# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 186/2317

# 1. SUBMISSION DETAILS

_publ_contact_author
;
     M. Carmen Puerta
     Departamento de Ciencia de Materiales e Ingenieria Metalurgica y 
     Quimica Inorganica, 
     Facultad de Ciencias, Universidad de Cadiz, Apartado 40, 
     11510 Puerto Real, Cadiz, SPAIN
;
_publ_contact_author_phone        '34 956 016350'
_publ_contact_author_fax          '34 956 016288'
_publ_contact_author_email        'carmen.puerta@uca.es'
_publ_requested_journal           'J.Chem.Soc.,Dalton Trans.'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;

This CIF correspondes to a revised manuscript submitted to J.Chem.Soc.,Dalton Trans. (Reference number B008441G) 
	
 Title
STRUCTURAL CHARACTERIZATION OF CATIONIC METHYLALLYL, METHYLINDENYL AND PENTAMETHYLCYCLOPENTADIENYL NICKEL COMPLEXES CONTAINING THE BULKY PHOSPHINE 1,2- BIS(DIISOPROPYLPHOSPHINO)ETHANE (DIPPE).

 Authors
Manuel Jimenez Tenorio, M.Carmen Puerta, Isabel Salcedo and Pedro Valerga 

Corresponding Author:  
  M. Carmen Puerta

 
  Yours sincerely,

  M. Carmen Puerta

  Cadiz, December, 2000

;


#==============================================================================
  
data_[Ni(CH2CmeCH2)dippe]BPh4
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C42 H59 B Ni P2' 
_chemical_formula_weight          695.35 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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' 
 
_symmetry_cell_setting            'orthorhombic'
_symmetry_space_group_name_H-M    'P21P21P21' 
 
loop_ 
 _symmetry_equiv_pos_as_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                    11.338(4) 
_cell_length_b                    32.719(10) 
_cell_length_c                    10.643(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3948(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       12.5 
_cell_measurement_theta_max       15.4 
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.350 
_exptl_crystal_size_mid           0.270 
_exptl_crystal_size_min           0.080 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.170 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1496 
_exptl_absorpt_coefficient_mu     0.599 
_exptl_absorpt_correction_type    'refdelf' 
_exptl_absorpt_correction_T_min   0.931 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    'psi-scan' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       290(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'AFC6S'
_diffrn_measurement_method        'omega scans with profile analysis' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         -4.20 
_diffrn_reflns_number             3287 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0835 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        38 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          3.07 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              3287 
_reflns_number_gt                 2306 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'MSC/AFC Diffractometer Control' 
_computing_cell_refinement        'MSC/AFC Diffractometer Control' 
_computing_data_reduction         'texsan' 
_computing_structure_solution     'DIRDIF' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP32 (L.J.Farrugia, 1999)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+59.1642P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00(7) 
_refine_ls_number_reflns          3287 
_refine_ls_number_parameters      290 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1252 
_refine_ls_R_factor_gt            0.0932 
_refine_ls_wR_factor_ref          0.3099 
_refine_ls_wR_factor_gt           0.2791 
_refine_ls_goodness_of_fit_ref    0.812 
_refine_ls_restrained_S_all       0.812 
_refine_ls_shift/su_max           0.222 
_refine_ls_shift/su_mean          0.023 
 
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 0.85778(18) 0.88200(6) 0.22533(19) 0.0432(6) Uani 1 1 d . . . 
P1 P 0.8182(4) 0.93455(13) 0.3401(5) 0.0505(12) Uani 1 1 d . . . 
P2 P 0.7629(4) 0.84311(14) 0.3526(4) 0.0449(10) Uani 1 1 d . . . 
C1 C 0.8904(17) 0.8379(5) 0.0955(16) 0.054(5) Uani 1 1 d . . . 
H1A H 0.9188 0.8119 0.1267 0.064 Uiso 1 1 calc R . . 
H1B H 0.8346 0.8355 0.0268 0.064 Uiso 1 1 calc R . . 
C2 C 0.9744(17) 0.8704(6) 0.0878(15) 0.058(5) Uani 1 1 d . . . 
C3 C 0.928(2) 0.9089(6) 0.074(2) 0.074(7) Uani 1 1 d . . . 
H3A H 0.8757 0.9130 0.0025 0.088 Uiso 1 1 calc R . . 
H3B H 0.9809 0.9317 0.0888 0.088 Uiso 1 1 calc R . . 
C4 C 1.1014(16) 0.8634(8) 0.125(2) 0.086(7) Uani 1 1 d . . . 
H4A H 1.1169 0.8346 0.1275 0.129 Uiso 1 1 calc R . . 
H4B H 1.1156 0.8751 0.2058 0.129 Uiso 1 1 calc R . . 
H4C H 1.1523 0.8760 0.0638 0.129 Uiso 1 1 calc R . . 
C5 C 0.7127(18) 0.9726(6) 0.260(3) 0.080(7) Uani 1 1 d . . . 
H5 H 0.7588 0.9857 0.1936 0.096 Uiso 1 1 calc R . . 
C6 C 0.669(3) 1.0078(9) 0.346(3) 0.143(13) Uani 1 1 d . . . 
H6A H 0.7361 1.0207 0.3851 0.215 Uiso 1 1 calc R . . 
H6B H 0.6183 0.9970 0.4099 0.215 Uiso 1 1 calc R . . 
H6C H 0.6273 1.0275 0.2968 0.215 Uiso 1 1 calc R . . 
C7 C 0.616(2) 0.9494(7) 0.194(3) 0.100(9) Uani 1 1 d . . . 
H7A H 0.6504 0.9287 0.1416 0.151 Uiso 1 1 calc R . . 
H7B H 0.5706 0.9679 0.1439 0.151 Uiso 1 1 calc R . . 
H7C H 0.5659 0.9367 0.2556 0.151 Uiso 1 1 calc R . . 
C8 C 0.9414(18) 0.9687(6) 0.399(2) 0.076(7) Uani 1 1 d . . . 
H8 H 0.9066 0.9881 0.4582 0.091 Uiso 1 1 calc R . . 
C9 C 0.997(2) 0.9930(5) 0.295(3) 0.095(9) Uani 1 1 d . . . 
H9A H 0.9367 1.0085 0.2524 0.142 Uiso 1 1 calc R . . 
H9B H 1.0338 0.9748 0.2363 0.142 Uiso 1 1 calc R . . 
H9C H 1.0544 1.0113 0.3293 0.142 Uiso 1 1 calc R . . 
C10 C 1.028(2) 0.9418(9) 0.473(3) 0.120(11) Uani 1 1 d . . . 
H10A H 0.9861 0.9268 0.5365 0.180 Uiso 1 1 calc R . . 
H10B H 1.0866 0.9587 0.5124 0.180 Uiso 1 1 calc R . . 
H10C H 1.0662 0.9229 0.4170 0.180 Uiso 1 1 calc R . . 
C11 C 0.7408(19) 0.9165(7) 0.480(2) 0.070(6) Uani 1 1 d . . . 
H11A H 0.7970 0.9140 0.5485 0.084 Uiso 1 1 calc R . . 
H11B H 0.6825 0.9367 0.5043 0.084 Uiso 1 1 calc R . . 
C12 C 0.6807(17) 0.8763(6) 0.4623(17) 0.063(5) Uani 1 1 d . . . 
H12A H 0.6019 0.8809 0.4298 0.075 Uiso 1 1 calc R . . 
H12B H 0.6736 0.8627 0.5428 0.075 Uiso 1 1 calc R . . 
C13 C 0.857(2) 0.8120(6) 0.4525(18) 0.068(5) Uani 1 1 d . . . 
H13 H 0.8051 0.8005 0.5172 0.082 Uiso 1 1 calc R . . 
C14 C 0.904(2) 0.7750(5) 0.377(2) 0.088(8) Uani 1 1 d . . . 
H14A H 0.8394 0.7620 0.3343 0.132 Uiso 1 1 calc R . . 
H14B H 0.9402 0.7558 0.4334 0.132 Uiso 1 1 calc R . . 
H14C H 0.9608 0.7842 0.3167 0.132 Uiso 1 1 calc R . . 
C15 C 0.949(2) 0.8320(8) 0.518(2) 0.095(9) Uani 1 1 d . . . 
H15A H 0.9179 0.8550 0.5636 0.142 Uiso 1 1 calc R . . 
H15B H 1.0077 0.8414 0.4596 0.142 Uiso 1 1 calc R . . 
H15C H 0.9852 0.8133 0.5765 0.142 Uiso 1 1 calc R . . 
C16 C 0.6516(17) 0.8112(5) 0.2813(18) 0.059(4) Uani 1 1 d . . . 
H16 H 0.6934 0.7906 0.2315 0.070 Uiso 1 1 calc R . . 
C17 C 0.5783(18) 0.7878(5) 0.381(2) 0.071(6) Uani 1 1 d . . . 
H17A H 0.6305 0.7737 0.4371 0.106 Uiso 1 1 calc R . . 
H17B H 0.5283 0.7683 0.3394 0.106 Uiso 1 1 calc R . . 
H17C H 0.5307 0.8067 0.4272 0.106 Uiso 1 1 calc R . . 
C18 C 0.5712(17) 0.8330(6) 0.1938(19) 0.070(6) Uani 1 1 d . . . 
H18A H 0.6168 0.8471 0.1314 0.105 Uiso 1 1 calc R . . 
H18B H 0.5245 0.8523 0.2399 0.105 Uiso 1 1 calc R . . 
H18C H 0.5202 0.8136 0.1534 0.105 Uiso 1 1 calc R . . 
C19 C 0.2857(14) 0.8280(5) 0.8429(15) 0.044(4) Uiso 1 1 d . . . 
C20 C 0.3292(17) 0.8014(6) 0.9340(16) 0.056(5) Uiso 1 1 d . . . 
H20 H 0.4076 0.8039 0.9583 0.068 Uiso 1 1 calc R . . 
C21 C 0.2604(19) 0.7709(6) 0.9908(19) 0.069(6) Uiso 1 1 d . . . 
H21 H 0.2931 0.7529 1.0488 0.083 Uiso 1 1 calc R . . 
C22 C 0.143(2) 0.7684(6) 0.9583(18) 0.067(5) Uiso 1 1 d . . . 
H22 H 0.0954 0.7496 0.9989 0.081 Uiso 1 1 calc R . . 
C23 C 0.098(2) 0.7920(7) 0.872(2) 0.073(6) Uiso 1 1 d . . . 
H23 H 0.0199 0.7880 0.8473 0.087 Uiso 1 1 calc R . . 
C24 C 0.1637(17) 0.8229(6) 0.8149(18) 0.061(5) Uiso 1 1 d . . . 
H24 H 0.1275 0.8404 0.7579 0.074 Uiso 1 1 calc R . . 
C25 C 0.3392(16) 0.8717(5) 0.6299(16) 0.054(4) Uiso 1 1 d . . . 
C26 C 0.3711(18) 0.9083(6) 0.5702(17) 0.057(5) Uiso 1 1 d . . . 
H26 H 0.3998 0.9293 0.6206 0.068 Uiso 1 1 calc R . . 
C27 C 0.364(2) 0.9154(7) 0.4463(19) 0.071(5) Uiso 1 1 d . . . 
H27 H 0.3852 0.9406 0.4126 0.085 Uiso 1 1 calc R . . 
C28 C 0.3237(16) 0.8846(6) 0.3717(18) 0.060(5) Uiso 1 1 d . . . 
H28 H 0.3169 0.8890 0.2857 0.072 Uiso 1 1 calc R . . 
C29 C 0.2922(18) 0.8460(6) 0.4217(19) 0.066(5) Uiso 1 1 d . . . 
H29 H 0.2674 0.8249 0.3691 0.079 Uiso 1 1 calc R . . 
C30 C 0.2992(17) 0.8401(7) 0.5522(18) 0.063(5) Uiso 1 1 d . . . 
H30 H 0.2771 0.8152 0.5870 0.076 Uiso 1 1 calc R . . 
C31 C 0.5056(14) 0.8582(5) 0.7930(16) 0.048(4) Uiso 1 1 d . . . 
C32 C 0.5868(17) 0.8886(6) 0.8192(17) 0.061(5) Uiso 1 1 d . . . 
H32 H 0.5585 0.9143 0.8410 0.073 Uiso 1 1 calc R . . 
C33 C 0.7064(18) 0.8830(7) 0.8151(18) 0.068(5) Uiso 1 1 d . . . 
H33 H 0.7582 0.9047 0.8267 0.081 Uiso 1 1 calc R . . 
C34 C 0.7483(19) 0.8428(6) 0.7923(19) 0.066(5) Uiso 1 1 d . . . 
H34 H 0.8291 0.8379 0.7940 0.080 Uiso 1 1 calc R . . 
C35 C 0.6744(18) 0.8113(7) 0.768(2) 0.073(6) Uiso 1 1 d . . . 
H35 H 0.7032 0.7852 0.7524 0.087 Uiso 1 1 calc R . . 
C36 C 0.5522(16) 0.8193(6) 0.7674(18) 0.058(5) Uiso 1 1 d . . . 
H36 H 0.5005 0.7981 0.7493 0.070 Uiso 1 1 calc R . . 
C37 C 0.3172(15) 0.9057(5) 0.8616(17) 0.052(4) Uiso 1 1 d . . . 
C38 C 0.2263(18) 0.9313(6) 0.819(2) 0.070(5) Uiso 1 1 d . . . 
H38 H 0.1913 0.9260 0.7412 0.084 Uiso 1 1 calc R . . 
C39 C 0.188(2) 0.9646(7) 0.890(2) 0.076(6) Uiso 1 1 d . . . 
H39 H 0.1304 0.9817 0.8559 0.091 Uiso 1 1 calc R . . 
C40 C 0.2291(19) 0.9727(7) 1.005(2) 0.075(6) Uiso 1 1 d . . . 
H40 H 0.2017 0.9949 1.0508 0.090 Uiso 1 1 calc R . . 
C41 C 0.3148(17) 0.9468(6) 1.0520(19) 0.061(5) Uiso 1 1 d . . . 
H41 H 0.3456 0.9515 1.1317 0.073 Uiso 1 1 calc R . . 
C42 C 0.356(2) 0.9133(7) 0.9815(19) 0.069(5) Uiso 1 1 d . . . 
H42 H 0.4114 0.8958 1.0173 0.083 Uiso 1 1 calc R . . 
B1 B 0.3591(18) 0.8657(6) 0.7840(19) 0.048(4) Uiso 1 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ni1 0.0419(10) 0.0420(10) 0.0458(10) -0.0005(10) 0.0017(10) -0.0103(10) 
P1 0.053(2) 0.0283(19) 0.070(3) -0.001(2) 0.005(2) -0.0145(18) 
P2 0.043(2) 0.048(2) 0.044(2) 0.003(2) 0.001(2) -0.003(2) 
C1 0.088(14) 0.022(7) 0.051(9) 0.008(7) -0.012(9) 0.025(8) 
C2 0.066(12) 0.076(14) 0.033(8) -0.007(9) 0.005(8) -0.012(10) 
C3 0.101(16) 0.042(11) 0.078(13) 0.028(10) -0.009(13) -0.045(11) 
C4 0.043(10) 0.12(2) 0.099(17) -0.019(16) 0.002(11) -0.014(12) 
C5 0.067(12) 0.049(11) 0.12(2) 0.015(13) -0.016(14) -0.007(10) 
C6 0.14(3) 0.11(2) 0.18(3) -0.06(2) -0.02(3) 0.06(2) 
C7 0.076(15) 0.082(16) 0.14(2) 0.045(17) -0.033(16) 0.002(13) 
C8 0.063(12) 0.047(11) 0.119(18) -0.041(12) 0.007(13) -0.025(10) 
C9 0.091(15) 0.038(10) 0.15(2) -0.037(13) 0.006(17) -0.049(11) 
C10 0.073(16) 0.11(2) 0.17(3) 0.00(2) -0.066(19) -0.009(17) 
C11 0.062(12) 0.076(13) 0.072(13) -0.034(11) 0.007(11) 0.008(11) 
C12 0.065(11) 0.068(13) 0.055(10) -0.007(10) 0.020(9) -0.006(11) 
C13 0.088(14) 0.054(11) 0.062(11) -0.011(9) -0.007(12) 0.033(12) 
C14 0.12(2) 0.033(9) 0.109(17) 0.021(11) -0.027(16) 0.019(11) 
C15 0.062(13) 0.14(3) 0.086(16) 0.020(17) -0.021(13) 0.021(16) 
C16 0.061(10) 0.050(9) 0.065(10) -0.004(9) 0.002(11) -0.029(9) 
C17 0.084(14) 0.020(8) 0.108(16) -0.007(10) 0.012(13) -0.028(9) 
C18 0.056(11) 0.076(14) 0.078(14) 0.005(11) -0.021(10) -0.012(11) 
 
