2) 0.26503(8) 0.0293(4) Uani 1 1 d . . .
H6 H 0.2319 0.7635 0.2859 0.035 Uiso 1 1 calc R . .
C7 C 0.25553(9) 0.5994(2) 0.21932(8) 0.0251(3) Uani 1 1 d . . .
H7 H 0.2999 0.6514 0.2097 0.030 Uiso 1 1 calc R . .
C11 C 0.03315(10) 0.2971(2) 0.12591(9) 0.0311(4) Uani 1 1 d . . .
H11 H 0.0051 0.2923 0.1642 0.037 Uiso 1 1 calc R . .
C3 C 0.16474(9) 0.3902(2) 0.20104(7) 0.0213(3) Uani 1 1 d . . .
C33 C 0.46433(11) 0.1535(3) 0.11971(10) 0.0355(4) Uani 1 1 d . . .
H33 H 0.4373 0.1064 0.0850 0.043 Uiso 1 1 calc R . .
C23 C 0.19620(10) 0.5522(2) -0.02461(8) 0.0300(4) Uani 1 1 d . . .
H23 H 0.1461 0.5084 -0.0364 0.036 Uiso 1 1 calc R . .
C25 C 0.18896(11) 0.6751(2) 0.02818(9) 0.0365(4) Uani 1 1 d . . .
H25A H 0.2360 0.7307 0.0372 0.055 Uiso 1 1 calc R . .
H25B H 0.1749 0.6172 0.0655 0.055 Uiso 1 1 calc R . .
H25C H 0.1513 0.7564 0.0157 0.055 Uiso 1 1 calc R . .
C17 C 0.44475(10) 0.6350(3) 0.04456(9) 0.0343(4) Uani 1 1 d . . .
H17 H 0.4820 0.6894 0.0236 0.041 Uiso 1 1 calc R . .
C24 C 0.22321(14) 0.6388(3) -0.08157(10) 0.0481(5) Uani 1 1 d . . .
H24A H 0.1912 0.7325 -0.0924 0.072 Uiso 1 1 calc R . .
H24B H 0.2223 0.5620 -0.1166 0.072 Uiso 1 1 calc R . .
H24C H 0.2735 0.6777 -0.0723 0.072 Uiso 1 1 calc R . .
C18 C 0.44591(10) 0.6367(2) 0.10921(9) 0.0296(4) Uani 1 1 d . . .
H18 H 0.4838 0.6939 0.1325 0.036 Uiso 1 1 calc R . .
C13 C -0.00542(13) 0.1866(3) 0.07710(13) 0.0569(7) Uani 1 1 d . . .
H13A H -0.0529 0.2346 0.0634 0.085 Uiso 1 1 calc R . .
H13B H -0.0131 0.0779 0.0951 0.085 Uiso 1 1 calc R . .
H13C H 0.0249 0.1760 0.0414 0.085 Uiso 1 1 calc R . .
C20 C 0.28199(11) 0.2724(2) -0.06594(8) 0.0337(4) Uani 1 1 d . . .
H20 H 0.3049 0.3554 -0.0929 0.040 Uiso 1 1 calc R . .
C12 C 0.03080(12) 0.4725(3) 0.10245(12) 0.0478(6) Uani 1 1 d . . .
H12A H 0.0563 0.4796 0.0639 0.072 Uiso 1 1 calc R . .
H12B H 0.0550 0.5446 0.1339 0.072 Uiso 1 1 calc R . .
H12C H -0.0204 0.5067 0.0944 0.072 Uiso 1 1 calc R . .
C10 C 0.09045(15) -0.1028(3) 0.15398(11) 0.0512(6) Uani 1 1 d . . .
H10A H 0.1049 -0.2068 0.1741 0.077 Uiso 1 1 calc R . .
H10B H 0.1099 -0.0978 0.1127 0.077 Uiso 1 1 calc R . .
H10C H 0.0368 -0.0953 0.1498 0.077 Uiso 1 1 calc R . .
C15 C 0.33384(9) 0.4753(2) 0.04204(8) 0.0229(3) Uani 1 1 d . . .
C31 C 0.57962(12) 0.2428(3) 0.16782(13) 0.0523(6) Uani 1 1 d . . .
H31 H 0.6310 0.2579 0.1662 0.063 Uiso 1 1 calc R . .
C30 C 0.54538(12) 0.2867(3) 0.22024(11) 0.0455(5) Uani 1 1 d . . .
H30 H 0.5730 0.3325 0.2549 0.055 Uiso 1 1 calc R . .
C21 C 0.33847(15) 0.1402(3) -0.04905(11) 0.0552(6) Uani 1 1 d . . .
H21A H 0.3158 0.0536 -0.0252 0.083 Uiso 1 1 calc R . .
H21B H 0.3796 0.1884 -0.0239 0.083 Uiso 1 1 calc R . .
H21C H 0.3564 0.0934 -0.0872 0.083 Uiso 1 1 calc R . .
C22 C 0.21469(15) 0.2002(3) -0.10227(10) 0.0517(6) Uani 1 1 d . . .
H22A H 0.2298 0.1487 -0.1405 0.078 Uiso 1 1 calc R . .
H22B H 0.1794 0.2880 -0.1129 0.078 Uiso 1 1 calc R . .
H22C H 0.1918 0.1178 -0.0766 0.078 Uiso 1 1 calc R . .
C32 C 0.53939(12) 0.1767(3) 0.11748(11) 0.0480(6) Uani 1 1 d . . .
H32 H 0.5631 0.1470 0.0811 0.058 Uiso 1 1 calc R . .
C8 C 0.12117(10) 0.0398(2) 0.19355(8) 0.0285(4) Uani 1 1 d . . .
H8 H 0.1727 0.0079 0.2067 0.034 Uiso 1 1 calc R . .
C9 C 0.08207(12) 0.0567(3) 0.25375(10) 0.0420(5) Uani 1 1 d . . .
H9A H 0.0317 0.0947 0.2441 0.063 Uiso 1 1 calc R . .
H9B H 0.1083 0.1362 0.2811 0.063 Uiso 1 1 calc R . .
H9C H 0.0811 -0.0501 0.2746 0.063 Uiso 1 1 calc R . .
H1M H 0.1549(14) 0.172(3) 0.0333(12) 0.052(7) Uiso 1 1 d . . .


_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 2.0373(16) . ?
Ni1 P2 2.1012(5) . ?
Ni1 P1 2.1244(5) . ?
Ni1 H1M 1.44(3) . ?
P1 C3 1.8236(17) . ?
P1 C11 1.8594(18) . ?
P1 C8 1.8609(18) . ?
Si1 C26 1.8834(19) . ?
Si1 C27 1.8841(18) . ?
Si1 C28 1.8892(17) . ?
Si1 C1 1.9171(16) . ?
P2 C15 1.8093(17) . ?
