# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_15122a
_database_code_depnum_ccdc_archive 'CCDC 1450732'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H52 Hf N4 P4'
_chemical_formula_sum            'C64 H52 Hf N4 P4'
_chemical_formula_weight         1179.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.7556(11)
_cell_length_b                   16.9397(19)
_cell_length_c                   21.120(3)
_cell_angle_alpha                106.175(2)
_cell_angle_beta                 103.0580(10)
_cell_angle_gamma                93.1950(10)
_cell_volume                     3239.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16963
_cell_measurement_theta_min      2.3235
_cell_measurement_theta_max      28.850

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38251
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         28.85
_reflns_number_total             15412
_reflns_number_gt                13344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+1.1514P] 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         15412
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_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
Hf1 Hf 0.418276(13) 1.187350(8) 0.302796(6) 0.02086(5) Uani 1 1 d . . .
P1 P 0.65619(9) 1.31853(5) 0.36781(4) 0.02676(18) Uani 1 1 d . . .
P2 P 0.33992(8) 1.00791(5) 0.24124(4) 0.02321(17) Uani 1 1 d . . .
P3 P 0.27572(9) 1.14645(5) 0.39960(4) 0.02482(17) Uani 1 1 d . . .
P4 P 0.40238(9) 1.26939(5) 0.19674(4) 0.02408(17) Uani 1 1 d . . .
C1 C 0.7516(4) 1.3699(2) 0.32229(18) 0.0328(8) Uani 1 1 d . . .
C2 C 0.7077(4) 1.4383(2) 0.30299(19) 0.0376(9) Uani 1 1 d . . .
H2A H 0.6311 1.4621 0.3162 0.045 Uiso 1 1 calc R . .
C3 C 0.7786(5) 1.4712(3) 0.2637(2) 0.0477(10) Uani 1 1 d . . .
H3A H 0.7484 1.5166 0.2506 0.057 Uiso 1 1 calc R . .
C4 C 0.8928(5) 1.4367(3) 0.2444(2) 0.0536(12) Uani 1 1 d . . .
H4A H 0.9393 1.4588 0.2180 0.064 Uiso 1 1 calc R . .
C5 C 0.9388(4) 1.3689(3) 0.2641(2) 0.0529(12) Uani 1 1 d . . .
H5A H 1.0170 1.3462 0.2518 0.064 Uiso 1 1 calc R . .
C6 C 0.8683(4) 1.3354(3) 0.3019(2) 0.0417(9) Uani 1 1 d . . .
H6A H 0.8982 1.2893 0.3142 0.050 Uiso 1 1 calc R . .
C7 C 0.7734(4) 1.3426(2) 0.45412(19) 0.0349(8) Uani 1 1 d . . .
C8 C 0.9055(4) 1.3902(3) 0.4754(2) 0.0528(12) Uani 1 1 d . . .
H8A H 0.9446 1.4063 0.4440 0.063 Uiso 1 1 calc R . .
C9 C 0.9791(5) 1.4137(3) 0.5434(3) 0.0705(17) Uani 1 1 d . . .
H9A H 1.0670 1.4460 0.5573 0.085 Uiso 1 1 calc R . .
C10 C 0.9243(5) 1.3902(3) 0.5902(3) 0.0639(15) Uani 1 1 d . . .
H10A H 0.9741 1.4073 0.6358 0.077 Uiso 1 1 calc R . .
C11 C 0.7950(5) 1.3408(3) 0.5701(2) 0.0497(11) Uani 1 1 d . . .
H11A H 0.7581 1.3241 0.6019 0.060 Uiso 1 1 calc R . .
C12 C 0.7208(4) 1.3166(2) 0.50200(18) 0.0387(9) Uani 1 1 d . . .
H12A H 0.6347 1.2825 0.4882 0.046 Uiso 1 1 calc R . .
C13 C 0.5061(3) 1.36924(19) 0.38273(16) 0.0230(6) Uani 1 1 d . . .
C14 C 0.4723(4) 1.4450(2) 0.41728(17) 0.0312(7) Uani 1 1 d . . .
H14A H 0.5345 1.4935 0.4395 0.037 Uiso 1 1 calc R . .
C15 C 0.3268(4) 1.4344(2) 0.41228(17) 0.0345(8) Uani 1 1 d . . .
H15A H 0.2738 1.4749 0.4301 0.041 Uiso 1 1 calc R . .
C16 C 0.2761(4) 1.3526(2) 0.37594(17) 0.0303(7) Uani 1 1 d . . .
H16A H 0.1821 1.3291 0.3650 0.036 Uiso 1 1 calc R . .
N2 N 0.3860(3) 1.31126(16) 0.35848(13) 0.0237(6) Uani 1 1 d . . .
N1 N 0.5438(3) 1.11744(16) 0.23905(13) 0.0241(6) Uani 1 1 d . . .
C19 C 0.4926(3) 1.0331(2) 0.21409(16) 0.0251(7) Uani 1 1 d . . .
C20 C 0.5820(4) 0.9911(2) 0.17880(19) 0.0349(8) Uani 1 1 d . . .
H20A H 0.5724 0.9344 0.1576 0.042 Uiso 1 1 calc R . .
C21 C 0.6910(4) 1.0506(2) 0.18094(19) 0.0361(8) Uani 1 1 d . . .
H21A H 0.7670 1.0405 0.1612 0.043 Uiso 1 1 calc R . .
C22 C 0.6645(3) 1.1266(2) 0.21759(17) 0.0283(7) Uani 1 1 d . . .
H22A H 0.7202 1.1766 0.2265 0.034 Uiso 1 1 calc R . .
C23 C 0.1923(3) 0.9668(2) 0.16615(17) 0.0278(7) Uani 1 1 d . . .
C24 C 0.2052(4) 0.9644(2) 0.10187(18) 0.0394(9) Uani 1 1 d . . .
H24A H 0.2916 0.9835 0.0962 0.047 Uiso 1 1 calc R . .
C25 C 0.0896(5) 0.9336(3) 0.0453(2) 0.0601(13) Uani 1 1 d . . .
H25A H 0.0986 0.9322 0.0021 0.072 Uiso 1 1 calc R . .
C26 C -0.0381(5) 0.9055(3) 0.0541(3) 0.0698(16) Uani 1 1 d . . .
H26A H -0.1147 0.8838 0.0164 0.084 Uiso 1 1 calc R . .
C27 C -0.0534(4) 0.9091(3) 0.1175(3) 0.0572(13) Uani 1 1 d . . .
H27A H -0.1405 0.8906 0.1228 0.069 Uiso 1 1 calc R . .
C28 C 0.0601(4) 0.9400(2) 0.1740(2) 0.0379(9) Uani 1 1 d . . .
H28A H 0.0488 0.9431 0.2171 0.046 Uiso 1 1 calc R . .
C29 C 0.3790(4) 0.9174(2) 0.27066(18) 0.0322(8) Uani 1 1 d . . .
C30 C 0.2936(5) 0.8418(3) 0.2462(3) 0.0613(13) Uani 1 1 d . . .
H30A H 0.2115 0.8343 0.2116 0.074 Uiso 1 1 calc R . .
C31 C 0.4490(6) 0.7871(3) 0.3239(3) 0.0730(16) Uani 1 1 d . . .
H31A H 0.4720 0.7438 0.3416 0.088 Uiso 1 1 calc R . .
C32 C 0.5334(5) 0.8599(3) 0.3482(2) 0.0511(11) Uani 1 1 d . . .
H32A H 0.6158 0.8665 0.3825 0.061 Uiso 1 1 calc R . .
C33 C 0.4993(4) 0.9251(2) 0.32288(19) 0.0365(8) Uani 1 1 d . . .
H33A H 0.5583 0.9753 0.3412 0.044 Uiso 1 1 calc R . .
N3 N 0.5322(3) 1.14155(16) 0.38453(13) 0.0225(5) Uani 1 1 d . . .
C35 C 0.4501(3) 1.12142(19) 0.42493(16) 0.0227(6) Uani 1 1 d . . .
C36 C 0.2475(4) 1.2134(2) 0.47958(17) 0.0286(7) Uani 1 1 d . . .
C37 C 0.1491(4) 1.1908(2) 0.5119(2) 0.0422(9) Uani 1 1 d . . .
H37A H 0.0863 1.1423 0.4908 0.051 Uiso 1 1 calc R . .
C38 C 0.1446(5) 1.2403(3) 0.5755(2) 0.0555(13) Uani 1 1 d . . .
H38A H 0.0779 1.2252 0.5967 0.067 Uiso 1 1 calc R . .
C39 C 0.2375(6) 1.3116(3) 0.6077(2) 0.0543(12) Uani 1 1 d . . .
H39A H 0.2355 1.3437 0.6510 0.065 Uiso 1 1 calc R . .
C40 C 0.3332(5) 1.3353(2) 0.5758(2) 0.0424(9) Uani 1 1 d . . .
H40A H 0.3955 1.3839 0.5974 0.051 Uiso 1 1 calc R . .
C41 C 0.3376(4) 1.2871(2) 0.51151(18) 0.0337(8) Uani 1 1 d . . .
H41A H 0.4012 1.3042 0.4897 0.040 Uiso 1 1 calc R . .
C42 C 0.1460(3) 1.0550(2) 0.37762(17) 0.0272(7) Uani 1 1 d . . .
C43 C 0.0036(4) 1.0612(2) 0.34977(19) 0.0349(8) Uani 1 1 d . . .
H43A H -0.0221 1.1115 0.3445 0.042 Uiso 1 1 calc R . .
C44 C -0.0992(4) 0.9930(3) 0.3299(2) 0.0401(9) Uani 1 1 d . . .
H44A H -0.1932 0.9974 0.3110 0.048 Uiso 1 1 calc R . .
C45 C -0.0611(4) 0.9186(3) 0.3385(2) 0.0481(10) Uani 1 1 d . . .
H45A H -0.1300 0.8729 0.3258 0.058 Uiso 1 1 calc R . .
C46 C 0.0800(4) 0.9115(3) 0.3661(2) 0.0460(10) Uani 1 1 d . . .
H46A H 0.1052 0.8613 0.3716 0.055 Uiso 1 1 calc R . .
C47 C 0.1832(4) 0.9798(2) 0.38547(19) 0.0348(8) Uani 1 1 d . . .
H47A H 0.2774 0.9749 0.4037 0.042 Uiso 1 1 calc R . .
C48 C 0.5365(4) 1.0965(2) 0.47610(18) 0.0338(8) Uani 1 1 d . . .
H48A H 0.5091 1.0815 0.5110 0.041 Uiso 1 1 calc R . .
C49 C 0.6728(4) 1.0985(2) 0.46482(19) 0.0348(8) Uani 1 1 d . . .
H49A H 0.7525 1.0837 0.4903 0.042 Uiso 1 1 calc R . .
C50 C 0.6668(3) 1.1266(2) 0.40871(17) 0.0291(7) Uani 1 1 d . . .
H50A H 0.7430 1.1342 0.3904 0.035 Uiso 1 1 calc R . .
N4 N 0.2160(3) 1.17809(16) 0.22998(13) 0.0235(6) Uani 1 1 d . . .
C52 C 0.0750(3) 1.1473(2) 0.21482(17) 0.0280(7) Uani 1 1 d . . .
H52A H 0.0367 1.1164 0.2383 0.034 Uiso 1 1 calc R . .
C53 C -0.0007(4) 1.1684(2) 0.16067(18) 0.0354(8) Uani 1 1 d . . .
H53A H -0.0976 1.1546 0.1412 0.043 Uiso 1 1 calc R . .
C54 C 0.0949(4) 1.2152(3) 0.13944(19) 0.0367(8) Uani 1 1 d . . .
H54A H 0.0735 1.2382 0.1037 0.044 Uiso 1 1 calc R . .
C55 C 0.2271(3) 1.2198(2) 0.18281(16) 0.0249(7) Uani 1 1 d . . .
C56 C 0.4695(3) 1.2219(2) 0.12307(16) 0.0279(7) Uani 1 1 d . . .
C57 C 0.3968(4) 1.1501(2) 0.07337(18) 0.0371(8) Uani 1 1 d . . .
H57A H 0.3104 1.1271 0.0762 0.045 Uiso 1 1 calc R . .
C58 C 0.4548(5) 1.1128(3) 0.0192(2) 0.0594(13) Uani 1 1 d . . .
H58A H 0.4072 1.0647 -0.0140 0.071 Uiso 1 1 calc R . .
C59 C 0.5828(5) 1.1476(4) 0.0153(2) 0.0643(15) Uani 1 1 d . . .
H59A H 0.6193 1.1236 -0.0216 0.077 Uiso 1 1 calc R . .
C60 C 0.6564(5) 1.2167(3) 0.0647(2) 0.0541(12) Uani 1 1 d . . .
H60A H 0.7438 1.2387 0.0621 0.065 Uiso 1 1 calc R . .
C61 C 0.6004(4) 1.2540(3) 0.11889(19) 0.0402(9) Uani 1 1 d . . .
H61A H 0.6509 1.3008 0.1527 0.048 Uiso 1 1 calc R . .
C62 C 0.3774(6) 1.3742(3) 0.1921(3) 0.0655(10) Uani 1 1 d . . .
C63 C 0.3291(6) 1.4276(3) 0.2428(2) 0.0603(9) Uani 1 1 d . . .
H63A H 0.3094 1.4090 0.2776 0.072 Uiso 1 1 calc R . .
C64 C 0.3095(9) 1.5078(4) 0.2427(3) 0.1007(18) Uani 1 1 d . . .
H64A H 0.2715 1.5415 0.2756 0.121 Uiso 1 1 calc R . .
C73 C 0.3287(7) 0.7773(3) 0.2727(3) 0.086(2) Uani 1 1 d . . .
H73A H 0.2703 0.7269 0.2555 0.103 Uiso 1 1 calc R . .
C70 C 0.4106(6) 1.4043(3) 0.1421(2) 0.0603(9) Uani 1 1 d . . .
H70A H 0.4444 1.3700 0.1078 0.072 Uiso 1 1 calc R . .
C71 C 0.3455(6) 1.5369(3) 0.1950(3) 0.0655(10) Uani 1 1 d . . .
H71A H 0.3381 1.5919 0.1969 0.079 Uiso 1 1 calc R . .
C72 C 0.3938(9) 1.4858(4) 0.1428(3) 0.1007(18) Uani 1 1 d . . .
H72A H 0.4147 1.5057 0.1088 0.121 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N1 2.175(3) . ?
Hf1 N4 2.178(3) . ?
Hf1 N2 2.180(3) . ?
Hf1 N3 2.189(3) . ?
Hf1 P1 2.9147(9) . ?
Hf1 P3 2.9259(9) . ?
Hf1 P4 2.9282(9) . ?
Hf1 P2 2.9333(9) . ?
P1 C13 1.783(3) . ?
P1 C1 1.825(4) . ?
P1 C7 1.841(4) . ?
P2 C19 1.783(3) . ?
P2 C23 1.821(3) . ?
P2 C29 1.837(4) . ?
P3 C35 1.776(3) . ?
P3 C42 1.826(3) . ?
P3 C36 1.843(3) . ?
P4 C55 1.787(3) . ?
P4 C56 1.822(3) . ?
P4 C62 1.832(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.396(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C12 1.392(6) . ?
C8 C9 1.385(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.361(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 N2 1.386(4) . ?
C13 C14 1.386(4) . ?
C14 C15 1.397(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9300 . ?
C16 N2 1.376(4) . ?
C16 H16A 0.9300 . ?
N1 C22 1.369(4) . ?
N1 C19 1.397(4) . ?
C19 C20 1.374(5) . ?
C20 C21 1.408(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(5) . ?
C23 C28 1.402(5) . ?
C24 C25 1.396(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.366(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.383(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(5) . ?
C29 C33 1.389(5) . ?
C30 C73 1.385(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.344(7) . ?
C31 C73 1.370(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.380(6) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
N3 C50 1.362(4) . ?
N3 C35 1.388(4) . ?
C35 C48 1.392(5) . ?
C36 C41 1.388(5) . ?
C36 C37 1.392(5) . ?
C37 C38 1.383(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.372(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.372(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.387(5) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C47 1.387(5) . ?
C42 C43 1.403(5) . ?
C43 C44 1.389(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.381(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.395(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.392(5) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 C49 1.403(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.386(5) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
N4 C52 1.376(4) . ?
N4 C55 1.391(4) . ?
C52 C53 1.362(5) . ?
C52 H52A 0.9300 . ?
C53 C54 1.415(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.387(5) . ?
C54 H54A 0.9300 . ?
C56 C61 1.391(5) . ?
C56 C57 1.393(5) . ?
C57 C58 1.398(5) . ?
C57 H57A 0.9300 . ?
C58 C59 1.381(7) . ?
C58 H58A 0.9300 . ?
C59 C60 1.365(7) . ?
C59 H59A 0.9300 . ?
C60 C61 1.388(5) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?
C62 C70 1.384(6) . ?
C62 C63 1.385(6) . ?
C63 C64 1.384(7) . ?
C63 H63A 0.9300 . ?
C64 C71 1.339(7) . ?
C64 H64A 0.9300 . ?
C73 H73A 0.9300 . ?
C70 C72 1.396(7) . ?
C70 H70A 0.9300 . ?
C71 C72 1.392(7) . ?
C71 H71A 0.9300 . ?
C72 H72A 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
N1 Hf1 N4 102.44(10) . . ?
N1 Hf1 N2 144.57(10) . . ?
N4 Hf1 N2 89.06(10) . . ?
N1 Hf1 N3 87.34(10) . . ?
N4 Hf1 N3 144.95(10) . . ?
N2 Hf1 N3 102.34(10) . . ?
N1 Hf1 P1 90.22(7) . . ?
N4 Hf1 P1 133.19(7) . . ?
N2 Hf1 P1 59.08(7) . . ?
N3 Hf1 P1 79.46(7) . . ?
N1 Hf1 P3 131.93(7) . . ?
N4 Hf1 P3 91.43(7) . . ?
N2 Hf1 P3 80.20(7) . . ?
N3 Hf1 P3 58.91(7) . . ?
P1 Hf1 P3 113.06(3) . . ?
N1 Hf1 P4 77.03(7) . . ?
N4 Hf1 P4 60.62(7) . . ?
N2 Hf1 P4 79.98(7) . . ?
N3 Hf1 P4 153.55(7) . . ?
P1 Hf1 P4 79.40(2) . . ?
P3 Hf1 P4 145.74(2) . . ?
N1 Hf1 P2 60.63(7) . . ?
N4 Hf1 P2 76.98(7) . . ?
N2 Hf1 P2 154.35(7) . . ?
N3 Hf1 P2 79.01(7) . . ?
P1 Hf1 P2 144.26(2) . . ?
P3 Hf1 P2 78.77(2) . . ?
P4 Hf1 P2 110.35(2) . . ?
C13 P1 C1 110.17(16) . . ?
C13 P1 C7 102.69(16) . . ?
C1 P1 C7 105.16(17) . . ?
C13 P1 Hf1 76.41(10) . . ?
C1 P1 Hf1 124.66(11) . . ?
C7 P1 Hf1 127.59(13) . . ?
C19 P2 C23 108.25(15) . . ?
C19 P2 C29 104.18(16) . . ?
C23 P2 C29 103.70(16) . . ?
C19 P2 Hf1 74.36(10) . . ?
C23 P2 Hf1 120.55(11) . . ?
C29 P2 Hf1 134.15(12) . . ?
C35 P3 C42 110.20(15) . . ?
C35 P3 C36 103.18(15) . . ?
C42 P3 C36 103.89(15) . . ?
C35 P3 Hf1 76.44(10) . . ?
C42 P3 Hf1 123.49(11) . . ?
C36 P3 Hf1 130.01(11) . . ?
C55 P4 C56 108.26(15) . . ?
C55 P4 C62 104.5(2) . . ?
C56 P4 C62 104.5(2) . . ?
C55 P4 Hf1 74.42(11) . . ?
C56 P4 Hf1 118.98(12) . . ?
C62 P4 Hf1 134.77(16) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 P1 122.6(3) . . ?
C6 C1 P1 118.5(3) . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 124.1(3) . . ?
C12 C7 P1 117.3(3) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
N2 C13 C14 109.6(3) . . ?
N2 C13 P1 109.1(2) . . ?
C14 C13 P1 140.7(3) . . ?
C13 C14 C15 106.7(3) . . ?
C13 C14 H14A 126.6 . . ?
C15 C14 H14A 126.6 . . ?
C16 C15 C14 107.5(3) . . ?
C16 C15 H15A 126.2 . . ?
C14 C15 H15A 126.2 . . ?
N2 C16 C15 109.6(3) . . ?
N2 C16 H16A 125.2 . . ?
C15 C16 H16A 125.2 . . ?
C16 N2 C13 106.5(3) . . ?
C16 N2 Hf1 138.4(2) . . ?
C13 N2 Hf1 115.04(19) . . ?
C22 N1 C19 106.4(3) . . ?
C22 N1 Hf1 141.4(2) . . ?
C19 N1 Hf1 112.0(2) . . ?