_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 C2 2.009(18) . ? 
Ni1 C3 2.004(19) . ? 
Ni1 C1 2.032(16) . ? 
Ni1 P1 2.156(5) . ? 
Ni1 P2 2.147(5) . ? 
P1 C11 1.83(2) . ? 
P1 C8 1.894(18) . ? 
P1 C5 1.92(2) . ? 
P2 C16 1.804(17) . ? 
P2 C12 1.847(18) . ? 
P2 C13 1.819(19) . ? 
C1 C2 1.43(2) . ? 
C2 C3 1.37(3) . ? 
C2 C4 1.51(3) . ? 
C5 C6 1.55(3) . ? 
C5 C7 1.51(3) . ? 
C8 C9 1.50(3) . ? 
C8 C10 1.54(3) . ? 
C11 C12 1.49(3) . ? 
C13 C15 1.42(3) . ? 
C13 C14 1.55(3) . ? 
C16 C18 1.49(3) . ? 
C16 C17 1.55(2) . ? 
C19 C20 1.39(2) . ? 
C19 C24 1.42(2) . ? 
C19 B1 1.62(2) . ? 
C20 C21 1.40(3) . ? 
C21 C22 1.37(3) . ? 
C22 C23 1.31(3) . ? 
C23 C24 1.39(3) . ? 
C25 C30 1.40(3) . ? 
C25 C26 1.40(2) . ? 
C25 B1 1.67(3) . ? 
C26 C27 1.34(3) . ? 
C27 C28 1.36(3) . ? 
C28 C29 1.42(3) . ? 
C29 C30 1.40(3) . ? 
C31 C36 1.40(2) . ? 
C31 C32 1.38(2) . ? 
C31 B1 1.68(3) . ? 
C32 C33 1.37(3) . ? 
C33 C34 1.42(3) . ? 
C34 C35 1.35(3) . ? 
C35 C36 1.41(3) . ? 
C37 C42 1.37(3) . ? 
C37 C38 1.40(3) . ? 
C37 B1 1.62(2) . ? 
C38 C39 1.40(3) . ? 
C39 C40 1.34(3) . ? 
C40 C41 1.39(3) . ? 
C41 C42 1.41(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 
C2 Ni1 C3 40.0(8) . . ? 
C2 Ni1 C1 41.4(7) . . ? 
C3 Ni1 C1 72.0(8) . . ? 
C2 Ni1 P1 134.5(6) . . ? 
C3 Ni1 P1 100.9(6) . . ? 
C1 Ni1 P1 171.6(5) . . ? 
C2 Ni1 P2 132.6(6) . . ? 
C3 Ni1 P2 165.3(6) . . ? 
C1 Ni1 P2 95.7(5) . . ? 
P1 Ni1 P2 90.63(19) . . ? 
C11 P1 C8 106.0(10) . . ? 
C11 P1 C5 105.7(11) . . ? 
C8 P1 C5 102.9(9) . . ? 
C11 P1 Ni1 107.7(7) . . ? 
C8 P1 Ni1 120.2(7) . . ? 
C5 P1 Ni1 113.3(8) . . ? 
C16 P2 C12 104.7(9) . . ? 
C16 P2 C13 109.4(10) . . ? 
C12 P2 C13 104.8(9) . . ? 
C16 P2 Ni1 115.4(6) . . ? 
C12 P2 Ni1 107.6(6) . . ? 
C13 P2 Ni1 114.0(8) . . ? 
C2 C1 Ni1 68.4(10) . . ? 
C3 C2 C1 115.6(18) . . ? 
C3 C2 C4 122(2) . . ? 
C1 C2 C4 120.5(19) . . ? 
C3 C2 Ni1 69.8(12) . . ? 
C1 C2 Ni1 70.1(10) . . ? 
C4 C2 Ni1 117.9(13) . . ? 
C2 C3 Ni1 70.2(10) . . ? 
C6 C5 C7 115(2) . . ? 
C6 C5 P1 114.6(19) . . ? 
C7 C5 P1 109.3(13) . . ? 
C9 C8 C10 115(2) . . ? 
C9 C8 P1 112.1(16) . . ? 
C10 C8 P1 107.7(14) . . ? 
C12 C11 P1 113.6(13) . . ? 
C11 C12 P2 111.6(13) . . ? 
C15 C13 C14 111(2) . . ? 
C15 C13 P2 117.5(16) . . ? 
C14 C13 P2 109.6(13) . . ? 
C18 C16 C17 109.7(16) . . ? 
C18 C16 P2 114.5(12) . . ? 
C17 C16 P2 112.0(13) . . ? 
C20 C19 C24 114.6(16) . . ? 
C20 C19 B1 124.5(15) . . ? 
C24 C19 B1 120.5(16) . . ? 
C19 C20 C21 123.2(18) . . ? 
C22 C21 C20 118(2) . . ? 
C23 C22 C21 122(2) . . ? 
C22 C23 C24 121(2) . . ? 
C23 C24 C19 121.0(19) . . ? 
C30 C25 C26 116.5(17) . . ? 
C30 C25 B1 122.7(16) . . ? 
C26 C25 B1 120.6(16) . . ? 
C27 C26 C25 125.3(19) . . ? 
C28 C27 C26 118(2) . . ? 
C27 C28 C29 121.8(19) . . ? 
C28 C29 C30 119(2) . . ? 
C25 C30 C29 120(2) . . ? 
C36 C31 C32 116.1(16) . . ? 
C36 C31 B1 119.6(15) . . ? 
C32 C31 B1 124.3(16) . . ? 
C33 C32 C31 124(2) . . ? 
C32 C33 C34 117(2) . . ? 
C35 C34 C33 122(2) . . ? 
C34 C35 C36 118(2) . . ? 
C31 C36 C35 122.5(19) . . ? 
C42 C37 C38 115.6(19) . . ? 
C42 C37 B1 121.7(17) . . ? 
C38 C37 B1 122.1(17) . . ? 
C39 C38 C37 121(2) . . ? 
C40 C39 C38 123(2) . . ? 
C39 C40 C41 117(2) . . ? 
C42 C41 C40 121(2) . . ? 
C41 C42 C37 122(2) . . ? 
C37 B1 C19 105.6(14) . . ? 
C37 B1 C25 111.7(15) . . ? 
C19 B1 C25 113.6(15) . . ? 
C37 B1 C31 112.3(15) . . ? 
C19 B1 C31 112.0(14) . . ? 
C25 B1 C31 101.9(14) . . ? 
 