P2 C20 1.8408(18) . ?
P2 C23 1.8635(18) . ?
C29 C30 1.386(3) . ?
C29 C28 1.398(3) . ?
C29 H29 0.9500 . ?
C2 C7 1.406(2) . ?
C2 C3 1.417(2) . ?
C2 C1 1.510(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 C18 1.382(2) . ?
C19 C14 1.405(2) . ?
C19 H19 0.9500 . ?
C28 C33 1.394(3) . ?
C16 C17 1.381(3) . ?
C16 C15 1.394(2) . ?
C16 H16 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 C5 1.380(3) . ?
C4 C3 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C14 C15 1.405(2) . ?
C14 C1 1.527(2) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.516(3) . ?
C11 C13 1.522(3) . ?
C11 H11 1.0000 . ?
C33 C32 1.388(3) . ?
C33 H33 0.9500 . ?
C23 C24 1.524(3) . ?
C23 C25 1.527(3) . ?
C23 H23 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C18 H18 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.519(3) . ?
C20 C22 1.531(3) . ?
C20 H20 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 C8 1.526(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 C30 1.373(4) . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32 0.9500 . ?
C8 C9 1.526(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
C1 Ni1 P2 88.51(5) . . ?
C1 Ni1 P1 90.21(5) . . ?
P2 Ni1 P1 154.42(2) . . ?
C1 Ni1 H1M 179.1(10) . . ?
P2 Ni1 H1M 90.8(10) . . ?
P1 Ni1 H1M 90.6(10) . . ?
C3 P1 C11 104.34(8) . . ?
C3 P1 C8 107.22(8) . . ?
C11 P1 C8 105.73(8) . . ?
C3 P1 Ni1 99.35(5) . . ?
C11 P1 Ni1 116.26(6) . . ?
C8 P1 Ni1 122.00(6) . . ?
C26 Si1 C27 110.25(9) . . ?
C26 Si1 C28 105.58(8) . . ?
C27 Si1 C28 105.01(8) . . ?
C26 Si1 C1 112.70(8) . . ?
C27 Si1 C1 111.59(8) . . ?
C28 Si1 C1 111.28(7) . . ?
C15 P2 C20 108.25(8) . . ?
C15 P2 C23 103.33(8) . . ?
C20 P2 C23 104.90(9) . . ?
C15 P2 Ni1 104.42(6) . . ?
C20 P2 Ni1 123.54(7) . . ?
C23 P2 Ni1 110.69(6) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C7 C2 C3 115.87(15) . . ?
C7 C2 C1 125.00(15) . . ?
C3 C2 C1 119.14(14) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C19 C14 121.76(16) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C33 C28 C29 117.15(17) . . ?
C33 C28 Si1 120.86(14) . . ?
C29 C28 Si1 121.92(14) . . ?
C17 C16 C15 120.21(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 C3 121.45(16) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.37(16) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C15 C14 C19 116.54(15) . . ?
C15 C14 C1 119.30(14) . . ?
C19 C14 C1 123.90(14) . . ?
C2 C1 C14 117.33(13) . . ?
C2 C1 Si1 111.08(10) . . ?
C14 C1 Si1 107.68(10) . . ?
C2 C1 Ni1 108.13(10) . . ?
C14 C1 Ni1 113.55(10) . . ?
Si1 C1 Ni1 97.25(7) . . ?
C7 C6 C5 120.90(16) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 122.26(16) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C12 C11 C13 109.04(18) . . ?
C12 C11 P1 111.09(14) . . ?
C13 C11 P1 112.91(14) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
P1 C11 H11 107.9 . . ?
C4 C3 C2 120.99(15) . . ?
C4 C3 P1 123.88(13) . . ?
C2 C3 P1 114.68(12) . . ?
C32 C33 C28 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C24 C23 C25 110.04(18) . . ?
C24 C23 P2 114.95(14) . . ?
C25 C23 P2 109.11(12) . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
P2 C23 H23 107.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C17 C18 119.25(16) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C18 C17 120.49(16) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C22 111.1(2) . . ?
C21 C20 P2 110.49(14) . . ?
C22 C20 P2 109.95(14) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 H20 108.4 . . ?
P2 C20 H20 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C15 C14 121.72(16) . . ?
C16 C15 P2 125.18(13) . . ?
C14 C15 P2 113.03(12) . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C10 C8 C9 111.56(17) . . ?
C10 C8 P1 112.36(14) . . ?
C9 C8 P1 115.61(13) . . ?
C10 C8 H8 105.4 . . ?
C9 C8 H8 105.4 . . ?
P1 C8 H8 105.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 P1 C3 19.47(7) . . . . ?
P2 Ni1 P1 C3 -67.53(7) . . . . ?
C1 Ni1 P1 C11 130.64(8) . . . . ?
P2 Ni1 P1 C11 43.64(9) . . . . ?
C1 Ni1 P1 C8 -97.70(8) . . . . ?
P2 Ni1 P1 C8 175.31(7) . . . . ?
C1 Ni1 P2 C15 8.45(7) . . . . ?
P1 Ni1 P2 C15 95.83(7) . . . . ?
C1 Ni1 P2 C20 132.39(9) . . . . ?
P1 Ni1 P2 C20 -140.23(9) . . . . ?
C1 Ni1 P2 C23 -102.14(8) . . . . ?
P1 Ni1 P2 C23 -14.76(8) . . . . ?
C30 C29 C28 C33 0.9(3) . . . . ?
C30 C29 C28 Si1 -176.00(16) . . . . ?
C26 Si1 C28 C33 36.28(18) . . . . ?
C27 Si1 C28 C33 152.81(16) . . . . ?
C1 Si1 C28 C33 -86.30(17) . . . . ?
C26 Si1 C28 C29 -146.90(16) . . . . ?
C27 Si1 C28 C29 -30.37(18) . . . . ?
C1 Si1 C28 C29 90.52(16) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C18 C19 C14 C15 1.1(2) . . . . ?
C18 C19 C14 C1 175.17(15) . . . . ?
C7 C2 C1 C14 -21.6(2) . . . . ?
C3 C2 C1 C14 158.36(14) . . . . ?
C7 C2 C1 Si1 102.81(16) . . . . ?
C3 C2 C1 Si1 -77.20(15) . . . . ?
C7 C2 C1 Ni1 -151.61(13) . . . . ?
C3 C2 C1 Ni1 28.38(17) . . . . ?
C15 C14 C1 C2 -129.01(15) . . . . ?
C19 C14 C1 C2 57.1(2) . . . . ?
C15 C14 C1 Si1 104.86(14) . . . . ?
C19 C14 C1 Si1 -69.05(17) . . . . ?
C15 C14 C1 Ni1 -1.61(18) . . . . ?
C19 C14 C1 Ni1 -175.52(12) . . . . ?
C26 Si1 C1 C2 123.83(12) . . . . ?
