#=============================================================================80
# Data Global for compounds 7, 12, 13, and 19
#=============================================================================80
 
data_global

# Person for contact

_publ_contact_author_name             'Dr. Juan Cámpora'
_publ_contact_author_address
;
 Prof. Dr. Ernesto Carmona
 Instituto de Investigaciones Químicas, Consejo Superior de Investigaciones
 Científicas - Universidad de Sevilla,  Avda. Américo Vespucio 49, 41092,
 Sevilla, Spain
;
_publ_contact_author_phone        '+34 954 489555'
_publ_contact_author_fax          '+34 954 460565'
_publ_contact_author_email     campora@iiq.csic.es

#-----------------------------------------------------------------------------80
# Publication details
loop_
 _publ_author_name

  'Juan Cámpora'
  'Inmaculada Matas'
  'Pilar Palma'
  'Eleuterio Álvarez'
  'Claudia Graiff'
  'Antonio Tiripicchio'
  

 _publ_author_address
;
 Instituto de Investigaciones Quimicas - Departamento de Quimica Inorganica, 
 Consejo Superior de Investigaciones Cientificas - Universidad de Sevilla, 
 Avda. Americo Vespucio s/n, 41092, Sevilla, Spain.
 Dipartamento di Chimica Generale ed Inorganica, Chimica Analitica, Chimica
 Fisica, Università di Parma, Parco Area delle Scienze 17A, I-43100 Parma,
 Italy
;
 _publ_requested_journal  'Inorg. Chem.'
 _journal_name_full
; 
  Inorganic Chemistry
;
 _publ_section_title
;
Solid State Structures and Solution Studies of Novel Cyclopentadienyl 
Mercury Compounds
;
 _journal_volume                '?'
 _journal_page_first            '?'
 _journal_page_last             '?'
 _journal_year                  '2007'


#=========================================================================
# Eight crystal structures follow, separated/terminaed by #===END.
# The CIF has been tested by program checkCIF
#=========================================================================


#-----------------------------------------------------------------------------80
# X-Ray Data of compound 7 (local labelling as ea02606a)
#-----------------------------------------------------------------------------80
  
data_7  
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C16 H38 Ni O P2' 
_chemical_formula_sum             'C16 H38 Ni O P2' 
_chemical_formula_weight          367.11 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ni'  'Ni'   0.3393   1.1124 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_Hall   '-P 1' 

  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    7.9694(6) 
_cell_length_b                    14.1687(11) 
_cell_length_c                    17.4841(14) 
_cell_angle_alpha                 92.906(2) 
_cell_angle_beta                  95.309(2) 
_cell_angle_gamma                 90.651(2) 
_cell_volume                      1963.0(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     8628 
_cell_measurement_theta_min       2.72 
_cell_measurement_theta_max       30.28 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ?  
_exptl_crystal_density_diffrn     1.242 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              800 
_exptl_absorpt_coefficient_mu     1.147 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7947 
_exptl_absorpt_correction_T_max   0.8467 
_exptl_absorpt_process_details    
; 
 SADABS v. 2.03: Area-Detector Absorption Correction.
 (1997-2001) Bruker-AXS within SAINT+ package, v. 6.04
; 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
; 
_diffrn_measurement_method        'phi and omega scans with narrow frames' 
_diffrn_detector_area_resol_mean   8.26
_diffrn_standards_decay_%           0 
_diffrn_reflns_number             30564 
_diffrn_reflns_av_R_equivalents   0.0454 
_diffrn_reflns_av_sigmaI/netI     0.0559 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.81 
_diffrn_reflns_theta_max          30.52 
_reflns_number_total              11798 
_reflns_number_gt                 8478 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX-W2K-NT v. 1.0 (Bruker AXS, 2004)'
_computing_cell_refinement        'SAINT+ v. 7.06 a (Bruker AXS, 2003)'
_computing_data_reduction         'SAINT+ v. 7.06 a (Bruker AXS, 2001)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material   'XCIF, SHELXTL v. 6.12 (Bruker, 2001)'  
  