_diffrn_measured_fraction_theta_max    0.830 
_diffrn_reflns_theta_full              25.05 
_diffrn_measured_fraction_theta_full   0.830 
_refine_diff_density_max    0.559 
_refine_diff_density_min   -1.007 
_refine_diff_density_rms    0.116 

#******************************************************************

 
data_[(MeIn)Ni(dippe)][BPh4]0.83 Cl2CH2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C48.83 H63.66 B Cl1.66 Ni P2' 
_chemical_formula_weight          854.40 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 
_symmetry_cell_setting            'triclinic' 
_symmetry_space_group_name_H-M    'P-1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    13.252(3) 
_cell_length_b                    16.619(4) 
_cell_length_c                    10.964(5) 
_cell_angle_alpha                 100.65(2) 
_cell_angle_beta                  105.09(2) 
_cell_angle_gamma                 94.31(2) 
_cell_volume                      2271.9(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       12.6 
_cell_measurement_theta_max       15.3 
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'orange' 
_exptl_crystal_size_max           0.350 
_exptl_crystal_size_mid           0.270 
_exptl_crystal_size_min           0.150 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.268 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              908.00 
_exptl_absorpt_coefficient_mu     0.647 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.880 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    'psi-scan' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       290(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_measurement_device_type   'AFC6S' 
_diffrn_measurement_method        'omega/2-theta scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'negligible' 
_diffrn_reflns_number             7090 
_diffrn_reflns_av_R_equivalents   0.1164 
_diffrn_reflns_av_sigmaI/netI     0.0797 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.52 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              6792 
_reflns_number_gt                 4490 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'MSC/AFC Diffractometer Control' 
_computing_cell_refinement        'MSC/AFC Diffractometer Control' 
_computing_data_reduction         'teXsan' 
_computing_structure_solution     'DIRDIF' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP32 (L.J.Farrugia, 1999)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.1803P)^2^+1.2460P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6792 
_refine_ls_number_parameters      481 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1460 
_refine_ls_R_factor_gt            0.1025 
_refine_ls_wR_factor_ref          0.3924 
_refine_ls_wR_factor_gt           0.2966 
_refine_ls_goodness_of_fit_ref    1.261
_refine_ls_restrained_S_all       1.261 
_refine_ls_shift/su_max           1.205 
_refine_ls_shift/su_mean          0.123 
 