C27 Si1 C1 C2 -0.84(14) . . . . ?
C28 Si1 C1 C2 -117.78(12) . . . . ?
C26 Si1 C1 C14 -106.42(12) . . . . ?
C27 Si1 C1 C14 128.90(12) . . . . ?
C28 Si1 C1 C14 11.96(13) . . . . ?
C26 Si1 C1 Ni1 11.17(10) . . . . ?
C27 Si1 C1 Ni1 -113.50(9) . . . . ?
C28 Si1 C1 Ni1 129.56(8) . . . . ?
P2 Ni1 C1 C2 126.96(10) . . . . ?
P1 Ni1 C1 C2 -27.49(10) . . . . ?
P2 Ni1 C1 C14 -5.09(10) . . . . ?
P1 Ni1 C1 C14 -159.54(10) . . . . ?
P2 Ni1 C1 Si1 -118.01(6) . . . . ?
P1 Ni1 C1 Si1 87.54(6) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C3 C2 C7 C6 3.3(2) . . . . ?
C1 C2 C7 C6 -176.74(16) . . . . ?
C3 P1 C11 C12 52.85(16) . . . . ?
C8 P1 C11 C12 165.77(15) . . . . ?
Ni1 P1 C11 C12 -55.39(16) . . . . ?
C3 P1 C11 C13 175.71(17) . . . . ?
C8 P1 C11 C13 -71.37(18) . . . . ?
Ni1 P1 C11 C13 67.47(18) . . . . ?
C5 C4 C3 C2 2.4(3) . . . . ?
C5 C4 C3 P1 -169.53(13) . . . . ?
C7 C2 C3 C4 -4.4(2) . . . . ?
C1 C2 C3 C4 175.56(14) . . . . ?
C7 C2 C3 P1 168.15(12) . . . . ?
C1 C2 C3 P1 -11.84(19) . . . . ?
C11 P1 C3 C4 42.53(16) . . . . ?
C8 P1 C3 C4 -69.32(16) . . . . ?
Ni1 P1 C3 C4 162.85(13) . . . . ?
C11 P1 C3 C2 -129.83(13) . . . . ?
C8 P1 C3 C2 118.32(12) . . . . ?
Ni1 P1 C3 C2 -9.51(12) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
Si1 C28 C33 C32 175.82(16) . . . . ?
C15 P2 C23 C24 74.29(17) . . . . ?
C20 P2 C23 C24 -39.04(18) . . . . ?
Ni1 P2 C23 C24 -174.42(14) . . . . ?
C15 P2 C23 C25 -49.85(15) . . . . ?
C20 P2 C23 C25 -163.19(14) . . . . ?
Ni1 P2 C23 C25 61.44(14) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C14 C19 C18 C17 -1.8(3) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C15 P2 C20 C21 62.12(18) . . . . ?
C23 P2 C20 C21 171.94(16) . . . . ?
Ni1 P2 C20 C21 -60.10(18) . . . . ?
C15 P2 C20 C22 -174.86(15) . . . . ?
C23 P2 C20 C22 -65.04(17) . . . . ?
Ni1 P2 C20 C22 62.93(18) . . . . ?
C17 C16 C15 C14 -1.4(3) . . . . ?
C17 C16 C15 P2 175.39(15) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
C1 C14 C15 C16 -173.89(15) . . . . ?
C19 C14 C15 P2 -176.65(12) . . . . ?
C1 C14 C15 P2 9.00(19) . . . . ?
C20 P2 C15 C16 38.10(18) . . . . ?
C23 P2 C15 C16 -72.79(17) . . . . ?
Ni1 P2 C15 C16 171.37(14) . . . . ?
C20 P2 C15 C14 -144.91(13) . . . . ?
C23 P2 C15 C14 104.20(13) . . . . ?
Ni1 P2 C15 C14 -11.64(13) . . . . ?
C32 C31 C30 C29 0.2(4) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C28 C33 C32 C31 0.9(3) . . . . ?
C3 P1 C8 C10 179.09(15) . . . . ?
C11 P1 C8 C10 68.20(17) . . . . ?
Ni1 P1 C8 C10 -67.70(16) . . . . ?
C3 P1 C8 C9 49.45(16) . . . . ?
C11 P1 C8 C9 -61.44(16) . . . . ?
Ni1 P1 C8 C9 162.67(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        67.01
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dsel103_0m
_database_code_depnum_ccdc_archive 'CCDC 1435806'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C31 H42 O1 P2 NI1'
_chemical_formula_sum            'C31 H42 Ni O P2'
_chemical_formula_weight         551.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.7146(4)
_cell_length_b                   10.08350(10)
_cell_length_c                   20.2840(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.2950(10)
_cell_angle_gamma                90
_cell_volume                     5725.82(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8348
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      66.62

_exptl_crystal_description       needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.185
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26072
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5024
_reflns_number_gt                4422
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.2.2'

_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)+(0.1680P)²] 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         5024
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
C1 C 0.64864(10) 0.6696(3) 0.68298(14) 0.0198(6) Uani 1 1 d . . . . .
H1 H 0.6740 0.7262 0.6784 0.024 Uiso 1 1 calc R U . . .
C2 C 0.67217(9) 0.5355(3) 0.70801(14) 0.0197(6) Uani 1 1 d . . . . .
C3 C 0.67083(10) 0.4769(3) 0.76916(15) 0.0215(6) Uani 1 1 d . . . . .
C4 C 0.69245(11) 0.3540(3) 0.79408(16) 0.0276(6) Uani 1 1 d . . . . .
H4 H 0.6907 0.3145 0.8354 0.033 Uiso 1 1 calc R U . . .
C5 C 0.71630(11) 0.2902(3) 0.75872(18) 0.0297(7) Uani 1 1 d . . . . .
H5 H 0.7310 0.2067 0.7756 0.036 Uiso 1 1 calc R U . . .
C6 C 0.71883(10) 0.3487(3) 0.69802(17) 0.0286(7) Uani 1 1 d . . . . .
H6 H 0.7355 0.3052 0.6737 0.034 Uiso 1 1 calc R U . . .
C7 C 0.69706(10) 0.4703(3) 0.67306(16) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.6991 0.5097 0.6319 0.030 Uiso 1 1 calc R U . . .
C8 C 0.58399(11) 0.5015(3) 0.79530(17) 0.0281(7) Uani 1 1 d . . . . .
H8 H 0.5663 0.5623 0.8146 0.034 Uiso 1 1 calc R U . . .
C9 C 0.55429(11) 0.4872(4) 0.71418(18) 0.0352(8) Uani 1 1 d . . . . .
H9A H 0.5710 0.4294 0.6934 0.053 Uiso 1 1 calc R U . . .
H9B H 0.5496 0.5747 0.6912 0.053 Uiso 1 1 calc R U . . .