_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)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11798 
_refine_ls_number_parameters      361 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0764 
_refine_ls_R_factor_gt            0.0499 
_refine_ls_wR_factor_ref          0.1510 
_refine_ls_wR_factor_gt           0.1308 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.041 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ni1 Ni 0.47628(4) 0.48934(2) 0.761175(17) 0.01876(9) Uani 1 1 d . . . 
P1 P 0.38863(8) 0.38544(4) 0.83224(3) 0.02060(13) Uani 1 1 d . . . 
P2 P 0.35133(9) 0.41012(4) 0.66048(4) 0.02294(14) Uani 1 1 d . . . 
O1 O 0.5521(3) 0.57327(15) 0.69162(12) 0.0362(5) Uani 1 1 d . . . 
C1 C 0.5863(4) 0.55877(19) 0.85193(14) 0.0293(6) Uani 1 1 d . . . 
H1A H 0.7089 0.5547 0.8514 0.044 Uiso 1 1 d R . . 
H1B H 0.5518 0.5313 0.8985 0.044 Uiso 1 1 d R . . 
H1C H 0.5534 0.6252 0.8514 0.044 Uiso 1 1 d R . . 
C2 C 0.6790(5) 0.6368(3) 0.7069(2) 0.0488(9) Uani 1 1 d . . . 
H2A H 0.6511 0.6824 0.7476 0.073 Uiso 1 1 d R . . 
H2B H 0.6956 0.6701 0.6603 0.073 Uiso 1 1 d R . . 
H2C H 0.7827 0.6043 0.7238 0.073 Uiso 1 1 d R . . 
C3 C 0.2417(4) 0.30140(19) 0.77464(15) 0.0295(6) Uani 1 1 d . . . 
H3A H 0.2524 0.2381 0.7960 0.035 Uiso 1 1 d R . . 
H3B H 0.1245 0.3223 0.7783 0.035 Uiso 1 1 d R . . 
C4 C 0.2782(4) 0.29458(18) 0.68973(15) 0.0300(6) Uani 1 1 d . . . 
H4A H 0.1745 0.2743 0.6572 0.036 Uiso 1 1 d R . . 
H4B H 0.3656 0.2467 0.6823 0.036 Uiso 1 1 d R . . 
C5 C 0.2673(3) 0.42622(18) 0.91247(14) 0.0259(5) Uani 1 1 d . . . 
H5 H 0.3495 0.4584 0.9523 0.031 Uiso 1 1 d R . . 
C6 C 0.1396(4) 0.5006(2) 0.88628(18) 0.0374(7) Uani 1 1 d . . . 
H6A H 0.0514 0.4708 0.8499 0.056 Uiso 1 1 d R . . 
H6B H 0.1970 0.5504 0.8612 0.056 Uiso 1 1 d R . . 
H6C H 0.0887 0.5282 0.9310 0.056 Uiso 1 1 d R . . 
C7 C 0.1824(4) 0.3471(2) 0.95162(17) 0.0356(6) Uani 1 1 d . . . 
H7A H 0.1261 0.3740 0.9951 0.053 Uiso 1 1 d R . . 
H7B H 0.2676 0.3023 0.9703 0.053 Uiso 1 1 d R . . 
H7C H 0.0990 0.3142 0.9146 0.053 Uiso 1 1 d R . . 
C8 C 0.5456(4) 0.30594(18) 0.87873(14) 0.0268(5) Uani 1 1 d . . . 
H8 H 0.4820 0.2534 0.8997 0.032 Uiso 1 1 d R . . 
C9 C 0.6586(4) 0.3530(2) 0.94543(16) 0.0326(6) Uani 1 1 d . . . 
H9A H 0.7405 0.3073 0.9658 0.049 Uiso 1 1 d R . . 
H9B H 0.5894 0.3748 0.9861 0.049 Uiso 1 1 d R . . 
H9C H 0.7186 0.4070 0.9272 0.049 Uiso 1 1 d R . . 
C10 C 0.6549(4) 0.2616(2) 0.81898(17) 0.0415(8) Uani 1 1 d . . . 
H10A H 0.7196 0.3114 0.7974 0.062 Uiso 1 1 d R . . 
H10B H 0.5823 0.2283 0.7777 0.062 Uiso 1 1 d R . . 
H10C H 0.7325 0.2167 0.8437 0.062 Uiso 1 1 d R . . 
C11 C 0.4877(4) 0.38399(19) 0.58290(14) 0.0307(6) Uani 1 1 d . . . 
H11 H 0.5214 0.4461 0.5638 0.037 Uiso 1 1 d R . . 
C12 C 0.6499(4) 0.3377(2) 0.61541(18) 0.0417(7) Uani 1 1 d . . . 
H12A H 0.6234 0.2745 0.6317 0.063 Uiso 1 1 d R . . 
H12B H 0.7012 0.3765 0.6596 0.063 Uiso 1 1 d R . . 
H12C H 0.7288 0.3326 0.5757 0.063 Uiso 1 1 d R . . 
C13 C 0.4020(5) 0.3262(2) 0.51361(17) 0.0469(9) Uani 1 1 d . . . 
H13A H 0.4759 0.3241 0.4718 0.070 Uiso 1 1 d R . . 
H13B H 0.2955 0.3557 0.4963 0.070 Uiso 1 1 d R . . 
H13C H 0.3795 0.2617 0.5283 0.070 Uiso 1 1 d R . . 
C14 C 0.1620(4) 0.4615(2) 0.61077(17) 0.0343(6) Uani 1 1 d . . . 
H14 H 0.1078 0.4121 0.5733 0.041 Uiso 1 1 d R . . 
C15 C 0.2069(4) 0.5460(2) 0.56602(19) 0.0410(7) Uani 1 1 d . . . 
H15A H 0.1035 0.5767 0.5462 0.062 Uiso 1 1 d R . . 
H15B H 0.2699 0.5246 0.5230 0.062 Uiso 1 1 d R . . 
H15C H 0.2765 0.5910 0.6000 0.062 Uiso 1 1 d R . . 
C16 C 0.0370(5) 0.4878(3) 0.6686(2) 0.0543(10) Uani 1 1 d . . . 
H16A H 0.0863 0.5377 0.7050 0.082 Uiso 1 1 d R . . 
H16B H 0.0108 0.4321 0.6966 0.082 Uiso 1 1 d R . . 
H16C H -0.0665 0.5107 0.6414 0.082 Uiso 1 1 d R . . 
Ni2 Ni 0.15101(4) 0.98825(2) 0.761849(17) 0.01879(9) Uani 1 1 d . . . 
P3 P 0.27623(9) 0.88639(5) 0.83022(4) 0.02291(14) Uani 1 1 d . . . 
P4 P 0.22213(9) 0.91020(4) 0.65879(4) 0.02191(14) Uani 1 1 d . . . 
O2 O 0.0387(3) 1.07012(14) 0.69395(11) 0.0330(4) Uani 1 1 d . . . 
C17 C 0.0873(4) 1.05646(19) 0.85492(15) 0.0312(6) Uani 1 1 d . . . 
H17A H 0.1129 1.1240 0.8523 0.047 Uiso 1 1 d R . . 
H17B H 0.1509 1.0321 0.9002 0.047 Uiso 1 1 d R . . 
H17C H -0.0337 1.0474 0.8588 0.047 Uiso 1 1 d R . . 
C18 C -0.0822(4) 1.1322(2) 0.71112(19) 0.0388(7) Uani 1 1 d . . . 
H18A H -0.1716 1.0991 0.7345 0.058 Uiso 1 1 d R . . 
H18B H -0.1298 1.1601 0.6639 0.058 Uiso 1 1 d R . . 
H18C H -0.0327 1.1822 0.7473 0.058 Uiso 1 1 d R . . 
C19 C 0.3901(4) 0.80327(19) 0.76948(15) 0.0311(6) Uani 1 1 d . . . 
H19A H 0.5089 0.8249 0.7703 0.037 Uiso 1 1 d R . . 
H19B H 0.3896 0.7400 0.7910 0.037 Uiso 1 1 d R . . 
C20 C 0.3099(4) 0.79581(18) 0.68577(15) 0.0303(6) Uani 1 1 d . . . 
H20A H 0.2193 0.7469 0.6804 0.036 Uiso 1 1 d R . . 
H20B H 0.3961 0.7767 0.6510 0.036 Uiso 1 1 d R . . 
C21 C 0.4423(3) 0.93008(19) 0.90542(14) 0.0267(5) Uani 1 1 d . . . 
H21 H 0.3839 0.9635 0.9469 0.032 Uiso 1 1 d R . . 
C22 C 0.5464(4) 0.8523(2) 0.94295(17) 0.0360(6) Uani 1 1 d . . . 
H22A H 0.6098 0.8195 0.9044 0.054 Uiso 1 1 d R . . 
H22B H 0.4713 0.8071 0.9640 0.054 Uiso 1 1 d R . . 
H22C H 0.6252 0.8802 0.9845 0.054 Uiso 1 1 d R . . 
C23 C 0.5550(4) 1.0038(2) 0.87284(17) 0.0367(7) Uani 1 1 d . . . 
H23A H 0.6366 1.0302 0.9139 0.055 Uiso 1 1 d R . . 
H23B H 0.4852 1.0545 0.8518 0.055 Uiso 1 1 d R . . 
H23C H 0.6152 0.9736 0.8320 0.055 Uiso 1 1 d R . . 
C24 C 0.1466(4) 0.80541(19) 0.88215(16) 0.0309(6) Uani 1 1 d . . . 
H24 H 0.2220 0.7545 0.9021 0.037 Uiso 1 1 d R . . 
C25 C 0.0691(4) 0.8529(2) 0.95131(17) 0.0385(7) Uani 1 1 d . . . 
H25A H -0.0102 0.9012 0.9334 0.058 Uiso 1 1 d R . . 
H25B H 0.1589 0.8826 0.9870 0.058 Uiso 1 1 d R . . 
H25C H 0.0094 0.8053 0.9777 0.058 Uiso 1 1 d R . . 
C26 C 0.0073(5) 0.7579(2) 0.82618(19) 0.0473(9) Uani 1 1 d . . . 
H26A H -0.0600 0.7152 0.8540 0.071 Uiso 1 1 d R . . 
H26B H 0.0585 0.7218 0.7853 0.071 Uiso 1 1 d R . . 
H26C H -0.0655 0.8064 0.8034 0.071 Uiso 1 1 d R . . 
C27 C 0.0457(4) 0.88213(19) 0.58539(14) 0.0293(6) Uani 1 1 d . . . 
H27 H 0.0025 0.9438 0.5669 0.035 Uiso 1 1 d R . . 
C28 C -0.0992(4) 0.8346(2) 0.62217(18) 0.0401(7) Uani 1 1 d . . . 
H28A H -0.1988 0.8288 0.5848 0.060 Uiso 1 1 d R . . 
H28B H -0.1261 0.8732 0.6674 0.060 Uiso 1 1 d R . . 
H28C H -0.0650 0.7717 0.6377 0.060 Uiso 1 1 d R . . 
C29 C 0.0924(5) 0.8240(2) 0.51462(16) 0.0421(8) Uani 1 1 d . . . 
H29A H 0.1327 0.7620 0.5300 0.063 Uiso 1 1 d R . . 
H29B H 0.1816 0.8572 0.4911 0.063 Uiso 1 1 d R . . 
H29C H -0.0069 0.8155 0.4773 0.063 Uiso 1 1 d R . . 
C30 C 0.3819(4) 0.9635(2) 0.60414(15) 0.0310(6) Uani 1 1 d . . . 
H30 H 0.4154 0.9151 0.5651 0.037 Uiso 1 1 d R . . 
C31 C 0.5380(4) 0.9931(3) 0.65724(19) 0.0466(8) Uani 1 1 d . . . 
H31A H 0.6243 1.0180 0.6269 0.070 Uiso 1 1 d R . . 
H31B H 0.5819 0.9382 0.6841 0.070 Uiso 1 1 d R . . 
H31C H 0.5082 1.0421 0.6950 0.070 Uiso 1 1 d R . . 
C32 C 0.3118(4) 1.0486(2) 0.56186(17) 0.0362(7) Uani 1 1 d . . . 
H32A H 0.2602 1.0919 0.5980 0.054 Uiso 1 1 d R . . 
H32B H 0.2268 1.0268 0.5204 0.054 Uiso 1 1 d R . . 
H32C H 0.4036 1.0815 0.5400 0.054 Uiso 1 1 d R . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ni1 O1 1.878(2) . ? 
Ni1 C1 1.954(2) . ? 
Ni1 P1 2.1264(7) . ? 
Ni1 P2 2.1911(7) . ? 
P1 C5 1.849(2) . ? 
P1 C3 1.852(3) . ? 
P1 C8 1.852(3) . ? 
P2 C11 1.841(3) . ? 
P2 C4 1.844(3) . ? 
P2 C14 1.846(3) . ? 
O1 C2 1.345(4) . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
C3 C4 1.537(4) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C7 1.526(4) . ? 
C5 C6 1.531(4) . ? 
C5 H5 1.0000 . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C8 C9 1.526(4) . ? 
C8 C10 1.536(4) . ? 
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 1.531(4) . ? 
C11 C13 1.529(4) . ? 
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 C16 1.520(5) . ? 
C14 C15 1.519(4) . ? 
C14 H14 1.0000 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
Ni2 O2 1.877(2) . ? 
Ni2 C17 1.961(3) . ? 
Ni2 P3 2.1201(7) . ? 
Ni2 P4 2.1891(7) . ? 
P3 C19 1.848(3) . ? 
P3 C21 1.855(3) . ? 
P3 C24 1.860(3) . ? 
P4 C20 1.839(3) . ? 
P4 C30 1.839(3) . ? 
P4 C27 1.840(3) . ? 
O2 C18 1.356(3) . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 C20 1.540(4) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.526(4) . ? 
C21 C23 1.535(4) . ? 
C21 H21 1.0000 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 C26 1.536(4) . ? 
C24 C25 1.537(4) . ? 
C24 H24 1.0000 . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 C29 1.529(4) . ? 
C27 C28 1.537(4) . ? 
C27 H27 1.0000 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
C30 C31 1.523(4) . ? 
C30 C32 1.529(4) . ? 
C30 H30 1.0000 . ? 
C31 H31A 0.9800 . ? 
C31 H31B 0.9800 . ? 
C31 H31C 0.9800 . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 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 
O1 Ni1 C1 94.27(10) . . ? 
O1 Ni1 P1 175.18(6) . . ? 
C1 Ni1 P1 90.12(9) . . ? 
O1 Ni1 P2 86.53(6) . . ? 
C1 Ni1 P2 179.19(9) . . ? 
P1 Ni1 P2 89.08(3) . . ? 
C5 P1 C3 103.48(13) . . ? 
C5 P1 C8 103.07(12) . . ? 
C3 P1 C8 102.52(13) . . ? 
C5 P1 Ni1 117.68(9) . . ? 
C3 P1 Ni1 110.19(9) . . ? 
C8 P1 Ni1 117.96(9) . . ? 
C11 P2 C4 105.91(13) . . ? 
C11 P2 C14 103.85(14) . . ? 
C4 P2 C14 104.42(14) . . ? 
C11 P2 Ni1 114.51(9) . . ? 
C4 P2 Ni1 109.18(9) . . ? 
C14 P2 Ni1 117.90(10) . . ? 
C2 O1 Ni1 125.8(2) . . ? 
Ni1 C1 H1A 109.5 . . ? 
Ni1 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
Ni1 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
O1 C2 H2A 109.5 . . ? 
O1 C2 H2B 109.4 . . ? 
H2A C2 H2B 109.5 . . ? 
O1 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
C4 C3 P1 111.52(18) . . ? 
C4 C3 H3A 109.3 . . ? 
P1 C3 H3A 109.3 . . ? 
C4 C3 H3B 109.3 . . ? 
P1 C3 H3B 109.3 . . ? 
H3A C3 H3B 108.0 . . ? 
C3 C4 P2 110.22(17) . . ? 
C3 C4 H4A 109.6 . . ? 
P2 C4 H4A 109.6 . . ? 
C3 C4 H4B 109.6 . . ? 
P2 C4 H4B 109.6 . . ? 
H4A C4 H4B 108.1 . . ? 
C7 C5 C6 111.0(2) . . ? 
C7 C5 P1 114.44(18) . . ? 
C6 C5 P1 110.65(19) . . ? 
C7 C5 H5 106.8 . . ? 
C6 C5 H5 106.8 . . ? 
P1 C5 H5 106.8 . . ? 
C5 C6 H6A 109.5 . . ? 
C5 C6 H6B 109.4 . . ? 
H6A C6 H6B 109.5 . . ? 
C5 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
C5 C7 H7A 109.5 . . ? 
C5 C7 H7B 109.4 . . ? 
H7A C7 H7B 109.5 . . ? 
C5 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
C9 C8 C10 109.6(2) . . ? 
C9 C8 P1 114.28(18) . . ? 
C10 C8 P1 110.38(19) . . ? 
C9 C8 H8 107.4 . . ? 
C10 C8 H8 107.4 . . ? 
P1 C8 H8 107.4 . . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.4 . . ? 
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 111.6(3) . . ? 
C12 C11 P2 109.92(18) . . ? 
C13 C11 P2 114.5(2) . . ? 
C12 C11 H11 106.7 . . ? 
C13 C11 H11 106.8 . . ? 
P2 C11 H11 106.8 . . ? 
C11 C12 H12A 109.5 . . ? 
C11 C12 H12B 109.4 . . ? 
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 109.4 . . ? 
H13A C13 H13B 109.5 . . ? 
C11 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C16 C14 C15 111.4(3) . . ? 
C16 C14 P2 109.8(2) . . ? 
C15 C14 P2 111.6(2) . . ? 
C16 C14 H14 108.0 . . ? 
C15 C14 H14 108.0 . . ? 
P2 C14 H14 108.0 . . ? 
C14 C15 H15A 109.5 . . ? 
C14 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C14 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C14 C16 H16A 109.5 . . ? 
C14 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C14 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
O2 Ni2 C17 94.65(11) . . ? 
O2 Ni2 P3 174.82(6) . . ? 
C17 Ni2 P3 90.12(9) . . ? 
O2 Ni2 P4 86.05(6) . . ? 
C17 Ni2 P4 179.18(9) . . ? 
P3 Ni2 P4 89.16(3) . . ? 
C19 P3 C21 103.18(13) . . ? 
C19 P3 C24 102.40(14) . . ? 
C21 P3 C24 103.35(12) . . ? 
C19 P3 Ni2 110.24(9) . . ? 
C21 P3 Ni2 117.32(9) . . ? 
C24 P3 Ni2 118.35(10) . . ? 
C20 P4 C30 104.70(14) . . ? 
C20 P4 C27 105.76(13) . . ? 
C30 P4 C27 103.51(13) . . ? 
C20 P4 Ni2 109.27(9) . . ? 
C30 P4 Ni2 118.11(9) . . ? 
C27 P4 Ni2 114.41(9) . . ? 
C18 O2 Ni2 126.2(2) . . ? 
Ni2 C17 H17A 109.5 . . ? 
Ni2 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
Ni2 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
O2 C18 H18A 109.5 . . ? 
O2 C18 H18B 109.4 . . ? 
H18A C18 H18B 109.5 . . ? 
O2 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C20 C19 P3 111.82(19) . . ? 
C20 C19 H19A 109.2 . . ? 
P3 C19 H19A 109.2 . . ? 
C20 C19 H19B 109.3 . . ? 
P3 C19 H19B 109.3 . . ? 
H19A C19 H19B 107.9 . . ? 
C19 C20 P4 110.08(17) . . ? 
C19 C20 H20A 109.6 . . ? 
P4 C20 H20A 109.6 . . ? 
C19 C20 H20B 109.7 . . ? 
P4 C20 H20B 109.7 . . ? 
H20A C20 H20B 108.2 . . ? 
C22 C21 C23 111.4(2) . . ? 
C22 C21 P3 114.22(19) . . ? 
C23 C21 P3 109.98(19) . . ? 
C22 C21 H21 106.9 . . ? 
C23 C21 H21 106.9 . . ? 
P3 C21 H21 107.0 . . ? 
C21 C22 H22A 109.4 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C21 C23 H23A 109.5 . . ? 
C21 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C21 C23 H23C 109.4 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C26 C24 C25 109.9(3) . . ? 
C26 C24 P3 110.1(2) . . ? 
C25 C24 P3 114.16(19) . . ? 
C26 C24 H24 107.5 . . ? 
C25 C24 H24 107.4 . . ? 
P3 C24 H24 107.5 . . ? 
C24 C25 H25A 109.5 . . ? 
C24 C25 H25B 109.4 . . ? 
H25A C25 H25B 109.5 . . ? 
C24 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
C24 C26 H26A 109.5 . . ? 
C24 C26 H26B 109.4 . . ? 
H26A C26 H26B 109.5 . . ? 
C24 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C29 C27 C28 111.2(3) . . ? 
C29 C27 P4 114.9(2) . . ? 
C28 C27 P4 109.97(19) . . ? 
C29 C27 H27 106.8 . . ? 
C28 C27 H27 106.7 . . ? 
P4 C27 H27 106.8 . . ? 
C27 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.4 . . ? 
H28A C28 H28B 109.5 . . ? 
C27 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C27 C29 H29A 109.5 . . ? 
C27 C29 H29B 109.4 . . ? 
H29A C29 H29B 109.5 . . ? 
C27 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C31 C30 C32 110.0(3) . . ? 
C31 C30 P4 110.5(2) . . ? 
C32 C30 P4 111.2(2) . . ? 
C31 C30 H30 108.3 . . ? 
C32 C30 H30 108.3 . . ? 
P4 C30 H30 108.3 . . ? 
C30 C31 H31A 109.5 . . ? 
C30 C31 H31B 109.4 . . ? 
H31A C31 H31B 109.5 . . ? 
C30 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C30 C32 H32A 109.5 . . ? 
C30 C32 H32B 109.4 . . ? 
H32A C32 H32B 109.5 . . ? 
C30 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 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 C5 54.31(14) . . . . ? 
P2 Ni1 P1 C5 -125.61(11) . . . . ? 
C1 Ni1 P1 C3 172.56(14) . . . . ? 
P2 Ni1 P1 C3 -7.36(11) . . . . ? 
C1 Ni1 P1 C8 -70.27(13) . . . . ? 
P2 Ni1 P1 C8 109.81(9) . . . . ? 
O1 Ni1 P2 C11 49.84(13) . . . . ? 
P1 Ni1 P2 C11 -128.17(10) . . . . ? 
O1 Ni1 P2 C4 168.37(13) . . . . ? 
P1 Ni1 P2 C4 -9.63(11) . . . . ? 
O1 Ni1 P2 C14 -72.79(14) . . . . ? 
P1 Ni1 P2 C14 109.21(12) . . . . ? 
C1 Ni1 O1 C2 17.0(3) . . . . ? 
P2 Ni1 O1 C2 -163.1(3) . . . . ? 
C5 P1 C3 C4 153.4(2) . . . . ? 
C8 P1 C3 C4 -99.6(2) . . . . ? 
Ni1 P1 C3 C4 26.7(2) . . . . ? 
P1 C3 C4 P2 -34.1(3) . . . . ? 
C11 P2 C4 C3 151.8(2) . . . . ? 
C14 P2 C4 C3 -98.9(2) . . . . ? 
Ni1 P2 C4 C3 28.0(2) . . . . ? 
C3 P1 C5 C7 47.8(2) . . . . ? 
C8 P1 C5 C7 -58.7(2) . . . . ? 
Ni1 P1 C5 C7 169.56(18) . . . . ? 
C3 P1 C5 C6 -78.5(2) . . . . ? 
C8 P1 C5 C6 174.9(2) . . . . ? 
Ni1 P1 C5 C6 43.2(2) . . . . ? 
C5 P1 C8 C9 -58.2(2) . . . . ? 
C3 P1 C8 C9 -165.5(2) . . . . ? 
Ni1 P1 C8 C9 73.3(2) . . . . ? 
C5 P1 C8 C10 177.7(2) . . . . ? 
C3 P1 C8 C10 70.4(2) . . . . ? 
Ni1 P1 C8 C10 -50.8(2) . . . . ? 
C4 P2 C11 C12 -68.7(2) . . . . ? 
C14 P2 C11 C12 -178.4(2) . . . . ? 
Ni1 P2 C11 C12 51.6(2) . . . . ? 
C4 P2 C11 C13 57.9(3) . . . . ? 
C14 P2 C11 C13 -51.8(3) . . . . ? 
Ni1 P2 C11 C13 178.3(2) . . . . ? 
C11 P2 C14 C16 -179.5(2) . . . . ? 
C4 P2 C14 C16 69.7(3) . . . . ? 
Ni1 P2 C14 C16 -51.6(3) . . . . ? 
C11 P2 C14 C15 -55.5(2) . . . . ? 
C4 P2 C14 C15 -166.3(2) . . . . ? 
Ni1 P2 C14 C15 72.4(2) . . . . ? 
C17 Ni2 P3 C19 -173.66(14) . . . . ? 
P4 Ni2 P3 C19 6.73(11) . . . . ? 
C17 Ni2 P3 C21 -56.02(14) . . . . ? 
P4 Ni2 P3 C21 124.37(11) . . . . ? 
C17 Ni2 P3 C24 69.01(13) . . . . ? 
P4 Ni2 P3 C24 -110.60(10) . . . . ? 
O2 Ni2 P4 C20 -168.06(13) . . . . ? 
P3 Ni2 P4 C20 9.98(11) . . . . ? 
O2 Ni2 P4 C30 72.50(13) . . . . ?  
P3 Ni2 P4 C30 -109.46(11) . . . . ? 
O2 Ni2 P4 C27 -49.72(13) . . . . ? 
P3 Ni2 P4 C27 128.31(11) . . . . ? 
C17 Ni2 O2 C18 -17.3(3) . . . . ? 
P4 Ni2 O2 C18 162.3(2) . . . . ? 
C21 P3 C19 C20 -151.9(2) . . . . ? 
C24 P3 C19 C20 101.0(2) . . . . ? 
Ni2 P3 C19 C20 -25.8(2) . . . . ? 
P3 C19 C20 P4 33.4(3) . . . . ? 
C30 P4 C20 C19 99.7(2) . . . . ? 
C27 P4 C20 C19 -151.4(2) . . . . ? 
Ni2 P4 C20 C19 -27.8(2) . . . . ? 
C19 P3 C21 C22 -48.9(2) . . . . ? 
C24 P3 C21 C22 57.5(2) . . . . ? 
Ni2 P3 C21 C22 -170.25(18) . . . . ? 
C19 P3 C21 C23 77.3(2) . . . . ? 
C24 P3 C21 C23 -176.3(2) . . . . ? 
Ni2 P3 C21 C23 -44.1(2) . . . . ? 
C19 P3 C24 C26 -69.7(3) . . . . ? 
C21 P3 C24 C26 -176.6(2) . . . . ? 
Ni2 P3 C24 C26 51.7(3) . . . . ? 
C19 P3 C24 C25 166.1(2) . . . . ? 
C21 P3 C24 C25 59.1(2) . . . . ? 
Ni2 P3 C24 C25 -72.5(2) . . . . ? 
C20 P4 C27 C29 -57.2(3) . . . . ? 
C30 P4 C27 C29 52.6(3) . . . . ? 
Ni2 P4 C27 C29 -177.5(2) . . . . ? 
C20 P4 C27 C28 69.1(2) . . . . ? 
C30 P4 C27 C28 179.0(2) . . . . ? 
Ni2 P4 C27 C28 -51.2(2) . . . . ? 
C20 P4 C30 C31 -70.4(3) . . . . ? 
C27 P4 C30 C31 179.0(2) . . . . ? 
Ni2 P4 C30 C31 51.4(3) . . . . ? 
C20 P4 C30 C32 167.03(19) . . . . ? 
C27 P4 C30 C32 56.4(2) . . . . ? 
Ni2 P4 C30 C32 -71.2(2) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full              30.52 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    1.999 
_refine_diff_density_min   -0.776 
_refine_diff_density_rms    0.140 