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 0.31449(9) 0.33883(7) 0.17691(11) 0.0354(4) Uani 1 1 d . . . 
P1 P 0.2760(2) 0.27199(14) -0.0207(2) 0.0359(6) Uani 1 1 d . . . 
P2 P 0.45385(19) 0.27695(15) 0.2255(2) 0.0352(6) Uani 1 1 d . . . 
C1 C 0.1906(8) 0.4106(6) 0.1667(8) 0.036(2) Uani 1 1 d . . . 
H1 H 0.1499 0.4149 0.0857 0.043 Uiso 1 1 calc R . . 
C2 C 0.2881(8) 0.4587(6) 0.2374(11) 0.048(3) Uani 1 1 d . . . 
C3 C 0.3288(9) 0.4231(7) 0.3426(11) 0.054(3) Uani 1 1 d . . . 
H3 H 0.3974 0.4360 0.3962 0.065 Uiso 1 1 calc R . . 
C4 C 0.2536(8) 0.3664(7) 0.3564(10) 0.047(3) Uani 1 1 d . . . 
C5 C 0.1650(9) 0.3519(6) 0.2449(12) 0.052(3) Uani 1 1 d . . . 
C6 C 0.2504(10) 0.3180(8) 0.4496(12) 0.060(3) Uani 1 1 d . . . 
H6 H 0.3071 0.3241 0.5229 0.072 Uiso 1 1 calc R . . 
C7 C 0.1632(12) 0.2623(8) 0.4312(15) 0.072(4) Uani 1 1 d . . . 
H7 H 0.1623 0.2303 0.4922 0.087 Uiso 1 1 calc R . . 
C8 C 0.0760(10) 0.2522(9) 0.3236(14) 0.066(3) Uani 1 1 d . . . 
H8 H 0.0163 0.2163 0.3161 0.080 Uiso 1 1 calc R . . 
C9 C 0.0782(10) 0.2949(9) 0.2297(14) 0.076(4) Uani 1 1 d . . . 
H9 H 0.0217 0.2859 0.1555 0.091 Uiso 1 1 calc R . . 
C10 C 0.3306(10) 0.5328(7) 0.2026(13) 0.058(3) Uani 1 1 d . . . 
H10A H 0.2820 0.5427 0.1267 0.087 Uiso 1 1 calc R . . 
H10B H 0.3970 0.5247 0.1858 0.087 Uiso 1 1 calc R . . 
H10C H 0.3403 0.5795 0.2727 0.087 Uiso 1 1 calc R . . 
C11 C 0.2957(9) 0.3390(7) -0.1365(11) 0.054(3) Uani 1 1 d . . . 
H11 H 0.2937 0.3013 -0.2175 0.064 Uiso 1 1 calc R . . 
C12 C 0.3999(10) 0.3881(7) -0.0915(13) 0.064(3) Uani 1 1 d . . . 
H12A H 0.4531 0.3523 -0.0741 0.096 Uiso 1 1 calc R . . 
H12B H 0.4046 0.4278 -0.0139 0.096 Uiso 1 1 calc R . . 
H12C H 0.4104 0.4163 -0.1570 0.096 Uiso 1 1 calc R . . 
C13 C 0.2025(10) 0.3895(8) -0.1686(11) 0.062(3) Uani 1 1 d . . . 
H13A H 0.1374 0.3529 -0.1983 0.093 Uiso 1 1 calc R . . 
H13B H 0.2096 0.4182 -0.2349 0.093 Uiso 1 1 calc R . . 
H13C H 0.2026 0.4288 -0.0924 0.093 Uiso 1 1 calc R . . 
C14 C 0.1441(8) 0.2125(7) -0.0969(10) 0.050(3) Uani 1 1 d . . . 
H14 H 0.0937 0.2521 -0.0892 0.060 Uiso 1 1 calc R . . 
C15 C 0.1224(10) 0.1489(7) -0.0217(10) 0.061(3) Uani 1 1 d . . . 
H15A H 0.1373 0.1748 0.0681 0.092 Uiso 1 1 calc R . . 
H15B H 0.1663 0.1061 -0.0312 0.092 Uiso 1 1 calc R . . 
H15C H 0.0496 0.1254 -0.0541 0.092 Uiso 1 1 calc R . . 
C16 C 0.1214(10) 0.1769(10) -0.2373(12) 0.075(4) Uani 1 1 d . . . 
H16A H 0.1378 0.2190 -0.2808 0.113 Uiso 1 1 calc R . . 
H16B H 0.0481 0.1552 -0.2719 0.113 Uiso 1 1 calc R . . 
H16C H 0.1635 0.1332 -0.2500 0.113 Uiso 1 1 calc R . . 
C17 C 0.3694(9) 0.1950(6) -0.0298(10) 0.045(3) Uani 1 1 d . . . 
H17A H 0.3382 0.1429 -0.0192 0.054 Uiso 1 1 calc R . . 
H17B H 0.3812 0.1860 -0.1147 0.054 Uiso 1 1 calc R . . 
C18 C 0.4709(8) 0.2212(6) 0.0691(11) 0.048(3) Uani 1 1 d . . . 
H18A H 0.5155 0.2572 0.0387 0.057 Uiso 1 1 calc R . . 
H18B H 0.5059 0.1731 0.0831 0.057 Uiso 1 1 calc R . . 
C19 C 0.4430(8) 0.1997(5) 0.3211(9) 0.040(2) Uani 1 1 d . . . 
H19 H 0.4397 0.2297 0.4055 0.048 Uiso 1 1 calc R . . 
C20 C 0.3433(10) 0.1379(9) 0.2659(12) 0.069(3) Uani 1 1 d . . . 
H20A H 0.2830 0.1670 0.2483 0.104 Uiso 1 1 calc R . . 
H20B H 0.3373 0.1047 0.3274 0.104 Uiso 1 1 calc R . . 
H20C H 0.3466 0.1029 0.1873 0.104 Uiso 1 1 calc R . . 
C21 C 0.5407(11) 0.1525(8) 0.3471(13) 0.070(4) Uani 1 1 d . . . 
H21A H 0.6036 0.1914 0.3808 0.105 Uiso 1 1 calc R . . 
H21B H 0.5429 0.1177 0.2678 0.105 Uiso 1 1 calc R . . 
H21C H 0.5358 0.1192 0.4087 0.105 Uiso 1 1 calc R . . 
C22 C 0.5826(8) 0.3393(8) 0.3087(12) 0.054(3) Uani 1 1 d . . . 
H22 H 0.6366 0.3045 0.2943 0.065 Uiso 1 1 calc R . . 
C23 C 0.6005(10) 0.4143(7) 0.2557(16) 0.083(5) Uani 1 1 d . . . 
H23A H 0.5889 0.3983 0.1639 0.124 Uiso 1 1 calc R . . 
H23B H 0.6717 0.4404 0.2954 0.124 Uiso 1 1 calc R . . 
H23C H 0.5525 0.4522 0.2739 0.124 Uiso 1 1 calc R . . 
C24 C 0.5993(10) 0.3625(9) 0.4570(12) 0.070(4) Uani 1 1 d . . . 
H24A H 0.5854 0.3136 0.4880 0.106 Uiso 1 1 calc R . . 
H24B H 0.5521 0.4009 0.4758 0.106 Uiso 1 1 calc R . . 
H24C H 0.6707 0.3872 0.4989 0.106 Uiso 1 1 calc R . . 
C25 C 0.6155(8) 0.1587(6) 0.7744(10) 0.042(2) Uani 1 1 d . . . 
C26 C 0.5725(8) 0.2333(6) 0.7645(10) 0.041(2) Uani 1 1 d . . . 
H26 H 0.6123 0.2834 0.8102 0.049 Uiso 1 1 calc R . . 
C27 C 0.4710(9) 0.2320(7) 0.6865(12) 0.056(3) Uani 1 1 d . . . 
H27 H 0.4453 0.2818 0.6774 0.067 Uiso 1 1 calc R . . 
C28 C 0.4086(9) 0.1604(8) 0.6235(11) 0.056(3) Uani 1 1 d . . . 
H28 H 0.3387 0.1610 0.5791 0.067 Uiso 1 1 calc R . . 
C29 C 0.4493(9) 0.0864(7) 0.6255(12) 0.060(3) Uani 1 1 d . . . 
H29 H 0.4089 0.0373 0.5763 0.073 Uiso 1 1 calc R . . 
C30 C 0.5482(8) 0.0861(6) 0.6995(10) 0.047(2) Uani 1 1 d . . . 
H30 H 0.5736 0.0355 0.7014 0.056 Uiso 1 1 calc R . . 
C31 C 0.7332(8) 0.1073(6) 0.9820(9) 0.041(2) Uani 1 1 d . . . 
C32 C 0.6468(8) 0.0673(7) 0.9964(11) 0.049(3) Uani 1 1 d . . . 
H32 H 0.5830 0.0660 0.9350 0.059 Uiso 1 1 calc R . . 
C33 C 0.6468(9) 0.0271(7) 1.0984(11) 0.051(3) Uani 1 1 d . . . 
H33 H 0.5846 -0.0013 1.1014 0.062 Uiso 1 1 calc R . . 
C34 C 0.7388(11) 0.0296(7) 1.1939(11) 0.060(3) Uani 1 1 d . . . 
H34 H 0.7409 0.0026 1.2614 0.072 Uiso 1 1 calc R . . 
C35 C 0.8266(12) 0.0736(10) 1.1850(14) 0.083(5) Uani 1 1 d . . . 
H35 H 0.8896 0.0786 1.2495 0.100 Uiso 1 1 calc R . . 
C36 C 0.8238(9) 0.1101(9) 1.0842(14) 0.073(4) Uani 1 1 d . . . 
H36 H 0.8860 0.1391 1.0823 0.088 Uiso 1 1 calc R . . 
C37 C 0.7922(8) 0.0981(7) 0.7633(12) 0.058(3) Uani 1 1 d . . . 
C38 C 0.8447(9) 0.0333(8) 0.7894(18) 0.084(5) Uani 1 1 d . . . 
H38 H 0.8523 0.0187 0.8689 0.100 Uiso 1 1 calc R . . 
C39 C 0.8864(14) -0.0108(11) 0.700(3) 0.108(7) Uani 1 1 d . . . 
H39 H 0.9203 -0.0554 0.7212 0.130 Uiso 1 1 calc R . . 
C40 C 0.8812(17) 0.0062(16) 0.589(3) 0.129(10) Uani 1 1 d . . . 
H40 H 0.9110 -0.0264 0.5327 0.155 Uiso 1 1 calc R . . 
C41 C 0.8309(14) 0.0738(18) 0.5501(16) 0.128(10) Uani 1 1 d . . . 
H41 H 0.8270 0.0874 0.4705 0.153 Uiso 1 1 calc R . . 
C42 C 0.7880(10) 0.1179(10) 0.6412(13) 0.083(5) Uani 1 1 d . . . 
H42 H 0.7547 0.1630 0.6210 0.100 Uiso 1 1 calc R . . 
C43 C 0.7988(7) 0.2496(6) 0.9234(10) 0.041(2) Uani 1 1 d . . . 
C44 C 0.7823(8) 0.2966(6) 1.0331(10) 0.046(2) Uani 1 1 d . . . 
H44 H 0.7366 0.2730 1.0720 0.055 Uiso 1 1 calc R . . 
C45 C 0.8290(10) 0.3745(6) 1.0863(13) 0.065(4) Uani 1 1 d . . . 
H45 H 0.8155 0.4030 1.1606 0.078 Uiso 1 1 calc R . . 
C46 C 0.8977(9) 0.4130(7) 1.0306(14) 0.061(3) Uani 1 1 d . . . 
H46 H 0.9284 0.4674 1.0648 0.074 Uiso 1 1 calc R . . 
C47 C 0.9191(9) 0.3662(7) 0.9202(13) 0.057(3) Uani 1 1 d . . . 
H47 H 0.9661 0.3887 0.8818 0.068 Uiso 1 1 calc R . . 
C48 C 0.8690(8) 0.2877(6) 0.8717(11) 0.048(2) Uani 1 1 d . . . 
H48 H 0.8831 0.2577 0.7989 0.058 Uiso 1 1 calc R . . 
B1 B 0.7368(9) 0.1541(7) 0.8644(12) 0.042(3) Uani 1 1 d . . . 
Cl1 Cl 0.9067(9) 0.4625(7) 0.5880(11) 0.193(4) Uiso 0.83 1 d P . . 
Cl2 Cl 0.8811(10) 0.2940(8) 0.5081(12) 0.217(5) Uiso 0.83 1 d P . . 
C49 C 0.926(3) 0.379(2) 0.478(3) 0.170(13) Uiso 0.83 1 d P . . 
H49A H 0.8900 0.3834 0.3903 0.204 Uiso 0.83 1 calc PR . . 
H49B H 1.0009 0.3803 0.4847 0.204 Uiso 0.83 1 calc PR . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ni1 0.0362(7) 0.0334(7) 0.0409(7) 0.0044(5) 0.0176(5) 0.0156(5) 
P1 0.0426(14) 0.0322(12) 0.0367(13) 0.0073(10) 0.0161(11) 0.0101(10) 
P2 0.0363(13) 0.0349(12) 0.0407(13) 0.0106(10) 0.0170(11) 0.0144(10) 
C1 0.052(6) 0.039(5) 0.020(4) 0.006(4) 0.011(4) 0.020(4) 
C2 0.049(6) 0.040(6) 0.061(7) 0.013(5) 0.020(5) 0.032(5) 
C3 0.054(7) 0.049(6) 0.052(6) -0.013(5) 0.016(5) 0.024(5) 
C4 0.042(6) 0.055(6) 0.049(6) 0.012(5) 0.016(5) 0.030(5) 
C5 0.053(6) 0.040(6) 0.088(8) 0.031(5) 0.045(6) 0.033(5) 
C6 0.069(8) 0.068(8) 0.054(7) 0.015(6) 0.026(6) 0.031(6) 
C7 0.087(10) 0.059(8) 0.100(10) 0.028(7) 0.062(9) 0.032(7) 
C8 0.049(7) 0.086(9) 0.091(9) 0.048(8) 0.041(7) 0.024(6) 
C9 0.044(7) 0.097(10) 0.086(9) -0.015(8) 0.041(7) 0.013(7) 
C10 0.063(7) 0.037(6) 0.079(8) 0.018(5) 0.022(6) 0.017(5) 
C11 0.060(7) 0.066(7) 0.052(6) 0.030(5) 0.030(6) 0.020(6) 
C12 0.073(8) 0.055(7) 0.089(9) 0.052(7) 0.039(7) 0.008(6) 
C13 0.073(8) 0.076(8) 0.052(7) 0.027(6) 0.028(6) 0.032(7) 
C14 0.039(6) 0.064(7) 0.052(6) 0.017(5) 0.013(5) 0.020(5) 
C15 0.076(8) 0.061(7) 0.037(6) -0.006(5) 0.012(6) 0.002(6) 
C16 0.052(7) 0.111(11) 0.057(7) 0.019(7) 0.007(6) 0.002(7) 
C17 0.073(7) 0.032(5) 0.043(5) 0.009(4) 0.033(5) 0.027(5) 
C18 0.039(6) 0.043(6) 0.074(7) 0.014(5) 0.032(5) 0.021(5) 
C19 0.071(7) 0.024(4) 0.035(5) 0.009(4) 0.026(5) 0.021(4) 
C20 0.063(8) 0.093(10) 0.060(7) 0.023(7) 0.029(6) -0.003(7) 
C21 0.070(8) 0.071(8) 0.075(8) 0.020(7) 0.019(7) 0.035(7) 
C22 0.028(5) 0.068(7) 0.073(8) 0.027(6) 0.015(5) 0.004(5) 
C23 0.048(7) 0.037(6) 0.133(13) 0.008(7) -0.014(8) -0.017(5) 
C24 0.053(7) 0.076(9) 0.062(8) -0.018(6) 0.007(6) 0.002(6) 
C25 0.055(6) 0.028(5) 0.049(6) 0.009(4) 0.025(5) 0.005(4) 
C26 0.042(5) 0.042(5) 0.046(5) 0.011(4) 0.022(5) 0.014(4) 
C27 0.053(7) 0.043(6) 0.080(8) 0.026(6) 0.017(6) 0.028(5) 
C28 0.043(6) 0.076(8) 0.053(6) 0.018(6) 0.016(5) 0.020(6) 
C29 0.053(7) 0.039(6) 0.080(8) -0.005(5) 0.020(6) -0.012(5) 
C30 0.046(6) 0.038(5) 0.053(6) 0.013(5) 0.005(5) 0.014(4) 
C31 0.039(5) 0.030(5) 0.043(5) -0.003(4) 0.002(4) 0.002(4) 
C32 0.034(5) 0.063(7) 0.050(6) 0.008(5) 0.014(5) 0.005(5) 
C33 0.049(6) 0.061(7) 0.052(6) 0.011(5) 0.028(5) 0.012(5) 
C34 0.081(9) 0.052(7) 0.048(6) 0.012(5) 0.019(6) 0.011(6) 
C35 0.070(9) 0.102(11) 0.074(9) 0.058(8) -0.010(7) -0.009(8) 
C36 0.030(6) 0.088(9) 0.097(10) 0.041(8) 0.001(6) -0.014(6) 
C37 0.043(6) 0.051(6) 0.069(8) -0.030(5) 0.029(5) -0.002(5) 
C38 0.039(6) 0.059(8) 0.156(15) 0.000(8) 0.046(8) 0.014(6) 
C39 0.072(11) 0.076(11) 0.18(2) -0.011(12) 0.058(13) 0.023(8) 
C40 0.078(13) 0.136(19) 0.14(2) -0.074(17) 0.057(14) -0.027(12) 
C41 0.062(10) 0.23(3) 0.059(9) -0.050(13) 0.023(8) -0.021(13) 
C42 0.058(8) 0.106(11) 0.065(8) -0.032(8) 0.021(7) -0.002(7) 
C43 0.029(5) 0.037(5) 0.052(6) 0.005(4) 0.003(4) 0.003(4) 
C44 0.049(6) 0.040(6) 0.047(6) 0.005(4) 0.013(5) 0.005(5) 
C45 0.065(8) 0.028(5) 0.085(9) -0.002(5) -0.003(7) 0.016(5) 
C46 0.043(6) 0.029(5) 0.102(10) 0.011(6) 0.006(6) 0.002(5) 
C47 0.044(6) 0.046(6) 0.088(9) 0.033(6) 0.019(6) 0.007(5) 
C48 0.042(6) 0.043(6) 0.061(7) 0.003(5) 0.022(5) 0.007(5) 
B1 0.042(6) 0.031(6) 0.063(7) 0.018(5) 0.021(6) 0.017(5) 
 
