# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_complex_3
_database_code_depnum_ccdc_archive 'CCDC 901720'
#TrackingRef 'ga_ng18a-ga_ng16.cif'


_audit_creation_method           SHELXL-97
_audit_block_code                ga_ng18
_audit_block_refno               1421
_audit_update_record             'Thu Aug 16 11:24:49 CEST 2012'

_audit_block_usercomment         NG-211-1


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 I N Ni P2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         648.07

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'
I I -0.4742 1.8119 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

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

_cell_length_a                   14.291(9)
_cell_length_b                   16.499(11)
_cell_length_c                   11.466(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.243(9)
_cell_angle_gamma                90.00
_cell_volume                     2582(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8182
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      31.57
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    2.092

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube (Mo)'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_detector_area_resol_mean 8.19
_diffrn_reflns_number            53737
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         32.23
_reflns_number_total             8602
_reflns_number_gt                6783
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'

_computing_cell_refinement       
;
SAINT 8.x (Bruker AXS, 1997-2011). Includes estimated systematic errors
of the unit cell constants from Monte Carlo simulations.
;
_computing_data_reduction        'SAINT 8.x (Bruker AXS, 1997-2011)'
_computing_structure_solution    'SIR2011 (Giacovazzo et al., 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'encifer 1.4 (CCDC, 2011)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+3.1274P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     dual
_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         8602
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
I I 0.355308(11) -0.048165(9) 0.485454(13) 0.01544(5) Uani 1 1 d . . .
Ni Ni 0.24128(2) 0.050154(17) 0.35170(2) 0.01084(6) Uani 1 1 d . . .
P1 P 0.23718(4) -0.00926(4) 0.17896(5) 0.01271(11) Uani 1 1 d . . .
P2 P 0.22742(5) 0.13303(4) 0.49693(5) 0.01247(11) Uani 1 1 d . . .
N N 0.14674(14) 0.11697(12) 0.25048(17) 0.0129(4) Uani 1 1 d . . .
C1 C 0.09462(17) 0.10131(14) 0.1303(2) 0.0136(4) Uani 1 1 d . . .
C2 C 0.02420(18) 0.16007(15) 0.0893(2) 0.0162(4) Uani 1 1 d . . .
H2 H -0.0216 0.1636 0.0102 0.019 Uiso 1 1 calc R . .
C3 C 0.03330(18) 0.21488(15) 0.1889(2) 0.0172(5) Uani 1 1 d . . .
H3 H -0.0054 0.2618 0.1884 0.021 Uiso 1 1 calc R . .
C4 C 0.10865(18) 0.18679(14) 0.2855(2) 0.0143(4) Uani 1 1 d . . .
C5 C 0.11883(18) 0.02398(15) 0.0768(2) 0.0169(4) Uani 1 1 d . . .
H5A H 0.1235 0.0334 -0.0066 0.020 Uiso 1 1 calc R . .
H5B H 0.0678 -0.0174 0.0726 0.020 Uiso 1 1 calc R . .
C6 C 0.15890(18) 0.21879(14) 0.4100(2) 0.0164(5) Uani 1 1 d . . .
H6A H 0.1104 0.2394 0.4490 0.020 Uiso 1 1 calc R . .
H6B H 0.2040 0.2635 0.4057 0.020 Uiso 1 1 calc R . .
C7 C 0.33294(18) 0.03130(14) 0.1217(2) 0.0152(4) Uani 1 1 d . . .
C8 C 0.43057(19) 0.01985(16) 0.1903(2) 0.0186(5) Uani 1 1 d . . .
H8 H 0.4455 -0.0117 0.2629 0.022 Uiso 1 1 calc R . .
C9 C 0.5060(2) 0.05401(17) 0.1536(3) 0.0239(5) Uani 1 1 d . . .
H9 H 0.5722 0.0459 0.2008 0.029 Uiso 1 1 calc R . .
C10 C 0.4841(2) 0.10005(18) 0.0477(3) 0.0261(6) Uani 1 1 d . . .
H10 H 0.5356 0.1238 0.0226 0.031 Uiso 1 1 calc R . .
C11 C 0.3884(2) 0.11145(17) -0.0210(2) 0.0254(6) Uani 1 1 d . . .
H11 H 0.3741 0.1427 -0.0938 0.030 Uiso 1 1 calc R . .
C12 C 0.3122(2) 0.07765(16) 0.0150(2) 0.0207(5) Uani 1 1 d . . .
H12 H 0.2462 0.0860 -0.0327 0.025 Uiso 1 1 calc R . .
C13 C 0.23505(17) -0.11794(14) 0.1542(2) 0.0144(4) Uani 1 1 d . . .
C14 C 0.19164(19) -0.16814(15) 0.2210(2) 0.0182(5) Uani 1 1 d . . .
H14 H 0.1690 -0.1458 0.2841 0.022 Uiso 1 1 calc R . .
C15 C 0.1812(2) -0.25088(16) 0.1961(2) 0.0223(5) Uani 1 1 d . . .
H15 H 0.1501 -0.2845 0.2407 0.027 Uiso 1 1 calc R . .
C16 C 0.2161(2) -0.28396(16) 0.1063(2) 0.0232(5) Uani 1 1 d . . .
H16 H 0.2100 -0.3405 0.0903 0.028 Uiso 1 1 calc R . .
C17 C 0.2601(2) -0.23467(16) 0.0394(2) 0.0222(5) Uani 1 1 d . . .
H17 H 0.2840 -0.2576 -0.0223 0.027 Uiso 1 1 calc R . .
C18 C 0.26923(19) -0.15178(15) 0.0625(2) 0.0182(5) Uani 1 1 d . . .
H18 H 0.2987 -0.1181 0.0160 0.022 Uiso 1 1 calc R . .
C19 C 0.32931(18) 0.17986(14) 0.6105(2) 0.0142(4) Uani 1 1 d . . .
C20 C 0.30822(19) 0.23963(14) 0.6861(2) 0.0163(4) Uani 1 1 d . . .
H20 H 0.2422 0.2527 0.6799 0.020 Uiso 1 1 calc R . .
C21 C 0.3844(2) 0.27946(15) 0.7700(2) 0.0186(5) Uani 1 1 d . . .
H21 H 0.3704 0.3200 0.8211 0.022 Uiso 1 1 calc R . .
C22 C 0.4811(2) 0.26054(16) 0.7798(2) 0.0217(5) Uani 1 1 d . . .
H22 H 0.5329 0.2877 0.8381 0.026 Uiso 1 1 calc R . .
C23 C 0.5020(2) 0.20212(16) 0.7044(2) 0.0221(5) Uani 1 1 d . . .
H23 H 0.5681 0.1894 0.7109 0.027 Uiso 1 1 calc R . .
C24 C 0.42612(19) 0.16188(15) 0.6189(2) 0.0182(5) Uani 1 1 d . . .
H24 H 0.4406 0.1223 0.5667 0.022 Uiso 1 1 calc R . .
C25 C 0.15240(19) 0.08927(15) 0.5835(2) 0.0165(5) Uani 1 1 d . . .
C26 C 0.0518(2) 0.10218(17) 0.5525(2) 0.0219(5) Uani 1 1 d . . .
H26 H 0.0212 0.1385 0.4882 0.026 Uiso 1 1 calc R . .
C27 C -0.0042(2) 0.06176(18) 0.6156(3) 0.0289(6) Uani 1 1 d . . .
H27 H -0.0728 0.0709 0.5945 0.035 Uiso 1 1 calc R . .
C28 C 0.0401(2) 0.0086(2) 0.7087(3) 0.0320(7) Uani 1 1 d . . .
H28 H 0.0017 -0.0191 0.7510 0.038 Uiso 1 1 calc R . .
C29 C 0.1399(2) -0.00451(18) 0.7404(2) 0.0297(6) Uani 1 1 d . . .
H29 H 0.1700 -0.0411 0.8045 0.036 Uiso 1 1 calc R . .
C30 C 0.1966(2) 0.03596(16) 0.6785(2) 0.0224(5) Uani 1 1 d . . .
H30 H 0.2654 0.0272 0.7009 0.027 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I 0.01811(8) 0.01292(7) 0.01428(7) 0.00179(5) 0.00325(5) 0.00215(6)
Ni 0.01242(14) 0.01015(13) 0.01021(12) -0.00024(9) 0.00373(10) 0.00084(10)
P1 0.0138(3) 0.0125(3) 0.0117(2) -0.00132(19) 0.0036(2) 0.0011(2)
P2 0.0144(3) 0.0119(3) 0.0122(2) -0.00110(19) 0.0055(2) -0.0001(2)
N 0.0127(9) 0.0122(9) 0.0142(8) 0.0001(6) 0.0048(7) 0.0004(7)
C1 0.0114(11) 0.0152(10) 0.0140(9) 0.0000(8) 0.0034(8) -0.0010(8)
C2 0.0156(11) 0.0167(11) 0.0158(10) 0.0036(8) 0.0038(8) 0.0018(9)
C3 0.0166(12) 0.0150(11) 0.0208(11) 0.0028(8) 0.0068(9) 0.0028(9)
C4 0.0152(11) 0.0123(10) 0.0162(10) 0.0005(8) 0.0062(8) 0.0006(8)
C5 0.0159(11) 0.0185(11) 0.0144(10) -0.0009(8) 0.0016(8) 0.0021(9)
C6 0.0191(12) 0.0126(11) 0.0181(10) -0.0010(8) 0.0063(9) 0.0033(9)
C7 0.0190(12) 0.0138(10) 0.0138(9) -0.0013(8) 0.0063(8) 0.0009(8)
C8 0.0192(12) 0.0205(12) 0.0168(10) 0.0011(9) 0.0064(9) 0.0014(9)
C9 0.0180(12) 0.0288(14) 0.0262(12) -0.0017(10) 0.0085(10) -0.0010(11)
C10 0.0288(15) 0.0274(14) 0.0281(13) -0.0004(11) 0.0177(12) -0.0047(11)
C11 0.0335(16) 0.0229(13) 0.0227(12) 0.0052(10) 0.0131(11) 0.0000(11)
C12 0.0232(13) 0.0205(12) 0.0178(11) 0.0040(9) 0.0052(9) 0.0018(10)
C13 0.0135(11) 0.0133(10) 0.0152(10) -0.0010(8) 0.0025(8) 0.0015(8)
C14 0.0212(13) 0.0160(11) 0.0191(11) -0.0024(8) 0.0083(9) -0.0001(9)
C15 0.0244(14) 0.0160(12) 0.0280(13) -0.0002(9) 0.0099(10) -0.0014(10)
C16 0.0267(14) 0.0137(11) 0.0271(13) -0.0047(9) 0.0050(11) -0.0005(10)
C17 0.0260(14) 0.0200(12) 0.0213(11) -0.0081(9) 0.0083(10) 0.0024(10)
C18 0.0189(12) 0.0186(11) 0.0170(10) -0.0019(8) 0.0053(9) 0.0009(9)
C19 0.0175(11) 0.0124(10) 0.0134(9) -0.0001(7) 0.0055(8) -0.0013(8)
C20 0.0195(12) 0.0154(11) 0.0147(10) -0.0011(8) 0.0063(9) 0.0007(9)
C21 0.0263(13) 0.0136(11) 0.0151(10) -0.0022(8) 0.0050(9) -0.0028(9)
C22 0.0222(13) 0.0175(12) 0.0214(11) -0.0008(9) 0.0005(10) -0.0036(10)
C23 0.0165(12) 0.0197(12) 0.0275(13) -0.0022(9) 0.0024(10) 0.0002(10)
C24 0.0191(12) 0.0147(11) 0.0210(11) -0.0028(8) 0.0063(9) -0.0003(9)
C25 0.0205(12) 0.0162(11) 0.0156(10) -0.0046(8) 0.0096(9) -0.0052(9)
C26 0.0200(13) 0.0224(13) 0.0261(12) -0.0082(10) 0.0113(10) -0.0050(10)
C27 0.0243(14) 0.0347(16) 0.0341(15) -0.0156(12) 0.0185(12) -0.0128(12)
C28 0.0413(18) 0.0360(17) 0.0279(14) -0.0131(12) 0.0244(13) -0.0214(14)
C29 0.0463(19) 0.0281(15) 0.0191(12) -0.0009(10) 0.0163(12) -0.0113(13)
C30 0.0263(14) 0.0245(13) 0.0184(11) 0.0001(9) 0.0098(10) -0.0040(10)