###END



#-----------------------------------------------------------------------------80
# X-Ray Data of compound 12 (local labelling as ea02205x)
#-----------------------------------------------------------------------------80
  
data_12 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 

_chemical_formula_moiety          'C23 H45 N Ni P2' 
_chemical_formula_sum             'C23 H45 N Ni P2' 
_chemical_formula_weight          456.25 
_chemical_absolute_configuration  'ad'
  
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' 
 'N'  'N'   0.0061   0.0033 
 '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    P2(1) 
_symmetry_space_group_name_Hall   'P 2yb'
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    8.9113(6) 
_cell_length_b                    14.9674(8) 
_cell_length_c                    10.0496(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  111.331(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1248.58(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     5004 
_cell_measurement_theta_min       2.62 
_cell_measurement_theta_max       27.57 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.24 
_exptl_crystal_size_mid           0.23 
_exptl_crystal_size_min           0.22 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.214 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              496 
_exptl_absorpt_coefficient_mu     0.913 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8106 
_exptl_absorpt_correction_T_max   0.8243 
_exptl_absorpt_process_details    
;
 SADABS: Area-Detector Absorption Correction. Bruker-AXS 
 within SAINT+ package, v. 6.22 (2001).
;
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius X8kappa APEX II CCD system'
_diffrn_measurement_method        'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean   8.26
_diffrn_standards_decay_%         0
_diffrn_reflns_number             13396 
_diffrn_reflns_av_R_equivalents   0.0364 
_diffrn_reflns_av_sigmaI/netI     0.0691 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          30.55 
_reflns_number_total              7144 
_reflns_number_gt                 5935 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX-W2K-NT v. 1.0 (Bruker AXS, 2004)'
_computing_cell_refinement        'SAINT+ v. 7.06 a (Bruker AXS, 2003)'
_computing_data_reduction         'SAINT+ v. 7.06 a (Bruker AXS, 2001)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material   'XCIF, SHELXTL v. 6.12 (Bruker, 2001)'
  
_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. 

 The asymmetric unit of the structure is formed by one mononuclear complex
 of nickel(II).
 The absolute configuration of new chiral centre (S)-C16 has been assigned
 by anomalous dispersion effects in diffraction measurements on the crystal,
 Flack parameter = -0.023(12). Expected values are 0 (within 3 esd's) for
 correct and +1 for inverted absolute structure [Flack H D (1983), Acta
 Cryst. A39, 876-881].
 All the non-hydrogen atoms were refined with anisotropic displacement
 parameters. Some few reflections to low angle that present values very
 below their calculated values, possibly partially covered for "beam stopper"
 were eliminated at the end of the refinement (OMIT command).
 The hydrogen atoms were included from calculated positions and refined
 riding on their respective carbon atoms with isotropic displacement
 parameters.
; 
  