_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 C3 2.034(10) . ? 
Ni1 C1 2.092(9) . ? 
Ni1 C2 2.066(9) . ? 
Ni1 P1 2.153(3) . ? 
Ni1 P2 2.174(3) . ? 
Ni1 C4 2.299(10) . ? 
Ni1 C5 2.303(10) . ? 
P1 C17 1.853(9) . ? 
P1 C14 1.846(11) . ? 
P1 C11 1.890(10) . ? 
P2 C19 1.820(9) . ? 
P2 C18 1.870(11) . ? 
P2 C22 1.842(11) . ? 
C1 C2 1.416(15) . ? 
C1 C5 1.488(14) . ? 
C2 C3 1.396(16) . ? 
C2 C10 1.469(16) . ? 
C3 C4 1.376(17) . ? 
C4 C5 1.425(16) . ? 
C4 C6 1.419(16) . ? 
C5 C9 1.388(17) . ? 
C6 C7 1.372(19) . ? 
C7 C8 1.39(2) . ? 
C8 C9 1.359(19) . ? 
C11 C12 1.464(16) . ? 
C11 C13 1.546(16) . ? 
C14 C16 1.485(17) . ? 
C14 C15 1.511(16) . ? 
C17 C18 1.468(15) . ? 
C19 C20 1.523(16) . ? 
C19 C21 1.555(15) . ? 
C22 C23 1.496(17) . ? 
C22 C24 1.553(17) . ? 
C25 C26 1.413(14) . ? 
C25 C30 1.421(14) . ? 
C25 B1 1.669(16) . ? 
C26 C27 1.390(15) . ? 
C27 C28 1.352(17) . ? 
C28 C29 1.381(17) . ? 
C29 C30 1.351(16) . ? 
C31 C32 1.340(14) . ? 
C31 C36 1.404(15) . ? 
C31 B1 1.633(16) . ? 
C32 C33 1.405(16) . ? 
C33 C34 1.378(17) . ? 
C34 C35 1.362(19) . ? 
C35 C36 1.350(17) . ? 
C37 C38 1.361(19) . ? 
C37 C42 1.42(2) . ? 
C37 B1 1.666(15) . ? 
C38 C39 1.37(2) . ? 
C39 C40 1.29(3) . ? 
C40 C41 1.42(3) . ? 
C41 C42 1.40(2) . ? 
C43 C44 1.385(15) . ? 
C43 C48 1.380(15) . ? 
C43 B1 1.661(15) . ? 
C44 C45 1.347(15) . ? 
C45 C46 1.399(19) . ? 
C46 C47 1.418(19) . ? 
C47 C48 1.363(15) . ? 
Cl1 C49 1.74(4) . ? 
Cl2 C49 1.62(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 
C3 Ni1 C1 66.1(4) . . ? 
C3 Ni1 C2 39.8(4) . . ? 
C1 Ni1 C2 39.8(4) . . ? 
C3 Ni1 P1 165.3(3) . . ? 
C1 Ni1 P1 100.5(2) . . ? 
C2 Ni1 P1 125.8(3) . . ? 
C3 Ni1 P2 103.0(3) . . ? 
C1 Ni1 P2 169.1(2) . . ? 
C2 Ni1 P2 131.6(3) . . ? 
P1 Ni1 P2 90.36(10) . . ? 
C3 Ni1 C4 36.4(4) . . ? 
C1 Ni1 C4 63.1(3) . . ? 
C2 Ni1 C4 62.8(4) . . ? 
P1 Ni1 C4 144.3(3) . . ? 
P2 Ni1 C4 108.0(2) . . ? 
C3 Ni1 C5 63.0(5) . . ? 
C1 Ni1 C5 39.2(4) . . ? 
C2 Ni1 C5 64.7(4) . . ? 
P1 Ni1 C5 111.1(3) . . ? 
P2 Ni1 C5 136.5(3) . . ? 
C4 Ni1 C5 36.1(4) . . ? 
C17 P1 C14 105.0(5) . . ? 
C17 P1 C11 105.2(5) . . ? 
C14 P1 C11 105.1(5) . . ? 
C17 P1 Ni1 107.7(3) . . ? 
C14 P1 Ni1 119.4(4) . . ? 
C11 P1 Ni1 113.3(4) . . ? 
C19 P2 C18 106.8(5) . . ? 
C19 P2 C22 104.9(5) . . ? 
C18 P2 C22 104.2(5) . . ? 
C19 P2 Ni1 114.2(3) . . ? 
C18 P2 Ni1 106.6(3) . . ? 
C22 P2 Ni1 119.2(4) . . ? 
C2 C1 C5 107.9(8) . . ? 
C2 C1 Ni1 69.1(5) . . ? 
C5 C1 Ni1 78.1(5) . . ? 
C1 C2 C3 106.5(10) . . ? 
C1 C2 C10 123.8(10) . . ? 
C3 C2 C10 129.7(11) . . ? 
C1 C2 Ni1 71.1(5) . . ? 
C3 C2 Ni1 68.9(5) . . ? 
C10 C2 Ni1 126.6(8) . . ? 
C4 C3 C2 110.9(10) . . ? 
C4 C3 Ni1 82.3(7) . . ? 
C2 C3 Ni1 71.3(6) . . ? 
C5 C4 C6 116.9(11) . . ? 
C5 C4 C3 108.9(9) . . ? 
C6 C4 C3 134.1(11) . . ? 
C5 C4 Ni1 72.1(6) . . ? 
C6 C4 Ni1 129.4(7) . . ? 
C3 C4 Ni1 61.3(6) . . ? 
C9 C5 C4 121.7(11) . . ? 
C9 C5 C1 133.6(12) . . ? 
C4 C5 C1 104.6(9) . . ? 
C9 C5 Ni1 131.1(8) . . ? 
C4 C5 Ni1 71.8(6) . . ? 
C1 C5 Ni1 62.7(5) . . ? 
C7 C6 C4 119.7(12) . . ? 
C6 C7 C8 121.9(12) . . ? 
C9 C8 C7 120.0(12) . . ? 
C8 C9 C5 119.7(13) . . ? 
C12 C11 C13 114.7(10) . . ? 
C12 C11 P1 111.7(8) . . ? 
C13 C11 P1 110.7(8) . . ? 
C16 C14 C15 112.4(11) . . ? 
C16 C14 P1 115.0(8) . . ? 
C15 C14 P1 111.0(7) . . ? 
C18 C17 P1 112.4(7) . . ? 
C17 C18 P2 111.6(7) . . ? 
C20 C19 C21 109.4(9) . . ? 
C20 C19 P2 114.1(7) . . ? 
C21 C19 P2 113.2(8) . . ? 
C23 C22 C24 111.2(12) . . ? 
C23 C22 P2 113.3(8) . . ? 
C24 C22 P2 111.3(8) . . ? 
C26 C25 C30 115.1(9) . . ? 
C26 C25 B1 123.6(9) . . ? 
C30 C25 B1 121.2(8) . . ? 
C27 C26 C25 120.1(10) . . ? 
C28 C27 C26 121.8(10) . . ? 
C29 C28 C27 119.7(10) . . ? 
C30 C29 C28 119.4(10) . . ? 
C29 C30 C25 123.5(10) . . ? 
C32 C31 C36 113.3(10) . . ? 
C32 C31 B1 125.6(9) . . ? 
C36 C31 B1 121.0(9) . . ? 
C31 C32 C33 124.1(10) . . ? 
C34 C33 C32 120.1(11) . . ? 
C33 C34 C35 116.9(11) . . ? 
C34 C35 C36 121.1(12) . . ? 
C35 C36 C31 124.4(11) . . ? 
C38 C37 C42 115.5(12) . . ? 
C38 C37 B1 124.3(13) . . ? 
C42 C37 B1 120.1(11) . . ? 
C37 C38 C39 120.9(19) . . ? 
C40 C39 C38 124(2) . . ? 
C41 C40 C39 121.5(19) . . ? 
C40 C41 C42 114(2) . . ? 
C37 C42 C41 124.0(19) . . ? 
C44 C43 C48 115.3(9) . . ? 
C44 C43 B1 120.0(9) . . ? 
C48 C43 B1 124.7(9) . . ? 
C45 C44 C43 123.5(11) . . ? 
C46 C45 C44 120.4(12) . . ? 
C45 C46 C47 117.9(10) . . ? 
C46 C47 C48 118.4(11) . . ? 
C47 C48 C43 124.4(11) . . ? 
C31 B1 C25 111.1(8) . . ? 
C31 B1 C43 110.2(9) . . ? 
C25 B1 C43 108.7(7) . . ? 
C31 B1 C37 109.3(8) . . ? 
C25 B1 C37 104.6(9) . . ? 
C43 B1 C37 112.8(9) . . ? 
Cl2 C49 Cl1 109(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.844 
_diffrn_reflns_theta_full              25.05 
_diffrn_measured_fraction_theta_full   0.844 
_refine_diff_density_max    1.995 
_refine_diff_density_min   -1.279 
_refine_diff_density_rms    0.246 