C20 C19 N1 109.5(3) . . ?
C20 C19 P2 137.3(3) . . ?
N1 C19 P2 113.0(2) . . ?
C19 C20 C21 106.8(3) . . ?
C19 C20 H20A 126.6 . . ?
C21 C20 H20A 126.6 . . ?
C22 C21 C20 107.3(3) . . ?
C22 C21 H21A 126.3 . . ?
C20 C21 H21A 126.3 . . ?
N1 C22 C21 110.0(3) . . ?
N1 C22 H22A 125.0 . . ?
C21 C22 H22A 125.0 . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 P2 121.7(3) . . ?
C28 C23 P2 119.3(3) . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 120.0(4) . . ?
C27 C28 H28A 120.0 . . ?
C23 C28 H28A 120.0 . . ?
C30 C29 C33 116.8(4) . . ?
C30 C29 P2 124.6(3) . . ?
C33 C29 P2 118.5(3) . . ?
C29 C30 C73 120.9(5) . . ?
C29 C30 H30A 119.5 . . ?
C73 C30 H30A 119.5 . . ?
C32 C31 C73 119.5(5) . . ?
C32 C31 H31A 120.3 . . ?
C73 C31 H31A 120.3 . . ?
C31 C32 C33 120.8(5) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 C29 121.4(4) . . ?
C32 C33 H33A 119.3 . . ?
C29 C33 H33A 119.3 . . ?
C50 N3 C35 107.5(3) . . ?
C50 N3 Hf1 137.6(2) . . ?
C35 N3 Hf1 114.91(19) . . ?
N3 C35 C48 108.9(3) . . ?
N3 C35 P3 109.6(2) . . ?
C48 C35 P3 141.1(3) . . ?
C41 C36 C37 118.8(3) . . ?
C41 C36 P3 117.5(3) . . ?
C37 C36 P3 123.4(3) . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
C47 C42 C43 119.3(3) . . ?
C47 C42 P3 122.8(3) . . ?
C43 C42 P3 117.9(3) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C42 C47 C46 120.2(3) . . ?
C42 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C35 C48 C49 106.7(3) . . ?
C35 C48 H48A 126.7 . . ?
C49 C48 H48A 126.7 . . ?
C50 C49 C48 107.4(3) . . ?
C50 C49 H49A 126.3 . . ?
C48 C49 H49A 126.3 . . ?
N3 C50 C49 109.5(3) . . ?
N3 C50 H50A 125.2 . . ?
C49 C50 H50A 125.2 . . ?
C52 N4 C55 105.9(3) . . ?
C52 N4 Hf1 142.0(2) . . ?
C55 N4 Hf1 112.09(19) . . ?
C53 C52 N4 110.5(3) . . ?
C53 C52 H52A 124.7 . . ?
N4 C52 H52A 124.7 . . ?
C52 C53 C54 107.7(3) . . ?
C52 C53 H53A 126.2 . . ?
C54 C53 H53A 126.2 . . ?
C55 C54 C53 105.9(3) . . ?
C55 C54 H54A 127.1 . . ?
C53 C54 H54A 127.1 . . ?
C54 C55 N4 110.0(3) . . ?
C54 C55 P4 137.0(3) . . ?
N4 C55 P4 112.9(2) . . ?
C61 C56 C57 119.3(3) . . ?
C61 C56 P4 119.6(3) . . ?
C57 C56 P4 120.9(3) . . ?
C56 C57 C58 119.5(4) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C60 C59 C58 120.9(4) . . ?
C60 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60A 120.2 . . ?
C61 C60 H60A 120.2 . . ?
C60 C61 C56 120.6(4) . . ?
C60 C61 H61A 119.7 . . ?
C56 C61 H61A 119.7 . . ?
C70 C62 C63 118.0(4) . . ?
C70 C62 P4 123.2(4) . . ?
C63 C62 P4 118.7(4) . . ?
C64 C63 C62 121.6(5) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C71 C64 C63 119.7(5) . . ?
C71 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C31 C73 C30 120.5(5) . . ?
C31 C73 H73A 119.7 . . ?
C30 C73 H73A 119.7 . . ?
C62 C70 C72 120.4(5) . . ?
C62 C70 H70A 119.8 . . ?
C72 C70 H70A 119.8 . . ?
C64 C71 C72 120.9(5) . . ?
C64 C71 H71A 119.6 . . ?
C72 C71 H71A 119.6 . . ?
C71 C72 C70 119.2(5) . . ?
C71 C72 H72A 120.4 . . ?
C70 C72 H72A 120.4 . . ?

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 Hf1 P1 C13 158.16(13) . . . . ?
N4 Hf1 P1 C13 50.77(15) . . . . ?
N2 Hf1 P1 C13 -3.19(14) . . . . ?
N3 Hf1 P1 C13 -114.59(13) . . . . ?
P3 Hf1 P1 C13 -65.13(11) . . . . ?
P4 Hf1 P1 C13 81.40(11) . . . . ?
P2 Hf1 P1 C13 -168.38(11) . . . . ?
N1 Hf1 P1 C1 52.85(16) . . . . ?
N4 Hf1 P1 C1 -54.55(18) . . . . ?
N2 Hf1 P1 C1 -108.50(17) . . . . ?
N3 Hf1 P1 C1 140.10(16) . . . . ?
P3 Hf1 P1 C1 -170.44(15) . . . . ?
P4 Hf1 P1 C1 -23.91(15) . . . . ?
P2 Hf1 P1 C1 86.31(15) . . . . ?
N1 Hf1 P1 C7 -106.15(16) . . . . ?
N4 Hf1 P1 C7 146.45(17) . . . . ?
N2 Hf1 P1 C7 92.49(17) . . . . ?
N3 Hf1 P1 C7 -18.90(16) . . . . ?
P3 Hf1 P1 C7 30.55(15) . . . . ?
P4 Hf1 P1 C7 177.09(15) . . . . ?
P2 Hf1 P1 C7 -72.69(15) . . . . ?
N1 Hf1 P2 C19 0.18(13) . . . . ?
N4 Hf1 P2 C19 112.75(13) . . . . ?
N2 Hf1 P2 C19 171.39(19) . . . . ?
N3 Hf1 P2 C19 -92.97(13) . . . . ?
P1 Hf1 P2 C19 -39.06(12) . . . . ?
P3 Hf1 P2 C19 -153.12(11) . . . . ?
P4 Hf1 P2 C19 61.28(11) . . . . ?
N1 Hf1 P2 C23 -102.08(15) . . . . ?
N4 Hf1 P2 C23 10.49(15) . . . . ?
N2 Hf1 P2 C23 69.1(2) . . . . ?
N3 Hf1 P2 C23 164.77(15) . . . . ?
P1 Hf1 P2 C23 -141.32(13) . . . . ?
P3 Hf1 P2 C23 104.62(13) . . . . ?
P4 Hf1 P2 C23 -40.98(13) . . . . ?
N1 Hf1 P2 C29 94.93(18) . . . . ?
N4 Hf1 P2 C29 -152.51(18) . . . . ?
N2 Hf1 P2 C29 -93.9(2) . . . . ?
N3 Hf1 P2 C29 1.77(17) . . . . ?
P1 Hf1 P2 C29 55.68(17) . . . . ?
P3 Hf1 P2 C29 -58.38(16) . . . . ?
P4 Hf1 P2 C29 156.02(16) . . . . ?
N1 Hf1 P3 C35 50.24(14) . . . . ?
N4 Hf1 P3 C35 158.42(13) . . . . ?
N2 Hf1 P3 C35 -112.78(13) . . . . ?
N3 Hf1 P3 C35 -1.84(13) . . . . ?
P1 Hf1 P3 C35 -62.58(11) . . . . ?
P4 Hf1 P3 C35 -168.24(11) . . . . ?
P2 Hf1 P3 C35 81.99(11) . . . . ?
N1 Hf1 P3 C42 -55.21(16) . . . . ?
N4 Hf1 P3 C42 52.97(15) . . . . ?
N2 Hf1 P3 C42 141.78(15) . . . . ?
N3 Hf1 P3 C42 -107.29(16) . . . . ?
P1 Hf1 P3 C42 -168.02(13) . . . . ?
P4 Hf1 P3 C42 86.32(14) . . . . ?
P2 Hf1 P3 C42 -23.45(14) . . . . ?
N1 Hf1 P3 C36 146.19(17) . . . . ?
N4 Hf1 P3 C36 -105.63(16) . . . . ?
N2 Hf1 P3 C36 -16.82(16) . . . . ?
N3 Hf1 P3 C36 94.11(16) . . . . ?
P1 Hf1 P3 C36 33.37(15) . . . . ?
P4 Hf1 P3 C36 -72.28(15) . . . . ?
P2 Hf1 P3 C36 177.95(15) . . . . ?
N1 Hf1 P4 C55 112.13(13) . . . . ?
N4 Hf1 P4 C55 -0.41(13) . . . . ?
N2 Hf1 P4 C55 -95.02(13) . . . . ?
N3 Hf1 P4 C55 167.39(18) . . . . ?
P1 Hf1 P4 C55 -155.17(11) . . . . ?
P3 Hf1 P4 C55 -39.51(12) . . . . ?
P2 Hf1 P4 C55 60.61(11) . . . . ?
N1 Hf1 P4 C56 9.59(14) . . . . ?
N4 Hf1 P4 C56 -102.96(15) . . . . ?
N2 Hf1 P4 C56 162.43(14) . . . . ?
N3 Hf1 P4 C56 64.8(2) . . . . ?
P1 Hf1 P4 C56 102.28(13) . . . . ?
P3 Hf1 P4 C56 -142.06(13) . . . . ?
P2 Hf1 P4 C56 -41.94(13) . . . . ?
N1 Hf1 P4 C62 -152.7(3) . . . . ?
N4 Hf1 P4 C62 94.7(3) . . . . ?
N2 Hf1 P4 C62 0.1(3) . . . . ?
N3 Hf1 P4 C62 -97.5(3) . . . . ?
P1 Hf1 P4 C62 -60.0(3) . . . . ?
P3 Hf1 P4 C62 55.6(3) . . . . ?
P2 Hf1 P4 C62 155.8(3) . . . . ?
C13 P1 C1 C2 -0.4(3) . . . . ?
C7 P1 C1 C2 -110.4(3) . . . . ?
Hf1 P1 C1 C2 86.7(3) . . . . ?
C13 P1 C1 C6 -175.9(3) . . . . ?
C7 P1 C1 C6 74.1(3) . . . . ?
Hf1 P1 C1 C6 -88.8(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
P1 C1 C2 C3 -175.1(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
P1 C1 C6 C5 176.2(3) . . . . ?
C13 P1 C7 C8 -115.6(3) . . . . ?
C1 P1 C7 C8 -0.3(4) . . . . ?
Hf1 P1 C7 C8 161.9(3) . . . . ?
C13 P1 C7 C12 59.3(3) . . . . ?
C1 P1 C7 C12 174.6(3) . . . . ?
Hf1 P1 C7 C12 -23.2(3) . . . . ?
C12 C7 C8 C9 -2.7(6) . . . . ?
P1 C7 C8 C9 172.1(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C11 C12 C7 -1.3(6) . . . . ?
C8 C7 C12 C11 3.0(6) . . . . ?
P1 C7 C12 C11 -172.1(3) . . . . ?
C1 P1 C13 N2 126.9(2) . . . . ?
C7 P1 C13 N2 -121.5(2) . . . . ?
Hf1 P1 C13 N2 4.56(19) . . . . ?
C1 P1 C13 C14 -63.3(4) . . . . ?
C7 P1 C13 C14 48.3(4) . . . . ?
Hf1 P1 C13 C14 174.4(4) . . . . ?
N2 C13 C14 C15 -2.0(4) . . . . ?
P1 C13 C14 C15 -171.8(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 N2 0.6(4) . . . . ?
C15 C16 N2 C13 -1.8(4) . . . . ?
C15 C16 N2 Hf1 -178.9(2) . . . . ?
C14 C13 N2 C16 2.4(4) . . . . ?
P1 C13 N2 C16 175.5(2) . . . . ?
C14 C13 N2 Hf1 -179.7(2) . . . . ?
P1 C13 N2 Hf1 -6.6(3) . . . . ?
N1 Hf1 N2 C16 147.9(3) . . . . ?
N4 Hf1 N2 C16 37.5(3) . . . . ?
N3 Hf1 N2 C16 -109.0(3) . . . . ?
P1 Hf1 N2 C16 -178.6(4) . . . . ?
P3 Hf1 N2 C16 -54.1(3) . . . . ?
P4 Hf1 N2 C16 97.8(3) . . . . ?
P2 Hf1 N2 C16 -18.8(4) . . . . ?
N1 Hf1 N2 C13 -29.1(3) . . . . ?
N4 Hf1 N2 C13 -139.5(2) . . . . ?
N3 Hf1 N2 C13 74.0(2) . . . . ?
P1 Hf1 N2 C13 4.41(19) . . . . ?
P3 Hf1 N2 C13 128.9(2) . . . . ?
P4 Hf1 N2 C13 -79.2(2) . . . . ?
P2 Hf1 N2 C13 164.22(15) . . . . ?
N4 Hf1 N1 C22 118.5(4) . . . . ?
N2 Hf1 N1 C22 12.2(4) . . . . ?
N3 Hf1 N1 C22 -95.5(4) . . . . ?
P1 Hf1 N1 C22 -16.0(4) . . . . ?
P3 Hf1 N1 C22 -138.0(3) . . . . ?
P4 Hf1 N1 C22 63.0(3) . . . . ?
P2 Hf1 N1 C22 -174.4(4) . . . . ?
N4 Hf1 N1 C19 -67.4(2) . . . . ?
N2 Hf1 N1 C19 -173.69(19) . . . . ?
N3 Hf1 N1 C19 78.6(2) . . . . ?
P1 Hf1 N1 C19 158.1(2) . . . . ?
P3 Hf1 N1 C19 36.1(2) . . . . ?
P4 Hf1 N1 C19 -122.9(2) . . . . ?
P2 Hf1 N1 C19 -0.25(18) . . . . ?
C22 N1 C19 C20 0.9(4) . . . . ?
Hf1 N1 C19 C20 -175.3(2) . . . . ?
C22 N1 C19 P2 176.6(2) . . . . ?
Hf1 N1 C19 P2 0.4(3) . . . . ?
C23 P2 C19 C20 -68.7(4) . . . . ?
C29 P2 C19 C20 41.2(4) . . . . ?
Hf1 P2 C19 C20 173.7(4) . . . . ?
C23 P2 C19 N1 117.3(2) . . . . ?
C29 P2 C19 N1 -132.8(2) . . . . ?
Hf1 P2 C19 N1 -0.3(2) . . . . ?
N1 C19 C20 C21 -0.7(4) . . . . ?
P2 C19 C20 C21 -174.8(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C19 N1 C22 C21 -0.8(4) . . . . ?
Hf1 N1 C22 C21 173.5(3) . . . . ?
C20 C21 C22 N1 0.4(4) . . . . ?
C19 P2 C23 C24 -4.6(3) . . . . ?
C29 P2 C23 C24 -114.8(3) . . . . ?
Hf1 P2 C23 C24 77.6(3) . . . . ?
C19 P2 C23 C28 178.2(3) . . . . ?
C29 P2 C23 C28 68.0(3) . . . . ?
Hf1 P2 C23 C28 -99.6(3) . . . . ?
C28 C23 C24 C25 -1.9(6) . . . . ?
P2 C23 C24 C25 -179.1(3) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 1.5(8) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C26 C27 C28 C23 -1.0(7) . . . . ?
C24 C23 C28 C27 2.4(6) . . . . ?
P2 C23 C28 C27 179.6(3) . . . . ?
C19 P2 C29 C30 -123.9(4) . . . . ?
C23 P2 C29 C30 -10.7(4) . . . . ?
Hf1 P2 C29 C30 154.3(3) . . . . ?
C19 P2 C29 C33 58.8(3) . . . . ?
C23 P2 C29 C33 172.0(3) . . . . ?
Hf1 P2 C29 C33 -23.1(4) . . . . ?
C33 C29 C30 C73 -0.7(7) . . . . ?
P2 C29 C30 C73 -178.1(5) . . . . ?
C73 C31 C32 C33 0.9(8) . . . . ?
C31 C32 C33 C29 -1.4(7) . . . . ?
C30 C29 C33 C32 1.3(6) . . . . ?
P2 C29 C33 C32 178.8(3) . . . . ?
N1 Hf1 N3 C50 38.9(3) . . . . ?
N4 Hf1 N3 C50 146.9(3) . . . . ?
N2 Hf1 N3 C50 -106.7(3) . . . . ?
P1 Hf1 N3 C50 -51.8(3) . . . . ?
P3 Hf1 N3 C50 -177.1(3) . . . . ?
P4 Hf1 N3 C50 -14.4(4) . . . . ?
P2 Hf1 N3 C50 99.5(3) . . . . ?
N1 Hf1 N3 C35 -141.5(2) . . . . ?
N4 Hf1 N3 C35 -33.5(3) . . . . ?
N2 Hf1 N3 C35 72.9(2) . . . . ?
P1 Hf1 N3 C35 127.8(2) . . . . ?
P3 Hf1 N3 C35 2.53(18) . . . . ?
P4 Hf1 N3 C35 165.23(15) . . . . ?
P2 Hf1 N3 C35 -80.9(2) . . . . ?
C50 N3 C35 C48 2.1(4) . . . . ?
Hf1 N3 C35 C48 -177.6(2) . . . . ?
C50 N3 C35 P3 175.9(2) . . . . ?
Hf1 N3 C35 P3 -3.8(3) . . . . ?
C42 P3 C35 N3 123.7(2) . . . . ?
C36 P3 C35 N3 -125.9(2) . . . . ?
Hf1 P3 C35 N3 2.65(19) . . . . ?
C42 P3 C35 C48 -65.6(4) . . . . ?
C36 P3 C35 C48 44.9(4) . . . . ?
Hf1 P3 C35 C48 173.4(4) . . . . ?
C35 P3 C36 C41 61.4(3) . . . . ?
C42 P3 C36 C41 176.5(3) . . . . ?
Hf1 P3 C36 C41 -21.8(3) . . . . ?
C35 P3 C36 C37 -113.1(3) . . . . ?
C42 P3 C36 C37 1.9(3) . . . . ?
Hf1 P3 C36 C37 163.6(3) . . . . ?
C41 C36 C37 C38 -1.5(6) . . . . ?
P3 C36 C37 C38 173.0(3) . . . . ?
C36 C37 C38 C39 -0.8(7) . . . . ?
C37 C38 C39 C40 1.9(7) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C40 C41 C36 -1.6(6) . . . . ?
C37 C36 C41 C40 2.7(5) . . . . ?
P3 C36 C41 C40 -172.1(3) . . . . ?
C35 P3 C42 C47 4.4(3) . . . . ?
C36 P3 C42 C47 -105.5(3) . . . . ?
Hf1 P3 C42 C47 91.2(3) . . . . ?
C35 P3 C42 C43 -173.6(3) . . . . ?
C36 P3 C42 C43 76.5(3) . . . . ?
Hf1 P3 C42 C43 -86.8(3) . . . . ?
C47 C42 C43 C44 -0.3(5) . . . . ?
P3 C42 C43 C44 177.9(3) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C43 C42 C47 C46 -0.3(5) . . . . ?
P3 C42 C47 C46 -178.3(3) . . . . ?
C45 C46 C47 C42 0.3(6) . . . . ?
N3 C35 C48 C49 -2.3(4) . . . . ?
P3 C35 C48 C49 -173.1(3) . . . . ?
C35 C48 C49 C50 1.7(4) . . . . ?
C35 N3 C50 C49 -1.0(4) . . . . ?
Hf1 N3 C50 C49 178.6(3) . . . . ?
C48 C49 C50 N3 -0.5(4) . . . . ?
N1 Hf1 N4 C52 116.8(3) . . . . ?
N2 Hf1 N4 C52 -97.0(4) . . . . ?
N3 Hf1 N4 C52 13.5(4) . . . . ?
P1 Hf1 N4 C52 -140.9(3) . . . . ?
P3 Hf1 N4 C52 -16.8(3) . . . . ?
P4 Hf1 N4 C52 -176.0(4) . . . . ?
P2 Hf1 N4 C52 61.3(3) . . . . ?
N1 Hf1 N4 C55 -66.6(2) . . . . ?
N2 Hf1 N4 C55 79.6(2) . . . . ?
N3 Hf1 N4 C55 -170.02(19) . . . . ?
P1 Hf1 N4 C55 35.6(2) . . . . ?
P3 Hf1 N4 C55 159.7(2) . . . . ?
P4 Hf1 N4 C55 0.54(18) . . . . ?
P2 Hf1 N4 C55 -122.1(2) . . . . ?
C55 N4 C52 C53 -0.2(4) . . . . ?
Hf1 N4 C52 C53 176.5(3) . . . . ?
N4 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C53 C54 C55 N4 -0.4(4) . . . . ?
C53 C54 C55 P4 -175.8(3) . . . . ?
C52 N4 C55 C54 0.3(4) . . . . ?