_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)+(0.0613P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.023(12) 
_refine_ls_number_reflns          7144 
_refine_ls_number_parameters      245 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0592 
_refine_ls_R_factor_gt            0.0467 
_refine_ls_wR_factor_ref          0.1134 
_refine_ls_wR_factor_gt           0.1087 
_refine_ls_goodness_of_fit_ref    0.998 
_refine_ls_restrained_S_all       0.998 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ni1 Ni 0.81429(4) 0.089601(19) 0.03200(3) 0.02270(9) Uani 1 1 d . . . 
P1 P 0.80974(10) 0.14897(5) -0.16148(7) 0.02590(16) Uani 1 1 d . . . 
P2 P 0.84756(9) 0.22381(5) 0.12911(7) 0.02224(14) Uani 1 1 d . . . 
N1 N 0.7784(5) 0.0408(2) 0.1880(3) 0.0506(9) Uani 1 1 d . . . 
H1N H 0.7874 0.0856 0.2494 0.080(15) Uiso 1 1 d R . . 
C1 C 0.7865(5) -0.0276(2) -0.0649(4) 0.0384(8) Uani 1 1 d . . . 
H1A H 0.8559 -0.0719 0.0007 0.058 Uiso 1 1 d R . . 
H1B H 0.8160 -0.0225 -0.1495 0.058 Uiso 1 1 d R . . 
H1C H 0.6738 -0.0464 -0.0939 0.058 Uiso 1 1 d R . . 
C2 C 0.7781(6) 0.2709(2) -0.1545(4) 0.0461(9) Uani 1 1 d . . . 
H2A H 0.8278 0.3019 -0.2153 0.055 Uiso 1 1 d R . . 
H2B H 0.6609 0.2834 -0.1942 0.055 Uiso 1 1 d R . . 
C3 C 0.8473(4) 0.3076(2) -0.0050(3) 0.0310(6) Uani 1 1 d . . . 
H3A H 0.7836 0.3601 0.0030 0.037 Uiso 1 1 d R . . 
H3B H 0.9591 0.3277 0.0144 0.037 Uiso 1 1 d R . . 
C4 C 0.6332(4) 0.1177(2) -0.3206(3) 0.0363(7) Uani 1 1 d . . . 
H4 H 0.6483 0.0534 -0.3392 0.044 Uiso 1 1 d R . . 
C5 C 0.6192(6) 0.1673(3) -0.4581(4) 0.0544(10) Uani 1 1 d . . . 
H5A H 0.5248 0.1458 -0.5374 0.082 Uiso 1 1 d R . . 
H5B H 0.7164 0.1570 -0.4799 0.082 Uiso 1 1 d R . . 
H5C H 0.6076 0.2314 -0.4444 0.082 Uiso 1 1 d R . . 
C6 C 0.4755(5) 0.1234(4) -0.2907(5) 0.0662(14) Uani 1 1 d . . . 
H6A H 0.4597 0.1846 -0.2638 0.099 Uiso 1 1 d R . . 
H6B H 0.4826 0.0827 -0.2122 0.099 Uiso 1 1 d R . . 
H6C H 0.3845 0.1061 -0.3765 0.099 Uiso 1 1 d R . . 
C7 C 0.9778(4) 0.1394(3) -0.2264(3) 0.0412(8) Uani 1 1 d . . . 
H7 H 0.9511 0.1810 -0.3097 0.049 Uiso 1 1 d R . . 
C8 C 0.9974(6) 0.0492(3) -0.2828(6) 0.0641(13) Uani 1 1 d . . . 
H8A H 1.0780 0.0528 -0.3279 0.096 Uiso 1 1 d R . . 
H8B H 0.8942 0.0297 -0.3535 0.096 Uiso 1 1 d R . . 
H8C H 1.0330 0.0062 -0.2039 0.096 Uiso 1 1 d R . . 
C9 C 1.1310(5) 0.1763(4) -0.1142(5) 0.0673(14) Uani 1 1 d . . . 
H9A H 1.1672 0.1361 -0.0316 0.101 Uiso 1 1 d R . . 
H9B H 1.1098 0.2356 -0.0836 0.101 Uiso 1 1 d R . . 
H9C H 1.2149 0.1809 -0.1553 0.101 Uiso 1 1 d R . . 
C10 C 0.6815(4) 0.2594(2) 0.1876(4) 0.0363(7) Uani 1 1 d . . . 
H10 H 0.6781 0.2162 0.2624 0.044 Uiso 1 1 d R . . 
C11 C 0.5215(4) 0.2509(3) 0.0619(5) 0.0554(11) Uani 1 1 d . . . 
H11A H 0.4324 0.2530 0.0971 0.083 Uiso 1 1 d R . . 
H11B H 0.5185 0.1940 0.0127 0.083 Uiso 1 1 d R . . 
H11C H 0.5111 0.3003 -0.0047 0.083 Uiso 1 1 d R . . 
C12 C 0.6999(6) 0.3524(3) 0.2534(5) 0.0543(11) Uani 1 1 d . . . 
H12A H 0.6954 0.3970 0.1807 0.081 Uiso 1 1 d R . . 
H12B H 0.8035 0.3568 0.3330 0.081 Uiso 1 1 d R . . 
H12C H 0.6122 0.3632 0.2884 0.081 Uiso 1 1 d R . . 
C13 C 1.0321(4) 0.2520(2) 0.2856(3) 0.0318(6) Uani 1 1 d . . . 
H13 H 1.0255 0.3166 0.3081 0.038 Uiso 1 1 d R . . 
C14 C 1.0405(6) 0.1980(3) 0.4173(4) 0.0522(10) Uani 1 1 d . . . 
H14A H 1.0412 0.1340 0.3966 0.078 Uiso 1 1 d R . . 
H14B H 0.9464 0.2118 0.4421 0.078 Uiso 1 1 d R . . 
H14C H 1.1390 0.2135 0.4976 0.078 Uiso 1 1 d R . . 
C15 C 1.1849(4) 0.2385(3) 0.2533(4) 0.0471(9) Uani 1 1 d . . . 
H15A H 1.2789 0.2539 0.3380 0.071 Uiso 1 1 d R . . 
H15B H 1.1816 0.2772 0.1736 0.071 Uiso 1 1 d R . . 
H15C H 1.1927 0.1760 0.2276 0.071 Uiso 1 1 d R . . 
C16 C 0.7458(5) -0.0498(2) 0.2237(4) 0.0405(8) Uani 1 1 d . . . 
H16 H 0.7028 -0.0837 0.1317 0.049 Uiso 1 1 d R . . 
C17 C 0.8999(6) -0.0987(4) 0.3179(5) 0.0613(12) Uani 1 1 d . . . 
H17A H 0.9802 -0.0966 0.2724 0.092 Uiso 1 1 d R . . 
H17B H 0.8746 -0.1611 0.3306 0.092 Uiso 1 1 d R . . 
H17C H 0.9430 -0.0692 0.4112 0.092 Uiso 1 1 d R . . 
C18 C 0.6132(4) -0.0486(2) 0.2844(4) 0.0337(7) Uani 1 1 d . . . 
C19 C 0.4632(5) -0.0124(2) 0.2047(5) 0.0493(9) Uani 1 1 d . . . 
H19 H 0.4444 0.0114 0.1124 0.059 Uiso 1 1 d R . . 
C20 C 0.3393(6) -0.0115(3) 0.2598(6) 0.0625(13) Uani 1 1 d . . . 
H20 H 0.2367 0.0124 0.2045 0.075 Uiso 1 1 d R . . 
C21 C 0.3641(7) -0.0444(3) 0.3927(6) 0.0656(14) Uani 1 1 d . . . 
H21 H 0.2809 -0.0423 0.4307 0.079 Uiso 1 1 d R . . 
C22 C 0.5104(6) -0.0805(3) 0.4727(5) 0.0563(11) Uani 1 1 d . . . 
H22 H 0.5283 -0.1045 0.5647 0.068 Uiso 1 1 d R . . 
C23 C 0.6331(5) -0.0824(2) 0.4191(4) 0.0424(8) Uani 1 1 d . . . 
H23 H 0.7343 -0.1073 0.4755 0.051 Uiso 1 1 d R . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ni1 N1 1.860(3) . ? 
Ni1 C1 1.977(3) . ? 
Ni1 P1 2.1248(8) . ? 
Ni1 P2 2.2056(8) . ? 
P1 C7 1.844(3) . ? 
P1 C4 1.849(3) . ? 
P1 C2 1.852(4) . ? 
P2 C3 1.841(3) . ? 
P2 C10 1.859(3) . ? 
P2 C13 1.864(3) . ? 
N1 C16 1.459(4) . ? 
N1 H1N 0.8958 . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C2 C3 1.505(5) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.533(5) . ? 
C4 C6 1.542(6) . ? 
C4 H4 1.0000 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
C7 C8 1.499(6) . ? 
C7 C9 1.523(6) . ? 
C7 H7 1.0000 . ? 
C8 H8A 0.9800 . ? 
C8 H8B 0.9800 . ? 
C8 H8C 0.9800 . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C12 1.523(5) . ? 
C10 C11 1.528(5) . ? 
C10 H10 1.0000 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
C13 C15 1.524(5) . ? 
C13 C14 1.529(5) . ? 
C13 H13 1.0000 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 C18 1.514(5) . ? 
C16 C17 1.540(6) . ? 
C16 H16 1.0000 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 C19 1.394(6) . ? 
C18 C23 1.394(5) . ? 
C19 C20 1.403(7) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.363(8) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.369(8) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.384(6) . ? 
C22 H22 0.9500 . ? 
C23 H23 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 
N1 Ni1 C1 92.15(13) . . ? 
N1 Ni1 P1 169.67(13) . . ? 
C1 Ni1 P1 87.87(10) . . ? 
N1 Ni1 P2 91.23(9) . . ? 
C1 Ni1 P2 176.61(10) . . ? 
P1 Ni1 P2 88.78(3) . . ? 
C7 P1 C4 102.68(15) . . ? 
C7 P1 C2 104.1(2) . . ? 
C4 P1 C2 100.85(18) . . ? 
C7 P1 Ni1 122.94(13) . . ? 
C4 P1 Ni1 114.37(11) . . ? 
C2 P1 Ni1 109.28(12) . . ? 
C3 P2 C10 104.31(16) . . ? 
C3 P2 C13 103.29(15) . . ? 
C10 P2 C13 103.17(15) . . ? 
C3 P2 Ni1 109.41(10) . . ? 
C10 P2 Ni1 114.02(11) . . ? 
C13 P2 Ni1 120.96(11) . . ? 
C16 N1 Ni1 133.1(2) . . ? 
C16 N1 H1N 120.2 . . ? 
Ni1 N1 H1N 106.7 . . ? 
Ni1 C1 H1A 109.5 . . ? 
Ni1 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
Ni1 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
C3 C2 P1 112.6(2) . . ? 
C3 C2 H2A 109.4 . . ? 
P1 C2 H2A 109.3 . . ? 
C3 C2 H2B 108.8 . . ? 
P1 C2 H2B 108.8 . . ? 
H2A C2 H2B 107.8 . . ? 
C2 C3 P2 111.9(2) . . ? 
C2 C3 H3A 109.4 . . ? 
P2 C3 H3A 109.2 . . ? 
C2 C3 H3B 109.0 . . ? 
P2 C3 H3B 109.3 . . ? 
H3A C3 H3B 107.9 . . ? 
C5 C4 C6 111.6(3) . . ? 
C5 C4 P1 114.9(3) . . ? 
C6 C4 P1 111.5(2) . . ? 
C5 C4 H4 105.7 . . ? 
C6 C4 H4 106.5 . . ? 
P1 C4 H4 106.0 . . ? 
C4 C5 H5A 109.7 . . ? 
C4 C5 H5B 109.7 . . ? 
H5A C5 H5B 109.5 . . ? 
C4 C5 H5C 109.0 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
C4 C6 H6A 109.7 . . ? 
C4 C6 H6B 109.0 . . ? 
H6A C6 H6B 109.5 . . ? 
C4 C6 H6C 109.6 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
C8 C7 C9 114.2(4) . . ? 
C8 C7 P1 115.1(3) . . ? 
C9 C7 P1 109.5(3) . . ? 
C8 C7 H7 105.6 . . ? 
C9 C7 H7 105.7 . . ? 
P1 C7 H7 105.7 . . ? 
C7 C8 H8A 109.3 . . ? 
C7 C8 H8B 109.6 . . ? 
H8A C8 H8B 109.5 . . ? 
C7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C7 C9 H9A 109.5 . . ? 
C7 C9 H9B 109.7 . . ? 
H9A C9 H9B 109.5 . . ? 
C7 C9 H9C 109.2 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C12 C10 C11 110.9(3) . . ? 
C12 C10 P2 115.3(3) . . ? 
C11 C10 P2 109.0(2) . . ? 
C12 C10 H10 107.0 . . ? 
C11 C10 H10 107.0 . . ? 
P2 C10 H10 107.3 . . ? 
C10 C11 H11A 109.5 . . ? 
C10 C11 H11B 109.7 . . ? 
H11A C11 H11B 109.5 . . ? 
C10 C11 H11C 109.2 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C10 C12 H12A 109.3 . . ? 
C10 C12 H12B 109.7 . . ? 
H12A C12 H12B 109.5 . . ? 
C10 C12 H12C 109.4 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
C15 C13 C14 110.4(3) . . ? 
C15 C13 P2 111.9(2) . . ? 
C14 C13 P2 111.2(2) . . ? 
C15 C13 H13 107.9 . . ? 
C14 C13 H13 107.7 . . ? 
P2 C13 H13 107.6 . . ? 
C13 C14 H14A 109.5 . . ? 
C13 C14 H14B 109.4 . . ? 
H14A C14 H14B 109.5 . . ? 
C13 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C13 C15 H15A 109.3 . . ? 
C13 C15 H15B 109.4 . . ? 
H15A C15 H15B 109.5 . . ? 
C13 C15 H15C 109.7 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
N1 C16 C18 110.0(3) . . ? 
N1 C16 C17 112.4(4) . . ? 
C18 C16 C17 114.2(3) . . ? 
N1 C16 H16 106.7 . . ? 
C18 C16 H16 106.6 . . ? 
C17 C16 H16 106.4 . . ? 
C16 C17 H17A 109.7 . . ? 
C16 C17 H17B 109.7 . . ? 
H17A C17 H17B 109.5 . . ? 
C16 C17 H17C 109.0 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C19 C18 C23 117.1(4) . . ? 
C19 C18 C16 119.9(3) . . ? 
C23 C18 C16 123.0(3) . . ? 
C18 C19 C20 120.3(4) . . ? 
C18 C19 H19 119.9 . . ? 
C20 C19 H19 119.8 . . ? 
C21 C20 C19 120.8(5) . . ? 
C21 C20 H20 119.2 . . ? 
C19 C20 H20 120.0 . . ? 
C20 C21 C22 119.9(4) . . ? 
C20 C21 H21 120.6 . . ? 
C22 C21 H21 119.5 . . ? 
C21 C22 C23 119.9(5) . . ? 
C21 C22 H22 120.5 . . ? 
C23 C22 H22 119.6 . . ? 
C22 C23 C18 122.1(4) . . ? 
C22 C23 H23 119.3 . . ? 
C18 C23 H23 118.7 . . ? 
  
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 
N1 Ni1 P1 C7 -163.0(5) . . . . ? 
C1 Ni1 P1 C7 -72.6(2) . . . . ? 
P2 Ni1 P1 C7 106.84(15) . . . . ? 
N1 Ni1 P1 C4 -37.5(5) . . . . ? 
C1 Ni1 P1 C4 52.87(18) . . . . ? 
P2 Ni1 P1 C4 -127.67(12) . . . . ? 
N1 Ni1 P1 C2 74.7(5) . . . . ? 
C1 Ni1 P1 C2 165.0(2) . . . . ? 
P2 Ni1 P1 C2 -15.50(16) . . . . ? 
N1 Ni1 P2 C3 -168.22(18) . . . . ? 
P1 Ni1 P2 C3 1.45(12) . . . . ? 
N1 Ni1 P2 C10 -51.87(19) . . . . ? 
P1 Ni1 P2 C10 117.80(13) . . . . ? 
N1 Ni1 P2 C13 72.07(18) . . . . ? 
P1 Ni1 P2 C13 -118.26(13) . . . . ? 
C1 Ni1 N1 C16 1.1(4) . . . . ? 
P1 Ni1 N1 C16 91.1(7) . . . . ? 
P2 Ni1 N1 C16 -179.0(4) . . . . ? 
C7 P1 C2 C3 -102.7(3) . . . . ? 
C4 P1 C2 C3 151.1(3) . . . . ? 
Ni1 P1 C2 C3 30.3(3) . . . . ? 
P1 C2 C3 P2 -29.3(4) . . . . ? 
C10 P2 C3 C2 -105.8(3) . . . . ? 
C13 P2 C3 C2 146.7(3) . . . . ? 
Ni1 P2 C3 C2 16.6(3) . . . . ? 
C7 P1 C4 C5 -50.4(3) . . . . ? 
C2 P1 C4 C5 56.9(3) . . . . ? 
Ni1 P1 C4 C5 174.0(2) . . . . ? 
C7 P1 C4 C6 -178.7(3) . . . . ? 
C2 P1 C4 C6 -71.3(3) . . . . ? 
Ni1 P1 C4 C6 45.8(3) . . . . ? 
C4 P1 C7 C8 -58.0(4) . . . . ? 
C2 P1 C7 C8 -162.8(3) . . . . ? 
Ni1 P1 C7 C8 72.5(3) . . . . ? 
C4 P1 C7 C9 171.7(3) . . . . ? 
C2 P1 C7 C9 66.9(4) . . . . ? 
Ni1 P1 C7 C9 -57.8(4) . . . . ? 
C3 P2 C10 C12 -59.9(3) . . . . ? 
C13 P2 C10 C12 47.7(3) . . . . ? 
Ni1 P2 C10 C12 -179.2(3) . . . . ? 
C3 P2 C10 C11 65.4(3) . . . . ? 
C13 P2 C10 C11 173.1(3) . . . . ? 
Ni1 P2 C10 C11 -53.9(3) . . . . ? 
C3 P2 C13 C15 -64.5(3) . . . . ? 
C10 P2 C13 C15 -172.9(3) . . . . ? 
Ni1 P2 C13 C15 58.2(3) . . . . ? 
C3 P2 C13 C14 171.5(3) . . . . ? 
C10 P2 C13 C14 63.1(3) . . . . ? 
Ni1 P2 C13 C14 -65.8(3) . . . . ? 
Ni1 N1 C16 C18 -136.8(3) . . . . ? 
Ni1 N1 C16 C17 94.8(5) . . . . ? 
N1 C16 C18 C19 57.5(4) . . . . ? 
C17 C16 C18 C19 -175.1(4) . . . . ? 
N1 C16 C18 C23 -122.5(4) . . . . ? 
C17 C16 C18 C23 4.9(5) . . . . ? 
C23 C18 C19 C20 -0.4(5) . . . . ? 
C16 C18 C19 C20 179.6(3) . . . . ? 
C18 C19 C20 C21 1.2(6) . . . . ? 
C19 C20 C21 C22 -1.4(6) . . . . ? 
C20 C21 C22 C23 0.9(6) . . . . ? 
C21 C22 C23 C18 -0.2(6) . . . . ? 
C19 C18 C23 C22 0.0(5) . . . . ? 
C16 C18 C23 C22 179.9(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              30.55 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.986 
_refine_diff_density_min   -0.580 
_refine_diff_density_rms    0.101 



###END



#-----------------------------------------------------------------------------80
# X-Ray Data of compound 13 (local labelling as ea08604a)
#-----------------------------------------------------------------------------80
  
data_13   

  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 

_chemical_formula_moiety          'C18 H39 N Ni P2' 
_chemical_formula_sum             'C18 H39 N Ni P2' 
_chemical_formula_weight          390.15 
  
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' 
 'N'  'N'   0.0061   0.0033 
 '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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
_symmetry_space_group_name_Hall   '-P 1'
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.7279(7) 
_cell_length_b                    14.9737(9) 
_cell_length_c                    15.2632(11) 
_cell_angle_alpha                 80.308(2) 
_cell_angle_beta                  77.419(2) 
_cell_angle_gamma                 79.294(2) 
_cell_volume                      2113.1(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9038 
_cell_measurement_theta_min       2.39 
_cell_measurement_theta_max       30.41
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.36 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.226 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              848 
_exptl_absorpt_coefficient_mu     1.068 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6998 
_exptl_absorpt_correction_T_max   0.8826 
_exptl_absorpt_process_details    
; 
 SADABS v. 2.03: Area-Detector Absorption Correction.
 (1997-2001) Bruker-AXS within SAINT+ package, v. 6.04
;
 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-Nonius X8kappa APEX II CCD system'
_diffrn_measurement_method        'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean  8.26
_diffrn_standards_decay_%         0
_diffrn_reflns_number             32087 
_diffrn_reflns_av_R_equivalents   0.0327 
_diffrn_reflns_av_sigmaI/netI     0.0426 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.40 
_diffrn_reflns_theta_max          30.59 
_reflns_number_total              12759 
_reflns_number_gt                 9966 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX-W2K-NT v. 1.0 (Bruker AXS, 2004)'
_computing_cell_refinement        'SAINT+ v. 7.06 a (Bruker AXS, 2003)'
_computing_data_reduction         'SAINT+ v. 7.06 a (Bruker AXS, 2001)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material   'XCIF, SHELXTL v. 6.12 (Bruker, 2001)' 
  