#******************************************************************

 
data_[Ni(C5Me5)dippe]BPh4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C48 H67 B Ni P2' 
_chemical_formula_weight          775.48 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ni'  'Ni'   0.3393   1.1124 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P21/n' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    14.207(4) 
_cell_length_b                    21.302(5) 
_cell_length_c                    14.514(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.72(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4316(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       12.7
_cell_measurement_theta_max       14.8
 
_exptl_crystal_description        'irregular' 
_exptl_crystal_colour             'dark' 
_exptl_crystal_size_max           0.300
_exptl_crystal_size_mid           0.300
_exptl_crystal_size_min           0.220
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.193 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1672 
_exptl_absorpt_coefficient_mu     0.555 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.920 
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'psi-scan' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       290(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'AFC6S' 
_diffrn_measurement_method        'omega/2-theta' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         -5.63
_diffrn_reflns_number             6513 
_diffrn_reflns_av_R_equivalents   0.0317 
_diffrn_reflns_av_sigmaI/netI     0.1067 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.86 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              6284 
_reflns_number_gt                 3700 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'MSC/AFC Diffractometer Control' 
_computing_cell_refinement        'MSC/AFC Diffractometer Control' 
_computing_data_reduction         'texsan' 
_computing_structure_solution     'DIRDIF' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP32 (L.J.Farrugia, 1999)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 

_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.1930P)^2^+3.5435P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6284 
_refine_ls_number_parameters      469 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1382 
_refine_ls_R_factor_gt            0.0811 
_refine_ls_wR_factor_ref          0.2954 
_refine_ls_wR_factor_gt           0.2517 
_refine_ls_goodness_of_fit_ref    1.060 
_refine_ls_restrained_S_all       1.060 
_refine_ls_shift/su_max           0.055 
_refine_ls_shift/su_mean          0.007 
 