_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
I Ni 2.4814(10) . ?
Ni N 1.860(2) . ?
Ni P1 2.1952(12) . ?
Ni P2 2.2084(11) . ?
P1 C7 1.812(3) . ?
P1 C13 1.814(3) . ?
P1 C5 1.833(3) . ?
P2 C25 1.813(3) . ?
P2 C19 1.813(3) . ?
P2 C6 1.837(3) . ?
N C1 1.383(3) . ?
N C4 1.383(3) . ?
C1 C2 1.376(3) . ?
C1 C5 1.500(3) . ?
C2 C3 1.432(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.492(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.397(4) . ?
C7 C12 1.398(3) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(4) . ?
C19 C20 1.404(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(4) . ?
C29 H29 0.9500 . ?
C30 H30 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
N Ni P1 83.19(7) . . ?
N Ni P2 83.84(7) . . ?
P1 Ni P2 166.52(3) . . ?
N Ni I 174.75(6) . . ?
P1 Ni I 95.90(4) . . ?
P2 Ni I 97.35(4) . . ?
C7 P1 C13 106.72(11) . . ?
C7 P1 C5 108.11(12) . . ?
C13 P1 C5 103.08(11) . . ?
C7 P1 Ni 109.93(8) . . ?
C13 P1 Ni 125.26(8) . . ?
C5 P1 Ni 102.47(8) . . ?
C25 P2 C19 104.83(12) . . ?
C25 P2 C6 107.28(12) . . ?
C19 P2 C6 104.28(12) . . ?
C25 P2 Ni 111.47(9) . . ?
C19 P2 Ni 124.94(9) . . ?
C6 P2 Ni 102.73(9) . . ?
C1 N C4 107.62(19) . . ?
C1 N Ni 126.04(16) . . ?
C4 N Ni 126.02(16) . . ?
C2 C1 N 109.4(2) . . ?
C2 C1 C5 133.9(2) . . ?
N C1 C5 116.4(2) . . ?
C1 C2 C3 106.8(2) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C4 C3 C2 107.1(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 N 109.2(2) . . ?
C3 C4 C6 133.7(2) . . ?
N C4 C6 116.9(2) . . ?
C1 C5 P1 105.91(16) . . ?
C1 C5 H5A 110.6 . . ?
P1 C5 H5A 110.6 . . ?
C1 C5 H5B 110.6 . . ?
P1 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C4 C6 P2 105.94(16) . . ?
C4 C6 H6A 110.5 . . ?
P2 C6 H6A 110.5 . . ?
C4 C6 H6B 110.5 . . ?
P2 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 P1 118.79(18) . . ?
C12 C7 P1 122.1(2) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 P1 119.41(18) . . ?
C18 C13 P1 121.21(18) . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 119.9(2) . . ?
C24 C19 P2 122.02(18) . . ?
C20 C19 P2 117.97(19) . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.9(2) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 119.4(2) . . ?
C26 C25 P2 122.2(2) . . ?
C30 C25 P2 118.2(2) . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?

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
N Ni P1 C7 95.07(11) . . . . ?
P2 Ni P1 C7 79.25(15) . . . . ?
I Ni P1 C7 -90.13(9) . . . . ?
N Ni P1 C13 -135.80(12) . . . . ?
P2 Ni P1 C13 -151.62(14) . . . . ?
I Ni P1 C13 39.00(10) . . . . ?
N Ni P1 C5 -19.69(11) . . . . ?
P2 Ni P1 C5 -35.51(15) . . . . ?
I Ni P1 C5 155.11(9) . . . . ?
N Ni P2 C25 101.15(12) . . . . ?
P1 Ni P2 C25 116.95(14) . . . . ?
I Ni P2 C25 -73.70(10) . . . . ?
N Ni P2 C19 -131.24(11) . . . . ?
P1 Ni P2 C19 -115.44(14) . . . . ?
I Ni P2 C19 53.91(10) . . . . ?
N Ni P2 C6 -13.44(10) . . . . ?
P1 Ni P2 C6 2.36(16) . . . . ?
I Ni P2 C6 171.71(8) . . . . ?
P1 Ni N C1 15.05(18) . . . . ?
P2 Ni N C1 -168.61(19) . . . . ?
I Ni N C1 -65.2(7) . . . . ?
P1 Ni N C4 -172.26(19) . . . . ?
P2 Ni N C4 4.07(18) . . . . ?
I Ni N C4 107.5(6) . . . . ?
C4 N C1 C2 -0.2(3) . . . . ?
Ni N C1 C2 173.63(16) . . . . ?
C4 N C1 C5 -175.2(2) . . . . ?
Ni N C1 C5 -1.4(3) . . . . ?
N C1 C2 C3 0.1(3) . . . . ?
C5 C1 C2 C3 174.0(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 N -0.1(3) . . . . ?
C2 C3 C4 C6 174.7(3) . . . . ?
C1 N C4 C3 0.1(3) . . . . ?
Ni N C4 C3 -173.66(17) . . . . ?
C1 N C4 C6 -175.6(2) . . . . ?
Ni N C4 C6 10.6(3) . . . . ?
C2 C1 C5 P1 169.9(2) . . . . ?
N C1 C5 P1 -16.5(3) . . . . ?
C7 P1 C5 C1 -92.47(18) . . . . ?
C13 P1 C5 C1 154.78(16) . . . . ?
Ni P1 C5 C1 23.61(17) . . . . ?
C3 C4 C6 P2 164.6(2) . . . . ?
N C4 C6 P2 -20.9(3) . . . . ?
C25 P2 C6 C4 -96.67(18) . . . . ?
C19 P2 C6 C4 152.49(16) . . . . ?
Ni P2 C6 C4 20.93(17) . . . . ?
C13 P1 C7 C8 -75.1(2) . . . . ?
C5 P1 C7 C8 174.66(19) . . . . ?
Ni P1 C7 C8 63.5(2) . . . . ?
C13 P1 C7 C12 108.8(2) . . . . ?
C5 P1 C7 C12 -1.5(2) . . . . ?
Ni P1 C7 C12 -112.6(2) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
P1 C7 C8 C9 -176.1(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
P1 C7 C12 C11 176.1(2) . . . . ?
C7 P1 C13 C14 160.19(19) . . . . ?
C5 P1 C13 C14 -86.0(2) . . . . ?
Ni P1 C13 C14 29.8(2) . . . . ?
C7 P1 C13 C18 -24.9(2) . . . . ?
C5 P1 C13 C18 88.8(2) . . . . ?
Ni P1 C13 C18 -155.33(16) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
P1 C13 C14 C15 174.2(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
P1 C13 C18 C17 -175.2(2) . . . . ?
C25 P2 C19 C24 125.7(2) . . . . ?
C6 P2 C19 C24 -121.6(2) . . . . ?
Ni P2 C19 C24 -4.6(2) . . . . ?
C25 P2 C19 C20 -58.3(2) . . . . ?
C6 P2 C19 C20 54.3(2) . . . . ?
Ni P2 C19 C20 171.40(14) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
P2 C19 C20 C21 -176.94(18) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
P2 C19 C24 C23 177.22(19) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C19 P2 C25 C26 130.5(2) . . . . ?
C6 P2 C25 C26 20.0(2) . . . . ?
Ni P2 C25 C26 -91.7(2) . . . . ?
C19 P2 C25 C30 -54.5(2) . . . . ?
C6 P2 C25 C30 -165.01(19) . . . . ?
Ni P2 C25 C30 83.3(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
P2 C25 C26 C27 174.63(19) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 -0.6(4) . . . . ?
C26 C25 C30 C29 0.7(4) . . . . ?
P2 C25 C30 C29 -174.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.139

_diffrn_ambient_environment      'perfluoro polyether oil'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


data_complex_4
_database_code_depnum_ccdc_archive 'CCDC 901721'
#TrackingRef 'ga_ng18a-ga_ng16.cif'

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_audit_block_code                ga_ng16
_audit_block_refno               1383
_audit_update_record             'Tue Nov 29 14:18:32 CET 2011'

_audit_block_usercomment         ?