_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)+(0.0668P)²+0.4599P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          12758 
_refine_ls_number_parameters      397 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0544 
_refine_ls_R_factor_gt            0.0427 
_refine_ls_wR_factor_ref          0.1287 
_refine_ls_wR_factor_gt           0.1242 
_refine_ls_goodness_of_fit_ref    1.117 
_refine_ls_restrained_S_all       1.117 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ni1 Ni 0.24647(3) 0.402483(17) 0.228586(16) 0.02119(7) Uani 1 1 d . . . 
P1 P 0.30470(5) 0.47017(3) 0.32604(3) 0.01899(10) Uani 1 1 d . . . 
P2 P 0.05527(5) 0.49918(4) 0.22377(3) 0.02253(11) Uani 1 1 d . . . 
N1 N 0.3755(2) 0.29356(13) 0.20336(13) 0.0367(5) Uani 1 1 d . . . 
C1 C 0.1515(2) 0.55874(13) 0.36313(12) 0.0214(4) Uani 1 1 d . . . 
H1A H 0.0921 0.5330 0.4196 0.026 Uiso 1 1 d R . . 
H1B H 0.1876 0.6116 0.3764 0.026 Uiso 1 1 d R . . 
C2 C 0.0591(2) 0.59185(14) 0.29031(13) 0.0234(4) Uani 1 1 d . . . 
H2A H 0.0971 0.6436 0.2487 0.028 Uiso 1 1 d R . . 
H2B H -0.0394 0.6146 0.3199 0.028 Uiso 1 1 d R . . 
C3 C 0.3399(2) 0.40143(15) 0.43393(13) 0.0257(4) Uani 1 1 d . . . 
H3 H 0.3455 0.4438 0.4768 0.031 Uiso 1 1 d R . . 
C4 C 0.2211(2) 0.34475(16) 0.47694(15) 0.0320(5) Uani 1 1 d . . . 
H4A H 0.2180 0.3010 0.4366 0.048 Uiso 1 1 d R . . 
H4B H 0.1295 0.3856 0.4866 0.048 Uiso 1 1 d R . . 
H4C H 0.2396 0.3113 0.5352 0.048 Uiso 1 1 d R . . 
C5 C 0.4825(2) 0.33665(18) 0.41641(17) 0.0373(5) Uani 1 1 d . . . 
H5A H 0.4993 0.2992 0.4734 0.056 Uiso 1 1 d R . . 
H5B H 0.5599 0.3728 0.3922 0.056 Uiso 1 1 d R . . 
H5C H 0.4792 0.2966 0.3726 0.056 Uiso 1 1 d R . . 
C6 C 0.4580(2) 0.53408(14) 0.28843(13) 0.0238(4) Uani 1 1 d . . . 
H6 H 0.5424 0.4895 0.2646 0.029 Uiso 1 1 d R . . 
C7 C 0.4987(2) 0.57508(17) 0.36288(17) 0.0343(5) Uani 1 1 d . . . 
H7A H 0.5772 0.6098 0.3364 0.051 Uiso 1 1 d R . . 
H7B H 0.5287 0.5256 0.4088 0.051 Uiso 1 1 d R . . 
H7C H 0.4162 0.6160 0.3910 0.051 Uiso 1 1 d R . . 
C8 C 0.4304(2) 0.60864(17) 0.20899(16) 0.0349(5) Uani 1 1 d . . . 
H8A H 0.3626 0.6605 0.2319 0.052 Uiso 1 1 d R . . 
H8B H 0.3908 0.5833 0.1665 0.052 Uiso 1 1 d R . . 
H8C H 0.5203 0.6296 0.1779 0.052 Uiso 1 1 d R . . 
C9 C 0.0141(3) 0.56311(17) 0.11533(15) 0.0335(5) Uani 1 1 d . . . 
H9 H -0.0096 0.5181 0.0816 0.040 Uiso 1 1 d R . . 
C10 C -0.1130(3) 0.64097(19) 0.12412(19) 0.0447(6) Uani 1 1 d . . . 
H10A H -0.0969 0.6844 0.1608 0.067 Uiso 1 1 d R . . 
H10B H -0.2001 0.6154 0.1534 0.067 Uiso 1 1 d R . . 
H10C H -0.1235 0.6728 0.0638 0.067 Uiso 1 1 d R . . 
C11 C 0.1471(3) 0.59978(19) 0.05778(16) 0.0417(6) Uani 1 1 d . . . 
H11A H 0.1249 0.6328 0.0002 0.063 Uiso 1 1 d R . . 
H11B H 0.2240 0.5483 0.0459 0.063 Uiso 1 1 d R . . 
H11C H 0.1773 0.6415 0.0903 0.063 Uiso 1 1 d R . . 
C12 C -0.1145(2) 0.45590(16) 0.27738(16) 0.0307(4) Uani 1 1 d . . . 
H12 H -0.1945 0.5085 0.2761 0.037 Uiso 1 1 d R . . 
C13 C -0.1121(3) 0.4159(2) 0.37559(18) 0.0443(6) Uani 1 1 d . . . 
H13A H -0.1989 0.3890 0.4018 0.066 Uiso 1 1 d R . . 
H13B H -0.1073 0.4647 0.4099 0.066 Uiso 1 1 d R . . 
H13C H -0.0285 0.3684 0.3783 0.066 Uiso 1 1 d R . . 
C14 C -0.1397(3) 0.3843(2) 0.2243(2) 0.0507(7) Uani 1 1 d . . . 
H14A H -0.0593 0.3339 0.2219 0.076 Uiso 1 1 d R . . 
H14B H -0.1482 0.4128 0.1627 0.076 Uiso 1 1 d R . . 
H14C H -0.2278 0.3604 0.2545 0.076 Uiso 1 1 d R . . 
C15 C 0.2805(2) 0.31026(17) 0.1476(2) 0.0399(6) Uani 1 1 d . . . 
H15 H 0.1823 0.3050 0.1667 0.048 Uiso 1 1 d R . . 
C16 C 0.3516(3) 0.3385(2) 0.0502(2) 0.0529(8) Uani 1 1 d . . . 
H16A H 0.3728 0.2865 0.0144 0.063 Uiso 1 1 d R . . 
H16B H 0.2912 0.3902 0.0203 0.063 Uiso 1 1 d R . . 
C17 C 0.4868(3) 0.36692(19) 0.06201(16) 0.0419(6) Uani 1 1 d . . . 
H17A H 0.5655 0.3543 0.0102 0.050 Uiso 1 1 d R . . 
H17B H 0.4720 0.4330 0.0681 0.050 Uiso 1 1 d R . . 
C18 C 0.5178(2) 0.30846(16) 0.14809(16) 0.0338(5) Uani 1 1 d . . . 
H18A H 0.5775 0.2493 0.1349 0.041 Uiso 1 1 d R . . 
H18B H 0.5679 0.3404 0.1803 0.041 Uiso 1 1 d R . . 
Ni2 Ni 0.27860(3) 0.895509(18) 0.290107(17) 0.02367(7) Uani 1 1 d . . . 
P3 P 0.20118(6) 0.98007(4) 0.17785(3) 0.02640(12) Uani 1 1 d . . . 
P4 P 0.45250(5) 0.97032(4) 0.27411(3) 0.02141(10) Uani 1 1 d . . . 
N2 N 0.1779(3) 0.79522(17) 0.34154(16) 0.0563(7) Uani 1 1 d . . . 
C19 C 0.3389(2) 1.05215(15) 0.11894(13) 0.0273(4) Uani 1 1 d . . . 
H19A H 0.4006 1.0220 0.0681 0.033 Uiso 1 1 d R . . 
H19B H 0.2915 1.1122 0.0933 0.033 Uiso 1 1 d R . . 
C20 C 0.4316(2) 1.06775(14) 0.18329(14) 0.0262(4) Uani 1 1 d . . . 
H20A H 0.3878 1.1241 0.2111 0.031 Uiso 1 1 d R . . 
H20B H 0.5270 1.0774 0.1477 0.031 Uiso 1 1 d R . . 
C21 C 0.1677(2) 0.92572(18) 0.08527(15) 0.0333(5) Uani 1 1 d . . . 
H21 H 0.1512 0.9738 0.0330 0.040 Uiso 1 1 d R . . 
C22 C 0.2951(3) 0.85485(18) 0.05453(16) 0.0368(5) Uani 1 1 d . . . 
H22A H 0.3132 0.8088 0.1062 0.055 Uiso 1 1 d R . . 
H22B H 0.3791 0.8851 0.0304 0.055 Uiso 1 1 d R . . 
H22C H 0.2752 0.8249 0.0073 0.055 Uiso 1 1 d R . . 
C23 C 0.0355(3) 0.8784(2) 0.11983(18) 0.0519(8) Uani 1 1 d . . . 
H23A H 0.0268 0.8410 0.0750 0.078 Uiso 1 1 d R . . 
H23B H -0.0496 0.9249 0.1296 0.078 Uiso 1 1 d R . . 
H23C H 0.0448 0.8390 0.1771 0.078 Uiso 1 1 d R . . 
C24 C 0.0335(3) 1.0604(2) 0.20628(17) 0.0407(6) Uani 1 1 d . . . 
H24 H -0.0425 1.0219 0.2344 0.049 Uiso 1 1 d R . . 
C25 C -0.0179(3) 1.1234(2) 0.1252(2) 0.0616(10) Uani 1 1 d . . . 
H25A H -0.1099 1.1602 0.1463 0.092 Uiso 1 1 d R . . 
H25B H -0.0285 1.0858 0.0811 0.092 Uiso 1 1 d R . . 
H25C H 0.0521 1.1641 0.0966 0.092 Uiso 1 1 d R . . 
C26 C 0.0454(3) 1.11672(19) 0.27822(17) 0.0448(6) Uani 1 1 d . . . 
H26A H 0.1133 1.1595 0.2520 0.067 Uiso 1 1 d R . . 
H26B H 0.0789 1.0754 0.3289 0.067 Uiso 1 1 d R . . 
H26C H -0.0483 1.1513 0.3000 0.067 Uiso 1 1 d R . . 
C27 C 0.6315(2) 0.90669(15) 0.23335(14) 0.0266(4) Uani 1 1 d . . . 
H27 H 0.7023 0.9502 0.2195 0.032 Uiso 1 1 d R . . 
C28 C 0.6741(3) 0.82978(17) 0.30629(17) 0.0373(5) Uani 1 1 d . . . 
H28A H 0.5995 0.7909 0.3260 0.056 Uiso 1 1 d R . . 
H28B H 0.6861 0.8564 0.3581 0.056 Uiso 1 1 d R . . 
H28C H 0.7641 0.7928 0.2817 0.056 Uiso 1 1 d R . . 
C29 C 0.6326(3) 0.86825(17) 0.14657(15) 0.0349(5) Uani 1 1 d . . . 
H29A H 0.7259 0.8318 0.1274 0.052 Uiso 1 1 d R . . 
H29B H 0.6142 0.9189 0.0988 0.052 Uiso 1 1 d R . . 
H29C H 0.5583 0.8293 0.1579 0.052 Uiso 1 1 d R . . 
C30 C 0.4825(2) 1.02448(16) 0.36773(15) 0.0312(5) Uani 1 1 d . . . 
H30 H 0.5082 0.9735 0.4156 0.037 Uiso 1 1 d R . . 
C31 C 0.6042(3) 1.0814(2) 0.3427(2) 0.0448(6) Uani 1 1 d . . . 
H31A H 0.5891 1.1279 0.2909 0.067 Uiso 1 1 d R . . 
H31B H 0.6949 1.0410 0.3268 0.067 Uiso 1 1 d R . . 
H31C H 0.6067 1.1115 0.3945 0.067 Uiso 1 1 d R . . 
C32 C 0.3432(3) 1.08092(18) 0.41008(16) 0.0395(6) Uani 1 1 d . . . 
H32A H 0.3569 1.1034 0.4638 0.059 Uiso 1 1 d R . . 
H32B H 0.2681 1.0423 0.4276 0.059 Uiso 1 1 d R . . 
H32C H 0.3156 1.1331 0.3660 0.059 Uiso 1 1 d R . . 
C33 C 0.2720(3) 0.79901(17) 0.3915(2) 0.0450(7) Uani 1 1 d . . . 
H33 H 0.3724 0.7852 0.3725 0.054 Uiso 1 1 d R . . 
C34 C 0.1994(4) 0.8278(2) 0.4819(2) 0.0578(9) Uani 1 1 d . . . 
H34A H 0.2475 0.8737 0.4982 0.069 Uiso 1 1 d R . . 
H34B H 0.1973 0.7745 0.5301 0.069 Uiso 1 1 d R . . 
C35 C 0.0509(3) 0.8691(2) 0.46704(18) 0.0492(7) Uani 1 1 d . . . 
H35A H -0.0210 0.8579 0.5229 0.059 Uiso 1 1 d R . . 
H35B H 0.0438 0.9360 0.4472 0.059 Uiso 1 1 d R . . 
C36 C 0.0311(3) 0.8198(2) 0.39397(19) 0.0519(8) Uani 1 1 d . . . 
H36A H -0.0122 0.7641 0.4203 0.062 Uiso 1 1 d R . . 
H36B H -0.0306 0.8600 0.3549 0.062 Uiso 1 1 d R . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ni1 N1 1.9038(19) . ? 
Ni1 C15 1.942(2) . ? 
Ni1 P2 2.1412(6) . ? 
Ni1 P1 2.1561(5) . ? 
P1 C3 1.853(2) . ? 
P1 C6 1.855(2) . ? 
P1 C1 1.8577(19) . ? 
P2 C9 1.852(2) . ? 
P2 C12 1.857(2) . ? 
P2 C2 1.862(2) . ? 
N1 C15 1.352(3) . ? 
N1 C18 1.490(3) . ? 
C1 C2 1.541(3) . ? 
C1 H1A 0.9900 . ? 
C1 H1B 0.9900 . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.527(3) . ? 
C3 C5 1.537(3) . ? 
C3 H3 1.0000 . ? 
C4 H4A 0.9800 . ? 
C4 H4B 0.9800 . ? 
C4 H4C 0.9800 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 C7 1.532(3) . ? 
C6 C8 1.537(3) . ? 
C6 H6 1.0000 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C8 H8A 0.9800 . ? 
C8 H8B 0.9800 . ? 
C8 H8C 0.9800 . ? 
C9 C11 1.534(4) . ? 
C9 C10 1.534(3) . ? 
C9 H9 1.0000 . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C10 H10C 0.9800 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 C13 1.521(3) . ? 
C12 C14 1.530(3) . ? 
C12 H12 1.0000 . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 C16 1.522(4) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.511(4) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.507(4) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
Ni2 N2 1.909(2) . ? 
Ni2 C33 1.930(2) . ? 
Ni2 P3 2.1409(6) . ? 
Ni2 P4 2.1467(6) . ? 
P3 C24 1.853(2) . ? 
P3 C21 1.858(2) . ? 
P3 C19 1.858(2) . ? 
P4 C20 1.850(2) . ? 
P4 C27 1.854(2) . ? 
P4 C30 1.856(2) . ? 
N2 C33 1.326(4) . ? 
N2 C36 1.490(4) . ? 
C19 C20 1.541(3) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.519(3) . ? 
C21 C23 1.534(3) . ? 
C21 H21 1.0000 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 C26 1.528(4) . ? 
C24 C25 1.540(4) . ? 
C24 H24 1.0000 . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 C28 1.526(3) . ? 
C27 C29 1.528(3) . ? 
C27 H27 1.0000 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
C30 C31 1.530(4) . ? 
C30 C32 1.531(3) . ? 
C30 H30 1.0000 . ? 
C31 H31A 0.9800 . ? 
C31 H31B 0.9800 . ? 
C31 H31C 0.9800 . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 0.9800 . ? 
C33 C34 1.500(5) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.512(4) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C35 C36 1.500(4) . ? 
C35 H35A 0.9900 . ? 
C35 H35B 0.9900 . ? 
C36 H36A 0.9900 . ? 
C36 H36B 0.9900 . ? 
  