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 0.31373(7) 0.05494(5) 0.24864(7) 0.0346(3) Uani 1 1 d . . . 
P1 P 0.31256(15) 0.14176(10) 0.32798(14) 0.0354(5) Uani 1 1 d . . . 
P2 P 0.43434(15) 0.09072(10) 0.19017(14) 0.0356(5) Uani 1 1 d . . . 
C1 C 0.3152(7) -0.0472(4) 0.2474(7) 0.053(2) Uani 1 1 d . . . 
C2 C 0.2630(6) -0.0217(4) 0.1601(6) 0.041(2) Uani 1 1 d . . . 
C3 C 0.1827(6) 0.0123(5) 0.1762(7) 0.053(2) Uani 1 1 d . . . 
C4 C 0.1874(6) 0.0101(4) 0.2772(7) 0.049(2) Uani 1 1 d . . . 
C5 C 0.2709(7) -0.0274(5) 0.3173(7) 0.061(3) Uani 1 1 d . . . 
C6 C 0.3920(9) -0.0963(5) 0.2583(9) 0.078(3) Uani 1 1 d . . . 
H6A H 0.4119 -0.1026 0.1993 0.117 Uiso 1 1 calc R . . 
H6B H 0.3675 -0.1350 0.2782 0.117 Uiso 1 1 calc R . . 
H6C H 0.4457 -0.0828 0.3043 0.117 Uiso 1 1 calc R . . 
C7 C 0.2815(9) -0.0403(5) 0.0642(7) 0.070(3) Uani 1 1 d . . . 
H7A H 0.3403 -0.0635 0.0712 0.105 Uiso 1 1 calc R . . 
H7B H 0.2862 -0.0032 0.0277 0.105 Uiso 1 1 calc R . . 
H7C H 0.2297 -0.0659 0.0330 0.105 Uiso 1 1 calc R . . 
C8 C 0.1020(8) 0.0352(6) 0.1055(8) 0.076(3) Uani 1 1 d . . . 
H8A H 0.0573 0.0570 0.1362 0.113 Uiso 1 1 calc R . . 
H8B H 0.0705 0.0002 0.0709 0.113 Uiso 1 1 calc R . . 
H8C H 0.1254 0.0633 0.0632 0.113 Uiso 1 1 calc R . . 
C9 C 0.1115(8) 0.0309(6) 0.3272(9) 0.082(4) Uani 1 1 d . . . 
H9A H 0.0648 0.0551 0.2856 0.123 Uiso 1 1 calc R . . 
H9B H 0.1392 0.0563 0.3801 0.123 Uiso 1 1 calc R . . 
H9C H 0.0810 -0.0051 0.3486 0.123 Uiso 1 1 calc R . . 
C10 C 0.2943(9) -0.0503(5) 0.4199(8) 0.076(3) Uani 1 1 d . . . 
H10A H 0.2532 -0.0295 0.4557 0.114 Uiso 1 1 calc R . . 
H10B H 0.3599 -0.0410 0.4459 0.114 Uiso 1 1 calc R . . 
H10C H 0.2842 -0.0949 0.4217 0.114 Uiso 1 1 calc R . . 
C11 C 0.2006(7) 0.1864(4) 0.3218(6) 0.048(2) Uani 1 1 d . . . 
H11 H 0.1569 0.1594 0.3487 0.057 Uiso 1 1 calc R . . 
C12 C 0.2077(9) 0.2467(5) 0.3756(8) 0.073(3) Uani 1 1 d . . . 
H12A H 0.2387 0.2392 0.4393 0.109 Uiso 1 1 calc R . . 
H12B H 0.1446 0.2631 0.3748 0.109 Uiso 1 1 calc R . . 
H12C H 0.2443 0.2765 0.3473 0.109 Uiso 1 1 calc R . . 
C13 C 0.1514(9) 0.1992(6) 0.2188(8) 0.085(4) Uani 1 1 d . . . 
H13A H 0.1471 0.1607 0.1838 0.128 Uiso 1 1 calc R . . 
H13B H 0.1885 0.2291 0.1913 0.128 Uiso 1 1 calc R . . 
H13C H 0.0883 0.2156 0.2176 0.128 Uiso 1 1 calc R . . 
C14 C 0.3629(7) 0.1412(5) 0.4550(6) 0.052(2) Uani 1 1 d . . . 
H14 H 0.3731 0.1852 0.4740 0.062 Uiso 1 1 calc R . . 
C15 C 0.4608(8) 0.1096(7) 0.4756(7) 0.085(4) Uani 1 1 d . . . 
H15A H 0.5019 0.1284 0.4378 0.127 Uiso 1 1 calc R . . 
H15B H 0.4537 0.0656 0.4614 0.127 Uiso 1 1 calc R . . 
H15C H 0.4884 0.1148 0.5408 0.127 Uiso 1 1 calc R . . 
C16 C 0.2958(9) 0.1142(6) 0.5132(7) 0.079(4) Uani 1 1 d . . . 
H16A H 0.2351 0.1353 0.4985 0.118 Uiso 1 1 calc R . . 
H16B H 0.3224 0.1198 0.5785 0.118 Uiso 1 1 calc R . . 
H16C H 0.2870 0.0702 0.4999 0.118 Uiso 1 1 calc R . . 
C17 C 0.3881(7) 0.1988(4) 0.2807(6) 0.050(2) Uani 1 1 d . . . 
H17A H 0.3491 0.2226 0.2307 0.059 Uiso 1 1 calc R . . 
H17B H 0.4153 0.2281 0.3297 0.059 Uiso 1 1 calc R . . 
C18 C 0.4665(7) 0.1671(5) 0.2441(7) 0.052(2) Uani 1 1 d . . . 
H18A H 0.5204 0.1615 0.2953 0.062 Uiso 1 1 calc R . . 
H18B H 0.4873 0.1942 0.1981 0.062 Uiso 1 1 calc R . . 
C19 C 0.5533(6) 0.0514(5) 0.2072(6) 0.048(2) Uani 1 1 d . . . 
H19 H 0.5992 0.0834 0.1956 0.058 Uiso 1 1 calc R . . 
C20 C 0.5615(8) -0.0012(5) 0.1419(8) 0.070(3) Uani 1 1 d . . . 
H20A H 0.5396 0.0125 0.0785 0.105 Uiso 1 1 calc R . . 
H20B H 0.5231 -0.0358 0.1555 0.105 Uiso 1 1 calc R . . 
H20C H 0.6272 -0.0142 0.1496 0.105 Uiso 1 1 calc R . . 
C21 C 0.5865(8) 0.0298(6) 0.3105(7) 0.072(3) Uani 1 1 d . . . 
H21A H 0.5806 0.0641 0.3520 0.108 Uiso 1 1 calc R . . 
H21B H 0.6521 0.0164 0.3196 0.108 Uiso 1 1 calc R . . 
H21C H 0.5471 -0.0045 0.3236 0.108 Uiso 1 1 calc R . . 
C22 C 0.4056(6) 0.1051(5) 0.0629(5) 0.045(2) Uani 1 1 d . . . 
H22 H 0.3991 0.0639 0.0324 0.054 Uiso 1 1 calc R . . 
C23 C 0.4839(8) 0.1410(5) 0.0236(7) 0.063(3) Uani 1 1 d . . . 
H23A H 0.5442 0.1198 0.0415 0.094 Uiso 1 1 calc R . . 
H23B H 0.4892 0.1829 0.0484 0.094 Uiso 1 1 calc R . . 
H23C H 0.4671 0.1427 -0.0435 0.094 Uiso 1 1 calc R . . 
C24 C 0.3089(8) 0.1388(5) 0.0340(7) 0.064(3) Uani 1 1 d . . . 
H24A H 0.2604 0.1165 0.0587 0.096 Uiso 1 1 calc R . . 
H24B H 0.2921 0.1402 -0.0332 0.096 Uiso 1 1 calc R . . 
H24C H 0.3139 0.1808 0.0584 0.096 Uiso 1 1 calc R . . 
C25 C 0.1153(6) 0.0714(4) 0.7093(6) 0.0375(19) Uani 1 1 d . . . 
C26 C 0.1067(6) 0.0371(4) 0.6266(6) 0.042(2) Uani 1 1 d . . . 
H26 H 0.0870 0.0581 0.5701 0.051 Uiso 1 1 calc R . . 
C27 C 0.1261(7) -0.0267(4) 0.6238(7) 0.053(2) Uani 1 1 d . . . 
H27 H 0.1199 -0.0479 0.5669 0.064 Uiso 1 1 calc R . . 
C28 C 0.1550(7) -0.0579(5) 0.7079(9) 0.066(3) Uani 1 1 d . . . 
H28 H 0.1672 -0.1008 0.7074 0.079 Uiso 1 1 calc R . . 
C29 C 0.1660(8) -0.0271(5) 0.7913(8) 0.068(3) Uani 1 1 d . . . 
H29 H 0.1881 -0.0483 0.8471 0.082 Uiso 1 1 calc R . . 
C30 C 0.1442(7) 0.0358(5) 0.7921(7) 0.059(3) Uani 1 1 d . . . 
H30 H 0.1485 0.0558 0.8496 0.071 Uiso 1 1 calc R . . 
C31 C 0.0618(6) 0.1644(4) 0.8132(6) 0.042(2) Uani 1 1 d . . . 
C32 C 0.1028(6) 0.2116(5) 0.8739(6) 0.048(2) Uani 1 1 d . . . 
H32 H 0.1532 0.2343 0.8576 0.058 Uiso 1 1 calc R . . 
C33 C 0.0740(7) 0.2269(5) 0.9563(6) 0.058(3) Uani 1 1 d . . . 
H33 H 0.1041 0.2594 0.9935 0.070 Uiso 1 1 calc R . . 
C34 C 0.0013(8) 0.1944(7) 0.9834(7) 0.074(4) Uani 1 1 d . . . 
H34 H -0.0186 0.2040 1.0393 0.089 Uiso 1 1 calc R . . 
C35 C -0.0422(8) 0.1468(5) 0.9262(7) 0.063(3) Uani 1 1 d . . . 
H35 H -0.0919 0.1242 0.9439 0.075 Uiso 1 1 calc R . . 
C36 C -0.0130(7) 0.1325(4) 0.8431(7) 0.055(2) Uani 1 1 d . . . 
H36 H -0.0442 0.1005 0.8058 0.066 Uiso 1 1 calc R . . 
C37 C 0.0104(6) 0.1674(4) 0.6223(6) 0.043(2) Uani 1 1 d . . . 
C38 C -0.0860(6) 0.1740(4) 0.6271(7) 0.051(2) Uani 1 1 d . . . 
H38 H -0.1044 0.1693 0.6850 0.061 Uiso 1 1 calc R . . 
C39 C -0.1558(7) 0.1872(5) 0.5493(8) 0.061(3) Uani 1 1 d . . . 
H39 H -0.2196 0.1906 0.5553 0.073 Uiso 1 1 calc R . . 
C40 C -0.1303(8) 0.1954(4) 0.4623(8) 0.062(3) Uani 1 1 d . . . 
H40 H -0.1762 0.2058 0.4102 0.074 Uiso 1 1 calc R . . 
C41 C -0.0372(8) 0.1879(5) 0.4545(7) 0.063(3) Uani 1 1 d . . . 
H41 H -0.0191 0.1929 0.3966 0.076 Uiso 1 1 calc R . . 
C42 C 0.0306(7) 0.1728(5) 0.5324(7) 0.055(2) Uani 1 1 d . . . 
H42 H 0.0932 0.1659 0.5244 0.066 Uiso 1 1 calc R . . 
C43 C 0.1940(6) 0.1854(4) 0.7074(5) 0.040(2) Uani 1 1 d . . . 
C44 C 0.2841(6) 0.1641(5) 0.7468(6) 0.051(2) Uani 1 1 d . . . 
H44 H 0.2895 0.1250 0.7760 0.061 Uiso 1 1 calc R . . 
C45 C 0.3671(7) 0.1980(6) 0.7449(8) 0.069(3) Uani 1 1 d . . . 
H45 H 0.4264 0.1812 0.7715 0.083 Uiso 1 1 calc R . . 
C46 C 0.3620(9) 0.2556(6) 0.7046(7) 0.068(3) Uani 1 1 d . . . 
H46 H 0.4174 0.2787 0.7036 0.081 Uiso 1 1 calc R . . 
C47 C 0.2747(8) 0.2793(6) 0.6657(7) 0.070(3) Uani 1 1 d . . . 
H47 H 0.2704 0.3183 0.6364 0.084 Uiso 1 1 calc R . . 
C48 C 0.1937(7) 0.2461(5) 0.6693(7) 0.055(2) Uani 1 1 d . . . 
H48 H 0.1349 0.2645 0.6453 0.066 Uiso 1 1 calc R . . 
B1 B 0.0950(7) 0.1465(5) 0.7136(7) 0.041(2) Uani 1 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ni1 0.0392(6) 0.0323(6) 0.0328(6) 0.0003(5) 0.0077(4) -0.0036(5) 
P1 0.0426(12) 0.0340(12) 0.0298(11) -0.0009(9) 0.0071(9) 0.0032(9) 
P2 0.0417(12) 0.0330(12) 0.0329(11) -0.0040(9) 0.0088(9) -0.0024(9) 
C1 0.066(6) 0.035(5) 0.050(5) -0.007(4) -0.009(5) -0.023(5) 
C2 0.044(5) 0.038(5) 0.039(5) -0.003(4) -0.001(4) -0.013(4) 
C3 0.043(5) 0.050(6) 0.060(6) 0.000(5) -0.007(4) -0.017(4) 
C4 0.039(5) 0.046(5) 0.067(6) 0.006(4) 0.018(4) -0.021(4) 
C5 0.062(6) 0.062(7) 0.057(6) 0.001(5) 0.003(5) -0.013(5) 
C6 0.095(9) 0.038(6) 0.102(9) 0.016(6) 0.019(7) -0.006(6) 
C7 0.091(8) 0.062(7) 0.058(6) -0.019(5) 0.018(6) -0.021(6) 
C8 0.067(7) 0.065(7) 0.085(8) -0.017(6) -0.010(6) -0.006(6) 
C9 0.072(7) 0.090(9) 0.096(9) -0.026(7) 0.046(7) -0.020(7) 
C10 0.114(9) 0.054(7) 0.060(7) 0.014(5) 0.014(6) -0.022(6) 
C11 0.056(6) 0.038(5) 0.053(5) -0.003(4) 0.022(4) 0.011(4) 
C12 0.101(9) 0.051(6) 0.072(7) -0.015(5) 0.030(6) 0.029(6) 
C13 0.075(8) 0.091(9) 0.080(8) -0.024(7) -0.010(6) 0.036(7) 
C14 0.068(6) 0.053(6) 0.032(5) 0.000(4) 0.001(4) 0.004(5) 
C15 0.064(7) 0.143(13) 0.042(6) 0.004(7) -0.003(5) 0.015(7) 
C16 0.104(9) 0.092(9) 0.044(6) -0.001(6) 0.023(6) 0.009(7) 
C17 0.064(6) 0.037(5) 0.049(5) -0.009(4) 0.015(5) -0.008(4) 
C18 0.056(6) 0.049(6) 0.050(5) -0.017(4) 0.010(4) -0.021(5) 
C19 0.044(5) 0.058(6) 0.046(5) 0.003(4) 0.020(4) 0.003(4) 
C20 0.069(7) 0.073(8) 0.068(7) -0.003(6) 0.012(6) 0.015(6) 
C21 0.080(7) 0.090(8) 0.041(6) 0.010(6) -0.001(5) 0.029(7) 
C22 0.059(6) 0.052(6) 0.023(4) -0.002(4) 0.008(4) -0.011(4) 
C23 0.087(8) 0.066(7) 0.041(5) 0.009(5) 0.025(5) -0.016(6) 
C24 0.089(8) 0.046(6) 0.049(6) 0.005(5) -0.008(5) 0.007(5) 
C25 0.038(4) 0.024(4) 0.050(5) 0.002(3) 0.005(4) 0.001(3) 
C26 0.055(5) 0.036(5) 0.038(5) -0.005(4) 0.013(4) 0.003(4) 
C27 0.059(6) 0.038(5) 0.065(6) -0.016(5) 0.019(5) -0.003(4) 
C28 0.057(6) 0.035(5) 0.106(9) 0.026(6) 0.014(6) 0.005(5) 
C29 0.097(8) 0.048(6) 0.051(6) -0.020(5) -0.008(6) 0.022(6) 
C30 0.069(6) 0.051(6) 0.051(6) -0.014(5) -0.001(5) 0.018(5) 
C31 0.042(5) 0.032(4) 0.046(5) 0.005(4) -0.007(4) 0.008(4) 
C32 0.041(5) 0.064(6) 0.036(5) 0.000(4) -0.003(4) 0.005(4) 
C33 0.055(6) 0.073(7) 0.041(5) -0.004(5) -0.006(5) 0.019(5) 
C34 0.072(7) 0.105(10) 0.044(6) 0.002(6) 0.005(5) 0.037(7) 
C35 0.063(6) 0.070(7) 0.060(7) 0.022(6) 0.024(5) 0.004(6) 
C36 0.068(6) 0.041(6) 0.058(6) 0.005(4) 0.016(5) 0.003(5) 
C37 0.034(4) 0.038(5) 0.055(6) -0.012(4) 0.001(4) 0.004(4) 
C38 0.049(5) 0.038(5) 0.061(6) -0.006(4) -0.001(5) -0.001(4) 
C39 0.039(5) 0.056(6) 0.083(8) -0.023(6) -0.004(5) 0.004(4) 
C40 0.064(7) 0.038(5) 0.073(7) -0.016(5) -0.016(6) 0.016(5) 
C41 0.075(7) 0.062(7) 0.046(6) -0.006(5) -0.005(5) 0.015(5) 
C42 0.053(6) 0.058(6) 0.052(6) -0.015(5) 0.006(5) 0.002(5) 
C43 0.052(5) 0.040(5) 0.028(4) -0.013(4) 0.004(4) 0.000(4) 
C44 0.047(5) 0.063(6) 0.044(5) -0.018(5) 0.010(4) 0.005(5) 
C45 0.046(6) 0.090(9) 0.070(7) -0.031(7) 0.008(5) 0.000(6) 
C46 0.073(8) 0.079(9) 0.054(6) -0.007(6) 0.016(6) -0.035(6) 
C47 0.079(8) 0.076(8) 0.056(6) 0.003(6) 0.012(6) -0.024(7) 
C48 0.048(5) 0.058(6) 0.061(6) 0.003(5) 0.013(5) -0.008(5) 
B1 0.055(6) 0.033(5) 0.038(5) -0.010(4) 0.015(5) 0.003(4) 
 