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.50 H63.50 N2 Ni2 P4'
_chemical_properties_physical    air-sensitive
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_diffrn_ambient_temperature      114.96(16)
_chemical_formula_weight         1180.03

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4842(2)
_cell_length_b                   14.87293(18)
_cell_length_c                   16.2602(3)
_cell_angle_alpha                65.4639(13)
_cell_angle_beta                 81.9493(13)
_cell_angle_gamma                72.1302(12)
_cell_volume                     2823.09(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    114.96(16)
_cell_measurement_reflns_used    70776
_cell_measurement_theta_min      3.1529
_cell_measurement_theta_max      32.4423
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1233
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Agilent SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 15.9241
_diffrn_reflns_number            133676
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.1529
_diffrn_reflns_theta_max         32.4423
_reflns_number_total             19493
_reflns_number_gt                17569
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.2393P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     dual
_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         19493
_refine_ls_number_parameters     714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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 0.727556(10) 0.387329(9) 0.795683(8) 0.01143(3) Uani 1 1 d . . .
Ni2 Ni 0.694376(9) 0.549360(9) 0.797737(8) 0.01112(3) Uani 1 1 d . . .
P1 P 0.640969(19) 0.662597(18) 0.863078(16) 0.01194(4) Uani 1 1 d . . .
P2 P 0.679663(18) 0.494407(18) 0.663035(16) 0.01106(4) Uani 1 1 d . . .
P3 P 0.856790(19) 0.484421(19) 0.825775(17) 0.01226(4) Uani 1 1 d . . .
P4 P 0.683297(19) 0.247865(18) 0.811991(17) 0.01294(5) Uani 1 1 d . . .
N2 N 0.54769(6) 0.56565(6) 0.79244(5) 0.01205(14) Uani 1 1 d . . .
N3 N 0.74652(6) 0.32318(6) 0.92416(5) 0.01340(14) Uani 1 1 d . . .
C1 C 0.48006(7) 0.60064(7) 0.85109(6) 0.01321(16) Uani 1 1 d . . .
C2 C 0.37870(8) 0.61224(8) 0.83379(7) 0.01741(18) Uani 1 1 d . . .
H2 H 0.3177 0.6353 0.8648 0.021 Uiso 1 1 calc R . .
C3 C 0.38370(8) 0.58281(8) 0.76028(7) 0.01707(18) Uani 1 1 d . . .
H3 H 0.3264 0.5828 0.7323 0.020 Uiso 1 1 calc R . .
C4 C 0.48818(7) 0.55413(7) 0.73702(6) 0.01255(15) Uani 1 1 d . . .
C5 C 0.52468(8) 0.62150(8) 0.91848(7) 0.01490(16) Uani 1 1 d . . .
H5A H 0.5438 0.5587 0.9745 0.018 Uiso 1 1 calc R . .
H5B H 0.4738 0.6763 0.9341 0.018 Uiso 1 1 calc R . .
C6 C 0.53742(7) 0.52192(7) 0.66108(6) 0.01314(16) Uani 1 1 d . . .
H6A H 0.5107 0.5775 0.6025 0.016 Uiso 1 1 calc R . .
H6B H 0.5189 0.4598 0.6675 0.016 Uiso 1 1 calc R . .
C7 C 0.59019(8) 0.79788(7) 0.78731(7) 0.01489(17) Uani 1 1 d . . .
C8 C 0.65834(9) 0.85729(8) 0.74033(8) 0.0209(2) Uani 1 1 d . . .
H8 H 0.7312 0.8278 0.7498 0.025 Uiso 1 1 calc R . .
C9 C 0.62166(10) 0.95859(9) 0.68005(8) 0.0245(2) Uani 1 1 d . . .
H9 H 0.6693 0.9981 0.6499 0.029 Uiso 1 1 calc R . .
C10 C 0.51625(10) 1.00224(9) 0.66375(9) 0.0269(2) Uani 1 1 d . . .
H10 H 0.4910 1.0715 0.6224 0.032 Uiso 1 1 calc R . .
C11 C 0.44790(10) 0.94384(10) 0.70845(11) 0.0353(3) Uani 1 1 d . . .
H11 H 0.3754 0.9732 0.6971 0.042 Uiso 1 1 calc R . .
C12 C 0.48399(9) 0.84233(9) 0.77008(9) 0.0274(2) Uani 1 1 d . . .
H12 H 0.4359 0.8034 0.8004 0.033 Uiso 1 1 calc R . .
C13 C 0.70500(8) 0.66767(7) 0.95290(7) 0.01459(16) Uani 1 1 d . . .
C14 C 0.78816(8) 0.71159(8) 0.93410(7) 0.01841(18) Uani 1 1 d . . .
H14 H 0.8134 0.7380 0.8737 0.022 Uiso 1 1 calc R . .
C15 C 0.83417(9) 0.71691(9) 1.00284(8) 0.0210(2) Uani 1 1 d . . .
H15 H 0.8888 0.7492 0.9887 0.025 Uiso 1 1 calc R . .
C16 C 0.80082(9) 0.67545(9) 1.09193(8) 0.0213(2) Uani 1 1 d . . .
H16 H 0.8322 0.6793 1.1387 0.026 Uiso 1 1 calc R . .
C17 C 0.72137(9) 0.62850(9) 1.11181(7) 0.0224(2) Uani 1 1 d . . .
H17 H 0.6995 0.5983 1.1728 0.027 Uiso 1 1 calc R . .
C18 C 0.67324(9) 0.62505(8) 1.04320(7) 0.01924(19) Uani 1 1 d . . .
H18 H 0.6181 0.5934 1.0579 0.023 Uiso 1 1 calc R . .
C19 C 0.73128(8) 0.44338(7) 0.57605(6) 0.01386(16) Uani 1 1 d . . .
C20 C 0.67982(9) 0.47999(9) 0.49497(7) 0.01987(19) Uani 1 1 d . . .
H20 H 0.6143 0.5305 0.4851 0.024 Uiso 1 1 calc R . .
C21 C 0.72341(10) 0.44336(11) 0.42853(8) 0.0286(2) Uani 1 1 d . . .
H21 H 0.6877 0.4688 0.3735 0.034 Uiso 1 1 calc R . .
C22 C 0.81935(10) 0.36945(11) 0.44222(9) 0.0309(3) Uani 1 1 d . . .
H22 H 0.8493 0.3445 0.3967 0.037 Uiso 1 1 calc R . .
C23 C 0.87100(9) 0.33245(10) 0.52267(9) 0.0280(2) Uani 1 1 d . . .
H23 H 0.9365 0.2819 0.5322 0.034 Uiso 1 1 calc R . .
C24 C 0.82747(8) 0.36890(9) 0.58988(8) 0.02020(19) Uani 1 1 d . . .
H24 H 0.8632 0.3431 0.6449 0.024 Uiso 1 1 calc R . .
C25 C 0.69977(8) 0.62339(7) 0.60226(6) 0.01337(16) Uani 1 1 d . . .
C26 C 0.79375(8) 0.63419(8) 0.55566(7) 0.01754(18) Uani 1 1 d . . .
H26 H 0.8474 0.5748 0.5567 0.021 Uiso 1 1 calc R . .
C27 C 0.80927(9) 0.73110(9) 0.50783(7) 0.0220(2) Uani 1 1 d . . .
H27 H 0.8737 0.7373 0.4771 0.026 Uiso 1 1 calc R . .
C28 C 0.73116(10) 0.81902(9) 0.50468(8) 0.0234(2) Uani 1 1 d . . .
H28 H 0.7417 0.8851 0.4714 0.028 Uiso 1 1 calc R . .
C29 C 0.63765(9) 0.80919(8) 0.55070(7) 0.0210(2) Uani 1 1 d . . .
H29 H 0.5841 0.8689 0.5489 0.025 Uiso 1 1 calc R . .
C30 C 0.62188(8) 0.71234(8) 0.59954(7) 0.01646(17) Uani 1 1 d . . .
H30 H 0.5579 0.7065 0.6312 0.020 Uiso 1 1 calc R . .
C31 C 0.81272(7) 0.32606(7) 0.97982(6) 0.01384(16) Uani 1 1 d . . .
C32 C 0.81513(8) 0.24566(8) 1.06368(7) 0.01621(17) Uani 1 1 d . . .
H32 H 0.8555 0.2294 1.1140 0.019 Uiso 1 1 calc R . .
C33 C 0.74567(8) 0.19226(8) 1.06009(7) 0.01703(18) Uani 1 1 d . . .
H33 H 0.7302 0.1338 1.1074 0.020 Uiso 1 1 calc R . .
C34 C 0.70511(8) 0.24226(7) 0.97414(6) 0.01455(16) Uani 1 1 d . . .
C35 C 0.86886(8) 0.40809(8) 0.94810(7) 0.01547(17) Uani 1 1 d . . .
H35A H 0.9435 0.3755 0.9632 0.019 Uiso 1 1 calc R . .
H35B H 0.8400 0.4543 0.9805 0.019 Uiso 1 1 calc R . .
C36 C 0.63011(8) 0.22285(8) 0.92804(7) 0.01675(17) Uani 1 1 d . . .
H36A H 0.5596 0.2697 0.9272 0.020 Uiso 1 1 calc R . .
H36B H 0.6262 0.1509 0.9591 0.020 Uiso 1 1 calc R . .
C37 C 0.95470(7) 0.40142(8) 0.77716(7) 0.01539(17) Uani 1 1 d . . .
C38 C 1.01057(9) 0.44428(9) 0.69834(7) 0.0210(2) Uani 1 1 d . . .
H38 H 0.9963 0.5169 0.6684 0.025 Uiso 1 1 calc R . .
C39 C 1.08703(9) 0.38125(10) 0.66347(8) 0.0256(2) Uani 1 1 d . . .
H39 H 1.1243 0.4112 0.6099 0.031 Uiso 1 1 calc R . .
C40 C 1.10884(9) 0.27542(10) 0.70653(9) 0.0256(2) Uani 1 1 d . . .
H40 H 1.1612 0.2327 0.6828 0.031 Uiso 1 1 calc R . .
C41 C 1.05395(9) 0.23203(9) 0.78438(9) 0.0254(2) Uani 1 1 d . . .
H41 H 1.0685 0.1594 0.8139 0.031 Uiso 1 1 calc R . .
C42 C 0.97747(8) 0.29458(9) 0.81953(8) 0.0211(2) Uani 1 1 d . . .
H42 H 0.9404 0.2640 0.8730 0.025 Uiso 1 1 calc R . .
C43 C 0.92567(7) 0.58181(8) 0.80172(7) 0.01479(16) Uani 1 1 d . . .
C44 C 0.89205(8) 0.67509(8) 0.72810(7) 0.01773(18) Uani 1 1 d . . .
H44 H 0.8317 0.6882 0.6964 0.021 Uiso 1 1 calc R . .
C45 C 0.94623(9) 0.74913(9) 0.70077(8) 0.0222(2) Uani 1 1 d . . .
H45 H 0.9230 0.8122 0.6504 0.027 Uiso 1 1 calc R . .
C46 C 1.03427(9) 0.73100(9) 0.74709(8) 0.0241(2) Uani 1 1 d . . .
H46 H 1.0711 0.7816 0.7287 0.029 Uiso 1 1 calc R . .
C47 C 1.06809(9) 0.63813(10) 0.82071(8) 0.0241(2) Uani 1 1 d . . .
H47 H 1.1283 0.6253 0.8524 0.029 Uiso 1 1 calc R . .
C48 C 1.01416(8) 0.56402(9) 0.84805(8) 0.01965(19) Uani 1 1 d . . .
H48 H 1.0376 0.5010 0.8985 0.024 Uiso 1 1 calc R . .
C49 C 0.77956(8) 0.12483(7) 0.82582(7) 0.01635(17) Uani 1 1 d . . .
C50 C 0.86308(9) 0.08948(9) 0.88386(8) 0.0236(2) Uani 1 1 d . . .
H50 H 0.8699 0.1300 0.9139 0.028 Uiso 1 1 calc R . .
C51 C 0.93633(9) -0.00480(9) 0.89790(9) 0.0281(2) Uani 1 1 d . . .
H51 H 0.9924 -0.0285 0.9379 0.034 Uiso 1 1 calc R . .