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 
N1 Ni1 C15 41.13(10) . . ? 
N1 Ni1 P2 155.35(7) . . ? 
C15 Ni1 P2 114.85(8) . . ? 
N1 Ni1 P1 112.41(7) . . ? 
C15 Ni1 P1 153.15(8) . . ? 
P2 Ni1 P1 91.92(2) . . ? 
C3 P1 C6 103.25(9) . . ? 
C3 P1 C1 103.38(9) . . ? 
C6 P1 C1 104.14(9) . . ? 
C3 P1 Ni1 118.30(7) . . ? 
C6 P1 Ni1 118.30(7) . . ? 
C1 P1 Ni1 107.69(6) . . ? 
C9 P2 C12 102.13(11) . . ? 
C9 P2 C2 103.23(10) . . ? 
C12 P2 C2 104.04(10) . . ? 
C9 P2 Ni1 121.56(8) . . ? 
C12 P2 Ni1 116.20(8) . . ? 
C2 P2 Ni1 107.72(6) . . ? 
C15 N1 C18 108.33(19) . . ? 
C15 N1 Ni1 70.95(13) . . ? 
C18 N1 Ni1 115.06(14) . . ? 
C2 C1 P1 111.70(12) . . ? 
C2 C1 H1A 109.3 . . ? 
P1 C1 H1A 109.3 . . ? 
C2 C1 H1B 109.3 . . ? 
P1 C1 H1B 109.3 . . ? 
H1A C1 H1B 107.9 . . ? 
C1 C2 P2 112.23(13) . . ? 
C1 C2 H2A 109.1 . . ? 
P2 C2 H2A 109.2 . . ? 
C1 C2 H2B 109.2 . . ? 
P2 C2 H2B 109.2 . . ? 
H2A C2 H2B 107.9 . . ? 
C4 C3 C5 109.13(18) . . ? 
C4 C3 P1 110.93(14) . . ? 
C5 C3 P1 109.72(14) . . ? 
C4 C3 H3 109.0 . . ? 
C5 C3 H3 109.1 . . ? 
P1 C3 H3 109.0 . . ? 
C3 C4 H4A 109.4 . . ? 
C3 C4 H4B 109.5 . . ? 
H4A C4 H4B 109.5 . . ? 
C3 C4 H4C 109.5 . . ? 
H4A C4 H4C 109.5 . . ? 
H4B C4 H4C 109.5 . . ? 
C3 C5 H5A 109.4 . . ? 
C3 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
C3 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
C7 C6 C8 110.63(18) . . ? 
C7 C6 P1 115.20(14) . . ? 
C8 C6 P1 109.74(14) . . ? 
C7 C6 H6 106.9 . . ? 
C8 C6 H6 107.0 . . ? 
P1 C6 H6 106.9 . . ? 
C6 C7 H7A 109.5 . . ? 
C6 C7 H7B 109.5 . . ? 
H7A C7 H7B 109.5 . . ? 
C6 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
C6 C8 H8A 109.6 . . ? 
C6 C8 H8B 109.4 . . ? 
H8A C8 H8B 109.5 . . ? 
C6 C8 H8C 109.4 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C11 C9 C10 110.1(2) . . ? 
C11 C9 P2 109.91(16) . . ? 
C10 C9 P2 115.30(17) . . ? 
C11 C9 H9 107.1 . . ? 
C10 C9 H9 107.0 . . ? 
P2 C9 H9 107.0 . . ? 
C9 C10 H10A 109.5 . . ? 
C9 C10 H10B 109.4 . . ? 
H10A C10 H10B 109.5 . . ? 
C9 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
C9 C11 H11A 109.5 . . ? 
C9 C11 H11B 109.4 . . ? 
H11A C11 H11B 109.5 . . ? 
C9 C11 H11C 109.6 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C13 C12 C14 110.8(2) . . ? 
C13 C12 P2 110.20(15) . . ? 
C14 C12 P2 110.27(16) . . ? 
C13 C12 H12 108.5 . . ? 
C14 C12 H12 108.5 . . ? 
P2 C12 H12 108.5 . . ? 
C12 C13 H13A 109.5 . . ? 
C12 C13 H13B 109.4 . . ? 
H13A C13 H13B 109.5 . . ? 
C12 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C12 C14 H14A 109.5 . . ? 
C12 C14 H14B 109.4 . . ? 
H14A C14 H14B 109.5 . . ? 
C12 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
N1 C15 C16 111.1(2) . . ? 
N1 C15 Ni1 67.91(13) . . ? 
C16 C15 Ni1 116.03(18) . . ? 
N1 C15 H15 124.4 . . ? 
C16 C15 H15 124.5 . . ? 
Ni1 C15 H15 86.9 . . ? 
C17 C16 C15 102.2(2) . . ? 
C17 C16 H16A 111.3 . . ? 
C15 C16 H16A 111.4 . . ? 
C17 C16 H16B 111.4 . . ? 
C15 C16 H16B 111.3 . . ? 
H16A C16 H16B 109.2 . . ? 
C18 C17 C16 103.4(2) . . ? 
C18 C17 H17A 111.1 . . ? 
C16 C17 H17A 111.1 . . ? 
C18 C17 H17B 111.1 . . ? 
C16 C17 H17B 111.1 . . ? 
H17A C17 H17B 109.0 . . ? 
N1 C18 C17 105.11(19) . . ? 
N1 C18 H18A 110.8 . . ? 
C17 C18 H18A 110.8 . . ? 
N1 C18 H18B 110.6 . . ? 
C17 C18 H18B 110.7 . . ? 
H18A C18 H18B 108.8 . . ? 
N2 Ni2 C33 40.42(12) . . ? 
N2 Ni2 P3 114.45(10) . . ? 
C33 Ni2 P3 154.47(9) . . ? 
N2 Ni2 P4 153.11(10) . . ? 
C33 Ni2 P4 113.44(9) . . ? 
P3 Ni2 P4 92.03(2) . . ? 
C24 P3 C21 102.76(11) . . ? 
C24 P3 C19 106.23(12) . . ? 
C21 P3 C19 103.29(10) . . ? 
C24 P3 Ni2 116.00(8) . . ? 
C21 P3 Ni2 119.53(9) . . ? 
C19 P3 Ni2 107.67(7) . . ? 
C20 P4 C27 103.53(10) . . ? 
C20 P4 C30 103.44(10) . . ? 
C27 P4 C30 102.66(10) . . ? 
C20 P4 Ni2 107.94(7) . . ? 
C27 P4 Ni2 115.18(7) . . ? 
C30 P4 Ni2 122.09(8) . . ? 
C33 N2 C36 109.2(2) . . ? 
C33 N2 Ni2 70.63(14) . . ? 
C36 N2 Ni2 115.8(2) . . ? 
C20 C19 P3 111.92(14) . . ? 
C20 C19 H19A 109.3 . . ? 
P3 C19 H19A 109.2 . . ? 
C20 C19 H19B 109.2 . . ? 
P3 C19 H19B 109.2 . . ? 
H19A C19 H19B 107.9 . . ? 
C19 C20 P4 112.65(14) . . ? 
C19 C20 H20A 109.1 . . ? 
P4 C20 H20A 109.1 . . ? 
C19 C20 H20B 109.0 . . ? 
P4 C20 H20B 109.0 . . ? 
H20A C20 H20B 107.8 . . ? 
C22 C21 C23 109.1(2) . . ? 
C22 C21 P3 110.08(15) . . ? 
C23 C21 P3 109.32(15) . . ? 
C22 C21 H21 109.4 . . ? 
C23 C21 H21 109.5 . . ? 
P3 C21 H21 109.4 . . ? 
C21 C22 H22A 109.4 . . ? 
C21 C22 H22B 109.4 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.6 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C21 C23 H23A 109.6 . . ? 
C21 C23 H23B 109.4 . . ? 
H23A C23 H23B 109.5 . . ? 
C21 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C26 C24 C25 110.7(2) . . ? 
C26 C24 P3 110.17(17) . . ? 
C25 C24 P3 115.44(18) . . ? 
C26 C24 H24 106.7 . . ? 
C25 C24 H24 106.7 . . ? 
P3 C24 H24 106.7 . . ? 
C24 C25 H25A 109.5 . . ? 
C24 C25 H25B 109.3 . . ? 
H25A C25 H25B 109.5 . . ? 
C24 C25 H25C 109.6 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
C24 C26 H26A 109.7 . . ? 
C24 C26 H26B 109.3 . . ? 
H26A C26 H26B 109.5 . . ? 
C24 C26 H26C 109.4 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C28 C27 C29 110.65(19) . . ? 
C28 C27 P4 110.44(15) . . ? 
C29 C27 P4 110.05(14) . . ? 
C28 C27 H27 108.6 . . ? 
C29 C27 H27 108.5 . . ? 
P4 C27 H27 108.6 . . ? 
C27 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.4 . . ? 
H28A C28 H28B 109.5 . . ? 
C27 C28 H28C 109.6 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C27 C29 H29A 109.5 . . ? 
C27 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C27 C29 H29C 109.4 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C31 C30 C32 111.1(2) . . ? 
C31 C30 P4 115.27(16) . . ? 
C32 C30 P4 109.87(16) . . ? 
C31 C30 H30 106.7 . . ? 
C32 C30 H30 106.7 . . ? 
P4 C30 H30 106.7 . . ? 
C30 C31 H31A 109.6 . . ? 
C30 C31 H31B 109.4 . . ? 
H31A C31 H31B 109.5 . . ? 
C30 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C30 C32 H32A 109.5 . . ? 
C30 C32 H32B 109.4 . . ? 
H32A C32 H32B 109.5 . . ? 
C30 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
N2 C33 C34 111.3(2) . . ? 
N2 C33 Ni2 68.95(15) . . ? 
C34 C33 Ni2 115.83(19) . . ? 
N2 C33 H33 124.3 . . ? 
C34 C33 H33 124.4 . . ? 
Ni2 C33 H33 86.2 . . ? 
C33 C34 C35 102.8(2) . . ? 
C33 C34 H34A 111.2 . . ? 
C35 C34 H34A 111.1 . . ? 
C33 C34 H34B 111.2 . . ? 
C35 C34 H34B 111.3 . . ? 
H34A C34 H34B 109.1 . . ? 
C36 C35 C34 103.3(2) . . ? 
C36 C35 H35A 111.0 . . ? 
C34 C35 H35A 111.1 . . ? 
C36 C35 H35B 111.1 . . ? 
C34 C35 H35B 111.2 . . ? 
H35A C35 H35B 109.1 . . ? 
N2 C36 C35 104.5(2) . . ? 
N2 C36 H36A 110.8 . . ? 
C35 C36 H36A 110.9 . . ? 
N2 C36 H36B 110.9 . . ? 
C35 C36 H36B 110.9 . . ? 
H36A C36 H36B 108.9 . . ? 
  