H9C H 0.5232 0.4484 0.7058 0.053 Uiso 1 1 calc R U . . .
C10 C 0.58935(13) 0.3683(3) 0.83392(19) 0.0371(8) Uani 1 1 d . . . . .
H10A H 0.5577 0.3327 0.8246 0.056 Uiso 1 1 calc R U . . .
H10B H 0.6075 0.3808 0.8861 0.056 Uiso 1 1 calc R U . . .
H10C H 0.6064 0.3059 0.8159 0.056 Uiso 1 1 calc R U . . .
C11 C 0.67915(12) 0.5692(3) 0.90854(16) 0.0272(7) Uani 1 1 d . . . . .
H11 H 0.6835 0.4731 0.9218 0.033 Uiso 1 1 calc R U . . .
C12 C 0.65636(14) 0.6364(3) 0.95413(17) 0.0358(8) Uani 1 1 d . . . . .
H12A H 0.6769 0.6243 1.0056 0.054 Uiso 1 1 calc R U . . .
H12B H 0.6250 0.5967 0.9432 0.054 Uiso 1 1 calc R U . . .
H12C H 0.6525 0.7314 0.9429 0.054 Uiso 1 1 calc R U . . .
C13 C 0.72814(11) 0.6282(4) 0.92389(16) 0.0340(7) Uani 1 1 d . . . . .
H13A H 0.7247 0.7229 0.9121 0.051 Uiso 1 1 calc R U . . .
H13B H 0.7420 0.5830 0.8942 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7492 0.6165 0.9752 0.051 Uiso 1 1 calc R U . . .
C14 C 0.60801(9) 0.6710(3) 0.60861(14) 0.0203(6) Uani 1 1 d . . . . .
C15 C 0.58264(10) 0.7905(3) 0.58594(16) 0.0227(6) Uani 1 1 d . . . . .
C16 C 0.54662(11) 0.8031(3) 0.51685(16) 0.0303(7) Uani 1 1 d . . . . .
H16 H 0.5311 0.8861 0.5014 0.036 Uiso 1 1 calc R U . . .
C17 C 0.53310(12) 0.6952(4) 0.47011(17) 0.0380(8) Uani 1 1 d . . . . .
H17 H 0.5081 0.7037 0.4231 0.046 Uiso 1 1 calc R U . . .
C18 C 0.55636(13) 0.5754(4) 0.49271(18) 0.0355(8) Uani 1 1 d . . . . .
H18 H 0.5467 0.5007 0.4614 0.043 Uiso 1 1 calc R U . . .
C19 C 0.59373(11) 0.5631(3) 0.56080(17) 0.0281(7) Uani 1 1 d . . . . .
H19 H 0.6098 0.4806 0.5751 0.034 Uiso 1 1 calc R U . . .
C20 C 0.53650(11) 0.9648(3) 0.64933(16) 0.0291(7) Uani 1 1 d . . . . .
H20 H 0.5190 0.9957 0.5983 0.035 Uiso 1 1 calc R U . . .
C21 C 0.50862(11) 0.8491(4) 0.6618(2) 0.0376(8) Uani 1 1 d . . . . .
H21A H 0.5266 0.8120 0.7102 0.056 Uiso 1 1 calc R U . . .
H21B H 0.5039 0.7804 0.6253 0.056 Uiso 1 1 calc R U . . .
H21C H 0.4775 0.8807 0.6580 0.056 Uiso 1 1 calc R U . . .
C22 C 0.53997(14) 1.0812(4) 0.6995(2) 0.0399(8) Uani 1 1 d . . . . .
H22A H 0.5078 1.1084 0.6929 0.060 Uiso 1 1 calc R U . . .
H22B H 0.5561 1.1557 0.6880 0.060 Uiso 1 1 calc R U . . .
H22C H 0.5582 1.0541 0.7499 0.060 Uiso 1 1 calc R U . . .
C23 C 0.62689(11) 1.0518(3) 0.64412(17) 0.0282(7) Uani 1 1 d . . . . .
H23 H 0.6334 1.1149 0.6851 0.034 Uiso 1 1 calc R U . . .
C24 C 0.59762(14) 1.1271(4) 0.5738(2) 0.0415(8) Uani 1 1 d . . . . .
H24A H 0.6150 1.2070 0.5711 0.062 Uiso 1 1 calc R U . . .
H24B H 0.5667 1.1523 0.5732 0.062 Uiso 1 1 calc R U . . .
H24C H 0.5926 1.0699 0.5322 0.062 Uiso 1 1 calc R U . . .
C25 C 0.67482(12) 1.0086(3) 0.6466(2) 0.0340(7) Uani 1 1 d . . . . .
H25A H 0.6699 0.9404 0.6098 0.051 Uiso 1 1 calc R U . . .
H25B H 0.6944 0.9722 0.6946 0.051 Uiso 1 1 calc R U . . .
H25C H 0.6911 1.0851 0.6372 0.051 Uiso 1 1 calc R U . . .
C26 C 0.63776(10) 0.9531(3) 0.86093(14) 0.0213(6) Uani 1 1 d . . . . .
C27 C 0.68300(11) 0.9897(3) 0.86510(15) 0.0250(6) Uani 1 1 d . . . . .
H27 H 0.6951 0.9482 0.8340 0.030 Uiso 1 1 calc R U . . .
C28 C 0.71035(12) 1.0855(3) 0.91398(18) 0.0310(7) Uani 1 1 d . . . . .
H28 H 0.7410 1.1075 0.9161 0.037 Uiso 1 1 calc R U . . .
C29 C 0.69376(12) 1.1495(3) 0.95948(17) 0.0324(7) Uani 1 1 d . . . . .
H29 H 0.7127 1.2146 0.9928 0.039 Uiso 1 1 calc R U . . .
C30 C 0.64915(12) 1.1168(3) 0.95556(16) 0.0294(7) Uani 1 1 d . . . . .
H30 H 0.6372 1.1607 0.9862 0.035 Uiso 1 1 calc R U . . .
C31 C 0.62140(11) 1.0209(3) 0.90759(16) 0.0266(6) Uani 1 1 d . . . . .
H31 H 0.5908 1.0003 0.9060 0.032 Uiso 1 1 calc R U . . .
Ni1 Ni 0.62893(2) 0.76642(5) 0.75134(2) 0.0181(2) Uani 1 1 d . . . . .
O1 O 0.61062(8) 0.8608(2) 0.81774(11) 0.0269(5) Uani 1 1 d . . . . .
P1 P 0.64164(3) 0.58157(7) 0.81106(4) 0.0197(2) Uani 1 1 d . . . . .
P2 P 0.59582(3) 0.90643(7) 0.66026(4) 0.0202(2) Uani 1 1 d . . . . .


_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
C1 C14 1.511(3) . ?
C1 C2 1.518(4) . ?
C1 Ni1 1.983(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.390(4) . ?