C52 C 0.92768(9) -0.06416(9) 0.85381(9) 0.0269(2) Uani 1 1 d . . .
H52 H 0.9780 -0.1282 0.8631 0.032 Uiso 1 1 calc R . .
C53 C 0.84570(10) -0.02996(9) 0.79643(10) 0.0294(3) Uani 1 1 d . . .
H53 H 0.8400 -0.0705 0.7659 0.035 Uiso 1 1 calc R . .
C54 C 0.77115(9) 0.06350(9) 0.78277(9) 0.0240(2) Uani 1 1 d . . .
H54 H 0.7143 0.0856 0.7440 0.029 Uiso 1 1 calc R . .
C55 C 0.58149(8) 0.25160(7) 0.74656(7) 0.01536(17) Uani 1 1 d . . .
C56 C 0.60125(9) 0.26354(8) 0.65605(7) 0.01797(18) Uani 1 1 d . . .
H56 H 0.6681 0.2677 0.6299 0.022 Uiso 1 1 calc R . .
C57 C 0.52378(9) 0.26938(8) 0.60434(8) 0.0211(2) Uani 1 1 d . . .
H57 H 0.5384 0.2762 0.5435 0.025 Uiso 1 1 calc R . .
C58 C 0.42515(9) 0.26533(9) 0.64131(8) 0.0240(2) Uani 1 1 d . . .
H58 H 0.3721 0.2701 0.6057 0.029 Uiso 1 1 calc R . .
C59 C 0.40461(9) 0.25427(10) 0.73020(9) 0.0261(2) Uani 1 1 d . . .
H59 H 0.3370 0.2522 0.7554 0.031 Uiso 1 1 calc R . .
C60 C 0.48264(9) 0.24617(9) 0.78322(8) 0.0211(2) Uani 1 1 d . . .
H60 H 0.4682 0.2369 0.8447 0.025 Uiso 1 1 calc R . .
C81 C 0.78214(10) 0.09216(10) 0.41093(9) 0.0290(2) Uani 1 1 d . . .
C82 C 0.78371(10) 0.09875(10) 0.32280(9) 0.0304(3) Uani 1 1 d . . .
H82 H 0.7319 0.1508 0.2818 0.036 Uiso 1 1 calc R . .
C83 C 0.85976(11) 0.03054(11) 0.29408(9) 0.0316(3) Uani 1 1 d . . .
H83 H 0.8590 0.0357 0.2339 0.038 Uiso 1 1 calc R . .
C84 C 0.93709(11) -0.04534(11) 0.35265(9) 0.0310(3) Uani 1 1 d . . .
H84 H 0.9890 -0.0924 0.3331 0.037 Uiso 1 1 calc R . .
C85 C 0.93737(10) -0.05140(10) 0.44006(9) 0.0302(3) Uani 1 1 d . . .
H85 H 0.9905 -0.1023 0.4804 0.036 Uiso 1 1 calc R . .
C86 C 0.86083(11) 0.01621(10) 0.46895(9) 0.0296(2) Uani 1 1 d . . .
H86 H 0.8618 0.0109 0.5291 0.036 Uiso 1 1 calc R . .
C87 C 0.69675(13) 0.16351(12) 0.44307(12) 0.0435(4) Uani 1 1 d . . .
H87A H 0.6736 0.2301 0.3925 0.065 Uiso 1 1 calc R . .
H87B H 0.7231 0.1731 0.4912 0.065 Uiso 1 1 calc R . .
H87C H 0.6380 0.1337 0.4665 0.065 Uiso 1 1 calc R . .
C91 C 0.40761(19) 0.03237(13) 0.95315(15) 0.0589(5) Uani 1 1 d . . .
C92 C 0.5030(2) -0.01795(13) 0.92368(14) 0.0590(6) Uani 1 1 d . . .
H92 H 0.5049 -0.0301 0.8705 0.071 Uiso 1 1 calc R . .
C93 C 0.40703(19) 0.04983(13) 1.03018(14) 0.0592(6) Uani 1 1 d . . .
H93 H 0.3437 0.0842 1.0512 0.071 Uiso 1 1 calc R . .
C94 C 0.3146(3) 0.0601(3) 0.9115(3) 0.0663(13) Uani 0.50 1 d P . .
H94A H 0.2722 0.0145 0.9496 0.099 Uiso 0.50 1 calc PR . .
H94B H 0.3281 0.0542 0.8529 0.099 Uiso 0.50 1 calc PR . .
H94C H 0.2772 0.1313 0.9024 0.099 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01388(6) 0.01013(5) 0.01025(5) -0.00422(4) -0.00172(4) -0.00229(4)
Ni2 0.01007(5) 0.01112(5) 0.01332(6) -0.00619(4) -0.00087(4) -0.00224(4)
P1 0.01250(10) 0.01177(10) 0.01302(10) -0.00620(8) -0.00046(8) -0.00339(8)
P2 0.01160(10) 0.01114(10) 0.01052(10) -0.00487(8) -0.00086(8) -0.00211(8)
P3 0.01109(10) 0.01337(10) 0.01328(10) -0.00649(8) -0.00122(8) -0.00252(8)
P4 0.01438(10) 0.01116(10) 0.01365(10) -0.00527(8) -0.00105(8) -0.00316(8)
N2 0.0113(3) 0.0130(3) 0.0130(3) -0.0065(3) 0.0000(3) -0.0030(3)
N3 0.0145(3) 0.0135(3) 0.0115(3) -0.0048(3) -0.0013(3) -0.0026(3)
C1 0.0139(4) 0.0138(4) 0.0134(4) -0.0065(3) 0.0013(3) -0.0050(3)
C2 0.0131(4) 0.0243(5) 0.0195(4) -0.0133(4) 0.0034(3) -0.0064(4)
C3 0.0127(4) 0.0238(5) 0.0193(4) -0.0125(4) 0.0009(3) -0.0061(4)
C4 0.0128(4) 0.0133(4) 0.0126(4) -0.0055(3) -0.0002(3) -0.0044(3)
C5 0.0155(4) 0.0181(4) 0.0144(4) -0.0087(3) 0.0020(3) -0.0069(3)
C6 0.0124(4) 0.0144(4) 0.0132(4) -0.0066(3) -0.0015(3) -0.0024(3)
C7 0.0162(4) 0.0127(4) 0.0170(4) -0.0070(3) -0.0024(3) -0.0030(3)
C8 0.0196(5) 0.0181(4) 0.0222(5) -0.0038(4) -0.0026(4) -0.0064(4)
C9 0.0302(6) 0.0181(5) 0.0244(5) -0.0033(4) -0.0052(4) -0.0106(4)
C10 0.0328(6) 0.0139(4) 0.0312(6) -0.0044(4) -0.0111(5) -0.0045(4)
C11 0.0234(6) 0.0185(5) 0.0534(9) -0.0034(5) -0.0134(6) -0.0009(4)
C12 0.0183(5) 0.0173(5) 0.0401(7) -0.0040(5) -0.0063(5) -0.0039(4)
C13 0.0149(4) 0.0138(4) 0.0163(4) -0.0079(3) -0.0026(3) -0.0017(3)
C14 0.0180(4) 0.0206(5) 0.0183(4) -0.0079(4) -0.0022(4) -0.0063(4)
C15 0.0188(5) 0.0227(5) 0.0245(5) -0.0104(4) -0.0054(4) -0.0061(4)
C16 0.0205(5) 0.0236(5) 0.0221(5) -0.0120(4) -0.0076(4) -0.0019(4)
C17 0.0251(5) 0.0276(5) 0.0162(5) -0.0098(4) -0.0022(4) -0.0071(4)
C18 0.0208(5) 0.0223(5) 0.0171(4) -0.0089(4) -0.0010(4) -0.0076(4)
C19 0.0153(4) 0.0146(4) 0.0139(4) -0.0076(3) 0.0012(3) -0.0049(3)
C20 0.0214(5) 0.0233(5) 0.0163(4) -0.0111(4) -0.0016(4) -0.0029(4)
C21 0.0321(6) 0.0396(7) 0.0214(5) -0.0205(5) 0.0005(4) -0.0083(5)
C22 0.0295(6) 0.0431(7) 0.0323(6) -0.0298(6) 0.0077(5) -0.0091(5)
C23 0.0192(5) 0.0341(6) 0.0375(7) -0.0257(5) 0.0046(4) -0.0022(4)
C24 0.0162(4) 0.0233(5) 0.0237(5) -0.0144(4) -0.0006(4) -0.0017(4)
C25 0.0165(4) 0.0136(4) 0.0107(4) -0.0044(3) -0.0017(3) -0.0049(3)
C26 0.0179(4) 0.0204(4) 0.0157(4) -0.0073(4) 0.0005(3) -0.0072(4)
C27 0.0243(5) 0.0271(5) 0.0178(5) -0.0069(4) 0.0017(4) -0.0149(4)
C28 0.0344(6) 0.0192(5) 0.0184(5) -0.0033(4) -0.0026(4) -0.0145(4)
C29 0.0295(5) 0.0142(4) 0.0187(5) -0.0051(4) -0.0032(4) -0.0057(4)
C30 0.0199(4) 0.0143(4) 0.0147(4) -0.0055(3) -0.0008(3) -0.0043(3)
C31 0.0130(4) 0.0150(4) 0.0129(4) -0.0065(3) -0.0015(3) -0.0011(3)
C32 0.0164(4) 0.0176(4) 0.0120(4) -0.0052(3) -0.0021(3) -0.0012(3)
C33 0.0186(4) 0.0170(4) 0.0125(4) -0.0040(3) 0.0003(3) -0.0037(3)
C34 0.0144(4) 0.0152(4) 0.0132(4) -0.0057(3) 0.0005(3) -0.0032(3)
C35 0.0164(4) 0.0169(4) 0.0136(4) -0.0061(3) -0.0034(3) -0.0037(3)
C36 0.0171(4) 0.0188(4) 0.0150(4) -0.0064(3) 0.0010(3) -0.0068(4)
C37 0.0117(4) 0.0196(4) 0.0179(4) -0.0108(4) -0.0009(3) -0.0033(3)
C38 0.0212(5) 0.0250(5) 0.0181(5) -0.0112(4) 0.0021(4) -0.0055(4)
C39 0.0234(5) 0.0339(6) 0.0230(5) -0.0169(5) 0.0064(4) -0.0075(5)
C40 0.0192(5) 0.0316(6) 0.0311(6) -0.0218(5) 0.0033(4) -0.0024(4)
C41 0.0210(5) 0.0231(5) 0.0343(6) -0.0173(5) 0.0027(4) -0.0019(4)
C42 0.0177(4) 0.0202(5) 0.0267(5) -0.0124(4) 0.0036(4) -0.0043(4)
C43 0.0133(4) 0.0172(4) 0.0169(4) -0.0096(3) 0.0011(3) -0.0050(3)
C44 0.0196(4) 0.0201(4) 0.0160(4) -0.0086(4) 0.0006(3) -0.0071(4)
C45 0.0286(5) 0.0218(5) 0.0188(5) -0.0085(4) 0.0045(4) -0.0120(4)
C46 0.0269(5) 0.0286(5) 0.0269(5) -0.0161(5) 0.0076(4) -0.0175(5)
C47 0.0197(5) 0.0310(6) 0.0306(6) -0.0178(5) -0.0001(4) -0.0114(4)
C48 0.0165(4) 0.0211(5) 0.0247(5) -0.0115(4) -0.0029(4) -0.0052(4)
C49 0.0153(4) 0.0123(4) 0.0202(4) -0.0059(3) 0.0014(3) -0.0036(3)
C50 0.0200(5) 0.0204(5) 0.0297(6) -0.0113(4) -0.0050(4) -0.0005(4)
C51 0.0201(5) 0.0228(5) 0.0351(6) -0.0094(5) -0.0049(4) 0.0019(4)
C52 0.0190(5) 0.0160(5) 0.0399(7) -0.0097(5) 0.0040(5) -0.0010(4)
C53 0.0252(5) 0.0201(5) 0.0473(8) -0.0200(5) -0.0005(5) -0.0026(4)
C54 0.0221(5) 0.0176(5) 0.0352(6) -0.0143(4) -0.0040(4) -0.0023(4)
C55 0.0179(4) 0.0119(4) 0.0173(4) -0.0061(3) -0.0027(3) -0.0040(3)
C56 0.0222(5) 0.0151(4) 0.0180(4) -0.0067(4) -0.0017(4) -0.0062(4)
C57 0.0289(5) 0.0166(4) 0.0188(5) -0.0067(4) -0.0053(4) -0.0061(4)
C58 0.0253(5) 0.0224(5) 0.0275(5) -0.0108(4) -0.0091(4) -0.0057(4)
C59 0.0197(5) 0.0331(6) 0.0308(6) -0.0157(5) -0.0023(4) -0.0093(4)
C60 0.0194(5) 0.0255(5) 0.0221(5) -0.0116(4) -0.0004(4) -0.0080(4)
C81 0.0285(6) 0.0234(5) 0.0325(6) -0.0040(5) 0.0006(5) -0.0142(5)
C82 0.0267(6) 0.0288(6) 0.0297(6) 0.0003(5) -0.0067(5) -0.0134(5)
C83 0.0323(6) 0.0377(7) 0.0235(6) -0.0051(5) -0.0029(5) -0.0168(5)
C84 0.0276(6) 0.0317(6) 0.0305(6) -0.0072(5) 0.0002(5) -0.0114(5)
C85 0.0270(6) 0.0298(6) 0.0286(6) -0.0029(5) -0.0071(5) -0.0101(5)
C86 0.0344(6) 0.0288(6) 0.0253(6) -0.0047(5) -0.0037(5) -0.0153(5)
C87 0.0439(8) 0.0299(7) 0.0486(9) -0.0103(6) 0.0064(7) -0.0097(6)
C91 0.0780(14) 0.0284(7) 0.0627(12) -0.0107(8) 0.0221(10) -0.0249(8)
C92 0.0929(16) 0.0298(8) 0.0498(10) -0.0165(7) 0.0306(11) -0.0236(9)
C93 0.0807(14) 0.0306(8) 0.0575(11) -0.0164(8) 0.0351(11) -0.0207(9)
C94 0.063(3) 0.0238(14) 0.090(3) -0.0069(17) 0.013(2) -0.0098(15)