_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 C4 2.141(8) . ? 
Ni1 C2 2.120(8) . ? 
Ni1 C5 2.159(11) . ? 
Ni1 C3 2.160(8) . ? 
Ni1 P1 2.180(2) . ? 
Ni1 C1 2.177(9) . ? 
Ni1 P2 2.186(2) . ? 
P1 C17 1.837(9) . ? 
P1 C11 1.841(9) . ? 
P1 C14 1.849(9) . ? 
P2 C18 1.826(9) . ? 
P2 C22 1.841(8) . ? 
P2 C19 1.861(9) . ? 
C1 C5 1.356(14) . ? 
C1 C2 1.449(12) . ? 
C1 C6 1.498(14) . ? 
C2 C3 1.407(13) . ? 
C2 C7 1.516(12) . ? 
C3 C4 1.455(13) . ? 
C3 C8 1.473(14) . ? 
C4 C5 1.459(14) . ? 
C4 C9 1.476(13) . ? 
C5 C10 1.543(14) . ? 
C11 C12 1.497(13) . ? 
C11 C13 1.552(14) . ? 
C14 C16 1.501(14) . ? 
C14 C15 1.525(14) . ? 
C17 C18 1.484(13) . ? 
C19 C20 1.485(13) . ? 
C19 C21 1.555(13) . ? 
C22 C24 1.538(13) . ? 
C22 C23 1.545(12) . ? 
C25 C26 1.391(12) . ? 
C25 C30 1.415(13) . ? 
C25 B1 1.630(12) . ? 
C26 C27 1.389(12) . ? 
C27 C28 1.384(14) . ? 
C28 C29 1.360(15) . ? 
C29 C30 1.375(14) . ? 
C31 C32 1.392(12) . ? 
C31 C36 1.397(13) . ? 
C31 B1 1.647(13) . ? 
C32 C33 1.373(13) . ? 
C33 C34 1.361(16) . ? 
C34 C35 1.380(16) . ? 
C35 C36 1.381(14) . ? 
C37 C38 1.392(12) . ? 
C37 C42 1.392(13) . ? 
C37 B1 1.675(13) . ? 
C38 C39 1.386(13) . ? 
C39 C40 1.387(15) . ? 
C40 C41 1.357(14) . ? 
C41 C42 1.379(13) . ? 
C43 C44 1.378(12) . ? 
C43 C48 1.405(13) . ? 
C43 B1 1.649(13) . ? 
C44 C45 1.388(14) . ? 
C45 C46 1.356(16) . ? 
C46 C47 1.360(16) . ? 
C47 C48 1.361(14) . ? 
 
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 
C4 Ni1 C2 64.6(4) . . ? 
C4 Ni1 C5 39.7(4) . . ? 
C2 Ni1 C5 64.0(4) . . ? 
C4 Ni1 C3 39.6(4) . . ? 
C2 Ni1 C3 38.4(4) . . ? 
C5 Ni1 C3 65.9(4) . . ? 
C4 Ni1 P1 100.8(3) . . ? 
C2 Ni1 P1 159.8(3) . . ? 
C5 Ni1 P1 114.5(3) . . ? 
C3 Ni1 P1 121.6(3) . . ? 
C4 Ni1 C1 64.2(4) . . ? 
C2 Ni1 C1 39.4(3) . . ? 
C5 Ni1 C1 36.5(4) . . ? 
C3 Ni1 C1 65.4(4) . . ? 
P1 Ni1 C1 148.6(3) . . ? 
C4 Ni1 P2 167.6(3) . . ? 
C2 Ni1 P2 103.6(2) . . ? 
C5 Ni1 P2 140.4(3) . . ? 
C3 Ni1 P2 128.6(3) . . ? 
P1 Ni1 P2 89.58(9) . . ? 
C1 Ni1 P2 109.7(3) . . ? 
C17 P1 C11 101.5(4) . . ? 
C17 P1 C14 103.4(4) . . ? 
C11 P1 C14 102.8(4) . . ? 
C17 P1 Ni1 107.6(3) . . ? 
C11 P1 Ni1 120.3(3) . . ? 
C14 P1 Ni1 118.8(3) . . ? 
C18 P2 C22 105.9(4) . . ? 
C18 P2 C19 101.3(5) . . ? 
C22 P2 C19 103.6(4) . . ? 
C18 P2 Ni1 107.2(3) . . ? 
C22 P2 Ni1 113.8(3) . . ? 
C19 P2 Ni1 123.3(3) . . ? 
C5 C1 C2 107.7(9) . . ? 
C5 C1 C6 124.7(10) . . ? 
C2 C1 C6 126.7(10) . . ? 
C5 C1 Ni1 71.1(6) . . ? 
C2 C1 Ni1 68.2(5) . . ? 
C6 C1 Ni1 134.8(7) . . ? 
C3 C2 C1 110.2(8) . . ? 
C3 C2 C7 124.8(8) . . ? 
C1 C2 C7 123.9(9) . . ? 
C3 C2 Ni1 72.4(5) . . ? 
C1 C2 Ni1 72.4(5) . . ? 
C7 C2 Ni1 131.3(6) . . ? 
C2 C3 C4 105.3(8) . . ? 
C2 C3 C8 127.2(9) . . ? 
C4 C3 C8 126.6(10) . . ? 
C2 C3 Ni1 69.2(5) . . ? 
C4 C3 Ni1 69.5(5) . . ? 
C8 C3 Ni1 133.5(7) . . ? 
C5 C4 C3 107.5(8) . . ? 
C5 C4 C9 125.6(10) . . ? 
C3 C4 C9 125.8(9) . . ? 
C5 C4 Ni1 70.9(5) . . ? 
C3 C4 Ni1 71.0(5) . . ? 
C9 C4 Ni1 132.6(7) . . ? 
C1 C5 C4 109.1(9) . . ? 
C1 C5 C10 125.2(10) . . ? 
C4 C5 C10 124.9(10) . . ? 
C1 C5 Ni1 72.5(6) . . ? 
C4 C5 Ni1 69.5(5) . . ? 
C10 C5 Ni1 132.4(7) . . ? 
C12 C11 C13 109.1(8) . . ? 
C12 C11 P1 116.4(7) . . ? 
C13 C11 P1 111.6(6) . . ? 
C16 C14 C15 111.8(9) . . ? 
C16 C14 P1 113.3(7) . . ? 
C15 C14 P1 111.6(7) . . ? 
C18 C17 P1 111.2(7) . . ? 
C17 C18 P2 114.5(6) . . ? 
C20 C19 C21 110.2(9) . . ? 
C20 C19 P2 115.6(7) . . ? 
C21 C19 P2 111.5(6) . . ? 
C24 C22 C23 109.6(8) . . ? 
C24 C22 P2 111.8(6) . . ? 
C23 C22 P2 114.3(6) . . ? 
C26 C25 C30 114.6(8) . . ? 
C26 C25 B1 124.0(8) . . ? 
C30 C25 B1 121.3(8) . . ? 
C27 C26 C25 123.5(9) . . ? 
C26 C27 C28 118.2(9) . . ? 
C27 C28 C29 121.2(10) . . ? 
C28 C29 C30 119.3(10) . . ? 
C29 C30 C25 123.0(9) . . ? 
C32 C31 C36 114.1(9) . . ? 
C32 C31 B1 124.6(8) . . ? 
C36 C31 B1 121.3(8) . . ? 
C33 C32 C31 124.5(10) . . ? 
C34 C33 C32 119.6(10) . . ? 
C33 C34 C35 118.6(10) . . ? 
C36 C35 C34 121.0(10) . . ? 
C35 C36 C31 122.2(10) . . ? 
C38 C37 C42 114.6(8) . . ? 
C38 C37 B1 123.7(8) . . ? 
C42 C37 B1 121.4(8) . . ? 
C37 C38 C39 122.7(10) . . ? 
C40 C39 C38 120.0(9) . . ? 
C41 C40 C39 119.0(9) . . ? 
C40 C41 C42 120.1(10) . . ? 
C41 C42 C37 123.5(9) . . ? 
C44 C43 C48 113.7(9) . . ? 
C44 C43 B1 123.2(8) . . ? 
C48 C43 B1 122.9(8) . . ? 
C45 C44 C43 123.2(10) . . ? 
C44 C45 C46 120.2(11) . . ? 
C47 C46 C45 119.1(10) . . ? 
C48 C47 C46 120.3(11) . . ? 
C47 C48 C43 123.5(10) . . ? 
C43 B1 C37 108.5(7) . . ? 
C43 B1 C25 109.5(7) . . ? 
C37 B1 C25 109.7(7) . . ? 
C43 B1 C31 108.6(7) . . ? 
C37 B1 C31 110.6(7) . . ? 
C25 B1 C31 110.0(7) . . ? 
 
_diffrn_measured_fraction_theta_max    0.820 
_diffrn_reflns_theta_full              25.05 
_diffrn_measured_fraction_theta_full   0.820 
_refine_diff_density_max    0.824 
_refine_diff_density_min   -0.790 
_refine_diff_density_rms    0.142