Hf1 N4 C55 C54 -177.4(2) . . . . ?
C52 N4 C55 P4 176.9(2) . . . . ?
Hf1 N4 C55 P4 -0.8(3) . . . . ?
C56 P4 C55 C54 -68.1(4) . . . . ?
C62 P4 C55 C54 42.8(4) . . . . ?
Hf1 P4 C55 C54 175.9(4) . . . . ?
C56 P4 C55 N4 116.6(2) . . . . ?
C62 P4 C55 N4 -132.5(3) . . . . ?
Hf1 P4 C55 N4 0.6(2) . . . . ?
C55 P4 C56 C61 175.0(3) . . . . ?
C62 P4 C56 C61 64.0(4) . . . . ?
Hf1 P4 C56 C61 -103.1(3) . . . . ?
C55 P4 C56 C57 -10.0(3) . . . . ?
C62 P4 C56 C57 -120.9(3) . . . . ?
Hf1 P4 C56 C57 71.9(3) . . . . ?
C61 C56 C57 C58 -1.7(6) . . . . ?
P4 C56 C57 C58 -176.8(3) . . . . ?
C56 C57 C58 C59 -0.3(7) . . . . ?
C57 C58 C59 C60 2.1(8) . . . . ?
C58 C59 C60 C61 -1.7(8) . . . . ?
C59 C60 C61 C56 -0.4(7) . . . . ?
C57 C56 C61 C60 2.1(6) . . . . ?
P4 C56 C61 C60 177.2(3) . . . . ?
C55 P4 C62 C70 -115.5(5) . . . . ?
C56 P4 C62 C70 -1.8(6) . . . . ?
Hf1 P4 C62 C70 162.2(4) . . . . ?
C55 P4 C62 C63 67.7(5) . . . . ?
C56 P4 C62 C63 -178.7(4) . . . . ?
Hf1 P4 C62 C63 -14.6(6) . . . . ?
C70 C62 C63 C64 2.2(9) . . . . ?
P4 C62 C63 C64 179.3(6) . . . . ?
C62 C63 C64 C71 -4.0(11) . . . . ?
C32 C31 C73 C30 -0.3(10) . . . . ?
C29 C30 C73 C31 0.2(10) . . . . ?
C63 C62 C70 C72 -0.8(9) . . . . ?
P4 C62 C70 C72 -177.7(5) . . . . ?
C63 C64 C71 C72 4.2(11) . . . . ?
C64 C71 C72 C70 -2.8(11) . . . . ?
C62 C70 C72 C71 1.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.105

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 15 1 ' '
2 0.138 0.500 1.000 735 215 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14238z
_database_code_depnum_ccdc_archive 'CCDC 1450733'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            14238
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H52 N4 Ni P4 Ti'
_chemical_formula_sum            'C64 H52 N4 Ni P4 Ti'
_chemical_formula_weight         1107.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.773(2)
_cell_length_b                   14.5023(16)
_cell_length_c                   14.5023(16)
_cell_angle_alpha                93.11
_cell_angle_beta                 92.3180(10)
_cell_angle_gamma                92.3180(10)
_cell_volume                     2677.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9718
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      72.52

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4482
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_process_details   'SADABS, R. Blesssing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40662
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         72.64
_reflns_number_total             10406
_reflns_number_gt                9561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0310P)²+3.4326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10406
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
Ti1 Ti 0.35901(3) 0.30477(2) 0.33751(2) 0.00953(9) Uani 1 1 d . . .
Ni1 Ni 0.26022(3) 0.29192(2) 0.20370(2) 0.00986(9) Uani 1 1 d . . .
P1 P 0.15062(4) 0.39660(3) 0.25348(3) 0.01105(11) Uani 1 1 d . . .
P2 P 0.26121(4) 0.14070(3) 0.19343(3) 0.01118(11) Uani 1 1 d . . .
P3 P 0.38377(4) 0.35180(3) 0.11692(3) 0.01152(11) Uani 1 1 d . . .
P4 P 0.27437(4) 0.19629(3) 0.46516(3) 0.01297(11) Uani 1 1 d . . .
N1 N 0.26511(13) 0.39335(11) 0.41172(11) 0.0113(3) Uani 1 1 d . . .
N2 N 0.43399(13) 0.18339(11) 0.29592(12) 0.0124(3) Uani 1 1 d . . .
N3 N 0.45064(13) 0.40940(12) 0.29029(12) 0.0136(3) Uani 1 1 d . . .
N4 N 0.44901(13) 0.29783(12) 0.46160(12) 0.0141(3) Uani 1 1 d . . .
C1 C 0.17432(16) 0.42698(14) 0.37324(14) 0.0127(4) Uani 1 1 d . . .
C2 C 0.27657(17) 0.43305(14) 0.49945(14) 0.0153(4) Uani 1 1 d . . .
H3 H 0.3323 0.4222 0.5424 0.018 Uiso 1 1 calc R . .
C3 C 0.19606(18) 0.49101(15) 0.51679(15) 0.0183(4) Uani 1 1 d . . .
H1 H 0.1865 0.5264 0.5726 0.022 Uiso 1 1 calc R . .
C4 C 0.13047(17) 0.48790(14) 0.43610(15) 0.0175(4) Uani 1 1 d . . .
H2 H 0.0686 0.5209 0.4267 0.021 Uiso 1 1 calc R . .
C5 C 0.14926(16) 0.50978(14) 0.20277(14) 0.0145(4) Uani 1 1 d . . .
C6 C 0.07540(18) 0.53185(16) 0.13546(16) 0.0200(4) Uani 1 1 d . . .
H8 H 0.0238 0.4867 0.1121 0.024 Uiso 1 1 calc R . .
C7 C 0.07705(19) 0.62015(17) 0.10231(16) 0.0241(5) Uani 1 1 d . . .
H4 H 0.0264 0.6350 0.0563 0.029 Uiso 1 1 calc R . .
C8 C 0.1517(2) 0.68610(16) 0.13570(16) 0.0239(5) Uani 1 1 d . . .
H5 H 0.1522 0.7464 0.1132 0.029 Uiso 1 1 calc R . .
C9 C 0.22609(19) 0.66412(16) 0.20232(16) 0.0221(5) Uani 1 1 d . . .
H6 H 0.2776 0.7096 0.2255 0.027 Uiso 1 1 calc R . .
C10 C 0.22573(17) 0.57640(15) 0.23530(15) 0.0184(4) Uani 1 1 d . . .
H7 H 0.2776 0.5615 0.2802 0.022 Uiso 1 1 calc R . .
C11 C 0.01617(16) 0.34844(14) 0.23481(15) 0.0151(4) Uani 1 1 d . . .
C12 C -0.01110(18) 0.29814(15) 0.15159(16) 0.0200(5) Uani 1 1 d . . .
H13 H 0.0372 0.2954 0.1035 0.024 Uiso 1 1 calc R . .
C13 C -0.10859(19) 0.25220(17) 0.13904(18) 0.0266(5) Uani 1 1 d . . .
H9 H -0.1270 0.2187 0.0822 0.032 Uiso 1 1 calc R . .
C14 C -0.17912(19) 0.25506(19) 0.20927(19) 0.0305(6) Uani 1 1 d . . .
H10 H -0.2451 0.2223 0.2011 0.037 Uiso 1 1 calc R . .
C15 C -0.15321(19) 0.30575(19) 0.29125(18) 0.0283(5) Uani 1 1 d . . .
H11 H -0.2019 0.3085 0.3390 0.034 Uiso 1 1 calc R . .
C16 C -0.05612(17) 0.35258(16) 0.30394(16) 0.0211(5) Uani 1 1 d . . .
H12 H -0.0391 0.3876 0.3602 0.025 Uiso 1 1 calc R . .
C17 C 0.24486(17) 0.10315(14) 0.07031(15) 0.0155(4) Uani 1 1 d . . .
C18 C 0.32883(17) 0.08537(15) 0.01525(15) 0.0182(4) Uani 1 1 d . . .
H18 H 0.3981 0.0888 0.0419 0.022 Uiso 1 1 calc R . .
C19 C 0.3122(2) 0.06250(17) -0.07893(16) 0.0255(5) Uani 1 1 d . . .
H14 H 0.3702 0.0500 -0.1160 0.031 Uiso 1 1 calc R . .
C20 C 0.2120(2) 0.0579(2) -0.11844(18) 0.0361(6) Uani 1 1 d . . .
H15 H 0.2010 0.0429 -0.1828 0.043 Uiso 1 1 calc R . .
C21 C 0.1272(2) 0.0753(2) -0.06391(19) 0.0407(7) Uani 1 1 d . . .
H16 H 0.0581 0.0717 -0.0910 0.049 Uiso 1 1 calc R . .
C22 C 0.14312(19) 0.09779(19) 0.02999(17) 0.0284(5) Uani 1 1 d . . .
H17 H 0.0849 0.1096 0.0670 0.034 Uiso 1 1 calc R . .
C23 C 0.16391(16) 0.06452(14) 0.24318(14) 0.0143(4) Uani 1 1 d . . .
C24 C 0.18003(19) -0.02957(15) 0.24930(16) 0.0209(5) Uani 1 1 d . . .
H23 H 0.2451 -0.0539 0.2330 0.025 Uiso 1 1 calc R . .
C25 C 0.1012(2) -0.08727(16) 0.27907(17) 0.0251(5) Uani 1 1 d . . .
H22 H 0.1124 -0.1513 0.2834 0.030 Uiso 1 1 calc R . .
C26 C 0.00573(19) -0.05264(17) 0.30272(16) 0.0251(5) Uani 1 1 d . . .
H21 H -0.0484 -0.0928 0.3227 0.030 Uiso 1 1 calc R . .
C27 C -0.01036(18) 0.04045(17) 0.29712(16) 0.0221(5) Uani 1 1 d . . .
H20 H -0.0757 0.0644 0.3132 0.027 Uiso 1 1 calc R . .
C28 C 0.06875(17) 0.09912(15) 0.26809(15) 0.0170(4) Uani 1 1 d . . .
H19 H 0.0577 0.1633 0.2653 0.020 Uiso 1 1 calc R . .
C29 C 0.38908(16) 0.11455(14) 0.23526(14) 0.0131(4) Uani 1 1 d . . .
C30 C 0.52985(16) 0.15325(15) 0.32363(15) 0.0163(4) Uani 1 1 d . . .
H24 H 0.5780 0.1862 0.3663 0.020 Uiso 1 1 calc R . .
C31 C 0.54649(17) 0.06832(15) 0.28071(16) 0.0198(4) Uani 1 1 d . . .
H26 H 0.6075 0.0335 0.2876 0.024 Uiso 1 1 calc R . .
C32 C 0.45630(17) 0.04280(15) 0.22473(15) 0.0182(4) Uani 1 1 d . . .
H25 H 0.4441 -0.0127 0.1872 0.022 Uiso 1 1 calc R . .
C33 C 0.46464(16) 0.42264(14) 0.19680(14) 0.0129(4) Uani 1 1 d . . .
C34 C 0.51549(18) 0.47390(15) 0.33864(15) 0.0198(5) Uani 1 1 d . . .
H27 H 0.5213 0.4819 0.4041 0.024 Uiso 1 1 calc R . .
C35 C 0.57090(19) 0.52545(16) 0.27900(16) 0.0224(5) Uani 1 1 d . . .
H28 H 0.6213 0.5740 0.2958 0.027 Uiso 1 1 calc R . .
C36 C 0.53933(17) 0.49321(15) 0.18856(15) 0.0174(4) Uani 1 1 d . . .
H29 H 0.5644 0.5155 0.1328 0.021 Uiso 1 1 calc R . .
C37 C 0.31917(16) 0.42301(15) 0.03435(14) 0.0147(4) Uani 1 1 d . . .
C38 C 0.33560(17) 0.51821(15) 0.03479(15) 0.0166(4) Uani 1 1 d . . .
H34 H 0.3833 0.5490 0.0793 0.020 Uiso 1 1 calc R . .
C39 C 0.28245(18) 0.56870(16) -0.02967(16) 0.0211(5) Uani 1 1 d . . .
H33 H 0.2936 0.6339 -0.0287 0.025 Uiso 1 1 calc R . .
C40 C 0.21363(19) 0.52461(18) -0.09489(17) 0.0268(5) Uani 1 1 d . . .
H32 H 0.1785 0.5592 -0.1395 0.032 Uiso 1 1 calc R . .
C41 C 0.1958(2) 0.43007(19) -0.09530(18) 0.0298(6) Uani 1 1 d . . .
H31 H 0.1481 0.3998 -0.1402 0.036 Uiso 1 1 calc R . .
C42 C 0.24711(18) 0.37895(16) -0.03048(17) 0.0230(5) Uani 1 1 d . . .
H30 H 0.2333 0.3141 -0.0302 0.028 Uiso 1 1 calc R . .
C43 C 0.47369(16) 0.28508(14) 0.04636(15) 0.0141(4) Uani 1 1 d . . .
C44 C 0.54391(16) 0.23102(14) 0.09319(15) 0.0165(4) Uani 1 1 d . . .
H39 H 0.5459 0.2321 0.1588 0.020 Uiso 1 1 calc R . .
C45 C 0.61096(17) 0.17559(15) 0.04392(17) 0.0203(5) Uani 1 1 d . . .
H38 H 0.6580 0.1383 0.0761 0.024 Uiso 1 1 calc R . .
C46 C 0.60965(18) 0.17443(16) -0.05189(17) 0.0240(5) Uani 1 1 d . . .
H37 H 0.6559 0.1367 -0.0853 0.029 Uiso 1 1 calc R . .
C47 C 0.54088(19) 0.22834(17) -0.09838(16) 0.0240(5) Uani 1 1 d . . .
H36 H 0.5401 0.2279 -0.1639 0.029 Uiso 1 1 calc R . .
C48 C 0.47279(17) 0.28330(15) -0.05004(15) 0.0180(4) Uani 1 1 d . . .
H35 H 0.4254 0.3199 -0.0827 0.022 Uiso 1 1 calc R . .
C49 C 0.39651(17) 0.23956(14) 0.51904(15) 0.0164(4) Uani 1 1 d . . .
C50 C 0.26800(17) 0.07189(14) 0.47741(14) 0.0162(4) Uani 1 1 d . . .
C51 C 0.35604(18) 0.02218(16) 0.45829(16) 0.0220(5) Uani 1 1 d . . .
H44 H 0.4187 0.0536 0.4419 0.026 Uiso 1 1 calc R . .
C52 C 0.3527(2) -0.07275(17) 0.46298(18) 0.0269(5) Uani 1 1 d . . .
H43 H 0.4132 -0.1064 0.4504 0.032 Uiso 1 1 calc R . .
C53 C 0.2609(2) -0.11902(16) 0.48613(18) 0.0269(5) Uani 1 1 d . . .
H42 H 0.2588 -0.1843 0.4895 0.032 Uiso 1 1 calc R . .
C54 C 0.1729(2) -0.07037(16) 0.50414(17) 0.0262(5) Uani 1 1 d . . .
H41 H 0.1101 -0.1022 0.5196 0.031 Uiso 1 1 calc R . .
C55 C 0.17589(19) 0.02510(16) 0.49978(16) 0.0213(5) Uani 1 1 d . . .
H40 H 0.1151 0.0585 0.5121 0.026 Uiso 1 1 calc R . .
C56 C 0.16898(18) 0.23682(14) 0.53679(15) 0.0178(4) Uani 1 1 d . . .
C57 C 0.1821(2) 0.25064(17) 0.63258(17) 0.0285(5) Uani 1 1 d . . .
H49 H 0.2470 0.2384 0.6628 0.034 Uiso 1 1 calc R . .
C58 C 0.0997(3) 0.28245(19) 0.68365(19) 0.0372(7) Uani 1 1 d . . .
H45 H 0.1085 0.2911 0.7489 0.045 Uiso 1 1 calc R . .
C59 C 0.0057(2) 0.30145(17) 0.6410(2) 0.0348(7) Uani 1 1 d . . .
H46 H -0.0494 0.3247 0.6763 0.042 Uiso 1 1 calc R . .
C60 C -0.0081(2) 0.28658(16) 0.5463(2) 0.0292(6) Uani 1 1 d . . .
H47 H -0.0734 0.2985 0.5166 0.035 Uiso 1 1 calc R . .
C61 C 0.07318(18) 0.25426(15) 0.49444(17) 0.0216(5) Uani 1 1 d . . .
H48 H 0.0630 0.2440 0.4294 0.026 Uiso 1 1 calc R . .
C62 C 0.4546(2) 0.23238(16) 0.60044(16) 0.0244(5) Uani 1 1 d . . .
H52 H 0.4364 0.1971 0.6512 0.029 Uiso 1 1 calc R . .
C63 C 0.54651(19) 0.28797(16) 0.59303(17) 0.0260(5) Uani 1 1 d . . .
H51 H 0.6023 0.2974 0.6383 0.031 Uiso 1 1 calc R . .
C64 C 0.54085(17) 0.32642(15) 0.50797(16) 0.0193(4) Uani 1 1 d . . .
H50 H 0.5930 0.3667 0.4851 0.023 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 2.0433(17) . ?
Ti1 N1 2.0800(17) . ?
Ti1 N4 2.1053(17) . ?
Ti1 N2 2.1089(17) . ?
Ti1 Ni1 2.2665(5) . ?
Ti1 P4 2.7224(7) . ?
Ni1 P2 2.1906(6) . ?
Ni1 P1 2.2181(6) . ?
Ni1 P3 2.2354(6) . ?
P1 C1 1.779(2) . ?
P1 C11 1.832(2) . ?
P1 C5 1.835(2) . ?
P2 C29 1.782(2) . ?
P2 C23 1.826(2) . ?
P2 C17 1.839(2) . ?
P3 C33 1.776(2) . ?
P3 C37 1.818(2) . ?
P3 C43 1.839(2) . ?
P4 C49 1.791(2) . ?
P4 C50 1.821(2) . ?
P4 C56 1.830(2) . ?
N1 C2 1.368(3) . ?
N1 C1 1.385(3) . ?
N2 C30 1.369(3) . ?
N2 C29 1.385(3) . ?
N3 C34 1.368(3) . ?
N3 C33 1.397(3) . ?
N4 C64 1.366(3) . ?
N4 C49 1.390(3) . ?
C1 C4 1.385(3) . ?
C2 C3 1.377(3) . ?
C2 H3 0.9500 . ?
C3 C4 1.409(3) . ?
C3 H1 0.9500 . ?
C4 H2 0.9500 . ?
C5 C6 1.389(3) . ?
C5 C10 1.395(3) . ?
C6 C7 1.392(3) . ?
C6 H8 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H4 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H5 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H6 0.9500 . ?
C10 H7 0.9500 . ?
C11 C16 1.391(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.389(3) . ?
C12 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H9 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H10 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H11 0.9500 . ?
C16 H12 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C22 1.401(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H14 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H15 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H16 0.9500 . ?
C22 H17 0.9500 . ?
C23 C28 1.387(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.381(3) . ?
C24 H23 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H22 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H21 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H20 0.9500 . ?
C28 H19 0.9500 . ?
C29 C32 1.382(3) . ?
C30 C31 1.378(3) . ?
C30 H24 0.9500 . ?
C31 C32 1.407(3) . ?
C31 H26 0.9500 . ?
C32 H25 0.9500 . ?
C33 C36 1.384(3) . ?
C34 C35 1.373(3) . ?
C34 H27 0.9500 . ?
C35 C36 1.406(3) . ?
C35 H28 0.9500 . ?
C36 H29 0.9500 . ?
C37 C38 1.388(3) . ?
C37 C42 1.399(3) . ?
C38 C39 1.391(3) . ?
C38 H34 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H33 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H32 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H31 0.9500 . ?
C42 H30 0.9500 . ?
C43 C44 1.395(3) . ?
C43 C48 1.396(3) . ?
C44 C45 1.390(3) . ?
C44 H39 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H38 0.9500 . ?
C46 C47 1.379(4) . ?
C46 H37 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H36 0.9500 . ?
C48 H35 0.9500 . ?
C49 C62 1.380(3) . ?
C50 C51 1.389(3) . ?
C50 C55 1.393(3) . ?
C51 C52 1.381(3) . ?
C51 H44 0.9500 . ?
C52 C53 1.390(4) . ?
C52 H43 0.9500 . ?
C53 C54 1.377(4) . ?
C53 H42 0.9500 . ?
C54 C55 1.388(3) . ?
C54 H41 0.9500 . ?
C55 H40 0.9500 . ?
C56 C61 1.386(3) . ?
C56 C57 1.395(3) . ?
C57 C58 1.391(4) . ?
C57 H49 0.9500 . ?
C58 C59 1.372(4) . ?
C58 H45 0.9500 . ?
C59 C60 1.381(4) . ?
C59 H46 0.9500 . ?
C60 C61 1.389(3) . ?
C60 H47 0.9500 . ?
C61 H48 0.9500 . ?
C62 C63 1.408(4) . ?
C62 H52 0.9500 . ?
C63 C64 1.382(3) . ?
C63 H51 0.9500 . ?