_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 N3 1.9194(8) . ?
Ni1 P2 2.1240(3) . ?
Ni1 P4 2.2333(3) . ?
Ni1 Ni2 2.32589(17) . ?
Ni1 P3 2.7805(3) . ?
Ni2 N2 1.9273(8) . ?
Ni2 P3 2.1337(3) . ?
Ni2 P1 2.2386(3) . ?
Ni2 P2 2.6856(3) . ?
P1 C7 1.8350(10) . ?
P1 C13 1.8355(10) . ?
P1 C5 1.8382(10) . ?
P2 C19 1.8309(10) . ?
P2 C6 1.8363(10) . ?
P2 C25 1.8439(10) . ?
P3 C43 1.8350(10) . ?
P3 C35 1.8367(10) . ?
P3 C37 1.8466(10) . ?
P4 C55 1.8255(10) . ?
P4 C49 1.8348(10) . ?
P4 C36 1.8479(10) . ?
N2 C1 1.3744(12) . ?
N2 C4 1.3786(12) . ?
N3 C34 1.3761(13) . ?
N3 C31 1.3783(12) . ?
C1 C2 1.3783(13) . ?
C1 C5 1.4969(13) . ?
C2 C3 1.4209(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.3877(13) . ?
C3 H3 0.9500 . ?
C4 C6 1.5039(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.3943(15) . ?
C7 C8 1.3963(14) . ?
C8 C9 1.3883(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.3815(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3825(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3962(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.3994(14) . ?
C13 C14 1.4019(14) . ?
C14 C15 1.3923(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.3880(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3837(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3926(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3944(14) . ?
C19 C24 1.3975(14) . ?
C20 C21 1.3870(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.3915(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.3861(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3962(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.4002(14) . ?
C25 C30 1.4025(14) . ?
C26 C27 1.3910(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.3913(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3889(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3933(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.3873(13) . ?
C31 C35 1.5042(14) . ?
C32 C33 1.4218(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.3807(13) . ?
C33 H33 0.9500 . ?
C34 C36 1.4965(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.3945(15) . ?
C37 C38 1.4007(15) . ?
C38 C39 1.3958(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.3829(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.3852(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.3941(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.3964(14) . ?
C43 C48 1.3978(14) . ?
C44 C45 1.3928(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.3909(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.3935(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.3913(15) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.3967(15) . ?
C49 C50 1.3991(15) . ?
C50 C51 1.3933(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.3855(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.3787(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.3931(16) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.3936(15) . ?
C55 C56 1.4039(14) . ?
C56 C57 1.3911(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.3888(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.3825(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.3982(15) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C81 C82 1.393(2) . ?
C81 C86 1.3971(18) . ?
C81 C87 1.506(2) . ?
C82 C83 1.386(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.3897(19) . ?
C83 H83 0.9500 . ?
C84 C85 1.3869(19) . ?
C84 H84 0.9500 . ?
C85 C86 1.384(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C91 C94 1.374(5) . ?
C91 C93 1.379(3) . ?
C91 C92 1.407(3) . ?
C92 C93 1.366(3) 2_657 ?
C92 H92 0.9500 . ?
C93 C92 1.366(3) 2_657 ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
N3 Ni1 P2 163.37(3) . . ?
N3 Ni1 P4 85.68(3) . . ?
P2 Ni1 P4 104.416(10) . . ?
N3 Ni1 Ni2 90.98(3) . . ?
P2 Ni1 Ni2 74.089(8) . . ?
P4 Ni1 Ni2 153.837(9) . . ?
N3 Ni1 P3 76.13(3) . . ?
P2 Ni1 P3 98.334(9) . . ?
P4 Ni1 P3 152.695(10) . . ?
Ni2 Ni1 P3 48.394(6) . . ?
N2 Ni2 P3 162.79(3) . . ?
N2 Ni2 P1 84.33(2) . . ?
P3 Ni2 P1 104.570(10) . . ?
N2 Ni2 Ni1 88.51(2) . . ?
P3 Ni2 Ni1 77.010(8) . . ?
P1 Ni2 Ni1 153.736(9) . . ?
N2 Ni2 P2 75.66(2) . . ?
P3 Ni2 P2 101.014(9) . . ?
P1 Ni2 P2 149.566(10) . . ?
Ni1 Ni2 P2 49.516(6) . . ?
C7 P1 C13 104.24(4) . . ?
C7 P1 C5 104.71(5) . . ?
C13 P1 C5 104.36(5) . . ?
C7 P1 Ni2 116.34(3) . . ?
C13 P1 Ni2 127.87(3) . . ?
C5 P1 Ni2 95.83(3) . . ?
C19 P2 C6 105.88(4) . . ?
C19 P2 C25 98.32(4) . . ?
C6 P2 C25 102.41(4) . . ?
C19 P2 Ni1 113.41(3) . . ?
C6 P2 Ni1 106.92(3) . . ?
C25 P2 Ni1 127.78(3) . . ?
C19 P2 Ni2 154.76(3) . . ?
C6 P2 Ni2 99.33(3) . . ?
C25 P2 Ni2 77.08(3) . . ?
Ni1 P2 Ni2 56.395(7) . . ?
C43 P3 C35 105.34(5) . . ?
C43 P3 C37 97.94(4) . . ?
C35 P3 C37 103.21(5) . . ?
C43 P3 Ni2 112.93(3) . . ?
C35 P3 Ni2 107.16(3) . . ?
C37 P3 Ni2 128.03(3) . . ?
C43 P3 Ni1 158.07(3) . . ?
C35 P3 Ni1 96.08(3) . . ?
C37 P3 Ni1 81.36(3) . . ?
Ni2 P3 Ni1 54.596(7) . . ?
C55 P4 C49 102.99(5) . . ?
C55 P4 C36 106.31(5) . . ?
C49 P4 C36 102.25(5) . . ?
C55 P4 Ni1 123.43(3) . . ?
C49 P4 Ni1 122.87(3) . . ?
C36 P4 Ni1 95.20(3) . . ?
C1 N2 C4 106.92(8) . . ?
C1 N2 Ni2 119.10(6) . . ?
C4 N2 Ni2 133.90(7) . . ?
C34 N3 C31 107.12(8) . . ?
C34 N3 Ni1 118.79(7) . . ?
C31 N3 Ni1 132.65(7) . . ?
N2 C1 C2 110.47(8) . . ?
N2 C1 C5 118.04(8) . . ?
C2 C1 C5 131.47(9) . . ?
C1 C2 C3 106.22(9) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 107.01(8) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N2 C4 C3 109.37(8) . . ?
N2 C4 C6 120.98(8) . . ?
C3 C4 C6 129.51(8) . . ?
C1 C5 P1 105.49(6) . . ?
C1 C5 H5A 110.6 . . ?
P1 C5 H5A 110.6 . . ?
C1 C5 H5B 110.6 . . ?
P1 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C4 C6 P2 109.89(6) . . ?
C4 C6 H6A 109.7 . . ?
P2 C6 H6A 109.7 . . ?
C4 C6 H6B 109.7 . . ?
P2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C12 C7 C8 118.03(10) . . ?
C12 C7 P1 121.44(8) . . ?
C8 C7 P1 120.38(8) . . ?
C9 C8 C7 121.24(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.33(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.13(11) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.91(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.32(11) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 117.96(9) . . ?
C18 C13 P1 120.41(8) . . ?
C14 C13 P1 121.61(8) . . ?
C15 C14 C13 120.80(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.47(10) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.27(10) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.61(10) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.82(10) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 119.21(9) . . ?
C20 C19 P2 121.95(8) . . ?
C24 C19 P2 118.77(7) . . ?
C21 C20 C19 120.60(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.15(11) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.66(11) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.47(11) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.91(10) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 118.53(9) . . ?
C26 C25 P2 119.88(7) . . ?
C30 C25 P2 121.58(7) . . ?