C2 C7 1.402(4) . ?
C3 C4 1.399(4) . ?
C3 P1 1.808(3) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.525(4) . ?
C8 C10 1.529(4) . ?
C8 P1 1.850(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(4) . ?
C11 C12 1.529(4) . ?
C11 P1 1.838(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.402(4) . ?
C14 C15 1.406(4) . ?
C15 C16 1.389(4) . ?
C15 P2 1.817(3) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.528(5) . ?
C20 C22 1.529(5) . ?
C20 P2 1.839(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.516(4) . ?
C23 C24 1.537(4) . ?
C23 P2 1.850(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O1 1.315(3) . ?
C26 C27 1.406(4) . ?
C26 C31 1.417(4) . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Ni1 O1 1.913(2) . ?
Ni1 P1 2.1691(8) . ?
Ni1 P2 2.2124(8) . ?

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
C14 C1 C2 115.2(2) . . ?
C14 C1 Ni1 109.21(18) . . ?
C2 C1 Ni1 116.40(19) . . ?
C14 C1 H1 104.9 . . ?
C2 C1 H1 104.9 . . ?
Ni1 C1 H1 104.9 . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 122.2(3) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 P1 111.9(2) . . ?
C4 C3 P1 126.9(2) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C10 111.1(3) . . ?
C9 C8 P1 109.4(2) . . ?
C10 C8 P1 113.7(2) . . ?
C9 C8 H8 107.4 . . ?
C10 C8 H8 107.4 . . ?
P1 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 111.2(3) . . ?
C13 C11 P1 108.8(2) . . ?
C12 C11 P1 112.3(2) . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
P1 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.7(3) . . ?
C19 C14 C1 125.3(3) . . ?
C15 C14 C1 117.0(2) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 P2 126.2(2) . . ?
C14 C15 P2 112.1(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C22 111.5(3) . . ?
C21 C20 P2 109.3(2) . . ?
C22 C20 P2 111.8(2) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
P2 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.2(3) . . ?
C25 C23 P2 109.3(2) . . ?
C24 C23 P2 114.1(2) . . ?
C25 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
P2 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 124.5(3) . . ?
O1 C26 C31 119.0(3) . . ?
C27 C26 C31 116.5(3) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
O1 Ni1 C1 179.35(11) . . ?
O1 Ni1 P1 94.12(7) . . ?
C1 Ni1 P1 86.03(8) . . ?
O1 Ni1 P2 95.92(7) . . ?
C1 Ni1 P2 84.14(8) . . ?
P1 Ni1 P2 158.43(4) . . ?
C26 O1 Ni1 122.13(19) . . ?
C3 P1 C11 104.68(14) . . ?
C3 P1 C8 106.75(14) . . ?
C11 P1 C8 106.74(14) . . ?
C3 P1 Ni1 104.44(10) . . ?
C11 P1 Ni1 123.25(10) . . ?
C8 P1 Ni1 109.82(10) . . ?
C15 P2 C20 103.55(14) . . ?
C15 P2 C23 108.54(14) . . ?
C20 P2 C23 106.43(14) . . ?
C15 P2 Ni1 98.70(10) . . ?
C20 P2 Ni1 113.38(10) . . ?
C23 P2 Ni1 124.06(10) . . ?

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
C14 C1 C2 C3 -118.0(3) . . . . ?
Ni1 C1 C2 C3 11.8(3) . . . . ?
C14 C1 C2 C7 64.6(3) . . . . ?
Ni1 C1 C2 C7 -165.7(2) . . . . ?
C7 C2 C3 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C7 C2 C3 P1 175.1(2) . . . . ?
C1 C2 C3 P1 -2.5(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
P1 C3 C4 C5 -175.4(2) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C3 C2 C7 C6 1.5(4) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C2 C1 C14 C19 -5.2(4) . . . . ?
Ni1 C1 C14 C19 -138.5(3) . . . . ?
C2 C1 C14 C15 174.7(3) . . . . ?
Ni1 C1 C14 C15 41.5(3) . . . . ?
C19 C14 C15 C16 -3.8(4) . . . . ?
C1 C14 C15 C16 176.2(3) . . . . ?
C19 C14 C15 P2 166.5(2) . . . . ?
C1 C14 C15 P2 -13.5(3) . . . . ?
C14 C15 C16 C17 3.7(5) . . . . ?
P2 C15 C16 C17 -165.2(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C17 C18 C19 C14 1.3(5) . . . . ?
C15 C14 C19 C18 1.3(5) . . . . ?
C1 C14 C19 C18 -178.7(3) . . . . ?
O1 C26 C27 C28 -177.9(3) . . . . ?
C31 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C26 0.0(5) . . . . ?
O1 C26 C31 C30 178.3(3) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
C27 C26 O1 Ni1 -2.1(4) . . . . ?
C31 C26 O1 Ni1 178.6(2) . . . . ?
C2 C3 P1 C11 -137.2(2) . . . . ?
C4 C3 P1 C11 39.6(3) . . . . ?
C2 C3 P1 C8 109.8(2) . . . . ?
C4 C3 P1 C8 -73.3(3) . . . . ?
C2 C3 P1 Ni1 -6.5(2) . . . . ?
C4 C3 P1 Ni1 170.3(2) . . . . ?
C13 C11 P1 C3 64.4(2) . . . . ?
C12 C11 P1 C3 -172.0(2) . . . . ?
C13 C11 P1 C8 177.3(2) . . . . ?
C12 C11 P1 C8 -59.1(3) . . . . ?
C13 C11 P1 Ni1 -54.3(3) . . . . ?
C12 C11 P1 Ni1 69.3(2) . . . . ?
C9 C8 P1 C3 -58.9(2) . . . . ?
C10 C8 P1 C3 66.0(3) . . . . ?
C9 C8 P1 C11 -170.5(2) . . . . ?
C10 C8 P1 C11 -45.6(3) . . . . ?
C9 C8 P1 Ni1 53.7(2) . . . . ?
C10 C8 P1 Ni1 178.6(2) . . . . ?
C16 C15 P2 C20 36.8(3) . . . . ?
C14 C15 P2 C20 -132.9(2) . . . . ?
C16 C15 P2 C23 -76.0(3) . . . . ?
C14 C15 P2 C23 114.2(2) . . . . ?
C16 C15 P2 Ni1 153.5(3) . . . . ?
C14 C15 P2 Ni1 -16.2(2) . . . . ?
C21 C20 P2 C15 65.6(2) . . . . ?
C22 C20 P2 C15 -170.6(2) . . . . ?
C21 C20 P2 C23 179.9(2) . . . . ?
C22 C20 P2 C23 -56.2(3) . . . . ?
C21 C20 P2 Ni1 -40.3(2) . . . . ?
C22 C20 P2 Ni1 83.6(2) . . . . ?
C25 C23 P2 C15 -64.8(2) . . . . ?