C64 H50 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
N3 Ti1 N1 94.10(7) . . ?
N3 Ti1 N4 94.14(7) . . ?
N1 Ti1 N4 86.31(7) . . ?
N3 Ti1 N2 104.42(7) . . ?
N1 Ti1 N2 159.94(7) . . ?
N4 Ti1 N2 84.76(7) . . ?
N3 Ti1 Ni1 91.67(5) . . ?
N1 Ti1 Ni1 97.93(5) . . ?
N4 Ti1 Ni1 172.55(5) . . ?
N2 Ti1 Ni1 89.28(5) . . ?
N3 Ti1 P4 156.67(5) . . ?
N1 Ti1 P4 76.23(5) . . ?
N4 Ti1 P4 64.45(5) . . ?
N2 Ti1 P4 83.72(5) . . ?
Ni1 Ti1 P4 110.50(2) . . ?
P2 Ni1 P1 135.91(2) . . ?
P2 Ni1 P3 110.19(2) . . ?
P1 Ni1 P3 112.47(2) . . ?
P2 Ni1 Ti1 93.82(2) . . ?
P1 Ni1 Ti1 92.78(2) . . ?
P3 Ni1 Ti1 95.47(2) . . ?
C1 P1 C11 109.02(10) . . ?
C1 P1 C5 102.48(9) . . ?
C11 P1 C5 104.80(9) . . ?
C1 P1 Ni1 111.32(7) . . ?
C11 P1 Ni1 108.64(7) . . ?
C5 P1 Ni1 119.99(7) . . ?
C29 P2 C23 109.49(9) . . ?
C29 P2 C17 109.25(10) . . ?
C23 P2 C17 100.87(9) . . ?
C29 P2 Ni1 104.63(7) . . ?
C23 P2 Ni1 124.39(7) . . ?
C17 P2 Ni1 107.66(7) . . ?
C33 P3 C37 109.87(10) . . ?
C33 P3 C43 105.89(9) . . ?
C37 P3 C43 103.60(10) . . ?
C33 P3 Ni1 103.95(7) . . ?
C37 P3 Ni1 107.56(7) . . ?
C43 P3 Ni1 125.51(7) . . ?
C49 P4 C50 106.80(10) . . ?
C49 P4 C56 107.88(10) . . ?
C50 P4 C56 103.07(10) . . ?
C49 P4 Ti1 76.00(7) . . ?
C50 P4 Ti1 133.00(7) . . ?
C56 P4 Ti1 121.06(7) . . ?
C2 N1 C1 106.19(16) . . ?
C2 N1 Ti1 131.55(14) . . ?
C1 N1 Ti1 122.21(13) . . ?
C30 N2 C29 106.12(16) . . ?
C30 N2 Ti1 129.65(14) . . ?
C29 N2 Ti1 124.17(13) . . ?
C34 N3 C33 106.23(17) . . ?
C34 N3 Ti1 129.56(15) . . ?
C33 N3 Ti1 124.01(13) . . ?
C64 N4 C49 106.35(18) . . ?
C64 N4 Ti1 144.75(16) . . ?
C49 N4 Ti1 108.87(13) . . ?
N1 C1 C4 110.03(18) . . ?
N1 C1 P1 114.84(14) . . ?
C4 C1 P1 134.42(16) . . ?
N1 C2 C3 110.45(18) . . ?
N1 C2 H3 124.8 . . ?
C3 C2 H3 124.8 . . ?
C2 C3 C4 107.08(18) . . ?
C2 C3 H1 126.5 . . ?
C4 C3 H1 126.5 . . ?
C1 C4 C3 106.24(18) . . ?
C1 C4 H2 126.9 . . ?
C3 C4 H2 126.9 . . ?
C6 C5 C10 119.3(2) . . ?
C6 C5 P1 123.13(17) . . ?
C10 C5 P1 117.54(16) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H8 120.0 . . ?
C7 C6 H8 120.0 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H4 119.8 . . ?
C6 C7 H4 119.8 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H5 120.1 . . ?
C9 C8 H5 120.1 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H6 119.8 . . ?
C8 C9 H6 119.8 . . ?
C9 C10 C5 120.1(2) . . ?
C9 C10 H7 119.9 . . ?
C5 C10 H7 119.9 . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 P1 121.97(16) . . ?
C12 C11 P1 118.66(17) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H13 119.9 . . ?
C11 C12 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H9 119.9 . . ?
C12 C13 H9 119.9 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H10 120.1 . . ?
C13 C14 H10 120.1 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H11 119.9 . . ?
C16 C15 H11 119.9 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H12 119.8 . . ?
C11 C16 H12 119.8 . . ?
C18 C17 C22 119.1(2) . . ?
C18 C17 P2 122.90(16) . . ?
C22 C17 P2 117.88(17) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H14 119.9 . . ?
C18 C19 H14 119.9 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H15 120.1 . . ?
C21 C20 H15 120.1 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H16 119.9 . . ?
C20 C21 H16 119.9 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H17 119.9 . . ?
C17 C22 H17 119.9 . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 P2 119.40(16) . . ?
C24 C23 P2 121.03(17) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H23 120.1 . . ?
C23 C24 H23 120.1 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H22 119.7 . . ?
C26 C25 H22 119.7 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H21 120.2 . . ?
C25 C26 H21 120.2 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H20 119.9 . . ?
C28 C27 H20 119.9 . . ?
C23 C28 C27 120.3(2) . . ?
C23 C28 H19 119.8 . . ?
C27 C28 H19 119.8 . . ?
C32 C29 N2 110.19(18) . . ?
C32 C29 P2 137.21(16) . . ?
N2 C29 P2 112.59(14) . . ?
N2 C30 C31 110.24(19) . . ?
N2 C30 H24 124.9 . . ?
C31 C30 H24 124.9 . . ?
C30 C31 C32 107.20(19) . . ?
C30 C31 H26 126.4 . . ?
C32 C31 H26 126.4 . . ?
C29 C32 C31 106.23(19) . . ?
C29 C32 H25 126.9 . . ?
C31 C32 H25 126.9 . . ?
C36 C33 N3 109.46(18) . . ?
C36 C33 P3 134.38(17) . . ?
N3 C33 P3 116.13(14) . . ?
N3 C34 C35 110.30(19) . . ?
N3 C34 H27 124.9 . . ?
C35 C34 H27 124.9 . . ?
C34 C35 C36 107.48(19) . . ?
C34 C35 H28 126.3 . . ?
C36 C35 H28 126.3 . . ?
C33 C36 C35 106.51(19) . . ?
C33 C36 H29 126.7 . . ?
C35 C36 H29 126.7 . . ?
C38 C37 C42 119.2(2) . . ?
C38 C37 P3 123.22(16) . . ?
C42 C37 P3 117.60(17) . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H34 119.9 . . ?
C39 C38 H34 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H33 119.8 . . ?
C38 C39 H33 119.8 . . ?
C39 C40 C41 119.9(2) . . ?
C39 C40 H32 120.0 . . ?
C41 C40 H32 120.0 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H31 119.8 . . ?
C42 C41 H31 119.8 . . ?
C41 C42 C37 119.9(2) . . ?
C41 C42 H30 120.0 . . ?
C37 C42 H30 120.0 . . ?
C44 C43 C48 119.07(19) . . ?
C44 C43 P3 116.97(16) . . ?
C48 C43 P3 123.92(16) . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H39 120.0 . . ?
C43 C44 H39 120.0 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H38 119.8 . . ?
C44 C45 H38 119.8 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H37 120.2 . . ?
C45 C46 H37 120.2 . . ?
C46 C47 C48 120.5(2) . . ?
C46 C47 H36 119.8 . . ?
C48 C47 H36 119.8 . . ?
C47 C48 C43 120.3(2) . . ?
C47 C48 H35 119.8 . . ?
C43 C48 H35 119.8 . . ?
C62 C49 N4 110.17(19) . . ?
C62 C49 P4 139.15(19) . . ?
N4 C49 P4 110.68(15) . . ?
C51 C50 C55 119.5(2) . . ?
C51 C50 P4 118.57(17) . . ?
C55 C50 P4 121.81(17) . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H44 119.9 . . ?
C50 C51 H44 119.9 . . ?
C51 C52 C53 120.1(2) . . ?
C51 C52 H43 120.0 . . ?
C53 C52 H43 120.0 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H42 120.0 . . ?
C52 C53 H42 120.0 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H41 120.0 . . ?
C55 C54 H41 120.0 . . ?
C54 C55 C50 120.1(2) . . ?
C54 C55 H40 120.0 . . ?
C50 C55 H40 120.0 . . ?
C61 C56 C57 119.1(2) . . ?
C61 C56 P4 118.88(17) . . ?
C57 C56 P4 122.06(19) . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H49 120.2 . . ?
C56 C57 H49 120.2 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H45 119.6 . . ?
C57 C58 H45 119.6 . . ?
C58 C59 C60 119.6(2) . . ?
C58 C59 H46 120.2 . . ?
C60 C59 H46 120.2 . . ?
C59 C60 C61 120.2(3) . . ?
C59 C60 H47 119.9 . . ?
C61 C60 H47 119.9 . . ?
C56 C61 C60 120.5(2) . . ?
C56 C61 H48 119.7 . . ?
C60 C61 H48 119.7 . . ?
C49 C62 C63 106.0(2) . . ?
C49 C62 H52 127.0 . . ?
C63 C62 H52 127.0 . . ?
C64 C63 C62 107.6(2) . . ?
C64 C63 H51 126.2 . . ?
C62 C63 H51 126.2 . . ?
N4 C64 C63 109.8(2) . . ?
N4 C64 H50 125.1 . . ?
C63 C64 H50 125.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ti1 Ni1 P2 135.08(5) . . . . ?
N1 Ti1 Ni1 P2 -130.55(5) . . . . ?
N4 Ti1 Ni1 P2 -6.2(4) . . . . ?
N2 Ti1 Ni1 P2 30.67(5) . . . . ?
P4 Ti1 Ni1 P2 -52.35(2) . . . . ?
N3 Ti1 Ni1 P1 -88.54(5) . . . . ?
N1 Ti1 Ni1 P1 5.83(5) . . . . ?
N4 Ti1 Ni1 P1 130.2(4) . . . . ?
N2 Ti1 Ni1 P1 167.05(5) . . . . ?
P4 Ti1 Ni1 P1 84.03(2) . . . . ?
N3 Ti1 Ni1 P3 24.35(5) . . . . ?
N1 Ti1 Ni1 P3 118.73(5) . . . . ?
N4 Ti1 Ni1 P3 -116.9(4) . . . . ?
N2 Ti1 Ni1 P3 -80.05(5) . . . . ?
P4 Ti1 Ni1 P3 -163.07(2) . . . . ?
P2 Ni1 P1 C1 89.22(8) . . . . ?
P3 Ni1 P1 C1 -106.26(7) . . . . ?
Ti1 Ni1 P1 C1 -9.17(7) . . . . ?
P2 Ni1 P1 C11 -30.84(8) . . . . ?
P3 Ni1 P1 C11 133.68(7) . . . . ?
Ti1 Ni1 P1 C11 -129.23(7) . . . . ?
P2 Ni1 P1 C5 -151.24(8) . . . . ?
P3 Ni1 P1 C5 13.28(9) . . . . ?
Ti1 Ni1 P1 C5 110.37(8) . . . . ?
P1 Ni1 P2 C29 -134.88(7) . . . . ?
P3 Ni1 P2 C29 60.35(7) . . . . ?
Ti1 Ni1 P2 C29 -36.91(7) . . . . ?
P1 Ni1 P2 C23 -8.26(9) . . . . ?
P3 Ni1 P2 C23 -173.03(8) . . . . ?
Ti1 Ni1 P2 C23 89.71(8) . . . . ?
P1 Ni1 P2 C17 108.97(8) . . . . ?
P3 Ni1 P2 C17 -55.80(8) . . . . ?
Ti1 Ni1 P2 C17 -153.06(7) . . . . ?
P2 Ni1 P3 C33 -121.40(7) . . . . ?
P1 Ni1 P3 C33 70.01(7) . . . . ?
Ti1 Ni1 P3 C33 -25.28(7) . . . . ?
P2 Ni1 P3 C37 122.12(7) . . . . ?
P1 Ni1 P3 C37 -46.47(8) . . . . ?
Ti1 Ni1 P3 C37 -141.77(7) . . . . ?
P2 Ni1 P3 C43 0.19(9) . . . . ?
P1 Ni1 P3 C43 -168.40(9) . . . . ?
Ti1 Ni1 P3 C43 96.30(9) . . . . ?
N3 Ti1 P4 C49 -25.44(15) . . . . ?
N1 Ti1 P4 C49 -92.96(9) . . . . ?
N4 Ti1 P4 C49 -0.46(9) . . . . ?
N2 Ti1 P4 C49 86.73(8) . . . . ?
Ni1 Ti1 P4 C49 173.59(7) . . . . ?
N3 Ti1 P4 C50 -125.50(16) . . . . ?
N1 Ti1 P4 C50 166.98(11) . . . . ?
N4 Ti1 P4 C50 -100.52(11) . . . . ?
N2 Ti1 P4 C50 -13.33(11) . . . . ?
Ni1 Ti1 P4 C50 73.53(10) . . . . ?
N3 Ti1 P4 C56 77.22(16) . . . . ?
N1 Ti1 P4 C56 9.70(10) . . . . ?
N4 Ti1 P4 C56 102.20(10) . . . . ?
N2 Ti1 P4 C56 -170.61(10) . . . . ?
Ni1 Ti1 P4 C56 -83.75(9) . . . . ?
N3 Ti1 N1 C2 -86.41(18) . . . . ?
N4 Ti1 N1 C2 7.48(18) . . . . ?
N2 Ti1 N1 C2 71.2(3) . . . . ?
Ni1 Ti1 N1 C2 -178.67(17) . . . . ?
P4 Ti1 N1 C2 72.06(18) . . . . ?
N3 Ti1 N1 C1 90.50(15) . . . . ?
N4 Ti1 N1 C1 -175.60(16) . . . . ?
N2 Ti1 N1 C1 -111.9(2) . . . . ?
Ni1 Ti1 N1 C1 -1.76(15) . . . . ?
P4 Ti1 N1 C1 -111.02(15) . . . . ?
N3 Ti1 N2 C30 65.95(19) . . . . ?
N1 Ti1 N2 C30 -90.9(3) . . . . ?
N4 Ti1 N2 C30 -27.00(18) . . . . ?
Ni1 Ti1 N2 C30 157.48(18) . . . . ?
P4 Ti1 N2 C30 -91.80(18) . . . . ?
N3 Ti1 N2 C29 -117.44(16) . . . . ?
N1 Ti1 N2 C29 85.7(2) . . . . ?
N4 Ti1 N2 C29 149.62(17) . . . . ?
Ni1 Ti1 N2 C29 -25.90(16) . . . . ?
P4 Ti1 N2 C29 84.82(16) . . . . ?
N1 Ti1 N3 C34 63.13(19) . . . . ?
N4 Ti1 N3 C34 -23.46(19) . . . . ?
N2 Ti1 N3 C34 -109.10(19) . . . . ?
Ni1 Ti1 N3 C34 161.21(19) . . . . ?
P4 Ti1 N3 C34 -1.0(3) . . . . ?
N1 Ti1 N3 C33 -122.78(16) . . . . ?
N4 Ti1 N3 C33 150.63(16) . . . . ?
N2 Ti1 N3 C33 64.98(17) . . . . ?
Ni1 Ti1 N3 C33 -24.70(16) . . . . ?
P4 Ti1 N3 C33 173.09(11) . . . . ?
N3 Ti1 N4 C64 -11.4(3) . . . . ?
N1 Ti1 N4 C64 -105.3(3) . . . . ?
N2 Ti1 N4 C64 92.7(3) . . . . ?
Ni1 Ti1 N4 C64 129.7(4) . . . . ?
P4 Ti1 N4 C64 178.3(3) . . . . ?
N3 Ti1 N4 C49 170.95(14) . . . . ?
N1 Ti1 N4 C49 77.10(14) . . . . ?
N2 Ti1 N4 C49 -84.92(14) . . . . ?
Ni1 Ti1 N4 C49 -47.9(5) . . . . ?
P4 Ti1 N4 C49 0.60(11) . . . . ?
C2 N1 C1 C4 0.7(2) . . . . ?
Ti1 N1 C1 C4 -176.87(14) . . . . ?
C2 N1 C1 P1 172.50(14) . . . . ?
Ti1 N1 C1 P1 -5.1(2) . . . . ?
C11 P1 C1 N1 129.72(15) . . . . ?
C5 P1 C1 N1 -119.60(15) . . . . ?
Ni1 P1 C1 N1 9.88(16) . . . . ?
C11 P1 C1 C4 -61.1(2) . . . . ?
C5 P1 C1 C4 49.6(2) . . . . ?
Ni1 P1 C1 C4 179.0(2) . . . . ?
C1 N1 C2 C3 -0.4(2) . . . . ?
Ti1 N1 C2 C3 176.86(15) . . . . ?
N1 C2 C3 C4 0.0(2) . . . . ?
N1 C1 C4 C3 -0.7(2) . . . . ?
P1 C1 C4 C3 -170.27(18) . . . . ?
C2 C3 C4 C1 0.5(2) . . . . ?
C1 P1 C5 C6 -136.42(19) . . . . ?
C11 P1 C5 C6 -22.6(2) . . . . ?
Ni1 P1 C5 C6 99.70(18) . . . . ?
C1 P1 C5 C10 42.58(18) . . . . ?
C11 P1 C5 C10 156.39(17) . . . . ?
Ni1 P1 C5 C10 -81.31(17) . . . . ?
C10 C5 C6 C7 -1.1(3) . . . . ?
P1 C5 C6 C7 177.87(18) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C5 -1.1(3) . . . . ?
C6 C5 C10 C9 1.6(3) . . . . ?
P1 C5 C10 C9 -177.44(17) . . . . ?
C1 P1 C11 C16 10.1(2) . . . . ?
C5 P1 C11 C16 -99.06(19) . . . . ?
Ni1 P1 C11 C16 131.54(17) . . . . ?
C1 P1 C11 C12 -163.53(16) . . . . ?
C5 P1 C11 C12 87.35(18) . . . . ?
Ni1 P1 C11 C12 -42.05(18) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
P1 C11 C12 C13 172.99(17) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
P1 C11 C16 C15 -172.19(18) . . . . ?
C29 P2 C17 C18 -18.3(2) . . . . ?
C23 P2 C17 C18 -133.57(19) . . . . ?
Ni1 P2 C17 C18 94.77(18) . . . . ?
C29 P2 C17 C22 165.54(18) . . . . ?
C23 P2 C17 C22 50.3(2) . . . . ?
Ni1 P2 C17 C22 -81.39(19) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
P2 C17 C18 C19 -176.10(17) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
P2 C17 C22 C21 176.1(2) . . . . ?
C29 P2 C23 C28 142.31(17) . . . . ?
C17 P2 C23 C28 -102.60(18) . . . . ?
Ni1 P2 C23 C28 17.8(2) . . . . ?
C29 P2 C23 C24 -43.2(2) . . . . ?
C17 P2 C23 C24 71.92(19) . . . . ?
Ni1 P2 C23 C24 -167.71(15) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
P2 C23 C24 C25 -173.88(18) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C24 C23 C28 C27 -1.2(3) . . . . ?
P2 C23 C28 C27 173.39(17) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C30 N2 C29 C32 -0.4(2) . . . . ?
Ti1 N2 C29 C32 -177.74(14) . . . . ?
C30 N2 C29 P2 178.69(14) . . . . ?
Ti1 N2 C29 P2 1.4(2) . . . . ?
C23 P2 C29 C32 69.2(3) . . . . ?
C17 P2 C29 C32 -40.4(3) . . . . ?
Ni1 P2 C29 C32 -155.5(2) . . . . ?
C23 P2 C29 N2 -109.66(15) . . . . ?
C17 P2 C29 N2 140.74(15) . . . . ?
Ni1 P2 C29 N2 25.71(16) . . . . ?
C29 N2 C30 C31 1.0(2) . . . . ?
Ti1 N2 C30 C31 178.08(15) . . . . ?
N2 C30 C31 C32 -1.2(3) . . . . ?
N2 C29 C32 C31 -0.2(2) . . . . ?
P2 C29 C32 C31 -179.08(19) . . . . ?
C30 C31 C32 C29 0.8(3) . . . . ?
C34 N3 C33 C36 1.4(2) . . . . ?
Ti1 N3 C33 C36 -173.83(14) . . . . ?
C34 N3 C33 P3 -176.56(15) . . . . ?
Ti1 N3 C33 P3 8.2(2) . . . . ?
C37 P3 C33 C36 -48.5(2) . . . . ?
C43 P3 C33 C36 62.8(2) . . . . ?
Ni1 P3 C33 C36 -163.4(2) . . . . ?
C37 P3 C33 N3 128.84(15) . . . . ?
C43 P3 C33 N3 -119.88(16) . . . . ?
Ni1 P3 C33 N3 13.99(16) . . . . ?