C27 C26 C25 120.59(10) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.51(10) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.38(10) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.47(10) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.51(10) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
N3 C31 C32 109.38(9) . . ?
N3 C31 C35 121.59(8) . . ?
C32 C31 C35 129.02(9) . . ?
C31 C32 C33 106.96(9) . . ?
C31 C32 H32 126.5 . . ?
C33 C32 H32 126.5 . . ?
C34 C33 C32 106.38(9) . . ?
C34 C33 H33 126.8 . . ?
C32 C33 H33 126.8 . . ?
N3 C34 C33 110.14(9) . . ?
N3 C34 C36 117.36(8) . . ?
C33 C34 C36 132.47(9) . . ?
C31 C35 P3 112.13(7) . . ?
C31 C35 H35A 109.2 . . ?
P3 C35 H35A 109.2 . . ?
C31 C35 H35B 109.2 . . ?
P3 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C34 C36 P4 104.78(7) . . ?
C34 C36 H36A 110.8 . . ?
P4 C36 H36A 110.8 . . ?
C34 C36 H36B 110.8 . . ?
P4 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C42 C37 C38 118.31(9) . . ?
C42 C37 P3 120.94(8) . . ?
C38 C37 P3 120.71(8) . . ?
C39 C38 C37 120.58(11) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.34(11) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.67(10) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.26(11) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.84(11) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 119.04(9) . . ?
C44 C43 P3 117.27(7) . . ?
C48 C43 P3 123.46(8) . . ?
C45 C44 C43 120.55(10) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.17(11) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.54(10) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.38(10) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.31(10) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C54 C49 C50 118.61(10) . . ?
C54 C49 P4 122.60(8) . . ?
C50 C49 P4 118.76(8) . . ?
C51 C50 C49 120.46(11) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.26(11) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 119.72(11) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.59(11) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 120.36(11) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C60 C55 C56 118.57(9) . . ?
C60 C55 P4 121.68(8) . . ?
C56 C55 P4 119.72(8) . . ?
C57 C56 C55 120.58(10) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 120.27(10) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 119.64(10) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.46(11) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.45(11) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C82 C81 C86 118.05(13) . . ?
C82 C81 C87 120.83(13) . . ?
C86 C81 C87 121.11(13) . . ?
C83 C82 C81 120.98(12) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 120.46(13) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 119.03(13) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C86 C85 C84 120.47(12) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C81 120.99(13) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C94 C91 C93 118.7(3) . . ?
C94 C91 C92 123.1(3) . . ?
C93 C91 C92 118.1(2) . . ?
C93 C92 C91 121.5(2) 2_657 . ?
C93 C92 H92 119.2 2_657 . ?
C91 C92 H92 119.2 . . ?
C92 C93 C91 120.32(19) 2_657 . ?
C92 C93 H93 119.8 2_657 . ?
C91 C93 H93 119.8 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
N3 Ni1 Ni2 N2 -100.25(3) . . . . ?
P2 Ni1 Ni2 N2 72.33(3) . . . . ?
P4 Ni1 Ni2 N2 -18.07(3) . . . . ?
P3 Ni1 Ni2 N2 -170.63(3) . . . . ?
N3 Ni1 Ni2 P3 70.38(3) . . . . ?
P2 Ni1 Ni2 P3 -117.046(11) . . . . ?
P4 Ni1 Ni2 P3 152.56(2) . . . . ?
N3 Ni1 Ni2 P1 -26.28(3) . . . . ?
P2 Ni1 Ni2 P1 146.30(2) . . . . ?
P4 Ni1 Ni2 P1 55.90(3) . . . . ?
P3 Ni1 Ni2 P1 -96.66(2) . . . . ?
N3 Ni1 Ni2 P2 -172.57(3) . . . . ?
P4 Ni1 Ni2 P2 -90.39(2) . . . . ?
P3 Ni1 Ni2 P2 117.046(11) . . . . ?
N2 Ni2 P1 C7 -77.66(4) . . . . ?
P3 Ni2 P1 C7 117.32(4) . . . . ?
Ni1 Ni2 P1 C7 -152.57(4) . . . . ?
P2 Ni2 P1 C7 -28.99(4) . . . . ?
N2 Ni2 P1 C13 145.21(5) . . . . ?
P3 Ni2 P1 C13 -19.81(4) . . . . ?
Ni1 Ni2 P1 C13 70.30(5) . . . . ?
P2 Ni2 P1 C13 -166.12(4) . . . . ?
N2 Ni2 P1 C5 31.93(4) . . . . ?
P3 Ni2 P1 C5 -133.09(3) . . . . ?
Ni1 Ni2 P1 C5 -42.98(4) . . . . ?
P2 Ni2 P1 C5 80.60(4) . . . . ?
N3 Ni1 P2 C19 -179.56(10) . . . . ?
P4 Ni1 P2 C19 -53.48(4) . . . . ?
Ni2 Ni1 P2 C19 153.60(4) . . . . ?
P3 Ni1 P2 C19 111.30(3) . . . . ?
N3 Ni1 P2 C6 -63.24(10) . . . . ?
P4 Ni1 P2 C6 62.84(3) . . . . ?
Ni2 Ni1 P2 C6 -90.08(3) . . . . ?
P3 Ni1 P2 C6 -132.38(3) . . . . ?
N3 Ni1 P2 C25 58.10(10) . . . . ?
P4 Ni1 P2 C25 -175.82(4) . . . . ?
Ni2 Ni1 P2 C25 31.26(4) . . . . ?
P3 Ni1 P2 C25 -11.04(4) . . . . ?
N3 Ni1 P2 Ni2 26.84(9) . . . . ?
P4 Ni1 P2 Ni2 152.919(10) . . . . ?
P3 Ni1 P2 Ni2 -42.305(7) . . . . ?
N2 Ni2 P2 C19 -173.63(8) . . . . ?
P3 Ni2 P2 C19 -10.94(8) . . . . ?
P1 Ni2 P2 C19 135.91(8) . . . . ?
Ni1 Ni2 P2 C19 -73.09(8) . . . . ?
N2 Ni2 P2 C6 3.64(4) . . . . ?
P3 Ni2 P2 C6 166.33(3) . . . . ?
P1 Ni2 P2 C6 -46.83(4) . . . . ?
Ni1 Ni2 P2 C6 104.18(3) . . . . ?
N2 Ni2 P2 C25 104.34(4) . . . . ?
P3 Ni2 P2 C25 -92.97(3) . . . . ?
P1 Ni2 P2 C25 53.88(4) . . . . ?
Ni1 Ni2 P2 C25 -155.11(3) . . . . ?
N2 Ni2 P2 Ni1 -100.54(3) . . . . ?
P3 Ni2 P2 Ni1 62.146(10) . . . . ?
P1 Ni2 P2 Ni1 -151.006(19) . . . . ?
N2 Ni2 P3 C43 -167.38(9) . . . . ?
P1 Ni2 P3 C43 -47.77(4) . . . . ?
Ni1 Ni2 P3 C43 159.23(4) . . . . ?
P2 Ni2 P3 C43 115.59(4) . . . . ?
N2 Ni2 P3 C35 -51.83(9) . . . . ?
P1 Ni2 P3 C35 67.78(3) . . . . ?
Ni1 Ni2 P3 C35 -85.21(3) . . . . ?
P2 Ni2 P3 C35 -128.85(3) . . . . ?
N2 Ni2 P3 C37 71.21(10) . . . . ?
P1 Ni2 P3 C37 -169.19(4) . . . . ?
Ni1 Ni2 P3 C37 37.82(4) . . . . ?
P2 Ni2 P3 C37 -5.82(4) . . . . ?
N2 Ni2 P3 Ni1 33.39(8) . . . . ?
P1 Ni2 P3 Ni1 152.991(10) . . . . ?
P2 Ni2 P3 Ni1 -43.640(7) . . . . ?
N3 Ni1 P3 C43 -165.00(9) . . . . ?
P2 Ni1 P3 C43 -0.99(9) . . . . ?
P4 Ni1 P3 C43 145.34(9) . . . . ?
Ni2 Ni1 P3 C43 -60.95(9) . . . . ?
N3 Ni1 P3 C35 2.71(4) . . . . ?
P2 Ni1 P3 C35 166.71(3) . . . . ?
P4 Ni1 P3 C35 -46.95(4) . . . . ?
Ni2 Ni1 P3 C35 106.76(3) . . . . ?
N3 Ni1 P3 C37 105.19(4) . . . . ?
P2 Ni1 P3 C37 -90.80(3) . . . . ?
P4 Ni1 P3 C37 55.53(4) . . . . ?
Ni2 Ni1 P3 C37 -150.76(3) . . . . ?
N3 Ni1 P3 Ni2 -104.05(3) . . . . ?
P2 Ni1 P3 Ni2 59.959(10) . . . . ?
P4 Ni1 P3 Ni2 -153.71(2) . . . . ?
N3 Ni1 P4 C55 143.22(5) . . . . ?
P2 Ni1 P4 C55 -23.37(4) . . . . ?
Ni2 Ni1 P4 C55 59.82(5) . . . . ?
P3 Ni1 P4 C55 -168.87(4) . . . . ?
N3 Ni1 P4 C49 -78.44(5) . . . . ?
P2 Ni1 P4 C49 114.98(4) . . . . ?
Ni2 Ni1 P4 C49 -161.84(4) . . . . ?
P3 Ni1 P4 C49 -30.52(5) . . . . ?
N3 Ni1 P4 C36 29.77(4) . . . . ?
P2 Ni1 P4 C36 -136.81(3) . . . . ?
Ni2 Ni1 P4 C36 -53.63(4) . . . . ?
P3 Ni1 P4 C36 77.68(4) . . . . ?
P3 Ni2 N2 C1 100.05(10) . . . . ?
P1 Ni2 N2 C1 -22.21(7) . . . . ?
Ni1 Ni2 N2 C1 132.49(7) . . . . ?
P2 Ni2 N2 C1 -179.09(7) . . . . ?
P3 Ni2 N2 C4 -83.63(13) . . . . ?
P1 Ni2 N2 C4 154.11(9) . . . . ?
Ni1 Ni2 N2 C4 -51.19(9) . . . . ?
P2 Ni2 N2 C4 -2.77(8) . . . . ?
P2 Ni1 N3 C34 112.80(10) . . . . ?
P4 Ni1 N3 C34 -15.49(7) . . . . ?
Ni2 Ni1 N3 C34 138.53(7) . . . . ?
P3 Ni1 N3 C34 -174.96(7) . . . . ?
P2 Ni1 N3 C31 -82.89(13) . . . . ?
P4 Ni1 N3 C31 148.83(9) . . . . ?
Ni2 Ni1 N3 C31 -57.15(9) . . . . ?
P3 Ni1 N3 C31 -10.64(8) . . . . ?
C4 N2 C1 C2 -0.37(11) . . . . ?
Ni2 N2 C1 C2 176.85(7) . . . . ?
C4 N2 C1 C5 -179.02(8) . . . . ?
Ni2 N2 C1 C5 -1.79(11) . . . . ?