C24 C23 P2 C15 60.4(3) . . . . ?
C25 C23 P2 C20 -175.7(2) . . . . ?
C24 C23 P2 C20 -50.5(3) . . . . ?
C25 C23 P2 Ni1 50.0(3) . . . . ?
C24 C23 P2 Ni1 175.2(2) . . . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.139

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_EL1019
_database_code_depnum_ccdc_archive 'CCDC 1435807'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H52 Ni P2 Si'
_chemical_formula_sum            'C43 H52 Ni P2 Si'
_chemical_formula_weight         717.58

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.9100(5)
_cell_length_b                   15.4920(4)
_cell_length_c                   19.2540(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3850.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6073
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      25.3

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed X-ray tube'
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12201
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6881
_reflns_number_gt                5575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       Denzo
_computing_data_reduction        ScalaPack
_computing_structure_solution    Sir-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    XP
_computing_publication_material  'Diamond 3.2k'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+9.7562P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6881
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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 0.56374(8) 0.78484(6) 0.73694(4) 0.0353(2) Uani 1 1 d . . . . .
P1 P 0.64204(17) 0.76888(15) 0.63664(10) 0.0418(5) Uani 1 1 d . . . . .
P2 P 0.43789(18) 0.76251(12) 0.80929(9) 0.0341(4) Uani 1 1 d . . . . .
Si1 Si 0.69222(17) 0.76110(15) 0.82032(11) 0.0386(5) Uani 1 1 d . . . . .
C1 C 0.8215(8) 0.8701(7) 0.6209(5) 0.070(3) Uani 1 1 d . . . . .
H1A H 0.7756 0.9113 0.5975 0.104 Uiso 1 1 calc R U . . .
H1B H 0.8238 0.8831 0.6707 0.104 Uiso 1 1 calc R U . . .
H1C H 0.8914 0.8747 0.6013 0.104 Uiso 1 1 calc R U . . .
C2 C 0.8486(7) 0.7115(8) 0.6452(5) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.8198 0.6538 0.6371 0.108 Uiso 1 1 calc R U . . .
H2B H 0.9188 0.7144 0.6259 0.108 Uiso 1 1 calc R U . . .
H2C H 0.8511 0.7229 0.6953 0.108 Uiso 1 1 calc R U . . .
C3 C 0.7806(7) 0.7786(7) 0.6101(4) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.7835 0.7668 0.5591 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6540(10) 0.6382(7) 0.5305(4) 0.078(3) Uani 1 1 d . . . . .
H4A H 0.7295 0.6420 0.5350 0.116 Uiso 1 1 calc R U . . .
H4B H 0.6346 0.5794 0.5169 0.116 Uiso 1 1 calc R U . . .
H4C H 0.6303 0.6789 0.4949 0.116 Uiso 1 1 calc R U . . .
C5 C 0.6035(7) 0.6605(6) 0.6001(4) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.6255 0.6155 0.6343 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4868(8) 0.6546(7) 0.5932(5) 0.064(3) Uani 1 1 d . . . . .
H6A H 0.4545 0.6689 0.6378 0.096 Uiso 1 1 calc R U . . .
H6B H 0.4630 0.6954 0.5577 0.096 Uiso 1 1 calc R U . . .
H6C H 0.4673 0.5958 0.5797 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5745(8) 0.8443(5) 0.5796(4) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.6086(8) 0.8730(6) 0.5137(4) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.6718 0.8522 0.4949 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5500(10) 0.9307(6) 0.4773(4) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.5729 0.9503 0.4332 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4574(9) 0.9610(7) 0.5043(5) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.4167 1.0010 0.4786 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4243(9) 0.9324(6) 0.5694(4) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.3611 0.9535 0.5882 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4824(7) 0.8738(5) 0.6070(4) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.4519(6) 0.8429(5) 0.6794(4) 0.0408(18) Uani 1 1 d . . . . .
H13 H 0.4421 0.8986 0.7047 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3481(6) 0.8014(5) 0.6874(4) 0.0389(18) Uani 1 1 d . . . . .
C15 C 0.2721(6) 0.7914(6) 0.6359(4) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.2876 0.8081 0.5896 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1764(7) 0.7584(6) 0.6507(4) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.1263 0.7532 0.6147 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1520(6) 0.7326(6) 0.7165(4) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.0845 0.7114 0.7265 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2256(6) 0.7374(5) 0.7687(4) 0.0420(19) Uani 1 1 d . . . . .
H18 H 0.2092 0.7194 0.8146 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3232(6) 0.7687(5) 0.7533(3) 0.0362(17) Uani 1 1 d . . . . .
C20 C 0.4342(9) 0.5871(5) 0.7819(5) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.4828 0.6049 0.7455 0.096 Uiso 1 1 calc R U . . .
H20B H 0.4523 0.5290 0.7981 0.096 Uiso 1 1 calc R U . . .
H20C H 0.3636 0.5867 0.7632 0.096 Uiso 1 1 calc R U . . .
C21 C 0.3663(8) 0.6250(7) 0.9003(5) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.3722 0.6668 0.9383 0.115 Uiso 1 1 calc R U . . .
H21B H 0.2951 0.6250 0.8825 0.115 Uiso 1 1 calc R U . . .
H21C H 0.3838 0.5673 0.9174 0.115 Uiso 1 1 calc R U . . .
C22 C 0.4404(7) 0.6498(5) 0.8422(4) 0.0450(19) Uani 1 1 d . . . . .
H22 H 0.5112 0.6419 0.8621 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3038(7) 0.8416(7) 0.9096(5) 0.064(3) Uani 1 1 d . . . . .
H23A H 0.2833 0.7837 0.9249 0.096 Uiso 1 1 calc R U . . .
H23B H 0.3001 0.8816 0.9490 0.096 Uiso 1 1 calc R U . . .
H23C H 0.2569 0.8612 0.8729 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4458(8) 0.9286(5) 0.8583(4) 0.055(2) Uani 1 1 d . . . . .
H24A H 0.5168 0.9273 0.8403 0.082 Uiso 1 1 calc R U . . .
H24B H 0.3986 0.9481 0.8216 0.082 Uiso 1 1 calc R U . . .
H24C H 0.4419 0.9685 0.8977 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4147(6) 0.8389(5) 0.8817(4) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.4613 0.8221 0.9210 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6575(6) 0.7830(6) 0.9161(4) 0.0440(19) Uani 1 1 d . . . . .
C27 C 0.6192(6) 0.7168(7) 0.9590(4) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.6194 0.6592 0.9423 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5811(7) 0.7334(8) 1.0251(4) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.5539 0.6875 1.0522 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5827(8) 0.8150(9) 1.0511(5) 0.072(3) Uani 1 1 d . . . . .
H29 H 0.5548 0.8263 1.0958 0.087 Uiso 1 1 calc R U . . .