C33 N3 C34 C35 -1.3(3) . . . . ?
Ti1 N3 C34 C35 173.63(16) . . . . ?
N3 C34 C35 C36 0.6(3) . . . . ?
N3 C33 C36 C35 -1.0(2) . . . . ?
P3 C33 C36 C35 176.43(18) . . . . ?
C34 C35 C36 C33 0.3(3) . . . . ?
C33 P3 C37 C38 1.8(2) . . . . ?
C43 P3 C37 C38 -110.99(18) . . . . ?
Ni1 P3 C37 C38 114.30(17) . . . . ?
C33 P3 C37 C42 -176.14(17) . . . . ?
C43 P3 C37 C42 71.10(19) . . . . ?
Ni1 P3 C37 C42 -63.61(18) . . . . ?
C42 C37 C38 C39 -1.2(3) . . . . ?
P3 C37 C38 C39 -179.11(17) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C40 C41 C42 C37 -1.5(4) . . . . ?
C38 C37 C42 C41 2.2(3) . . . . ?
P3 C37 C42 C41 -179.80(19) . . . . ?
C33 P3 C43 C44 57.14(18) . . . . ?
C37 P3 C43 C44 172.77(16) . . . . ?
Ni1 P3 C43 C44 -63.59(18) . . . . ?
C33 P3 C43 C48 -125.14(18) . . . . ?
C37 P3 C43 C48 -9.5(2) . . . . ?
Ni1 P3 C43 C48 114.12(17) . . . . ?
C48 C43 C44 C45 -0.7(3) . . . . ?
P3 C43 C44 C45 177.13(16) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
C46 C47 C48 C43 0.4(3) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
P3 C43 C48 C47 -177.60(17) . . . . ?
C64 N4 C49 C62 0.4(2) . . . . ?
Ti1 N4 C49 C62 178.95(15) . . . . ?
C64 N4 C49 P4 -179.47(14) . . . . ?
Ti1 N4 C49 P4 -0.88(17) . . . . ?
C50 P4 C49 C62 -47.9(3) . . . . ?
C56 P4 C49 C62 62.3(3) . . . . ?
Ti1 P4 C49 C62 -179.1(3) . . . . ?
C50 P4 C49 N4 131.88(15) . . . . ?
C56 P4 C49 N4 -117.90(15) . . . . ?
Ti1 P4 C49 N4 0.67(13) . . . . ?
C49 P4 C50 C51 -45.4(2) . . . . ?
C56 P4 C50 C51 -158.95(18) . . . . ?
Ti1 P4 C50 C51 40.9(2) . . . . ?
C49 P4 C50 C55 138.54(18) . . . . ?
C56 P4 C50 C55 25.0(2) . . . . ?
Ti1 P4 C50 C55 -135.14(16) . . . . ?
C55 C50 C51 C52 -1.1(3) . . . . ?
P4 C50 C51 C52 -177.23(18) . . . . ?
C50 C51 C52 C53 0.5(4) . . . . ?
C51 C52 C53 C54 0.2(4) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C50 -0.2(4) . . . . ?
C51 C50 C55 C54 0.9(3) . . . . ?
P4 C50 C55 C54 176.91(18) . . . . ?
C49 P4 C56 C61 148.32(17) . . . . ?
C50 P4 C56 C61 -98.94(18) . . . . ?
Ti1 P4 C56 C61 64.21(18) . . . . ?
C49 P4 C56 C57 -31.7(2) . . . . ?
C50 P4 C56 C57 81.0(2) . . . . ?
Ti1 P4 C56 C57 -115.83(18) . . . . ?
C61 C56 C57 C58 -0.7(3) . . . . ?
P4 C56 C57 C58 179.36(19) . . . . ?
C56 C57 C58 C59 -0.7(4) . . . . ?
C57 C58 C59 C60 1.7(4) . . . . ?
C58 C59 C60 C61 -1.2(4) . . . . ?
C57 C56 C61 C60 1.1(3) . . . . ?
P4 C56 C61 C60 -178.91(17) . . . . ?
C59 C60 C61 C56 -0.2(3) . . . . ?
N4 C49 C62 C63 -0.2(3) . . . . ?
P4 C49 C62 C63 179.6(2) . . . . ?
C49 C62 C63 C64 -0.1(3) . . . . ?
C49 N4 C64 C63 -0.4(2) . . . . ?
Ti1 N4 C64 C63 -178.11(19) . . . . ?
C62 C63 C64 N4 0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        72.64
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15091_0m
_database_code_depnum_ccdc_archive 'CCDC 1450734'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            15091
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H58 N4 Ni P4 Zr'
_chemical_formula_sum            'C70 H58 N4 Ni P4 Zr'
_chemical_formula_weight         1229.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   11.2579(5)
_cell_length_b                   23.6880(9)
_cell_length_c                   22.6877(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7780(10)
_cell_angle_gamma                90.00
_cell_volume                     5900.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.728
_cell_measurement_theta_max      72.155

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area codem inega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72954
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         72.62
_reflns_number_total             11655
_reflns_number_gt                10636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHETXTL, Bruker'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0367P)²+3.9831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11655
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Zr1 Zr 0.257277(12) 0.352871(5) 0.293077(6) 0.01174(4) Uani 1 1 d . . .
Ni1 Ni 0.17900(2) 0.438908(11) 0.246673(12) 0.01198(6) Uani 1 1 d . . .
P1 P 0.13504(4) 0.320166(17) 0.386656(18) 0.01454(8) Uani 1 1 d . . .
P2 P 0.24661(4) 0.418012(18) 0.164219(18) 0.01525(8) Uani 1 1 d . . .
P3 P 0.29560(4) 0.492567(16) 0.316197(18) 0.01315(8) Uani 1 1 d . . .
P4 P -0.00853(4) 0.408235(16) 0.237174(18) 0.01315(8) Uani 1 1 d . . .
N1 N 0.30382(13) 0.27039(6) 0.33968(6) 0.0162(3) Uani 1 1 d . . .
N2 N 0.39345(13) 0.34487(6) 0.23892(6) 0.0175(3) Uani 1 1 d . . .
N3 N 0.37494(12) 0.39358(6) 0.37149(6) 0.0137(3) Uani 1 1 d . . .
N4 N 0.09703(13) 0.30734(6) 0.23902(6) 0.0157(3) Uani 1 1 d . . .
C1 C 0.18506(15) 0.34711(7) 0.46336(8) 0.0184(3) Uani 1 1 d . . .
C2 C 0.20264(17) 0.40495(8) 0.47144(9) 0.0239(4) Uani 1 1 d . . .
H1 H 0.1860 0.4294 0.4374 0.029 Uiso 1 1 calc R . .
C3 C 0.24434(18) 0.42729(9) 0.52888(9) 0.0306(4) Uani 1 1 d . . .
H5 H 0.2563 0.4669 0.5338 0.037 Uiso 1 1 calc R . .
C4 C 0.26840(19) 0.39249(11) 0.57869(9) 0.0361(5) Uani 1 1 d . . .
H4 H 0.2975 0.4079 0.6179 0.043 Uiso 1 1 calc R . .
C5 C 0.24996(19) 0.33479(11) 0.57137(9) 0.0359(5) Uani 1 1 d . . .
H2 H 0.2657 0.3107 0.6057 0.043 Uiso 1 1 calc R . .
C6 C 0.20846(17) 0.31206(9) 0.51396(8) 0.0260(4) Uani 1 1 d . . .
H3 H 0.1960 0.2725 0.5092 0.031 Uiso 1 1 calc R . .
C7 C -0.01812(16) 0.29319(7) 0.38484(8) 0.0202(3) Uani 1 1 d . . .
C8 C -0.07014(19) 0.25409(9) 0.34104(9) 0.0296(4) Uani 1 1 d . . .
H10 H -0.0246 0.2399 0.3137 0.036 Uiso 1 1 calc R . .
C9 C -0.1886(2) 0.23568(10) 0.33726(10) 0.0390(5) Uani 1 1 d . . .
H9 H -0.2238 0.2091 0.3071 0.047 Uiso 1 1 calc R . .
C10 C -0.25591(19) 0.25560(11) 0.37676(11) 0.0403(6) Uani 1 1 d . . .
H8 H -0.3365 0.2423 0.3743 0.048 Uiso 1 1 calc R . .
C11 C -0.20557(19) 0.29484(10) 0.41982(10) 0.0364(5) Uani 1 1 d . . .
H7 H -0.2520 0.3090 0.4468 0.044 Uiso 1 1 calc R . .
C12 C -0.08691(17) 0.31392(8) 0.42407(9) 0.0260(4) Uani 1 1 d . . .
H6 H -0.0529 0.3411 0.4538 0.031 Uiso 1 1 calc R . .
C13 C 0.22691(15) 0.25999(7) 0.37888(7) 0.0169(3) Uani 1 1 d . . .
C14 C 0.36533(16) 0.22114(7) 0.33655(8) 0.0209(3) Uani 1 1 d . . .
H11 H 0.4245 0.2157 0.3130 0.025 Uiso 1 1 calc R . .
C15 C 0.32922(17) 0.18047(7) 0.37237(9) 0.0256(4) Uani 1 1 d . . .
H12 H 0.3588 0.1428 0.3778 0.031 Uiso 1 1 calc R . .
C16 C 0.24038(18) 0.20499(7) 0.39939(9) 0.0245(4) Uani 1 1 d . . .
H13 H 0.1982 0.1872 0.4263 0.029 Uiso 1 1 calc R . .
C17 C 0.14830(16) 0.38968(8) 0.09488(8) 0.0199(3) Uani 1 1 d . . .
C18 C 0.10404(18) 0.42282(9) 0.04432(8) 0.0269(4) Uani 1 1 d . . .
H18 H 0.1257 0.4616 0.0446 0.032 Uiso 1 1 calc R . .
C19 C 0.0280(2) 0.39954(10) -0.00691(9) 0.0352(5) Uani 1 1 d . . .
H14 H -0.0014 0.4224 -0.0414 0.042 Uiso 1 1 calc R . .
C20 C -0.00471(19) 0.34326(10) -0.00756(9) 0.0333(5) Uani 1 1 d . . .
H15 H -0.0567 0.3274 -0.0424 0.040 Uiso 1 1 calc R . .
C21 C 0.03868(18) 0.31011(9) 0.04275(9) 0.0293(4) Uani 1 1 d . . .
H16 H 0.0163 0.2714 0.0423 0.035 Uiso 1 1 calc R . .
C22 C 0.11477(17) 0.33284(8) 0.09391(8) 0.0242(4) Uani 1 1 d . . .
H17 H 0.1440 0.3097 0.1283 0.029 Uiso 1 1 calc R . .
C23 C 0.30093(17) 0.48388(8) 0.13778(8) 0.0218(4) Uani 1 1 d . . .
C24 C 0.4035(2) 0.48865(10) 0.11363(10) 0.0360(5) Uani 1 1 d . . .
H23 H 0.4504 0.4561 0.1095 0.043 Uiso 1 1 calc R . .
C25 C 0.4376(2) 0.54144(13) 0.09547(12) 0.0497(7) Uani 1 1 d . . .
H19 H 0.5079 0.5446 0.0790 0.060 Uiso 1 1 calc R . .
C26 C 0.3709(2) 0.58855(11) 0.10106(11) 0.0480(7) Uani 1 1 d . . .
H20 H 0.3955 0.6243 0.0889 0.058 Uiso 1 1 calc R . .
C27 C 0.2681(2) 0.58437(9) 0.12421(10) 0.0420(6) Uani 1 1 d . . .
H21 H 0.2210 0.6170 0.1275 0.050 Uiso 1 1 calc R . .
C28 C 0.2335(2) 0.53214(8) 0.14281(9) 0.0301(4) Uani 1 1 d . . .
H22 H 0.1630 0.5294 0.1591 0.036 Uiso 1 1 calc R . .
C29 C 0.36857(16) 0.36799(8) 0.18113(8) 0.0199(3) Uani 1 1 d . . .
C30 C 0.48879(16) 0.30799(8) 0.24095(9) 0.0234(4) Uani 1 1 d . . .
H24 H 0.5261 0.2863 0.2753 0.028 Uiso 1 1 calc R . .
C31 C 0.52230(18) 0.30692(9) 0.18633(10) 0.0311(4) Uani 1 1 d . . .
H25 H 0.5855 0.2849 0.1763 0.037 Uiso 1 1 calc R . .
C32 C 0.4452(2) 0.34474(9) 0.14801(10) 0.0330(5) Uani 1 1 d . . .
H26 H 0.4457 0.3527 0.1070 0.040 Uiso 1 1 calc R . .
C33 C 0.40578(15) 0.54024(7) 0.29337(7) 0.0174(3) Uani 1 1 d . . .
C34 C 0.49708(17) 0.51540(8) 0.26989(8) 0.0238(4) Uani 1 1 d . . .
H31 H 0.4983 0.4756 0.2651 0.029 Uiso 1 1 calc R . .
C35 C 0.58675(19) 0.54825(9) 0.25327(9) 0.0316(4) Uani 1 1 d . . .
H30 H 0.6496 0.5309 0.2378 0.038 Uiso 1 1 calc R . .
C36 C 0.5839(2) 0.60632(9) 0.25943(9) 0.0342(5) Uani 1 1 d . . .
H29 H 0.6447 0.6289 0.2479 0.041 Uiso 1 1 calc R . .
C37 C 0.4935(2) 0.63146(9) 0.28205(10) 0.0344(5) Uani 1 1 d . . .
H27 H 0.4920 0.6714 0.2860 0.041 Uiso 1 1 calc R . .
C38 C 0.40379(18) 0.59864(8) 0.29935(9) 0.0263(4) Uani 1 1 d . . .
H28 H 0.3416 0.6162 0.3152 0.032 Uiso 1 1 calc R . .
C39 C 0.38783(14) 0.45189(7) 0.37535(7) 0.0135(3) Uani 1 1 d . . .
C40 C 0.45471(15) 0.37193(7) 0.42086(7) 0.0168(3) Uani 1 1 d . . .
H32 H 0.4655 0.3329 0.4300 0.020 Uiso 1 1 calc R . .
C41 C 0.51707(15) 0.41491(7) 0.45539(8) 0.0188(3) Uani 1 1 d . . .
H34 H 0.5770 0.4108 0.4919 0.023 Uiso 1 1 calc R . .
C42 C 0.47528(15) 0.46609(7) 0.42638(8) 0.0175(3) Uani 1 1 d . . .
H33 H 0.5019 0.5030 0.4393 0.021 Uiso 1 1 calc R . .
C43 C 0.20276(15) 0.54010(7) 0.35138(8) 0.0185(3) Uani 1 1 d . . .
C44 C 0.21652(17) 0.54428(7) 0.41369(9) 0.0225(4) Uani 1 1 d . . .
H39 H 0.2813 0.5249 0.4398 0.027 Uiso 1 1 calc R . .
C45 C 0.1358(2) 0.57673(8) 0.43807(11) 0.0334(5) Uani 1 1 d . . .
H38 H 0.1460 0.5796 0.4807 0.040 Uiso 1 1 calc R . .
C46 C 0.0412(2) 0.60473(9) 0.40036(12) 0.0386(5) Uani 1 1 d . . .
H37 H -0.0144 0.6264 0.4170 0.046 Uiso 1 1 calc R . .
C47 C 0.02709(19) 0.60134(8) 0.33850(12) 0.0371(5) Uani 1 1 d . . .
H36 H -0.0379 0.6208 0.3127 0.045 Uiso 1 1 calc R . .
C48 C 0.10780(18) 0.56943(8) 0.31376(10) 0.0279(4) Uani 1 1 d . . .
H35 H 0.0983 0.5676 0.2711 0.033 Uiso 1 1 calc R . .
C49 C -0.10094(15) 0.41851(7) 0.29302(7) 0.0156(3) Uani 1 1 d . . .
C50 C -0.05440(16) 0.45020(7) 0.34438(8) 0.0197(3) Uani 1 1 d . . .
H44 H 0.0265 0.4643 0.3512 0.024 Uiso 1 1 calc R . .
C51 C -0.12550(18) 0.46147(8) 0.38592(9) 0.0273(4) Uani 1 1 d . . .
H40 H -0.0936 0.4835 0.4208 0.033 Uiso 1 1 calc R . .
C52 C -0.24287(18) 0.44045(8) 0.37628(9) 0.0272(4) Uani 1 1 d . . .
H43 H -0.2920 0.4485 0.4043 0.033 Uiso 1 1 calc R . .
C53 C -0.28913(16) 0.40763(8) 0.32566(9) 0.0248(4) Uani 1 1 d . . .
H41 H -0.3689 0.3924 0.3198 0.030 Uiso 1 1 calc R . .
C54 C -0.21961(16) 0.39712(8) 0.28376(8) 0.0214(3) Uani 1 1 d . . .
H42 H -0.2522 0.3754 0.2487 0.026 Uiso 1 1 calc R . .
C55 C -0.09745(15) 0.44719(7) 0.17281(8) 0.0189(3) Uani 1 1 d . . .
C56 C -0.13588(18) 0.42438(9) 0.11514(9) 0.0290(4) Uani 1 1 d . . .
H49 H -0.1188 0.3861 0.1079 0.035 Uiso 1 1 calc R . .
C57 C -0.1995(2) 0.45790(11) 0.06812(10) 0.0407(5) Uani 1 1 d . . .
H45 H -0.2273 0.4420 0.0290 0.049 Uiso 1 1 calc R . .
C58 C -0.2224(2) 0.51382(11) 0.07786(11) 0.0449(6) Uani 1 1 d . . .
H46 H -0.2649 0.5365 0.0454 0.054 Uiso 1 1 calc R . .
C59 C -0.1836(2) 0.53698(10) 0.13469(12) 0.0446(6) Uani 1 1 d . . .
H47 H -0.1989 0.5756 0.1413 0.054 Uiso 1 1 calc R . .
C60 C -0.12211(19) 0.50373(8) 0.18227(10) 0.0304(4) Uani 1 1 d . . .
H48 H -0.0968 0.5197 0.2215 0.036 Uiso 1 1 calc R . .
C61 C -0.01290(15) 0.33487(7) 0.21852(7) 0.0156(3) Uani 1 1 d . . .
C62 C 0.07675(17) 0.25181(7) 0.22226(8) 0.0213(4) Uani 1 1 d . . .
H52 H 0.1360 0.2226 0.2307 0.026 Uiso 1 1 calc R . .
C63 C -0.04287(18) 0.24470(8) 0.19131(9) 0.0254(4) Uani 1 1 d . . .
H51 H -0.0792 0.2105 0.1744 0.031 Uiso 1 1 calc R . .
C64 C -0.10051(16) 0.29747(7) 0.18960(8) 0.0220(4) Uani 1 1 d . . .
H50 H -0.1833 0.3057 0.1720 0.026 Uiso 1 1 calc R . .
C65 C 0.2564(2) 0.74660(12) 0.44259(10) 0.0419(6) Uani 1 1 d . . .
H53 H 0.1701 0.7437 0.4326 0.050 Uiso 1 1 calc R . .
C66 C 0.3107(2) 0.79395(11) 0.47194(10) 0.0405(5) Uani 1 1 d . . .
H58 H 0.2621 0.8238 0.4817 0.049 Uiso 1 1 calc R . .
C67 C 0.4361(2) 0.79779(11) 0.48711(11) 0.0413(5) Uani 1 1 d . . .
H55 H 0.4741 0.8304 0.5072 0.050 Uiso 1 1 calc R . .
C68 C 0.5059(2) 0.75442(11) 0.47308(11) 0.0428(5) Uani 1 1 d . . .
H54 H 0.5922 0.7569 0.4841 0.051 Uiso 1 1 calc R . .
C69 C 0.3263(2) 0.70345(10) 0.42768(10) 0.0372(5) Uani 1 1 d . . .
H57 H 0.2884 0.6711 0.4068 0.045 Uiso 1 1 calc R . .
C70 C 0.4518(2) 0.70738(10) 0.44315(11) 0.0383(5) Uani 1 1 d . . .
H56 H 0.5005 0.6777 0.4331 0.046 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N2 2.1747(14) . ?
Zr1 N3 2.1925(13) . ?
Zr1 N4 2.2234(13) . ?
Zr1 N1 2.2283(13) . ?
Zr1 Ni1 2.3724(3) . ?
Zr1 P1 2.8799(4) . ?
Ni1 P4 2.1979(5) . ?
Ni1 P3 2.2160(5) . ?
Ni1 P2 2.2257(5) . ?
P1 C13 1.7925(17) . ?
P1 C1 1.8220(17) . ?
P1 C7 1.8308(18) . ?
P2 C29 1.7897(18) . ?
P2 C23 1.8250(18) . ?
P2 C17 1.8384(18) . ?
P3 C39 1.7864(17) . ?
P3 C43 1.8347(17) . ?
P3 C33 1.8349(17) . ?
P4 C61 1.7867(17) . ?
P4 C49 1.8247(17) . ?
P4 C55 1.8273(17) . ?
N1 C14 1.366(2) . ?
N1 C13 1.394(2) . ?
N2 C30 1.377(2) . ?