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 
N1 Ni1 P1 C3 -51.06(10) . . . . ? 
C15 Ni1 P1 C3 -59.4(2) . . . . ? 
P2 Ni1 P1 C3 124.87(7) . . . . ? 
N1 Ni1 P1 C6 74.78(10) . . . . ? 
C15 Ni1 P1 C6 66.4(2) . . . . ? 
P2 Ni1 P1 C6 -109.29(8) . . . . ? 
N1 Ni1 P1 C1 -167.66(9) . . . . ? 
C15 Ni1 P1 C1 -176.0(2) . . . . ? 
P2 Ni1 P1 C1 8.28(7) . . . . ? 
N1 Ni1 P2 C9 -63.01(17) . . . . ? 
C15 Ni1 P2 C9 -51.83(13) . . . . ? 
P1 Ni1 P2 C9 126.03(10) . . . . ? 
N1 Ni1 P2 C12 62.24(17) . . . . ? 
C15 Ni1 P2 C12 73.42(12) . . . . ? 
P1 Ni1 P2 C12 -108.72(8) . . . . ? 
N1 Ni1 P2 C2 178.41(16) . . . . ? 
C15 Ni1 P2 C2 -170.40(11) . . . . ? 
P1 Ni1 P2 C2 7.45(7) . . . . ? 
P2 Ni1 N1 C15 15.5(2) . . . . ? 
P1 Ni1 N1 C15 -174.26(13) . . . . ? 
C15 Ni1 N1 C18 101.9(2) . . . . ? 
P2 Ni1 N1 C18 117.39(18) . . . . ? 
P1 Ni1 N1 C18 -72.39(16) . . . . ? 
C3 P1 C1 C2 -151.91(14) . . . . ? 
C6 P1 C1 C2 100.47(15) . . . . ? 
Ni1 P1 C1 C2 -25.93(15) . . . . ? 
P1 C1 C2 P2 32.75(18) . . . . ? 
C9 P2 C2 C1 -155.22(14) . . . . ? 
C12 P2 C2 C1 98.44(15) . . . . ? 
Ni1 P2 C2 C1 -25.46(15) . . . . ? 
C6 P1 C3 C4 178.74(15) . . . . ? 
C1 P1 C3 C4 70.45(17) . . . . ? 
Ni1 P1 C3 C4 -48.42(16) . . . . ? 
C6 P1 C3 C5 -60.61(18) . . . . ? 
C1 P1 C3 C5 -168.90(16) . . . . ? 
Ni1 P1 C3 C5 72.23(17) . . . . ? 
C3 P1 C6 C7 -43.43(18) . . . . ? 
C1 P1 C6 C7 64.30(17) . . . . ? 
Ni1 P1 C6 C7 -176.27(13) . . . . ? 
C3 P1 C6 C8 -169.06(15) . . . . ? 
C1 P1 C6 C8 -61.33(16) . . . . ? 
Ni1 P1 C6 C8 58.10(16) . . . . ? 
C12 P2 C9 C11 -176.51(17) . . . . ? 
C2 P2 C9 C11 75.70(18) . . . . ? 
Ni1 P2 C9 C11 -45.1(2) . . . . ? 
C12 P2 C9 C10 58.3(2) . . . . ? 
C2 P2 C9 C10 -49.4(2) . . . . ? 
Ni1 P2 C9 C10 -170.20(15) . . . . ? 
C9 P2 C12 C13 -169.51(18) . . . . ? 
C2 P2 C12 C13 -62.35(19) . . . . ? 
Ni1 P2 C12 C13 55.86(19) . . . . ? 
C9 P2 C12 C14 67.8(2) . . . . ? 
C2 P2 C12 C14 174.98(19) . . . . ? 
Ni1 P2 C12 C14 -66.8(2) . . . . ? 
C18 N1 C15 C16 -0.4(3) . . . . ? 
Ni1 N1 C15 C16 110.55(19) . . . . ? 
C18 N1 C15 Ni1 -110.96(16) . . . . ? 
P2 Ni1 C15 N1 -172.94(11) . . . . ? 
P1 Ni1 C15 N1 11.8(3) . . . . ? 
N1 Ni1 C15 C16 -103.5(2) . . . . ? 
P2 Ni1 C15 C16 83.53(19) . . . . ? 
P1 Ni1 C15 C16 -91.7(3) . . . . ? 
N1 C15 C16 C17 -18.7(3) . . . . ? 
Ni1 C15 C16 C17 56.3(3) . . . . ? 
C15 C16 C17 C18 29.2(2) . . . . ? 
C15 N1 C18 C17 19.6(2) . . . . ? 
Ni1 N1 C18 C17 -57.4(2) . . . . ? 
C16 C17 C18 N1 -30.5(2) . . . . ? 
N2 Ni2 P3 C24 76.23(14) . . . . ? 
C33 Ni2 P3 C24 67.5(2) . . . . ? 
P4 Ni2 P3 C24 -108.61(11) . . . . ? 
N2 Ni2 P3 C21 -47.74(12) . . . . ? 
C33 Ni2 P3 C21 -56.4(2) . . . . ? 
P4 Ni2 P3 C21 127.43(8) . . . . ? 
N2 Ni2 P3 C19 -164.98(11) . . . . ? 
C33 Ni2 P3 C19 -173.7(2) . . . . ? 
P4 Ni2 P3 C19 10.19(7) . . . . ? 
N2 Ni2 P4 C20 174.86(17) . . . . ? 
C33 Ni2 P4 C20 -173.56(12) . . . . ? 
P3 Ni2 P4 C20 4.62(7) . . . . ? 
N2 Ni2 P4 C27 59.78(18) . . . . ? 
C33 Ni2 P4 C27 71.35(12) . . . . ? 
P3 Ni2 P4 C27 -110.46(8) . . . . ? 
N2 Ni2 P4 C30 -65.71(18) . . . . ? 
C33 Ni2 P4 C30 -54.14(13) . . . . ? 
P3 Ni2 P4 C30 124.05(9) . . . . ? 
P3 Ni2 N2 C33 -174.23(14) . . . . ? 
P4 Ni2 N2 C33 16.5(3) . . . . ? 
C33 Ni2 N2 C36 102.6(2) . . . . ? 
P3 Ni2 N2 C36 -71.6(2) . . . . ? 
P4 Ni2 N2 C36 119.1(2) . . . . ? 
C24 P3 C19 C20 98.68(17) . . . . ? 
C21 P3 C19 C20 -153.55(16) . . . . ? 
Ni2 P3 C19 C20 -26.20(17) . . . . ? 
P3 C19 C20 P4 30.8(2) . . . . ? 
C27 P4 C20 C19 100.43(16) . . . . ? 
C30 P4 C20 C19 -152.76(16) . . . . ? 
Ni2 P4 C20 C19 -22.11(17) . . . . ? 
C24 P3 C21 C22 -178.61(18) . . . . ? 
C19 P3 C21 C22 71.03(18) . . . . ? 
Ni2 P3 C21 C22 -48.46(18) . . . . ? 
C24 P3 C21 C23 -58.8(2) . . . . ? 
C19 P3 C21 C23 -169.1(2) . . . . ? 
Ni2 P3 C21 C23 71.4(2) . . . . ? 
C21 P3 C24 C26 -176.22(19) . . . . ? 
C19 P3 C24 C26 -68.1(2) . . . . ? 
Ni2 P3 C24 C26 51.5(2) . . . . ? 
C21 P3 C24 C25 -50.0(3) . . . . ? 
C19 P3 C24 C25 58.1(3) . . . . ? 
Ni2 P3 C24 C25 177.7(2) . . . . ? 
C20 P4 C27 C28 173.01(16) . . . . ? 
C30 P4 C27 C28 65.61(18) . . . . ? 
Ni2 P4 C27 C28 -69.40(17) . . . . ? 
C20 P4 C27 C29 -64.53(18) . . . . ? 
C30 P4 C27 C29 -171.93(16) . . . . ? 
Ni2 P4 C27 C29 53.06(17) . . . . ? 
C20 P4 C30 C31 -53.9(2) . . . . ? 
C27 P4 C30 C31 53.6(2) . . . . ? 
Ni2 P4 C30 C31 -175.45(15) . . . . ? 
C20 P4 C30 C32 72.50(19) . . . . ? 
C27 P4 C30 C32 179.97(17) . . . . ? 
Ni2 P4 C30 C32 -49.08(19) . . . . ? 
C36 N2 C33 C34 -0.9(3) . . . . ? 
Ni2 N2 C33 C34 110.6(2) . . . . ? 
C36 N2 C33 Ni2 -111.4(2) . . . . ? 
P3 Ni2 C33 N2 12.3(3) . . . . ? 
P4 Ni2 C33 N2 -171.96(13) . . . . ? 
N2 Ni2 C33 C34 -104.2(2) . . . . ? 
P3 Ni2 C33 C34 -92.0(3) . . . . ? 
P4 Ni2 C33 C34 83.8(2) . . . . ? 
N2 C33 C34 C35 -17.2(3) . . . . ? 
Ni2 C33 C34 C35 58.9(3) . . . . ? 
C33 C34 C35 C36 27.5(3) . . . . ? 
C33 N2 C36 C35 18.9(3) . . . . ? 
Ni2 N2 C36 C35 -58.3(3) . . . . ? 
C34 C35 C36 N2 -28.5(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              30.59 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    1.960 
_refine_diff_density_min   -0.636 
_refine_diff_density_rms    0.082 



###END



#-----------------------------------------------------------------------------80
# X-Ray Data of compound 19 (local labelling as sadf)
#-----------------------------------------------------------------------------80
   
data_19
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C26 H48 N2 Ni P2 S'
_chemical_formula_sum             'C26 H48 N2 Ni P2 S'
_chemical_formula_weight          541.37
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_Hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.3613(16)
_cell_length_b                    10.3787(16)
_cell_length_c                    14.333(2)
_cell_angle_alpha                 100.194(2)
_cell_angle_beta                  93.297(2)
_cell_angle_gamma                 99.191(2)
_cell_volume                      1491.7(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     999
_cell_measurement_theta_min       2
_cell_measurement_theta_max       28.02
 
_exptl_crystal_description        prismatic
_exptl_crystal_colour             'orange'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.205
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              584
_exptl_absorpt_coefficient_mu     0.843
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.815
_exptl_absorpt_correction_T_max   0.917
_exptl_absorpt_process_details
; 
  SADABS: Area-Detector Absorption Correction. Bruker-AXS
  within v. 7.06 a (Bruker AXS, 2003).
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker AXS SMART 1000'
_diffrn_measurement_method        'omega scan'
_diffrn_standards_decay_%         0
_diffrn_reflns_number             15881
_diffrn_reflns_av_R_equivalents   0.0223
_diffrn_reflns_av_sigmaI/netI     0.0277
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.00
_diffrn_reflns_theta_max          28.02
_reflns_number_total              6955
_reflns_number_gt                 4355
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'Software SMART Bruker'
_computing_cell_refinement        'Software SMART Bruker'
_computing_data_reduction         'SAINT Bruker'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material   'XCIF, SHELXTL v. 6.12 (Bruker, 2001)'
 