C30 C 0.6248(7) 0.8817(8) 1.0123(5) 0.067(3) Uani 1 1 d . . . . .
H30 H 0.6291 0.9382 1.0313 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6608(7) 0.8654(7) 0.9450(4) 0.057(3) Uani 1 1 d . . . . .
H31 H 0.6882 0.9117 0.9184 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7982(7) 0.8451(6) 0.8071(4) 0.0426(19) Uani 1 1 d . . . . .
C33 C 0.7695(7) 0.9303(6) 0.7936(5) 0.054(2) Uani 1 1 d . . . . .
H33 H 0.6979 0.9435 0.7890 0.065 Uiso 1 1 calc R U . . .
C34 C 0.8403(9) 0.9954(7) 0.7867(5) 0.072(3) Uani 1 1 d . . . . .
H34 H 0.8174 1.0527 0.7781 0.086 Uiso 1 1 calc R U . . .
C35 C 0.9440(9) 0.9784(6) 0.7921(5) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.9936 1.0233 0.7872 0.075 Uiso 1 1 calc R U . . .
C36 C 0.9747(7) 0.8953(7) 0.8049(5) 0.061(3) Uani 1 1 d . . . . .
H36 H 1.0465 0.8825 0.8083 0.073 Uiso 1 1 calc R U . . .
C37 C 0.9039(7) 0.8302(6) 0.8128(4) 0.051(2) Uani 1 1 d . . . . .
H37 H 0.9276 0.7735 0.8224 0.062 Uiso 1 1 calc R U . . .
C38 C 0.7572(6) 0.6509(5) 0.8281(4) 0.0408(19) Uani 1 1 d . . . . .
C39 C 0.8270(7) 0.6335(6) 0.8815(4) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.8425 0.6774 0.9144 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8739(7) 0.5543(6) 0.8877(5) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.9206 0.5440 0.9249 0.070 Uiso 1 1 calc R U . . .
C41 C 0.8542(8) 0.4894(6) 0.8406(6) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.8880 0.4352 0.8445 0.082 Uiso 1 1 calc R U . . .
C42 C 0.7853(8) 0.5042(6) 0.7880(5) 0.061(3) Uani 1 1 d . . . . .
H42 H 0.7706 0.4599 0.7554 0.073 Uiso 1 1 calc R U . . .
C43 C 0.7369(7) 0.5835(6) 0.7820(5) 0.049(2) Uani 1 1 d . . . . .
H43 H 0.6885 0.5923 0.7455 0.059 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 C13 2.030(8) . ?
Ni1 P2 2.168(2) . ?
Ni1 P1 2.194(2) . ?
Ni1 Si1 2.338(2) . ?
P1 C7 1.825(9) . ?
P1 C3 1.866(8) . ?
P1 C5 1.888(9) . ?
P2 C19 1.834(7) . ?
P2 C25 1.854(7) . ?
P2 C22 1.857(7) . ?
Si1 C32 1.906(9) . ?
Si1 C38 1.908(8) . ?
Si1 C26 1.928(8) . ?
C1 C3 1.527(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.520(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C4 C5 1.530(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.515(12) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.379(12) . ?
C7 C8 1.414(11) . ?
C8 C9 1.365(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.526(10) . ?
C13 C14 1.495(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.403(10) . ?
C14 C19 1.404(10) . ?
C15 C16 1.368(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(10) . ?
C18 H18 0.9500 . ?
C20 C22 1.516(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.521(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C23 C25 1.530(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.515(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C26 C31 1.393(12) . ?
C26 C27 1.407(12) . ?
C27 C28 1.387(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.387(11) . ?
C32 C33 1.395(12) . ?
C33 C34 1.368(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(12) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.393(11) . ?
C38 C43 1.395(12) . ?
C39 C40 1.375(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(12) . ?
C42 H42 0.9500 . ?
C43 H43 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
C13 Ni1 P2 83.6(2) . . ?
C13 Ni1 P1 84.1(2) . . ?
P2 Ni1 P1 153.26(9) . . ?
C13 Ni1 Si1 161.7(2) . . ?
P2 Ni1 Si1 93.75(7) . . ?
P1 Ni1 Si1 105.06(9) . . ?
C7 P1 C3 104.0(4) . . ?
C7 P1 C5 102.7(4) . . ?
C3 P1 C5 102.9(4) . . ?
C7 P1 Ni1 103.7(3) . . ?
C3 P1 Ni1 132.3(3) . . ?
C5 P1 Ni1 107.9(3) . . ?
C19 P2 C25 106.2(4) . . ?
C19 P2 C22 105.3(4) . . ?
C25 P2 C22 110.3(4) . . ?
C19 P2 Ni1 102.7(2) . . ?
C25 P2 Ni1 120.2(3) . . ?
C22 P2 Ni1 110.9(3) . . ?
C32 Si1 C38 107.8(4) . . ?
C32 Si1 C26 100.1(4) . . ?
C38 Si1 C26 100.6(4) . . ?
C32 Si1 Ni1 108.1(3) . . ?
C38 Si1 Ni1 120.5(3) . . ?
C26 Si1 Ni1 117.7(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C3 C1 112.0(8) . . ?
C2 C3 P1 112.1(6) . . ?
C1 C3 P1 111.7(7) . . ?
C2 C3 H3 106.9 . . ?
C1 C3 H3 106.9 . . ?
P1 C3 H3 106.9 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C4 109.5(8) . . ?
C6 C5 P1 110.4(7) . . ?
C4 C5 P1 114.5(7) . . ?
C6 C5 H5 107.4 . . ?
C4 C5 H5 107.4 . . ?
P1 C5 H5 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 120.4(8) . . ?
C12 C7 P1 113.2(6) . . ?
C8 C7 P1 126.4(8) . . ?
C9 C8 C7 119.6(10) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.5(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.5(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.8(10) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 C12 C11 119.1(8) . . ?
C7 C12 C13 117.9(7) . . ?
C11 C12 C13 122.9(8) . . ?
C14 C13 C12 117.4(7) . . ?
C14 C13 Ni1 113.0(5) . . ?
C12 C13 Ni1 117.0(6) . . ?
C14 C13 H13 101.9 . . ?
C12 C13 H13 101.9 . . ?
Ni1 C13 H13 101.9 . . ?
C15 C14 C19 116.0(7) . . ?
C15 C14 C13 127.0(7) . . ?
C19 C14 C13 117.0(7) . . ?
C16 C15 C14 121.7(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 120.7(8) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 122.0(7) . . ?
C18 C19 P2 126.3(6) . . ?
C14 C19 P2 111.4(6) . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C21 111.6(8) . . ?
C20 C22 P2 109.9(5) . . ?
C21 C22 P2 118.5(7) . . ?
C20 C22 H22 105.2 . . ?
C21 C22 H22 105.2 . . ?