N2 C29 1.391(2) . ?
N3 C40 1.371(2) . ?
N3 C39 1.390(2) . ?
N4 C62 1.374(2) . ?
N4 C61 1.385(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.388(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H5 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C12 1.392(3) . ?
C8 C9 1.388(3) . ?
C8 H10 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H8 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H7 0.9500 . ?
C12 H6 0.9500 . ?
C13 C16 1.381(2) . ?
C14 C15 1.378(3) . ?
C14 H11 0.9500 . ?
C15 C16 1.409(3) . ?
C15 H12 0.9500 . ?
C16 H13 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H14 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H15 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H16 0.9500 . ?
C22 H17 0.9500 . ?
C23 C24 1.388(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.396(3) . ?
C24 H23 0.9500 . ?
C25 C26 1.367(4) . ?
C25 H19 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H20 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H21 0.9500 . ?
C28 H22 0.9500 . ?
C29 C32 1.378(3) . ?
C30 C31 1.373(3) . ?
C30 H24 0.9500 . ?
C31 C32 1.407(3) . ?
C31 H25 0.9500 . ?
C32 H26 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C38 1.391(2) . ?
C34 C35 1.391(3) . ?
C34 H31 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H30 0.9500 . ?
C36 C37 1.372(3) . ?
C36 H29 0.9500 . ?
C37 C38 1.398(3) . ?
C37 H27 0.9500 . ?
C38 H28 0.9500 . ?
C39 C42 1.385(2) . ?
C40 C41 1.378(2) . ?
C40 H32 0.9500 . ?
C41 C42 1.410(2) . ?
C41 H34 0.9500 . ?
C42 H33 0.9500 . ?
C43 C44 1.391(3) . ?
C43 C48 1.397(3) . ?
C44 C45 1.394(3) . ?
C44 H39 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H38 0.9500 . ?
C46 C47 1.379(4) . ?
C46 H37 0.9500 . ?
C47 C48 1.392(3) . ?
C47 H36 0.9500 . ?
C48 H35 0.9500 . ?
C49 C50 1.388(2) . ?
C49 C54 1.401(2) . ?
C50 C51 1.390(2) . ?
C50 H44 0.9500 . ?
C51 C52 1.383(3) . ?
C51 H40 0.9500 . ?
C52 C53 1.389(3) . ?
C52 H43 0.9500 . ?
C53 C54 1.381(3) . ?
C53 H41 0.9500 . ?
C54 H42 0.9500 . ?
C55 C56 1.393(3) . ?
C55 C60 1.394(3) . ?
C56 C57 1.394(3) . ?
C56 H49 0.9500 . ?
C57 C58 1.377(4) . ?
C57 H45 0.9500 . ?
C58 C59 1.380(4) . ?
C58 H46 0.9500 . ?
C59 C60 1.391(3) . ?
C59 H47 0.9500 . ?
C60 H48 0.9500 . ?
C61 C64 1.379(2) . ?
C62 C63 1.384(3) . ?
C62 H52 0.9500 . ?
C63 C64 1.405(3) . ?
C63 H51 0.9500 . ?
C64 H50 0.9500 . ?
C65 C66 1.377(4) . ?
C65 C69 1.377(3) . ?
C65 H53 0.9500 . ?
C66 C67 1.380(3) . ?
C66 H58 0.9500 . ?
C67 C68 1.373(3) . ?
C67 H55 0.9500 . ?
C68 C70 1.375(4) . ?
C68 H54 0.9500 . ?
C69 C70 1.382(3) . ?
C69 H57 0.9500 . ?
C70 H56 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
N2 Zr1 N3 97.00(5) . . ?
N2 Zr1 N4 103.50(5) . . ?
N3 Zr1 N4 158.72(5) . . ?
N2 Zr1 N1 94.05(5) . . ?
N3 Zr1 N1 87.94(5) . . ?
N4 Zr1 N1 85.03(5) . . ?
N2 Zr1 Ni1 93.62(4) . . ?
N3 Zr1 Ni1 94.63(4) . . ?
N4 Zr1 Ni1 89.74(4) . . ?
N1 Zr1 Ni1 171.55(4) . . ?
N2 Zr1 P1 154.77(4) . . ?
N3 Zr1 P1 79.72(4) . . ?
N4 Zr1 P1 79.30(4) . . ?
N1 Zr1 P1 60.98(4) . . ?
Ni1 Zr1 P1 111.537(11) . . ?
P4 Ni1 P3 131.631(19) . . ?
P4 Ni1 P2 110.103(19) . . ?
P3 Ni1 P2 117.840(19) . . ?
P4 Ni1 Zr1 90.801(14) . . ?
P3 Ni1 Zr1 94.214(14) . . ?
P2 Ni1 Zr1 91.114(15) . . ?
C13 P1 C1 108.03(8) . . ?
C13 P1 C7 106.33(8) . . ?
C1 P1 C7 103.55(8) . . ?
C13 P1 Zr1 76.18(6) . . ?
C1 P1 Zr1 120.85(6) . . ?
C7 P1 Zr1 132.73(6) . . ?
C29 P2 C23 109.85(9) . . ?
C29 P2 C17 103.29(8) . . ?
C23 P2 C17 102.30(8) . . ?
C29 P2 Ni1 110.84(6) . . ?
C23 P2 Ni1 106.73(6) . . ?
C17 P2 Ni1 123.18(6) . . ?
C39 P3 C43 107.25(8) . . ?
C39 P3 C33 103.13(8) . . ?
C43 P3 C33 103.35(8) . . ?
C39 P3 Ni1 112.32(5) . . ?
C43 P3 Ni1 110.91(6) . . ?
C33 P3 Ni1 118.89(5) . . ?
C61 P4 C49 107.71(8) . . ?
C61 P4 C55 108.69(8) . . ?
C49 P4 C55 101.05(8) . . ?
C61 P4 Ni1 108.68(6) . . ?
C49 P4 Ni1 124.79(6) . . ?
C55 P4 Ni1 104.83(6) . . ?
C14 N1 C13 106.01(14) . . ?
C14 N1 Zr1 142.43(12) . . ?
C13 N1 Zr1 110.10(10) . . ?
C30 N2 C29 105.92(14) . . ?
C30 N2 Zr1 132.70(12) . . ?
C29 N2 Zr1 118.56(11) . . ?
C40 N3 C39 106.26(13) . . ?
C40 N3 Zr1 131.88(11) . . ?
C39 N3 Zr1 121.61(10) . . ?
C62 N4 C61 106.05(14) . . ?
C62 N4 Zr1 132.99(12) . . ?
C61 N4 Zr1 120.83(10) . . ?
C2 C1 C6 118.88(17) . . ?
C2 C1 P1 118.42(14) . . ?
C6 C1 P1 122.69(14) . . ?
C3 C2 C1 120.53(19) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H5 119.8 . . ?
C2 C3 H5 119.8 . . ?
C3 C4 C5 119.66(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H2 119.9 . . ?
C6 C5 H2 119.9 . . ?
C5 C6 C1 120.25(19) . . ?
C5 C6 H3 119.9 . . ?
C1 C6 H3 119.9 . . ?
C8 C7 C12 119.10(17) . . ?
C8 C7 P1 119.64(15) . . ?
C12 C7 P1 121.12(14) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H10 120.0 . . ?
C7 C8 H10 120.0 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.56(19) . . ?
C11 C10 H8 120.2 . . ?
C9 C10 H8 120.2 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H7 119.8 . . ?
C12 C11 H7 119.8 . . ?
C7 C12 C11 120.1(2) . . ?
C7 C12 H6 119.9 . . ?
C11 C12 H6 119.9 . . ?
C16 C13 N1 110.14(15) . . ?
C16 C13 P1 137.74(14) . . ?
N1 C13 P1 112.07(11) . . ?
N1 C14 C15 110.31(16) . . ?
N1 C14 H11 124.8 . . ?
C15 C14 H11 124.8 . . ?
C14 C15 C16 107.38(15) . . ?
C14 C15 H12 126.3 . . ?
C16 C15 H12 126.3 . . ?
C13 C16 C15 106.15(16) . . ?
C13 C16 H13 126.9 . . ?
C15 C16 H13 126.9 . . ?
C18 C17 C22 119.04(17) . . ?
C18 C17 P2 122.60(14) . . ?
C22 C17 P2 118.35(14) . . ?
C17 C18 C19 120.45(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H14 119.9 . . ?
C18 C19 H14 119.9 . . ?
C19 C20 C21 119.62(18) . . ?
C19 C20 H15 120.2 . . ?
C21 C20 H15 120.2 . . ?
C20 C21 C22 120.63(19) . . ?
C20 C21 H16 119.7 . . ?
C22 C21 H16 119.7 . . ?
C21 C22 C17 120.08(19) . . ?
C21 C22 H17 120.0 . . ?
C17 C22 H17 120.0 . . ?
C24 C23 C28 118.83(19) . . ?
C24 C23 P2 124.60(16) . . ?
C28 C23 P2 116.56(14) . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H23 120.1 . . ?
C25 C24 H23 120.1 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H19 119.6 . . ?
C24 C25 H19 119.6 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H20 119.9 . . ?
C27 C26 H20 119.9 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H21 120.1 . . ?
C28 C27 H21 120.1 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H22 119.6 . . ?
C23 C28 H22 119.6 . . ?
C32 C29 N2 109.68(16) . . ?
C32 C29 P2 133.69(15) . . ?
N2 C29 P2 116.60(12) . . ?
C31 C30 N2 110.45(17) . . ?
C31 C30 H24 124.8 . . ?
N2 C30 H24 124.8 . . ?
C30 C31 C32 106.90(17) . . ?
C30 C31 H25 126.5 . . ?
C32 C31 H25 126.5 . . ?
C29 C32 C31 107.03(18) . . ?
C29 C32 H26 126.5 . . ?
C31 C32 H26 126.5 . . ?
C34 C33 C38 119.23(16) . . ?
C34 C33 P3 116.83(13) . . ?
C38 C33 P3 123.93(14) . . ?
C33 C34 C35 120.65(18) . . ?
C33 C34 H31 119.7 . . ?
C35 C34 H31 119.7 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H30 120.2 . . ?
C34 C35 H30 120.2 . . ?
C37 C36 C35 120.32(18) . . ?
C37 C36 H29 119.8 . . ?
C35 C36 H29 119.8 . . ?
C36 C37 C38 120.34(19) . . ?
C36 C37 H27 119.8 . . ?
C38 C37 H27 119.8 . . ?
C33 C38 C37 119.83(19) . . ?
C33 C38 H28 120.1 . . ?
C37 C38 H28 120.1 . . ?
C42 C39 N3 109.82(14) . . ?
C42 C39 P3 133.20(13) . . ?
N3 C39 P3 116.97(11) . . ?
N3 C40 C41 110.33(15) . . ?
N3 C40 H32 124.8 . . ?
C41 C40 H32 124.8 . . ?
C40 C41 C42 107.12(15) . . ?
C40 C41 H34 126.4 . . ?
C42 C41 H34 126.4 . . ?
C39 C42 C41 106.47(14) . . ?
C39 C42 H33 126.8 . . ?
C41 C42 H33 126.8 . . ?
C44 C43 C48 118.93(17) . . ?
C44 C43 P3 122.66(14) . . ?
C48 C43 P3 118.17(14) . . ?
C43 C44 C45 120.43(19) . . ?
C43 C44 H39 119.8 . . ?
C45 C44 H39 119.8 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H38 120.0 . . ?
C44 C45 H38 120.0 . . ?
C47 C46 C45 120.12(19) . . ?
C47 C46 H37 119.9 . . ?
C45 C46 H37 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H36 119.9 . . ?
C48 C47 H36 119.9 . . ?
C47 C48 C43 120.2(2) . . ?
C47 C48 H35 119.9 . . ?
C43 C48 H35 119.9 . . ?
C50 C49 C54 119.47(16) . . ?
C50 C49 P4 119.20(12) . . ?
C54 C49 P4 121.27(13) . . ?
C49 C50 C51 120.40(16) . . ?
C49 C50 H44 119.8 . . ?
C51 C50 H44 119.8 . . ?
C52 C51 C50 119.78(17) . . ?
C52 C51 H40 120.1 . . ?
C50 C51 H40 120.1 . . ?
C51 C52 C53 120.16(17) . . ?
C51 C52 H43 119.9 . . ?
C53 C52 H43 119.9 . . ?
C54 C53 C52 120.27(17) . . ?
C54 C53 H41 119.9 . . ?
C52 C53 H41 119.9 . . ?
C53 C54 C49 119.90(17) . . ?
C53 C54 H42 120.0 . . ?
C49 C54 H42 120.0 . . ?
C56 C55 C60 119.09(17) . . ?
C56 C55 P4 123.78(14) . . ?
C60 C55 P4 117.05(14) . . ?
C55 C56 C57 119.9(2) . . ?
C55 C56 H49 120.1 . . ?
C57 C56 H49 120.1 . . ?
C58 C57 C56 120.5(2) . . ?
C58 C57 H45 119.7 . . ?
C56 C57 H45 119.7 . . ?
C57 C58 C59 120.0(2) . . ?
C57 C58 H46 120.0 . . ?
C59 C58 H46 120.0 . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 H47 120.0 . . ?
C60 C59 H47 120.0 . . ?
C59 C60 C55 120.4(2) . . ?
C59 C60 H48 119.8 . . ?
C55 C60 H48 119.8 . . ?
C64 C61 N4 110.43(14) . . ?
C64 C61 P4 135.79(14) . . ?
N4 C61 P4 113.75(11) . . ?
N4 C62 C63 109.88(15) . . ?
N4 C62 H52 125.1 . . ?
C63 C62 H52 125.1 . . ?
C62 C63 C64 107.31(15) . . ?
C62 C63 H51 126.3 . . ?
C64 C63 H51 126.3 . . ?
C61 C64 C63 106.32(16) . . ?
C61 C64 H50 126.8 . . ?
C63 C64 H50 126.8 . . ?
C66 C65 C69 120.5(2) . . ?
C66 C65 H53 119.8 . . ?
C69 C65 H53 119.8 . . ?
C65 C66 C67 119.6(2) . . ?
C65 C66 H58 120.2 . . ?
C67 C66 H58 120.2 . . ?
C68 C67 C66 120.0(2) . . ?
C68 C67 H55 120.0 . . ?
C66 C67 H55 120.0 . . ?
C67 C68 C70 120.4(2) . . ?
C67 C68 H54 119.8 . . ?
C70 C68 H54 119.8 . . ?
C65 C69 C70 119.7(2) . . ?
C65 C69 H57 120.2 . . ?
C70 C69 H57 120.2 . . ?
C68 C70 C69 119.8(2) . . ?
C68 C70 H56 120.1 . . ?
C69 C70 H56 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zr1 Ni1 P4 134.29(4) . . . . ?
N3 Zr1 Ni1 P4 -128.37(4) . . . . ?
N4 Zr1 Ni1 P4 30.78(4) . . . . ?
N1 Zr1 Ni1 P4 -20.9(3) . . . . ?
P1 Zr1 Ni1 P4 -47.609(16) . . . . ?
N2 Zr1 Ni1 P3 -93.85(4) . . . . ?
N3 Zr1 Ni1 P3 3.48(4) . . . . ?
N4 Zr1 Ni1 P3 162.63(4) . . . . ?
N1 Zr1 Ni1 P3 111.0(2) . . . . ?
P1 Zr1 Ni1 P3 84.245(16) . . . . ?
N2 Zr1 Ni1 P2 24.17(4) . . . . ?
N3 Zr1 Ni1 P2 121.50(4) . . . . ?
N4 Zr1 Ni1 P2 -79.35(4) . . . . ?
N1 Zr1 Ni1 P2 -131.0(2) . . . . ?
P1 Zr1 Ni1 P2 -157.735(15) . . . . ?
N2 Zr1 P1 C13 -13.16(11) . . . . ?
N3 Zr1 P1 C13 -97.75(7) . . . . ?
N4 Zr1 P1 C13 85.86(7) . . . . ?
N1 Zr1 P1 C13 -4.37(7) . . . . ?
Ni1 Zr1 P1 C13 171.30(5) . . . . ?
N2 Zr1 P1 C1 89.81(11) . . . . ?
N3 Zr1 P1 C1 5.22(7) . . . . ?
N4 Zr1 P1 C1 -171.18(8) . . . . ?
N1 Zr1 P1 C1 98.59(8) . . . . ?
Ni1 Zr1 P1 C1 -85.74(7) . . . . ?
N2 Zr1 P1 C7 -112.77(12) . . . . ?
N3 Zr1 P1 C7 162.64(9) . . . . ?
N4 Zr1 P1 C7 -13.76(9) . . . . ?
N1 Zr1 P1 C7 -103.98(9) . . . . ?
Ni1 Zr1 P1 C7 71.68(8) . . . . ?
P4 Ni1 P2 C29 -113.83(6) . . . . ?
P3 Ni1 P2 C29 72.79(7) . . . . ?
Zr1 Ni1 P2 C29 -22.57(6) . . . . ?
P4 Ni1 P2 C23 126.58(6) . . . . ?
P3 Ni1 P2 C23 -46.80(6) . . . . ?
Zr1 Ni1 P2 C23 -142.16(6) . . . . ?
P4 Ni1 P2 C17 9.04(8) . . . . ?
P3 Ni1 P2 C17 -164.34(7) . . . . ?
Zr1 Ni1 P2 C17 100.30(7) . . . . ?
P4 Ni1 P3 C39 92.42(6) . . . . ?
P2 Ni1 P3 C39 -95.91(6) . . . . ?
Zr1 Ni1 P3 C39 -2.41(6) . . . . ?
P4 Ni1 P3 C43 -27.58(7) . . . . ?
P2 Ni1 P3 C43 144.10(6) . . . . ?
Zr1 Ni1 P3 C43 -122.41(6) . . . . ?
P4 Ni1 P3 C33 -147.12(7) . . . . ?
P2 Ni1 P3 C33 24.55(7) . . . . ?
Zr1 Ni1 P3 C33 118.05(7) . . . . ?
P3 Ni1 P4 C61 -134.31(6) . . . . ?
P2 Ni1 P4 C61 53.53(6) . . . . ?
Zr1 Ni1 P4 C61 -37.95(6) . . . . ?
P3 Ni1 P4 C49 -5.57(7) . . . . ?
P2 Ni1 P4 C49 -177.73(6) . . . . ?
Zr1 Ni1 P4 C49 90.79(7) . . . . ?
P3 Ni1 P4 C55 109.62(6) . . . . ?
P2 Ni1 P4 C55 -62.54(6) . . . . ?
Zr1 Ni1 P4 C55 -154.02(6) . . . . ?
N2 Zr1 N1 C14 -14.68(19) . . . . ?
N3 Zr1 N1 C14 -111.56(19) . . . . ?
N4 Zr1 N1 C14 88.54(19) . . . . ?
Ni1 Zr1 N1 C14 140.5(2) . . . . ?
P1 Zr1 N1 C14 169.1(2) . . . . ?
N2 Zr1 N1 C13 -177.93(11) . . . . ?
N3 Zr1 N1 C13 85.19(11) . . . . ?
N4 Zr1 N1 C13 -74.70(11) . . . . ?
Ni1 Zr1 N1 C13 -22.8(3) . . . . ?
P1 Zr1 N1 C13 5.81(9) . . . . ?
N3 Zr1 N2 C30 77.55(16) . . . . ?
N4 Zr1 N2 C30 -96.72(16) . . . . ?
N1 Zr1 N2 C30 -10.88(16) . . . . ?
Ni1 Zr1 N2 C30 172.67(15) . . . . ?
P1 Zr1 N2 C30 -3.2(2) . . . . ?
N3 Zr1 N2 C29 -124.44(13) . . . . ?
N4 Zr1 N2 C29 61.29(13) . . . . ?
N1 Zr1 N2 C29 147.14(13) . . . . ?
Ni1 Zr1 N2 C29 -29.32(12) . . . . ?
P1 Zr1 N2 C29 154.84(10) . . . . ?
N2 Zr1 N3 C40 -84.67(15) . . . . ?
N4 Zr1 N3 C40 79.8(2) . . . . ?
N1 Zr1 N3 C40 9.16(15) . . . . ?
Ni1 Zr1 N3 C40 -178.90(14) . . . . ?
P1 Zr1 N3 C40 70.02(14) . . . . ?
N2 Zr1 N3 C39 88.74(12) . . . . ?
N4 Zr1 N3 C39 -106.78(16) . . . . ?
N1 Zr1 N3 C39 -177.43(12) . . . . ?
Ni1 Zr1 N3 C39 -5.49(12) . . . . ?
P1 Zr1 N3 C39 -116.57(12) . . . . ?
N2 Zr1 N4 C62 64.68(16) . . . . ?
N3 Zr1 N4 C62 -99.5(2) . . . . ?
N1 Zr1 N4 C62 -28.30(16) . . . . ?
Ni1 Zr1 N4 C62 158.34(16) . . . . ?
P1 Zr1 N4 C62 -89.67(16) . . . . ?
N2 Zr1 N4 C61 -120.26(12) . . . . ?