N2 C1 C2 C3 -0.01(12) . . . . ?
C5 C1 C2 C3 178.40(10) . . . . ?
C1 C2 C3 C4 0.38(12) . . . . ?
C1 N2 C4 C3 0.62(11) . . . . ?
Ni2 N2 C4 C3 -176.02(7) . . . . ?
C1 N2 C4 C6 176.78(8) . . . . ?
Ni2 N2 C4 C6 0.15(14) . . . . ?
C2 C3 C4 N2 -0.62(12) . . . . ?
C2 C3 C4 C6 -176.36(10) . . . . ?
N2 C1 C5 P1 31.27(10) . . . . ?
C2 C1 C5 P1 -147.04(10) . . . . ?
C7 P1 C5 C1 79.43(7) . . . . ?
C13 P1 C5 C1 -171.31(6) . . . . ?
Ni2 P1 C5 C1 -39.77(6) . . . . ?
N2 C4 C6 P2 3.95(11) . . . . ?
C3 C4 C6 P2 179.26(9) . . . . ?
C19 P2 C6 C4 174.18(6) . . . . ?
C25 P2 C6 C4 -83.32(7) . . . . ?
Ni1 P2 C6 C4 52.96(7) . . . . ?
Ni2 P2 C6 C4 -4.61(7) . . . . ?
C13 P1 C7 C12 -120.06(10) . . . . ?
C5 P1 C7 C12 -10.72(11) . . . . ?
Ni2 P1 C7 C12 93.58(10) . . . . ?
C13 P1 C7 C8 64.40(9) . . . . ?
C5 P1 C7 C8 173.73(8) . . . . ?
Ni2 P1 C7 C8 -81.96(9) . . . . ?
C12 C7 C8 C9 1.78(17) . . . . ?
P1 C7 C8 C9 177.48(9) . . . . ?
C7 C8 C9 C10 -1.45(18) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C8 C7 C12 C11 -0.93(19) . . . . ?
P1 C7 C12 C11 -176.57(11) . . . . ?
C10 C11 C12 C7 -0.3(2) . . . . ?
C7 P1 C13 C18 121.39(9) . . . . ?
C5 P1 C13 C18 11.80(9) . . . . ?
Ni2 P1 C13 C18 -97.58(8) . . . . ?
C7 P1 C13 C14 -60.16(9) . . . . ?
C5 P1 C13 C14 -169.75(8) . . . . ?
Ni2 P1 C13 C14 80.87(9) . . . . ?
C18 C13 C14 C15 -3.03(15) . . . . ?
P1 C13 C14 C15 178.48(8) . . . . ?
C13 C14 C15 C16 2.28(17) . . . . ?
C14 C15 C16 C17 0.13(17) . . . . ?
C15 C16 C17 C18 -1.69(17) . . . . ?
C16 C17 C18 C13 0.87(17) . . . . ?
C14 C13 C18 C17 1.48(16) . . . . ?
P1 C13 C18 C17 179.98(9) . . . . ?
C6 P2 C19 C20 36.27(10) . . . . ?
C25 P2 C19 C20 -69.24(9) . . . . ?
Ni1 P2 C19 C20 153.20(8) . . . . ?
Ni2 P2 C19 C20 -146.54(7) . . . . ?
C6 P2 C19 C24 -146.72(8) . . . . ?
C25 P2 C19 C24 107.77(9) . . . . ?
Ni1 P2 C19 C24 -29.78(9) . . . . ?
Ni2 P2 C19 C24 30.48(14) . . . . ?
C24 C19 C20 C21 -0.18(17) . . . . ?
P2 C19 C20 C21 176.82(9) . . . . ?
C19 C20 C21 C22 -0.04(19) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C19 -0.16(19) . . . . ?
C20 C19 C24 C23 0.28(16) . . . . ?
P2 C19 C24 C23 -176.82(9) . . . . ?
C19 P2 C25 C26 -44.26(9) . . . . ?
C6 P2 C25 C26 -152.64(8) . . . . ?
Ni1 P2 C25 C26 84.15(8) . . . . ?
Ni2 P2 C25 C26 110.47(8) . . . . ?
C19 P2 C25 C30 134.24(8) . . . . ?
C6 P2 C25 C30 25.86(9) . . . . ?
Ni1 P2 C25 C30 -97.35(8) . . . . ?
Ni2 P2 C25 C30 -71.03(8) . . . . ?
C30 C25 C26 C27 0.02(15) . . . . ?
P2 C25 C26 C27 178.57(8) . . . . ?
C25 C26 C27 C28 -0.72(16) . . . . ?
C26 C27 C28 C29 0.74(17) . . . . ?
C27 C28 C29 C30 -0.08(17) . . . . ?
C28 C29 C30 C25 -0.61(16) . . . . ?
C26 C25 C30 C29 0.64(14) . . . . ?
P2 C25 C30 C29 -177.88(8) . . . . ?
C34 N3 C31 C32 1.58(11) . . . . ?
Ni1 N3 C31 C32 -164.06(7) . . . . ?
C34 N3 C31 C35 -177.67(8) . . . . ?
Ni1 N3 C31 C35 16.68(14) . . . . ?
N3 C31 C32 C33 -1.26(11) . . . . ?
C35 C31 C32 C33 177.92(9) . . . . ?
C31 C32 C33 C34 0.44(11) . . . . ?
C31 N3 C34 C33 -1.31(11) . . . . ?
Ni1 N3 C34 C33 166.68(7) . . . . ?
C31 N3 C34 C36 -179.87(8) . . . . ?
Ni1 N3 C34 C36 -11.88(11) . . . . ?
C32 C33 C34 N3 0.54(11) . . . . ?
C32 C33 C34 C36 178.80(10) . . . . ?
N3 C31 C35 P3 -10.26(12) . . . . ?
C32 C31 C35 P3 170.65(9) . . . . ?
C43 P3 C35 C31 178.04(7) . . . . ?
C37 P3 C35 C31 -79.75(8) . . . . ?
Ni2 P3 C35 C31 57.54(7) . . . . ?
Ni1 P3 C35 C31 2.77(7) . . . . ?
N3 C34 C36 P4 38.43(10) . . . . ?
C33 C34 C36 P4 -139.74(10) . . . . ?
C55 P4 C36 C34 -168.41(6) . . . . ?
C49 P4 C36 C34 83.94(7) . . . . ?
Ni1 P4 C36 C34 -41.33(7) . . . . ?
C43 P3 C37 C42 140.43(9) . . . . ?
C35 P3 C37 C42 32.54(9) . . . . ?
Ni2 P3 C37 C42 -92.09(9) . . . . ?
Ni1 P3 C37 C42 -61.72(8) . . . . ?
C43 P3 C37 C38 -37.36(9) . . . . ?
C35 P3 C37 C38 -145.24(8) . . . . ?
Ni2 P3 C37 C38 90.12(9) . . . . ?
Ni1 P3 C37 C38 120.49(8) . . . . ?
C42 C37 C38 C39 -0.04(16) . . . . ?
P3 C37 C38 C39 177.81(9) . . . . ?
C37 C38 C39 C40 -0.18(18) . . . . ?
C38 C39 C40 C41 0.38(18) . . . . ?
C39 C40 C41 C42 -0.35(19) . . . . ?
C40 C41 C42 C37 0.13(18) . . . . ?
C38 C37 C42 C41 0.06(16) . . . . ?
P3 C37 C42 C41 -177.78(9) . . . . ?
C35 P3 C43 C44 -151.67(8) . . . . ?
C37 P3 C43 C44 102.22(8) . . . . ?
Ni2 P3 C43 C44 -35.03(9) . . . . ?
Ni1 P3 C43 C44 15.65(15) . . . . ?
C35 P3 C43 C48 33.90(10) . . . . ?
C37 P3 C43 C48 -72.21(9) . . . . ?
Ni2 P3 C43 C48 150.53(8) . . . . ?
Ni1 P3 C43 C48 -158.78(7) . . . . ?
C48 C43 C44 C45 0.42(15) . . . . ?
P3 C43 C44 C45 -174.27(8) . . . . ?
C43 C44 C45 C46 -0.40(16) . . . . ?
C44 C45 C46 C47 0.28(17) . . . . ?
C45 C46 C47 C48 -0.21(17) . . . . ?
C46 C47 C48 C43 0.24(17) . . . . ?
C44 C43 C48 C47 -0.34(16) . . . . ?
P3 C43 C48 C47 174.00(8) . . . . ?
C55 P4 C49 C54 6.61(11) . . . . ?
C36 P4 C49 C54 116.78(10) . . . . ?
Ni1 P4 C49 C54 -138.70(8) . . . . ?
C55 P4 C49 C50 -171.44(9) . . . . ?
C36 P4 C49 C50 -61.26(10) . . . . ?
Ni1 P4 C49 C50 43.26(10) . . . . ?
C54 C49 C50 C51 0.25(18) . . . . ?
P4 C49 C50 C51 178.38(10) . . . . ?
C49 C50 C51 C52 0.59(19) . . . . ?
C50 C51 C52 C53 -0.5(2) . . . . ?
C51 C52 C53 C54 -0.4(2) . . . . ?
C52 C53 C54 C49 1.2(2) . . . . ?
C50 C49 C54 C53 -1.13(18) . . . . ?
P4 C49 C54 C53 -179.18(10) . . . . ?
C49 P4 C55 C60 112.88(9) . . . . ?
C36 P4 C55 C60 5.76(10) . . . . ?
Ni1 P4 C55 C60 -102.07(9) . . . . ?
C49 P4 C55 C56 -69.20(9) . . . . ?
C36 P4 C55 C56 -176.32(8) . . . . ?
Ni1 P4 C55 C56 75.85(9) . . . . ?
C60 C55 C56 C57 -0.25(15) . . . . ?
P4 C55 C56 C57 -178.24(8) . . . . ?
C55 C56 C57 C58 1.17(16) . . . . ?
C56 C57 C58 C59 -0.73(17) . . . . ?
C57 C58 C59 C60 -0.62(18) . . . . ?
C56 C55 C60 C59 -1.09(16) . . . . ?
P4 C55 C60 C59 176.85(9) . . . . ?
C58 C59 C60 C55 1.54(18) . . . . ?
C86 C81 C82 C83 1.39(18) . . . . ?
C87 C81 C82 C83 -177.37(13) . . . . ?
C81 C82 C83 C84 -0.8(2) . . . . ?
C82 C83 C84 C85 -0.4(2) . . . . ?
C83 C84 C85 C86 0.9(2) . . . . ?
C84 C85 C86 C81 -0.34(19) . . . . ?
C82 C81 C86 C85 -0.83(18) . . . . ?
C87 C81 C86 C85 177.93(13) . . . . ?
C94 C91 C92 C93 -176.1(2) . . . 2_657 ?
C93 C91 C92 C93 0.5(3) . . . 2_657 ?
C94 C91 C93 C92 176.2(2) . . . 2_657 ?
C92 C91 C93 C92 -0.5(3) . . . 2_657 ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        30.44
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.055
_audit_creation_date             
;
'Tue Nov 29 11:31:20 2011'
;
_cell_oxdiff_length_a            13.4842(2)
_cell_oxdiff_length_b            14.87293(18)
_cell_oxdiff_length_c            16.2602(3)
_cell_oxdiff_angle_alpha         65.4639(13)
_cell_oxdiff_angle_beta          81.9493(13)
_cell_oxdiff_angle_gamma         72.1302(12)
_cell_oxdiff_volume              2823.08(7)
_cell_oxdiff_measurement_reflns_used 70776
_diffrn_orient_matrix_UB_11      0.0526497000
_diffrn_orient_matrix_UB_12      0.0012739000
_diffrn_orient_matrix_UB_13      -0.0038519000
_diffrn_orient_matrix_UB_21      -0.0072770000
_diffrn_orient_matrix_UB_22      0.0133302000
_diffrn_orient_matrix_UB_23      0.0379805000
_diffrn_orient_matrix_UB_31      0.0151773000
_diffrn_orient_matrix_UB_32      -0.0528756000
_diffrn_orient_matrix_UB_33      0.0290262000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega 30.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 -90.0000 27