P2 C22 H22 105.2 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 C23 109.1(8) . . ?
C24 C25 P2 108.6(5) . . ?
C23 C25 P2 115.6(6) . . ?
C24 C25 H25 107.8 . . ?
C23 C25 H25 107.8 . . ?
P2 C25 H25 107.8 . . ?
C31 C26 C27 116.3(8) . . ?
C31 C26 Si1 122.5(7) . . ?
C27 C26 Si1 121.0(7) . . ?
C28 C27 C26 121.9(10) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.1(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.6(10) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 121.7(10) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C37 C32 C33 115.7(8) . . ?
C37 C32 Si1 125.6(7) . . ?
C33 C32 Si1 118.7(7) . . ?
C34 C33 C32 122.5(9) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C35 C34 C33 120.3(10) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 118.5(10) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C37 C36 C35 121.2(9) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 121.7(9) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C39 C38 C43 116.5(8) . . ?
C39 C38 Si1 121.0(6) . . ?
C43 C38 Si1 122.4(6) . . ?
C40 C39 C38 121.4(9) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.9(9) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 120.3(9) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 121.8(9) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?

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
C7 P1 C3 C2 -172.3(7) . . . . ?
C5 P1 C3 C2 -65.5(7) . . . . ?
Ni1 P1 C3 C2 63.9(9) . . . . ?
C7 P1 C3 C1 61.0(7) . . . . ?
C5 P1 C3 C1 167.8(6) . . . . ?
Ni1 P1 C3 C1 -62.9(8) . . . . ?
C7 P1 C5 C6 -51.8(7) . . . . ?
C3 P1 C5 C6 -159.6(7) . . . . ?
Ni1 P1 C5 C6 57.3(7) . . . . ?
C7 P1 C5 C4 72.3(8) . . . . ?
C3 P1 C5 C4 -35.5(8) . . . . ?
Ni1 P1 C5 C4 -178.5(7) . . . . ?
C3 P1 C7 C12 -155.2(6) . . . . ?
C5 P1 C7 C12 97.9(6) . . . . ?
Ni1 P1 C7 C12 -14.4(7) . . . . ?
C3 P1 C7 C8 24.4(9) . . . . ?
C5 P1 C7 C8 -82.5(8) . . . . ?
Ni1 P1 C7 C8 165.2(7) . . . . ?
C12 C7 C8 C9 0.4(14) . . . . ?
P1 C7 C8 C9 -179.1(7) . . . . ?
C7 C8 C9 C10 -0.3(15) . . . . ?
C8 C9 C10 C11 0.3(15) . . . . ?
C9 C10 C11 C12 -0.5(14) . . . . ?
C8 C7 C12 C11 -0.6(13) . . . . ?
P1 C7 C12 C11 179.0(6) . . . . ?
C8 C7 C12 C13 -177.8(7) . . . . ?
P1 C7 C12 C13 1.8(10) . . . . ?
C10 C11 C12 C7 0.7(13) . . . . ?
C10 C11 C12 C13 177.7(8) . . . . ?
C7 C12 C13 C14 -125.5(8) . . . . ?
C11 C12 C13 C14 57.4(11) . . . . ?
C7 C12 C13 Ni1 13.9(10) . . . . ?
C11 C12 C13 Ni1 -163.2(7) . . . . ?
C12 C13 C14 C15 -3.6(12) . . . . ?
Ni1 C13 C14 C15 -144.5(7) . . . . ?
C12 C13 C14 C19 176.4(7) . . . . ?
Ni1 C13 C14 C19 35.4(8) . . . . ?
C19 C14 C15 C16 5.2(13) . . . . ?
C13 C14 C15 C16 -174.8(8) . . . . ?
C14 C15 C16 C17 -0.9(14) . . . . ?
C15 C16 C17 C18 -2.0(13) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C17 C18 C19 C14 4.4(12) . . . . ?
C17 C18 C19 P2 -168.2(6) . . . . ?
C15 C14 C19 C18 -7.0(11) . . . . ?
C13 C14 C19 C18 173.0(7) . . . . ?
C15 C14 C19 P2 166.6(6) . . . . ?
C13 C14 C19 P2 -13.4(9) . . . . ?
C25 P2 C19 C18 -71.2(7) . . . . ?
C22 P2 C19 C18 45.7(8) . . . . ?
Ni1 P2 C19 C18 161.8(6) . . . . ?
C25 P2 C19 C14 115.5(6) . . . . ?
C22 P2 C19 C14 -127.5(6) . . . . ?
Ni1 P2 C19 C14 -11.4(6) . . . . ?
C19 P2 C22 C20 52.8(8) . . . . ?
C25 P2 C22 C20 166.9(7) . . . . ?
Ni1 P2 C22 C20 -57.5(8) . . . . ?
C19 P2 C22 C21 -77.2(8) . . . . ?
C25 P2 C22 C21 37.0(8) . . . . ?
Ni1 P2 C22 C21 172.5(7) . . . . ?
C19 P2 C25 C24 -83.8(7) . . . . ?
C22 P2 C25 C24 162.7(6) . . . . ?
Ni1 P2 C25 C24 31.8(7) . . . . ?
C19 P2 C25 C23 39.2(8) . . . . ?
C22 P2 C25 C23 -74.3(8) . . . . ?
Ni1 P2 C25 C23 154.8(6) . . . . ?
C31 C26 C27 C28 3.7(12) . . . . ?
Si1 C26 C27 C28 -171.4(6) . . . . ?
C26 C27 C28 C29 -1.9(13) . . . . ?
C27 C28 C29 C30 -1.7(15) . . . . ?
C28 C29 C30 C31 3.3(15) . . . . ?
C27 C26 C31 C30 -2.0(12) . . . . ?
Si1 C26 C31 C30 173.0(7) . . . . ?
C29 C30 C31 C26 -1.3(14) . . . . ?
C37 C32 C33 C34 -0.3(14) . . . . ?
Si1 C32 C33 C34 176.8(8) . . . . ?
C32 C33 C34 C35 0.8(16) . . . . ?
C33 C34 C35 C36 -0.3(16) . . . . ?
C34 C35 C36 C37 -0.7(15) . . . . ?
C35 C36 C37 C32 1.2(15) . . . . ?
C33 C32 C37 C36 -0.7(13) . . . . ?
Si1 C32 C37 C36 -177.5(7) . . . . ?
C43 C38 C39 C40 0.7(13) . . . . ?
Si1 C38 C39 C40 179.8(7) . . . . ?
C38 C39 C40 C41 0.7(15) . . . . ?
C39 C40 C41 C42 -1.3(15) . . . . ?
C40 C41 C42 C43 0.5(15) . . . . ?
C41 C42 C43 C38 0.9(15) . . . . ?
C39 C38 C43 C42 -1.5(13) . . . . ?
Si1 C38 C43 C42 179.4(7) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.065