N3 Zr1 N4 C61 75.58(19) . . . . ?
N1 Zr1 N4 C61 146.76(13) . . . . ?
Ni1 Zr1 N4 C61 -26.60(12) . . . . ?
P1 Zr1 N4 C61 85.39(12) . . . . ?
C13 P1 C1 C2 133.98(14) . . . . ?
C7 P1 C1 C2 -113.53(14) . . . . ?
Zr1 P1 C1 C2 49.61(16) . . . . ?
C13 P1 C1 C6 -44.80(17) . . . . ?
C7 P1 C1 C6 67.70(16) . . . . ?
Zr1 P1 C1 C6 -129.17(13) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
P1 C1 C2 C3 -177.99(14) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
P1 C1 C6 C5 178.08(15) . . . . ?
C13 P1 C7 C8 -46.09(17) . . . . ?
C1 P1 C7 C8 -159.82(15) . . . . ?
Zr1 P1 C7 C8 40.00(18) . . . . ?
C13 P1 C7 C12 138.24(15) . . . . ?
C1 P1 C7 C12 24.51(16) . . . . ?
Zr1 P1 C7 C12 -135.67(13) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
P1 C7 C8 C9 -176.54(15) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
P1 C7 C12 C11 176.73(15) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C14 N1 C13 C16 -0.31(19) . . . . ?
Zr1 N1 C13 C16 169.16(12) . . . . ?
C14 N1 C13 P1 -178.30(11) . . . . ?
Zr1 N1 C13 P1 -8.83(14) . . . . ?
C1 P1 C13 C16 71.0(2) . . . . ?
C7 P1 C13 C16 -39.6(2) . . . . ?
Zr1 P1 C13 C16 -170.6(2) . . . . ?
C1 P1 C13 N1 -111.78(12) . . . . ?
C7 P1 C13 N1 137.60(12) . . . . ?
Zr1 P1 C13 N1 6.60(10) . . . . ?
C13 N1 C14 C15 0.1(2) . . . . ?
Zr1 N1 C14 C15 -163.56(15) . . . . ?
N1 C14 C15 C16 0.2(2) . . . . ?
N1 C13 C16 C15 0.4(2) . . . . ?
P1 C13 C16 C15 177.64(16) . . . . ?
C14 C15 C16 C13 -0.3(2) . . . . ?
C29 P2 C17 C18 -131.72(16) . . . . ?
C23 P2 C17 C18 -17.61(17) . . . . ?
Ni1 P2 C17 C18 102.03(15) . . . . ?
C29 P2 C17 C22 49.88(15) . . . . ?
C23 P2 C17 C22 164.00(14) . . . . ?
Ni1 P2 C17 C22 -76.37(15) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
P2 C17 C18 C19 -178.92(16) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
P2 C17 C22 C21 178.77(14) . . . . ?
C29 P2 C23 C24 21.54(19) . . . . ?
C17 P2 C23 C24 -87.65(17) . . . . ?
Ni1 P2 C23 C24 141.77(16) . . . . ?
C29 P2 C23 C28 -158.26(14) . . . . ?
C17 P2 C23 C28 92.54(15) . . . . ?
Ni1 P2 C23 C28 -38.03(15) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
P2 C23 C24 C25 -179.23(17) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C23 -0.6(3) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
P2 C23 C28 C27 179.61(16) . . . . ?
C30 N2 C29 C32 1.4(2) . . . . ?
Zr1 N2 C29 C32 -161.98(14) . . . . ?
C30 N2 C29 P2 179.67(12) . . . . ?
Zr1 N2 C29 P2 16.29(18) . . . . ?
C23 P2 C29 C32 -57.3(2) . . . . ?
C17 P2 C29 C32 51.3(2) . . . . ?
Ni1 P2 C29 C32 -174.99(19) . . . . ?
C23 P2 C29 N2 124.97(13) . . . . ?
C17 P2 C29 N2 -126.49(14) . . . . ?
Ni1 P2 C29 N2 7.27(15) . . . . ?
C29 N2 C30 C31 -0.9(2) . . . . ?
Zr1 N2 C30 C31 159.12(14) . . . . ?
N2 C30 C31 C32 0.1(2) . . . . ?
N2 C29 C32 C31 -1.4(2) . . . . ?
P2 C29 C32 C31 -179.23(16) . . . . ?
C30 C31 C32 C29 0.8(2) . . . . ?
C39 P3 C33 C34 62.63(15) . . . . ?
C43 P3 C33 C34 174.24(14) . . . . ?
Ni1 P3 C33 C34 -62.40(15) . . . . ?
C39 P3 C33 C38 -116.11(16) . . . . ?
C43 P3 C33 C38 -4.50(17) . . . . ?
Ni1 P3 C33 C38 118.86(14) . . . . ?
C38 C33 C34 C35 0.9(3) . . . . ?
P3 C33 C34 C35 -177.90(15) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C34 C33 C38 C37 -0.3(3) . . . . ?
P3 C33 C38 C37 178.40(15) . . . . ?
C36 C37 C38 C33 -0.3(3) . . . . ?
C40 N3 C39 C42 0.39(18) . . . . ?
Zr1 N3 C39 C42 -174.50(10) . . . . ?
C40 N3 C39 P3 179.41(11) . . . . ?
Zr1 N3 C39 P3 4.51(16) . . . . ?
C43 P3 C39 C42 -60.04(18) . . . . ?
C33 P3 C39 C42 48.66(18) . . . . ?
Ni1 P3 C39 C42 177.85(15) . . . . ?
C43 P3 C39 N3 121.23(12) . . . . ?
C33 P3 C39 N3 -130.07(12) . . . . ?
Ni1 P3 C39 N3 -0.87(13) . . . . ?
C39 N3 C40 C41 -0.05(18) . . . . ?
Zr1 N3 C40 C41 174.11(11) . . . . ?
N3 C40 C41 C42 -0.30(19) . . . . ?
N3 C39 C42 C41 -0.58(18) . . . . ?
P3 C39 C42 C41 -179.37(13) . . . . ?
C40 C41 C42 C39 0.53(19) . . . . ?
C39 P3 C43 C44 5.28(16) . . . . ?
C33 P3 C43 C44 -103.27(15) . . . . ?
Ni1 P3 C43 C44 128.25(13) . . . . ?
C39 P3 C43 C48 -169.08(13) . . . . ?
C33 P3 C43 C48 82.37(15) . . . . ?
Ni1 P3 C43 C48 -46.10(15) . . . . ?
C48 C43 C44 C45 0.8(3) . . . . ?
P3 C43 C44 C45 -173.56(14) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C45 C46 C47 -0.9(3) . . . . ?
C45 C46 C47 C48 0.4(3) . . . . ?
C46 C47 C48 C43 0.7(3) . . . . ?
C44 C43 C48 C47 -1.3(3) . . . . ?
P3 C43 C48 C47 173.28(14) . . . . ?
C61 P4 C49 C50 132.53(14) . . . . ?
C55 P4 C49 C50 -113.57(14) . . . . ?
Ni1 P4 C49 C50 3.39(16) . . . . ?
C61 P4 C49 C54 -50.25(16) . . . . ?
C55 P4 C49 C54 63.64(15) . . . . ?
Ni1 P4 C49 C54 -179.40(11) . . . . ?
C54 C49 C50 C51 -1.0(3) . . . . ?
P4 C49 C50 C51 176.23(14) . . . . ?
C49 C50 C51 C52 0.7(3) . . . . ?
C50 C51 C52 C53 0.8(3) . . . . ?
C51 C52 C53 C54 -1.9(3) . . . . ?
C52 C53 C54 C49 1.5(3) . . . . ?
C50 C49 C54 C53 0.0(3) . . . . ?
P4 C49 C54 C53 -177.26(14) . . . . ?
C61 P4 C55 C56 -13.85(18) . . . . ?
C49 P4 C55 C56 -127.01(16) . . . . ?
Ni1 P4 C55 C56 102.21(15) . . . . ?
C61 P4 C55 C60 169.39(14) . . . . ?
C49 P4 C55 C60 56.24(16) . . . . ?
Ni1 P4 C55 C60 -74.55(15) . . . . ?
C60 C55 C56 C57 -0.9(3) . . . . ?
P4 C55 C56 C57 -177.56(16) . . . . ?
C55 C56 C57 C58 1.5(3) . . . . ?
C56 C57 C58 C59 -0.8(4) . . . . ?
C57 C58 C59 C60 -0.5(4) . . . . ?
C58 C59 C60 C55 1.1(3) . . . . ?
C56 C55 C60 C59 -0.4(3) . . . . ?
P4 C55 C60 C59 176.53(17) . . . . ?
C62 N4 C61 C64 0.12(19) . . . . ?
Zr1 N4 C61 C64 -176.12(12) . . . . ?
C62 N4 C61 P4 178.58(12) . . . . ?
Zr1 N4 C61 P4 2.34(16) . . . . ?
C49 P4 C61 C64 67.0(2) . . . . ?
C55 P4 C61 C64 -41.7(2) . . . . ?
Ni1 P4 C61 C64 -155.25(18) . . . . ?
C49 P4 C61 N4 -110.93(13) . . . . ?
C55 P4 C61 N4 140.38(12) . . . . ?
Ni1 P4 C61 N4 26.83(13) . . . . ?
C61 N4 C62 C63 0.7(2) . . . . ?
Zr1 N4 C62 C63 176.25(13) . . . . ?
N4 C62 C63 C64 -1.2(2) . . . . ?
N4 C61 C64 C63 -0.8(2) . . . . ?
P4 C61 C64 C63 -178.81(15) . . . . ?
C62 C63 C64 C61 1.2(2) . . . . ?
C69 C65 C66 C67 -0.8(4) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C66 C67 C68 C70 1.0(4) . . . . ?
C66 C65 C69 C70 1.0(3) . . . . ?
C67 C68 C70 C69 -0.7(4) . . . . ?
C65 C69 C70 C68 -0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        72.62
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15137z
_database_code_depnum_ccdc_archive 'CCDC 1450735'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            15137
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H58 Hf N4 Ni P4'
_chemical_formula_sum            'C70 H58 Hf N4 Ni P4'
_chemical_formula_weight         1316.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   11.2134(3)
_cell_length_b                   23.6739(5)
_cell_length_c                   22.8293(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8260(10)
_cell_angle_gamma                90.00
_cell_volume                     5884.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5241
_exptl_absorpt_correction_T_max  0.7901
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60661
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         72.24
_reflns_number_total             11514
_reflns_number_gt                9739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0418P)²+11.7063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11514
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Hf1 Hf 0.747147(15) 0.648768(6) 0.705708(8) 0.01978(6) Uani 1 1 d . . .
Ni1 Ni 0.82595(5) 0.56112(2) 0.75358(3) 0.01784(13) Uani 1 1 d . . .
P1 P 0.86576(9) 0.68090(4) 0.61322(4) 0.0248(2) Uani 1 1 d . . .
P2 P 0.75776(8) 0.58336(4) 0.83413(4) 0.02270(19) Uani 1 1 d . . .
P3 P 0.70690(8) 0.50824(3) 0.68377(4) 0.01859(18) Uani 1 1 d . . .
P4 P 1.01269(8) 0.59259(3) 0.76276(4) 0.01876(18) Uani 1 1 d . . .
N1 N 0.6990(3) 0.73084(11) 0.66078(14) 0.0247(7) Uani 1 1 d . . .
N2 N 0.6121(3) 0.65704(12) 0.75837(15) 0.0241(7) Uani 1 1 d . . .
N3 N 0.6266(3) 0.60767(11) 0.62846(13) 0.0187(6) Uani 1 1 d . . .
N4 N 0.9072(3) 0.69384(12) 0.76055(14) 0.0214(6) Uani 1 1 d . . .
C1 C 0.6391(4) 0.77992(16) 0.6640(2) 0.0332(9) Uani 1 1 d . . .
H13 H 0.5820 0.7857 0.6882 0.040 Uiso 1 1 calc R . .
C2 C 0.6720(4) 0.82055(16) 0.6272(2) 0.0394(11) Uani 1 1 d . . .
H12 H 0.6413 0.8580 0.6214 0.047 Uiso 1 1 calc R . .
C3 C 0.7592(4) 0.79610(16) 0.6001(2) 0.0361(10) Uani 1 1 d . . .
H11 H 0.7999 0.8137 0.5730 0.043 Uiso 1 1 calc R . .
C4 C 0.7739(3) 0.74108(15) 0.62100(18) 0.0275(8) Uani 1 1 d . . .
C5 C 1.0194(3) 0.70788(15) 0.61543(18) 0.0275(8) Uani 1 1 d . . .
C6 C 1.0733(4) 0.74700(18) 0.6597(2) 0.0368(10) Uani 1 1 d . . .
H1 H 1.0287 0.7609 0.6873 0.044 Uiso 1 1 calc R . .
C7 C 1.1927(4) 0.7655(2) 0.6633(2) 0.0459(13) Uani 1 1 d . . .
H2 H 1.2297 0.7917 0.6937 0.055 Uiso 1 1 calc R . .
C8 C 1.2578(4) 0.7462(2) 0.6232(2) 0.0517(15) Uani 1 1 d . . .
H3 H 1.3381 0.7600 0.6251 0.062 Uiso 1 1 calc R . .
C9 C 1.2060(4) 0.7067(2) 0.5803(2) 0.0489(13) Uani 1 1 d . . .
H4 H 1.2517 0.6924 0.5535 0.059 Uiso 1 1 calc R . .
C10 C 1.0873(4) 0.68772(18) 0.5762(2) 0.0379(10) Uani 1 1 d . . .
H5 H 1.0520 0.6607 0.5463 0.046 Uiso 1 1 calc R . .
C11 C 0.8133(4) 0.65366(17) 0.53631(18) 0.0298(8) Uani 1 1 d . . .
C12 C 0.7998(4) 0.59543(17) 0.52855(19) 0.0302(8) Uani 1 1 d . . .
H10 H 0.8208 0.5710 0.5625 0.036 Uiso 1 1 calc R . .
C13 C 0.7558(4) 0.57312(19) 0.4714(2) 0.0360(10) Uani 1 1 d . . .
H9 H 0.7457 0.5334 0.4665 0.043 Uiso 1 1 calc R . .
C14 C 0.7268(5) 0.6076(2) 0.4218(2) 0.0483(12) Uani 1 1 d . . .
H8 H 0.6947 0.5921 0.3829 0.058 Uiso 1 1 calc R . .
C15 C 0.7447(6) 0.6650(2) 0.4290(2) 0.0561(14) Uani 1 1 d . . .
H7 H 0.7274 0.6891 0.3947 0.067 Uiso 1 1 calc R . .
C16 C 0.7879(5) 0.6878(2) 0.4863(2) 0.0473(12) Uani 1 1 d . . .
H6 H 0.7999 0.7275 0.4908 0.057 Uiso 1 1 calc R . .
C17 C 0.5155(4) 0.69382(17) 0.7546(2) 0.0349(10) Uani 1 1 d . . .
H14 H 0.4790 0.7156 0.7200 0.042 Uiso 1 1 calc R . .
C18 C 0.4796(4) 0.69453(18) 0.8079(2) 0.0415(11) Uani 1 1 d . . .
H15 H 0.4148 0.7162 0.8167 0.050 Uiso 1 1 calc R . .
C19 C 0.5572(4) 0.65692(19) 0.8472(2) 0.0401(10) Uani 1 1 d . . .
H52 H 0.5558 0.6491 0.8878 0.048 Uiso 1 1 calc R . .
C20 C 0.6350(4) 0.63385(16) 0.81589(19) 0.0285(8) Uani 1 1 d . . .
C21 C 0.6136(3) 0.54946(14) 0.62439(16) 0.0197(7) Uani 1 1 d . . .
C22 C 0.5466(3) 0.62936(14) 0.57889(16) 0.0216(7) Uani 1 1 d . . .
H16 H 0.5365 0.6685 0.5696 0.026 Uiso 1 1 calc R . .
C23 C 0.4823(3) 0.58652(15) 0.54412(16) 0.0222(7) Uani 1 1 d . . .
H17 H 0.4210 0.5908 0.5076 0.027 Uiso 1 1 calc R . .
C24 C 0.5250(3) 0.53518(14) 0.57310(16) 0.0205(7) Uani 1 1 d . . .
H18 H 0.4983 0.4982 0.5600 0.025 Uiso 1 1 calc R . .
C25 C 0.7992(3) 0.46049(13) 0.64863(18) 0.0237(8) Uani 1 1 d . . .
C26 C 0.7845(4) 0.45687(15) 0.58662(18) 0.0272(8) Uani 1 1 d . . .
H23 H 0.7189 0.4764 0.5603 0.033 Uiso 1 1 calc R . .
C27 C 0.8658(4) 0.42464(17) 0.5630(2) 0.0394(10) Uani 1 1 d . . .
H22 H 0.8556 0.4224 0.5205 0.047 Uiso 1 1 calc R . .
C28 C 0.9601(4) 0.39619(18) 0.6002(3) 0.0450(12) Uani 1 1 d . . .
H21 H 1.0154 0.3746 0.5836 0.054 Uiso 1 1 calc R . .
C29 C 0.9752(4) 0.39877(16) 0.6618(3) 0.0443(13) Uani 1 1 d . . .
H20 H 1.0408 0.3789 0.6876 0.053 Uiso 1 1 calc R . .
C30 C 0.8942(4) 0.43053(16) 0.6864(2) 0.0340(9) Uani 1 1 d . . .
H19 H 0.9039 0.4317 0.7289 0.041 Uiso 1 1 calc R . .
C31 C 0.5954(3) 0.46070(14) 0.70559(16) 0.0223(7) Uani 1 1 d . . .
C32 C 0.5993(4) 0.40211(16) 0.7014(2) 0.0334(9) Uani 1 1 d . . .
H28 H 0.6628 0.3844 0.6870 0.040 Uiso 1 1 calc R . .
C33 C 0.5102(4) 0.36959(18) 0.7185(2) 0.0405(11) Uani 1 1 d . . .
H27 H 0.5129 0.3296 0.7156 0.049 Uiso 1 1 calc R . .
C34 C 0.4180(4) 0.39498(19) 0.7395(2) 0.0409(11) Uani 1 1 d . . .
H26 H 0.3570 0.3725 0.7508 0.049 Uiso 1 1 calc R . .
C35 C 0.4140(4) 0.45316(19) 0.7442(2) 0.0376(10) Uani 1 1 d . . .
H25 H 0.3504 0.4707 0.7586 0.045 Uiso 1 1 calc R . .
C36 C 0.5034(4) 0.48583(16) 0.72764(18) 0.0283(8) Uani 1 1 d . . .
H24 H 0.5015 0.5258 0.7315 0.034 Uiso 1 1 calc R . .
C37 C 1.0186(3) 0.66606(14) 0.78159(17) 0.0220(7) Uani 1 1 d . . .
C38 C 0.9278(4) 0.74901(15) 0.77793(18) 0.0290(9) Uani 1 1 d . . .
H29 H 0.8681 0.7782 0.7692 0.035 Uiso 1 1 calc R . .
C39 C 1.0478(4) 0.75611(16) 0.8100(2) 0.0329(9) Uani 1 1 d . . .
H30 H 1.0842 0.7902 0.8277 0.039 Uiso 1 1 calc R . .
C40 C 1.1063(4) 0.70319(16) 0.81167(19) 0.0303(9) Uani 1 1 d . . .
H31 H 1.1898 0.6949 0.8299 0.036 Uiso 1 1 calc R . .
C41 C 1.1044(3) 0.58254(13) 0.70742(16) 0.0203(7) Uani 1 1 d . . .
C42 C 1.2233(3) 0.60482(15) 0.71648(17) 0.0247(8) Uani 1 1 d . . .
H36 H 1.2566 0.6271 0.7512 0.030 Uiso 1 1 calc R . .
C43 C 1.2912(4) 0.59429(16) 0.67493(19) 0.0292(8) Uani 1 1 d . . .
H35 H 1.3714 0.6098 0.6808 0.035 Uiso 1 1 calc R . .
C44 C 1.2443(4) 0.56131(16) 0.62447(19) 0.0304(9) Uani 1 1 d . . .
H34 H 1.2926 0.5539 0.5964 0.037 Uiso 1 1 calc R . .
C45 C 1.1272(4) 0.53931(16) 0.61512(19) 0.0307(9) Uani 1 1 d . . .
H33 H 1.0945 0.5169 0.5805 0.037 Uiso 1 1 calc R . .
C46 C 1.0576(3) 0.55015(15) 0.65653(17) 0.0248(8) Uani 1 1 d . . .
H32 H 0.9769 0.5352 0.6500 0.030 Uiso 1 1 calc R . .
C47 C 1.1019(3) 0.55350(15) 0.82753(17) 0.0237(7) Uani 1 1 d . . .
C48 C 1.1384(4) 0.57579(19) 0.88553(18) 0.0331(9) Uani 1 1 d . . .
H41 H 1.1213 0.6141 0.8927 0.040 Uiso 1 1 calc R . .
C49 C 1.1998(4) 0.5418(2) 0.9328(2) 0.0441(11) Uani 1 1 d . . .