#__ type_ start__ end____ width___ exp.time_
2 omega 21.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 30.0000 37

#__ type_ start__ end____ width___ exp.time_
3 omega 6.00 55.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 60.0000 49

#__ type_ start__ end____ width___ exp.time_
4 omega 8.00 42.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 71.0000 149.0000 34

#__ type_ start__ end____ width___ exp.time_
5 omega -42.00 20.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 49.0000 62

#__ type_ start__ end____ width___ exp.time_
6 omega -3.00 93.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 77.0000 -60.0000 96

#__ type_ start__ end____ width___ exp.time_
7 omega -44.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 -49.0000 102

#__ type_ start__ end____ width___ exp.time_
8 omega 4.00 97.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 77.0000 60.0000 93

#__ type_ start__ end____ width___ exp.time_
9 omega -44.00 -6.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -78.0000 -167.0000 38

#__ type_ start__ end____ width___ exp.time_
10 omega 25.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 150.0000 32

#__ type_ start__ end____ width___ exp.time_
11 omega 29.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -78.0000 -167.0000 28

#__ type_ start__ end____ width___ exp.time_
12 omega 3.00 97.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
13 omega -43.00 55.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 120.0000 98

#__ type_ start__ end____ width___ exp.time_
14 omega -39.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -80.0000 -132.0000 97

#__ type_ start__ end____ width___ exp.time_
15 omega 33.00 58.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -79.0000 49.0000 25

#__ type_ start__ end____ width___ exp.time_
16 omega -40.00 -4.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -38.0000 -90.0000 36

#__ type_ start__ end____ width___ exp.time_
17 omega -42.00 -7.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
18 omega -57.00 -31.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 77.0000 0.0000 26

#__ type_ start__ end____ width___ exp.time_
19 omega -57.00 -28.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 77.0000 -90.0000 29

#__ type_ start__ end____ width___ exp.time_
20 omega -23.00 3.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 -90.0000 26

#__ type_ start__ end____ width___ exp.time_
21 omega -97.00 -63.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 -90.0000 34

#__ type_ start__ end____ width___ exp.time_
22 omega -57.00 -31.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 77.0000 90.0000 26

#__ type_ start__ end____ width___ exp.time_
23 omega -29.00 -2.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -38.0000 60.0000 27

#__ type_ start__ end____ width___ exp.time_
24 omega -97.00 -71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -38.0000 60.0000 26

#__ type_ start__ end____ width___ exp.time_
25 omega -10.00 27.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 38.0000 0.0000 37

#__ type_ start__ end____ width___ exp.time_
26 omega 6.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
27 omega -46.00 52.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -38.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
28 omega 6.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 120.0000 89

#__ type_ start__ end____ width___ exp.time_
29 omega 6.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 57.0000 -90.0000 89

#__ type_ start__ end____ width___ exp.time_
30 omega -42.00 48.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -57.0000 -30.0000 90

#__ type_ start__ end____ width___ exp.time_
31 omega -46.00 52.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -38.0000 90.0000 98

#__ type_ start__ end____ width___ exp.time_
32 omega -44.00 -19.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 26.5537 -77.0000 90.0000 25

#__ type_ start__ end____ width___ exp.time_
33 omega -97.00 3.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -27.1787 -77.0000 0.0000 100

;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_theta     30.44
_reflns_odcompleteness_iscentric 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'