_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)+(0.1312P)²+1.4654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6955
_refine_ls_number_parameters      350
_refine_ls_number_restraints      62
_refine_ls_R_factor_all           0.0889
_refine_ls_R_factor_gt            0.0585
_refine_ls_wR_factor_ref          0.2087
_refine_ls_wR_factor_gt           0.1748
_refine_ls_goodness_of_fit_ref    0.902
_refine_ls_restrained_S_all       0.918
_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 0.56819(4) 0.25229(5) 0.25851(4) 0.0653(2) Uani 1 1 d D . .
P1 P 0.68550(9) 0.09861(10) 0.21779(8) 0.0585(3) Uani 1 1 d . A .
P2 P 0.72225(9) 0.35357(10) 0.36531(7) 0.0548(3) Uani 1 1 d . A .
C1A C 0.4694(7) 0.3943(6) 0.3133(6) 0.0692(7) Uani 0.60 1 d PD A 1
H1A1 H 0.5223 0.4531 0.3658 0.104 Uiso 0.60 1 calc PR A 1
H1A2 H 0.3895 0.3543 0.3351 0.104 Uiso 0.60 1 calc PR A 1
H1A3 H 0.4492 0.4436 0.2654 0.104 Uiso 0.60 1 calc PR A 1
S1A S 0.41115(13) 0.15988(18) 0.15454(11) 0.0600(4) Uani 0.60 1 d PD A 1
C2A C 0.2734(5) 0.2422(7) 0.1659(6) 0.0552(15) Uani 0.60 1 d PD A 1
N2A N 0.2680(6) 0.3365(7) 0.1129(5) 0.0632(17) Uani 0.60 1 d PD A 1
C3A C 0.1606(14) 0.4115(18) 0.1130(18) 0.090(6) Uani 0.60 1 d PDU A 1
H3A1 H 0.1458 0.4476 0.1779 0.109 Uiso 0.60 1 calc PR A 1
H3A2 H 0.0807 0.3536 0.0830 0.109 Uiso 0.60 1 calc PR A 1
C4A C 0.1951(19) 0.521(2) 0.0603(19) 0.149(8) Uani 0.60 1 d PDU A 1
H4A1 H 0.1229 0.5251 0.0155 0.178 Uiso 0.60 1 calc PR A 1
H4A2 H 0.2192 0.6056 0.1034 0.178 Uiso 0.60 1 calc PR A 1
C5A C 0.3089(17) 0.4831(19) 0.0104(14) 0.136(6) Uani 0.60 1 d PDU A 1
H5A1 H 0.2800 0.4424 -0.0554 0.163 Uiso 0.60 1 calc PR A 1
H5A2 H 0.3732 0.5621 0.0107 0.163 Uiso 0.60 1 calc PR A 1
C6A C 0.3691(7) 0.3900(9) 0.0565(7) 0.083(2) Uani 0.60 1 d PDU A 1
H6A1 H 0.3925 0.3198 0.0097 0.100 Uiso 0.60 1 calc PR A 1
H6A2 H 0.4474 0.4353 0.0969 0.100 Uiso 0.60 1 calc PR A 1
C1B C 0.4580(9) 0.1635(13) 0.1382(5) 0.0600(4) Uani 0.40 1 d PD A 2
H1B1 H 0.5067 0.1071 0.0991 0.090 Uiso 0.40 1 calc PR A 2
H1B2 H 0.4347 0.2298 0.1045 0.090 Uiso 0.40 1 calc PR A 2
H1B3 H 0.3797 0.1110 0.1532 0.090 Uiso 0.40 1 calc PR A 2
S1B S 0.4137(2) 0.3522(3) 0.3039(2) 0.0692(7) Uani 0.40 1 d PD A 2
C2B C 0.2710(9) 0.3088(11) 0.2205(8) 0.056(2) Uani 0.40 1 d PD A 2
N2B N 0.2639(9) 0.3929(10) 0.1594(8) 0.061(2) Uani 0.40 1 d PD A 2
C3B C 0.148(2) 0.369(3) 0.092(2) 0.080(7) Uani 0.40 1 d PDU A 2
H3B1 H 0.0716 0.3882 0.1239 0.096 Uiso 0.40 1 calc PR A 2
H3B2 H 0.1307 0.2773 0.0581 0.096 Uiso 0.40 1 calc PR A 2
C4B C 0.185(3) 0.462(3) 0.027(3) 0.135(10) Uani 0.40 1 d PDU A 2
H4B1 H 0.1893 0.4124 -0.0367 0.162 Uiso 0.40 1 calc PR A 2
H4B2 H 0.1195 0.5185 0.0238 0.162 Uiso 0.40 1 calc PR A 2
C5B C 0.315(3) 0.544(3) 0.0633(19) 0.147(10) Uani 0.40 1 d PDU A 2
H5B1 H 0.3755 0.5337 0.0146 0.176 Uiso 0.40 1 calc PR A 2
H5B2 H 0.3061 0.6366 0.0783 0.176 Uiso 0.40 1 calc PR A 2
C6B C 0.3664(14) 0.5028(16) 0.1487(12) 0.109(5) Uani 0.40 1 d PDU A 2
H6B1 H 0.4497 0.4732 0.1395 0.131 Uiso 0.40 1 calc PR A 2
H6B2 H 0.3773 0.5745 0.2035 0.131 Uiso 0.40 1 calc PR A 2
C13 C 0.8493(4) 0.1508(4) 0.2825(3) 0.0646(10) Uani 1 1 d . . .
H13A H 0.8821 0.0731 0.2963 0.078 Uiso 1 1 calc R A .
H13B H 0.9089 0.1927 0.2426 0.078 Uiso 1 1 calc R . .
C14 C 0.8464(4) 0.2466(5) 0.3742(3) 0.0668(11) Uani 1 1 d . A .
H14A H 0.9322 0.3019 0.3910 0.080 Uiso 1 1 calc R . .
H14B H 0.8277 0.1970 0.4246 0.080 Uiso 1 1 calc R . .
C15 C 0.6263(6) -0.0616(5) 0.2532(5) 0.0950(17) Uani 1 1 d . . .
H15 H 0.6978 -0.1132 0.2488 0.114 Uiso 1 1 calc R A .
C16 C 0.5930(10) -0.0383(7) 0.3563(6) 0.150(3) Uani 1 1 d . A .
H16A H 0.6683 0.0118 0.3963 0.225 Uiso 1 1 calc R . .
H16B H 0.5682 -0.1223 0.3754 0.225 Uiso 1 1 calc R . .
H16C H 0.5215 0.0103 0.3622 0.225 Uiso 1 1 calc R . .
C17 C 0.5087(8) -0.1438(7) 0.1911(7) 0.145(3) Uani 1 1 d . A .
H17A H 0.5297 -0.1598 0.1261 0.217 Uiso 1 1 calc R . .
H17B H 0.4360 -0.0968 0.1961 0.217 Uiso 1 1 calc R . .
H17C H 0.4857 -0.2271 0.2115 0.217 Uiso 1 1 calc R . .
C18 C 0.7200(5) 0.0539(5) 0.0937(4) 0.0829(14) Uani 1 1 d . . .
H18 H 0.6382 0.0032 0.0587 0.099 Uiso 1 1 calc R A .
C19 C 0.7553(7) 0.1772(7) 0.0500(4) 0.109(2) Uani 1 1 d . A .
H19A H 0.6882 0.2311 0.0596 0.164 Uiso 1 1 calc R . .
H19B H 0.7621 0.1509 -0.0169 0.164 Uiso 1 1 calc R . .
H19C H 0.8378 0.2273 0.0799 0.164 Uiso 1 1 calc R . .
C20 C 0.8233(8) -0.0344(8) 0.0782(5) 0.125(3) Uani 1 1 d . A .
H20A H 0.7985 -0.1123 0.1050 0.188 Uiso 1 1 calc R . .
H20B H 0.9064 0.0134 0.1086 0.188 Uiso 1 1 calc R . .
H20C H 0.8302 -0.0602 0.0112 0.188 Uiso 1 1 calc R . .
C21 C 0.8168(5) 0.5083(5) 0.3397(4) 0.0751(12) Uani 1 1 d . . .
H21 H 0.8921 0.5352 0.3876 0.090 Uiso 1 1 calc R A .
C22 C 0.7413(8) 0.6224(6) 0.3495(6) 0.125(2) Uani 1 1 d . A .
H22A H 0.7097 0.6362 0.4115 0.187 Uiso 1 1 calc R . .
H22B H 0.6683 0.6018 0.3018 0.187 Uiso 1 1 calc R . .
H22C H 0.7979 0.7016 0.3413 0.187 Uiso 1 1 calc R . .
C23 C 0.8713(8) 0.4824(7) 0.2454(5) 0.134(3) Uani 1 1 d . A .
H23A H 0.9183 0.4094 0.2426 0.202 Uiso 1 1 calc R . .
H23B H 0.9298 0.5603 0.2371 0.202 Uiso 1 1 calc R . .
H23C H 0.8008 0.4607 0.1957 0.202 Uiso 1 1 calc R . .
C24 C 0.6856(5) 0.4020(5) 0.4895(3) 0.0742(12) Uani 1 1 d . . .
H24 H 0.6370 0.4759 0.4917 0.089 Uiso 1 1 calc R A .
C25 C 0.8066(6) 0.4509(6) 0.5592(4) 0.0955(17) Uani 1 1 d . A .
H25A H 0.8614 0.5226 0.5389 0.143 Uiso 1 1 calc R . .
H25B H 0.8546 0.3795 0.5616 0.143 Uiso 1 1 calc R . .
H25C H 0.7805 0.4815 0.6213 0.143 Uiso 1 1 calc R . .
C26 C 0.5968(6) 0.2901(6) 0.5208(4) 0.1012(18) Uani 1 1 d . A .
H26A H 0.5202 0.2609 0.4765 0.152 Uiso 1 1 calc R . .
H26B H 0.5708 0.3210 0.5829 0.152 Uiso 1 1 calc R . .
H26C H 0.6429 0.2173 0.5230 0.152 Uiso 1 1 calc R . .
N1 N 0.1784(3) 0.2145(4) 0.2163(3) 0.0622(8) Uani 1 1 d . . .
C7 C 0.1709(4) 0.1163(5) 0.2712(3) 0.0636(10) Uani 1 1 d . A .
C8 C 0.1711(5) 0.1460(6) 0.3685(4) 0.0822(13) Uani 1 1 d . . .
H8 H 0.1889 0.2346 0.3989 0.099 Uiso 1 1 calc R A .
C9 C 0.1461(6) 0.0501(8) 0.4219(5) 0.1047(19) Uani 1 1 d . A .
H9 H 0.1468 0.0739 0.4876 0.126 Uiso 1 1 calc R . .
C10 C 0.1204(7) -0.0792(8) 0.3800(6) 0.118(2) Uani 1 1 d . . .
H10 H 0.1026 -0.1446 0.4165 0.142 Uiso 1 1 calc R A .
C11 C 0.1207(7) -0.1136(6) 0.2827(6) 0.111(2) Uani 1 1 d . A .
H11 H 0.1045 -0.2027 0.2534 0.134 Uiso 1 1 calc R . .
C12 C 0.1449(5) -0.0161(5) 0.2284(4) 0.0831(13) Uani 1 1 d . . .
H12 H 0.1437 -0.0400 0.1627 0.100 Uiso 1 1 calc R A .
 
 
_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 C1A 1.9998(11) . ?
Ni1 C1B 2.0006(11) . ?
Ni1 S1B 2.1147(10) . ?
Ni1 S1A 2.1224(9) . ?
Ni1 P2 2.1471(11) . ?
Ni1 P1 2.1757(12) . ?
P1 C18 1.828(5) . ?
P1 C15 1.846(5) . ?
P1 C13 1.839(4) . ?
P2 C24 1.840(5) . ?
P2 C14 1.842(4) . ?
P2 C21 1.849(5) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
S1A C2A 1.777(6) . ?
C2A N1 1.280(7) . ?
C2A N2A 1.347(8) . ?
N2A C3A 1.456(12) . ?
N2A C6A 1.459(8) . ?
C3A C4A 1.479(11) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.483(12) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.460(10) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
S1B C2B 1.792(10) . ?
C2B N1 1.247(10) . ?
C2B N2B 1.348(10) . ?
N2B C6B 1.465(11) . ?
N2B C3B 1.454(13) . ?
C3B C4B 1.481(12) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.483(13) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.465(12) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C13 C14 1.506(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.523(10) . ?
C15 C17 1.510(9) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.518(8) . ?
C18 C19 1.524(8) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.512(8) . ?
C21 C23 1.492(7) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.518(7) . ?
C24 C26 1.513(8) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 C7 1.389(5) . ?
C7 C12 1.379(7) . ?
C7 C8 1.374(7) . ?
C8 C9 1.362(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
 
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
C1A Ni1 C1B 103.0(4) . . ?
C1A Ni1 S1B 18.1(2) . . ?
C1B Ni1 S1B 89.9(3) . . ?
C1A Ni1 S1A 92.5(2) . . ?
C1B Ni1 S1A 15.0(3) . . ?
S1B Ni1 S1A 77.49(10) . . ?
C1A Ni1 P2 84.8(2) . . ?
C1B Ni1 P2 166.4(3) . . ?
S1B Ni1 P2 99.96(9) . . ?
S1A Ni1 P2 177.29(6) . . ?
C1A Ni1 P1 172.6(3) . . ?
C1B Ni1 P1 83.7(3) . . ?
S1B Ni1 P1 162.87(10) . . ?
S1A Ni1 P1 93.44(6) . . ?
P2 Ni1 P1 89.26(4) . . ?
C18 P1 C15 104.7(3) . . ?
C18 P1 C13 103.7(2) . . ?
C15 P1 C13 102.9(2) . . ?
C18 P1 Ni1 119.85(17) . . ?
C15 P1 Ni1 114.9(2) . . ?
C13 P1 Ni1 108.89(14) . . ?
C24 P2 C14 103.3(2) . . ?
C24 P2 C21 103.3(2) . . ?
C14 P2 C21 103.8(2) . . ?
C24 P2 Ni1 120.16(17) . . ?
C14 P2 Ni1 109.22(14) . . ?
C21 P2 Ni1 115.29(17) . . ?
Ni1 C1A H1A1 109.5 . . ?
Ni1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
Ni1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2A S1A Ni1 111.9(3) . . ?
N1 C2A N2A 118.7(5) . . ?
N1 C2A S1A 125.3(5) . . ?
N2A C2A S1A 116.0(5) . . ?
C2A N2A C3A 122.7(10) . . ?
C2A N2A C6A 127.5(6) . . ?
C3A N2A C6A 109.5(10) . . ?
N2A C3A C4A 108.8(14) . . ?
N2A C3A H3A1 109.9 . . ?
C4A C3A H3A1 109.9 . . ?
N2A C3A H3A2 109.9 . . ?
C4A C3A H3A2 109.9 . . ?
H3A1 C3A H3A2 108.3 . . ?
C5A C4A C3A 102.8(16) . . ?
C5A C4A H4A1 111.2 . . ?
C3A C4A H4A1 111.2 . . ?
C5A C4A H4A2 111.2 . . ?
C3A C4A H4A2 111.2 . . ?
H4A1 C4A H4A2 109.1 . . ?
C6A C5A C4A 110.7(13) . . ?
C6A C5A H5A1 109.5 . . ?
C4A C5A H5A1 109.5 . . ?
C6A C5A H5A2 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 108.1 . . ?
N2A C6A C5A 104.2(8) . . ?
N2A C6A H6A1 110.9 . . ?
C5A C6A H6A1 110.9 . . ?
N2A C6A H6A2 110.9 . . ?
C5A C6A H6A2 110.9 . . ?
H6A1 C6A H6A2 108.9 . . ?
Ni1 C1B H1B1 109.5 . . ?
Ni1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
Ni1 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C2B S1B Ni1 112.8(4) . . ?
N1 C2B N2B 118.4(8) . . ?
N1 C2B S1B 127.1(7) . . ?
N2B C2B S1B 114.5(8) . . ?
C2B N2B C6B 126.3(10) . . ?
C2B N2B C3B 118.1(13) . . ?
C6B N2B C3B 115.4(13) . . ?
N2B C3B C4B 103.0(19) . . ?
N2B C3B H3B1 111.2 . . ?
C4B C3B H3B1 111.2 . . ?
N2B C3B H3B2 111.2 . . ?
C4B C3B H3B2 111.2 . . ?
H3B1 C3B H3B2 109.1 . . ?
C5B C4B C3B 109(2) . . ?
C5B C4B H4B1 110.0 . . ?
C3B C4B H4B1 110.0 . . ?
C5B C4B H4B2 110.0 . . ?
C3B C4B H4B2 110.0 . . ?
H4B1 C4B H4B2 108.4 . . ?
C6B C5B C4B 110.5(18) . . ?
C6B C5B H5B1 109.6 . . ?
C4B C5B H5B1 109.6 . . ?
C6B C5B H5B2 109.6 . . ?
C4B C5B H5B2 109.6 . . ?
H5B1 C5B H5B2 108.1 . . ?
N2B C6B C5B 102.3(12) . . ?
N2B C6B H6B1 111.3 . . ?
C5B C6B H6B1 111.3 . . ?
N2B C6B H6B2 111.3 . . ?
C5B C6B H6B2 111.3 . . ?
H6B1 C6B H6B2 109.2 . . ?
C14 C13 P1 111.7(3) . . ?
C14 C13 H13A 109.3 . . ?
P1 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
P1 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 P2 112.1(3) . . ?
C13 C14 H14A 109.2 . . ?
P2 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
P2 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C17 109.2(6) . . ?
C16 C15 P1 110.1(4) . . ?
C17 C15 P1 113.8(5) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
P1 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.7(6) . . ?
C20 C18 P1 114.3(4) . . ?
C19 C18 P1 111.2(4) . . ?
C20 C18 H18 106.8 . . ?
C19 C18 H18 106.8 . . ?
P1 C18 H18 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 112.6(6) . . ?
C22 C21 P2 113.4(4) . . ?
C23 C21 P2 110.6(4) . . ?
C22 C21 H21 106.6 . . ?
C23 C21 H21 106.6 . . ?
P2 C21 H21 106.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.4(4) . . ?
C25 C24 P2 114.0(3) . . ?
C26 C24 P2 111.1(4) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
P2 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2B N1 C7 126.3(5) . . ?
C2A N1 C7 123.9(4) . . ?
C12 C7 N1 120.4(4) . . ?
C12 C7 C8 117.4(4) . . ?
N1 C7 C8 121.7(4) . . ?
C9 C8 C7 122.2(6) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.4(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
 
_diffrn_measured_fraction_theta_max    0.984
_diffrn_reflns_theta_full              28.02
_diffrn_measured_fraction_theta_full   0.984
_refine_diff_density_max    1.291
_refine_diff_density_min   -1.234
_refine_diff_density_rms    0.055


###END