H37 H 1.2267 0.5574 0.9722 0.053 Uiso 1 1 calc R . .
C50 C 1.2219(4) 0.4860(2) 0.9232(2) 0.0518(14) Uani 1 1 d . . .
H38 H 1.2629 0.4629 0.9559 0.062 Uiso 1 1 calc R . .
C51 C 1.1847(5) 0.4630(2) 0.8658(3) 0.0488(13) Uani 1 1 d . . .
H39 H 1.1993 0.4242 0.8594 0.059 Uiso 1 1 calc R . .
C52 C 1.1259(4) 0.49665(17) 0.8177(2) 0.0342(9) Uani 1 1 d . . .
H40 H 1.1020 0.4811 0.7782 0.041 Uiso 1 1 calc R . .
C53 C 0.8558(3) 0.61222(17) 0.90413(17) 0.0268(8) Uani 1 1 d . . .
C54 C 0.8901(4) 0.66864(18) 0.90521(19) 0.0332(9) Uani 1 1 d . . .
H46 H 0.8618 0.6917 0.8706 0.040 Uiso 1 1 calc R . .
C55 C 0.9662(4) 0.6914(2) 0.9574(2) 0.0405(11) Uani 1 1 d . . .
H42 H 0.9897 0.7300 0.9580 0.049 Uiso 1 1 calc R . .
C56 C 1.0073(4) 0.6586(2) 1.0075(2) 0.0435(12) Uani 1 1 d . . .
H43 H 1.0591 0.6746 1.0426 0.052 Uiso 1 1 calc R . .
C57 C 0.9741(4) 0.6025(2) 1.0072(2) 0.0409(11) Uani 1 1 d . . .
H44 H 1.0027 0.5799 1.0421 0.049 Uiso 1 1 calc R . .
C58 C 0.8977(4) 0.57889(18) 0.95512(18) 0.0325(9) Uani 1 1 d . . .
H45 H 0.8748 0.5402 0.9547 0.039 Uiso 1 1 calc R . .
C59 C 0.7004(4) 0.51812(16) 0.86022(18) 0.0288(8) Uani 1 1 d . . .
C60 C 0.7683(4) 0.46929(17) 0.8569(2) 0.0374(10) Uani 1 1 d . . .
H51 H 0.8404 0.4716 0.8420 0.045 Uiso 1 1 calc R . .
C61 C 0.7322(5) 0.4176(2) 0.8749(2) 0.0477(12) Uani 1 1 d . . .
H47 H 0.7789 0.3846 0.8723 0.057 Uiso 1 1 calc R . .
C62 C 0.6276(5) 0.4142(2) 0.8968(2) 0.0560(15) Uani 1 1 d . . .
H48 H 0.6023 0.3788 0.9092 0.067 Uiso 1 1 calc R . .
C63 C 0.5608(5) 0.4616(3) 0.9008(3) 0.0597(15) Uani 1 1 d . . .
H49 H 0.4891 0.4589 0.9159 0.072 Uiso 1 1 calc R . .
C64 C 0.5969(4) 0.5139(2) 0.8828(2) 0.0437(11) Uani 1 1 d . . .
H50 H 0.5502 0.5467 0.8861 0.052 Uiso 1 1 calc R . .
C65 C 1.3128(6) 0.7933(3) 0.4717(3) 0.0665(17) Uani 1 1 d . . .
H53 H 1.2629 0.8224 0.4817 0.080 Uiso 1 1 calc R . .
C66 C 1.4356(5) 0.8000(3) 0.4850(3) 0.0630(15) Uani 1 1 d . . .
H57 H 1.4728 0.8335 0.5039 0.076 Uiso 1 1 calc R . .
C67 C 1.5062(6) 0.7563(3) 0.4703(3) 0.0638(16) Uani 1 1 d . . .
H58 H 1.5932 0.7597 0.4801 0.077 Uiso 1 1 calc R . .
C68 C 1.4509(6) 0.7070(2) 0.4410(3) 0.0594(14) Uani 1 1 d . . .
H54 H 1.5000 0.6774 0.4312 0.071 Uiso 1 1 calc R . .
C69 C 1.3312(5) 0.7027(3) 0.4275(3) 0.0639(17) Uani 1 1 d . . .
H55 H 1.2939 0.6703 0.4061 0.077 Uiso 1 1 calc R . .
C70 C 1.2568(6) 0.7442(3) 0.4434(3) 0.0627(16) Uani 1 1 d . . .
H56 H 1.1703 0.7393 0.4353 0.075 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N2 2.156(3) . ?
Hf1 N3 2.178(3) . ?
Hf1 N4 2.203(3) . ?
Hf1 N1 2.203(3) . ?
Hf1 Ni1 2.4123(6) . ?
Hf1 P1 2.8543(11) . ?
Ni1 P4 2.1849(10) . ?
Ni1 P3 2.2072(10) . ?
Ni1 P2 2.2171(11) . ?
P1 C4 1.792(4) . ?
P1 C5 1.827(4) . ?
P1 C11 1.831(4) . ?
P2 C20 1.796(4) . ?
P2 C59 1.827(4) . ?
P2 C53 1.841(4) . ?
P3 C21 1.791(4) . ?
P3 C31 1.837(4) . ?
P3 C25 1.841(4) . ?
P4 C37 1.789(3) . ?
P4 C41 1.825(4) . ?
P4 C47 1.827(4) . ?
N1 C1 1.353(5) . ?
N1 C4 1.398(5) . ?
N2 C17 1.376(5) . ?
N2 C20 1.389(5) . ?
N3 C22 1.365(4) . ?
N3 C21 1.387(4) . ?
N4 C38 1.369(4) . ?
N4 C37 1.391(4) . ?
C1 C2 1.383(6) . ?
C1 H13 0.9500 . ?
C2 C3 1.400(7) . ?
C2 H12 0.9500 . ?
C3 C4 1.383(5) . ?
C3 H11 0.9500 . ?
C5 C10 1.391(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.393(6) . ?
C6 H1 0.9500 . ?
C7 C8 1.377(8) . ?
C7 H2 0.9500 . ?
C8 C9 1.378(8) . ?
C8 H3 0.9500 . ?
C9 C10 1.386(6) . ?
C9 H4 0.9500 . ?
C10 H5 0.9500 . ?
C11 C16 1.373(6) . ?
C11 C12 1.393(5) . ?
C12 C13 1.384(6) . ?
C12 H10 0.9500 . ?
C13 C14 1.371(7) . ?
C13 H9 0.9500 . ?
C14 C15 1.378(8) . ?
C14 H8 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H7 0.9500 . ?
C16 H6 0.9500 . ?
C17 C18 1.371(7) . ?
C17 H14 0.9500 . ?
C18 C19 1.407(7) . ?
C18 H15 0.9500 . ?
C19 C20 1.366(6) . ?
C19 H52 0.9500 . ?
C21 C24 1.384(5) . ?
C22 C23 1.380(5) . ?
C22 H16 0.9500 . ?
C23 C24 1.412(5) . ?
C23 H17 0.9500 . ?
C24 H18 0.9500 . ?
C25 C26 1.388(6) . ?
C25 C30 1.394(5) . ?
C26 C27 1.393(6) . ?
C26 H23 0.9500 . ?
C27 C28 1.365(7) . ?
C27 H22 0.9500 . ?
C28 C29 1.377(8) . ?
C28 H21 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H20 0.9500 . ?
C30 H19 0.9500 . ?
C31 C36 1.386(6) . ?
C31 C32 1.392(5) . ?
C32 C33 1.388(6) . ?
C32 H28 0.9500 . ?
C33 C34 1.378(7) . ?
C33 H27 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H26 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H25 0.9500 . ?
C36 H24 0.9500 . ?
C37 C40 1.375(5) . ?
C38 C39 1.380(5) . ?
C38 H29 0.9500 . ?
C39 C40 1.411(5) . ?
C39 H30 0.9500 . ?
C40 H31 0.9500 . ?
C41 C46 1.386(5) . ?
C41 C42 1.402(5) . ?
C42 C43 1.374(6) . ?
C42 H36 0.9500 . ?
C43 C44 1.387(6) . ?
C43 H35 0.9500 . ?
C44 C45 1.381(6) . ?
C44 H34 0.9500 . ?
C45 C46 1.386(5) . ?
C45 H33 0.9500 . ?
C46 H32 0.9500 . ?
C47 C48 1.393(6) . ?
C47 C52 1.401(5) . ?
C48 C49 1.390(6) . ?
C48 H41 0.9500 . ?
C49 C50 1.373(7) . ?
C49 H37 0.9500 . ?
C50 C51 1.387(8) . ?
C50 H38 0.9500 . ?
C51 C52 1.389(6) . ?
C51 H39 0.9500 . ?
C52 H40 0.9500 . ?
C53 C54 1.388(6) . ?
C53 C58 1.392(6) . ?
C54 C55 1.397(6) . ?
C54 H46 0.9500 . ?
C55 C56 1.367(7) . ?
C55 H42 0.9500 . ?
C56 C57 1.380(7) . ?
C56 H43 0.9500 . ?
C57 C58 1.404(6) . ?
C57 H44 0.9500 . ?
C58 H45 0.9500 . ?
C59 C64 1.382(6) . ?
C59 C60 1.396(6) . ?
C60 C61 1.382(6) . ?
C60 H51 0.9500 . ?
C61 C62 1.382(8) . ?
C61 H47 0.9500 . ?
C62 C63 1.363(8) . ?
C62 H48 0.9500 . ?
C63 C64 1.395(7) . ?
C63 H49 0.9500 . ?
C64 H50 0.9500 . ?
C65 C66 1.347(8) . ?
C65 C70 1.403(9) . ?
C65 H53 0.9500 . ?
C66 C67 1.393(8) . ?
C66 H57 0.9500 . ?
C67 C68 1.414(8) . ?
C67 H58 0.9500 . ?
C68 C69 1.308(8) . ?
C68 H54 0.9500 . ?
C69 C70 1.392(9) . ?
C69 H55 0.9500 . ?
C70 H56 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
N2 Hf1 N3 96.28(11) . . ?
N2 Hf1 N4 102.98(11) . . ?
N3 Hf1 N4 160.07(12) . . ?
N2 Hf1 N1 93.02(12) . . ?
N3 Hf1 N1 88.93(11) . . ?
N4 Hf1 N1 85.02(11) . . ?
N2 Hf1 Ni1 93.19(9) . . ?
N3 Hf1 Ni1 94.12(7) . . ?
N4 Hf1 Ni1 89.92(8) . . ?
N1 Hf1 Ni1 172.74(9) . . ?
N2 Hf1 P1 154.41(9) . . ?
N3 Hf1 P1 80.14(8) . . ?
N4 Hf1 P1 80.27(9) . . ?
N1 Hf1 P1 61.73(9) . . ?
Ni1 Hf1 P1 112.29(2) . . ?
P4 Ni1 P3 131.53(4) . . ?
P4 Ni1 P2 110.61(4) . . ?
P3 Ni1 P2 117.68(4) . . ?
P4 Ni1 Hf1 89.38(3) . . ?
P3 Ni1 Hf1 93.89(3) . . ?
P2 Ni1 Hf1 90.57(3) . . ?
C4 P1 C5 106.27(18) . . ?
C4 P1 C11 108.34(18) . . ?
C5 P1 C11 103.55(19) . . ?
C4 P1 Hf1 75.99(14) . . ?
C5 P1 Hf1 132.52(13) . . ?
C11 P1 Hf1 121.06(14) . . ?
C20 P2 C59 109.16(19) . . ?
C20 P2 C53 102.72(18) . . ?
C59 P2 C53 102.38(18) . . ?
C20 P2 Ni1 111.29(14) . . ?
C59 P2 Ni1 106.71(13) . . ?
C53 P2 Ni1 123.73(12) . . ?
C21 P3 C31 103.11(16) . . ?
C21 P3 C25 106.99(17) . . ?
C31 P3 C25 103.39(16) . . ?
C21 P3 Ni1 112.38(11) . . ?
C31 P3 Ni1 119.01(12) . . ?
C25 P3 Ni1 110.91(12) . . ?
C37 P4 C41 107.36(17) . . ?
C37 P4 C47 108.44(17) . . ?
C41 P4 C47 101.77(16) . . ?
C37 P4 Ni1 109.51(12) . . ?
C41 P4 Ni1 125.08(12) . . ?
C47 P4 Ni1 103.42(12) . . ?
C1 N1 C4 105.6(3) . . ?
C1 N1 Hf1 143.3(3) . . ?
C4 N1 Hf1 109.7(2) . . ?
C17 N2 C20 105.9(3) . . ?
C17 N2 Hf1 132.0(3) . . ?
C20 N2 Hf1 119.7(2) . . ?
C22 N3 C21 106.3(3) . . ?
C22 N3 Hf1 131.4(2) . . ?
C21 N3 Hf1 122.2(2) . . ?
C38 N4 C37 106.0(3) . . ?
C38 N4 Hf1 133.3(2) . . ?
C37 N4 Hf1 120.6(2) . . ?
N1 C1 C2 110.9(4) . . ?
N1 C1 H13 124.6 . . ?
C2 C1 H13 124.6 . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 H12 126.4 . . ?
C3 C2 H12 126.4 . . ?
C4 C3 C2 106.0(4) . . ?
C4 C3 H11 127.0 . . ?
C2 C3 H11 127.0 . . ?
C3 C4 N1 110.3(4) . . ?
C3 C4 P1 137.6(4) . . ?
N1 C4 P1 112.1(3) . . ?
C10 C5 C6 119.0(4) . . ?
C10 C5 P1 121.3(3) . . ?
C6 C5 P1 119.5(3) . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H1 120.2 . . ?
C5 C6 H1 120.2 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H2 119.6 . . ?
C6 C7 H2 119.6 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H3 120.1 . . ?
C9 C8 H3 120.1 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H4 119.9 . . ?
C10 C9 H4 119.9 . . ?
C9 C10 C5 120.6(5) . . ?
C9 C10 H5 119.7 . . ?
C5 C10 H5 119.7 . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 P1 123.1(3) . . ?
C12 C11 P1 118.1(3) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H10 120.0 . . ?
C11 C12 H10 120.0 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H9 119.6 . . ?
C12 C13 H9 119.6 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H8 120.3 . . ?
C15 C14 H8 120.3 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H7 119.9 . . ?
C16 C15 H7 119.9 . . ?
C11 C16 C15 120.7(5) . . ?
C11 C16 H6 119.7 . . ?
C15 C16 H6 119.7 . . ?
C18 C17 N2 110.2(4) . . ?
C18 C17 H14 124.9 . . ?
N2 C17 H14 124.9 . . ?
C17 C18 C19 106.9(4) . . ?
C17 C18 H15 126.6 . . ?
C19 C18 H15 126.6 . . ?
C20 C19 C18 107.2(4) . . ?
C20 C19 H52 126.4 . . ?
C18 C19 H52 126.4 . . ?
C19 C20 N2 109.8(4) . . ?
C19 C20 P2 134.0(4) . . ?
N2 C20 P2 116.1(3) . . ?
C24 C21 N3 110.0(3) . . ?
C24 C21 P3 132.7(3) . . ?
N3 C21 P3 117.2(2) . . ?
N3 C22 C23 110.5(3) . . ?
N3 C22 H16 124.8 . . ?
C23 C22 H16 124.8 . . ?
C22 C23 C24 106.9(3) . . ?
C22 C23 H17 126.5 . . ?
C24 C23 H17 126.5 . . ?
C21 C24 C23 106.3(3) . . ?
C21 C24 H18 126.8 . . ?
C23 C24 H18 126.8 . . ?
C26 C25 C30 119.1(4) . . ?
C26 C25 P3 122.7(3) . . ?
C30 C25 P3 118.0(3) . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H23 120.0 . . ?
C27 C26 H23 120.0 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H22 119.7 . . ?
C26 C27 H22 119.7 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H21 119.9 . . ?
C29 C28 H21 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H20 119.9 . . ?
C30 C29 H20 119.9 . . ?
C25 C30 C29 120.0(4) . . ?
C25 C30 H19 120.0 . . ?
C29 C30 H19 120.0 . . ?
C36 C31 C32 119.4(4) . . ?
C36 C31 P3 116.7(3) . . ?
C32 C31 P3 123.9(3) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H28 120.1 . . ?
C31 C32 H28 120.1 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H27 119.8 . . ?
C32 C33 H27 119.8 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H26 119.9 . . ?
C35 C34 H26 119.9 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H25 120.2 . . ?
C36 C35 H25 120.2 . . ?
C31 C36 C35 120.6(4) . . ?
C31 C36 H24 119.7 . . ?
C35 C36 H24 119.7 . . ?
C40 C37 N4 110.3(3) . . ?
C40 C37 P4 136.3(3) . . ?
N4 C37 P4 113.5(2) . . ?
N4 C38 C39 110.2(3) . . ?
N4 C38 H29 124.9 . . ?
C39 C38 H29 124.9 . . ?
C38 C39 C40 107.1(3) . . ?
C38 C39 H30 126.4 . . ?
C40 C39 H30 126.4 . . ?
C37 C40 C39 106.4(3) . . ?
C37 C40 H31 126.8 . . ?
C39 C40 H31 126.8 . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 P4 119.3(3) . . ?
C42 C41 P4 121.5(3) . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H36 120.2 . . ?
C41 C42 H36 120.2 . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 H35 119.6 . . ?
C44 C43 H35 119.6 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H34 120.0 . . ?
C43 C44 H34 120.0 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H33 120.2 . . ?
C46 C45 H33 120.2 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H32 119.6 . . ?
C41 C46 H32 119.6 . . ?
C48 C47 C52 119.5(4) . . ?
C48 C47 P4 123.9(3) . . ?
C52 C47 P4 116.5(3) . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H41 120.1 . . ?
C47 C48 H41 120.1 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H37 119.8 . . ?
C48 C49 H37 119.8 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H38 119.9 . . ?
C51 C50 H38 119.9 . . ?
C50 C51 C52 120.1(5) . . ?
C50 C51 H39 119.9 . . ?
C52 C51 H39 119.9 . . ?
C51 C52 C47 119.8(4) . . ?
C51 C52 H40 120.1 . . ?
C47 C52 H40 120.1 . . ?
C54 C53 C58 119.6(4) . . ?
C54 C53 P2 118.5(3) . . ?
C58 C53 P2 121.9(3) . . ?
C53 C54 C55 119.8(4) . . ?
C53 C54 H46 120.1 . . ?
C55 C54 H46 120.1 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H42 119.7 . . ?
C54 C55 H42 119.7 . . ?
C55 C56 C57 120.4(4) . . ?
C55 C56 H43 119.8 . . ?
C57 C56 H43 119.8 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H44 120.1 . . ?
C58 C57 H44 120.1 . . ?
C53 C58 C57 119.9(4) . . ?
C53 C58 H45 120.1 . . ?
C57 C58 H45 120.1 . . ?
C64 C59 C60 118.5(4) . . ?
C64 C59 P2 125.1(3) . . ?
C60 C59 P2 116.3(3) . . ?
C61 C60 C59 121.0(5) . . ?
C61 C60 H51 119.5 . . ?
C59 C60 H51 119.5 . . ?
C62 C61 C60 119.5(5) . . ?
C62 C61 H47 120.2 . . ?
C60 C61 H47 120.2 . . ?
C63 C62 C61 120.3(5) . . ?
C63 C62 H48 119.9 . . ?
C61 C62 H48 119.9 . . ?
C62 C63 C64 120.5(5) . . ?
C62 C63 H49 119.7 . . ?
C64 C63 H49 119.7 . . ?
C59 C64 C63 120.2(5) . . ?
C59 C64 H50 119.9 . . ?
C63 C64 H50 119.9 . . ?
C66 C65 C70 121.5(6) . . ?
C66 C65 H53 119.2 . . ?
C70 C65 H53 119.2 . . ?
C65 C66 C67 117.9(6) . . ?
C65 C66 H57 121.1 . . ?
C67 C66 H57 121.1 . . ?
C66 C67 C68 121.2(6) . . ?
C66 C67 H58 119.4 . . ?
C68 C67 H58 119.4 . . ?
C69 C68 C67 119.0(6) . . ?
C69 C68 H54 120.5 . . ?
C67 C68 H54 120.5 . . ?
C68 C69 C70 122.0(7) . . ?
C68 C69 H55 119.0 . . ?
C70 C69 H55 119.0 . . ?
C69 C70 C65 118.3(6) . . ?
C69 C70 H56 120.8 . . ?
C65 C70 H56 120.8 . . ?

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
N2 Hf1 Ni1 P4 -134.60(8) . . . . ?
N3 Hf1 Ni1 P4 128.86(8) . . . . ?
N4 Hf1 Ni1 P4 -31.60(9) . . . . ?
N1 Hf1 Ni1 P4 14.2(6) . . . . ?
P1 Hf1 Ni1 P4 47.83(4) . . . . ?
N2 Hf1 Ni1 P3 93.81(8) . . . . ?
N3 Hf1 Ni1 P3 -2.73(8) . . . . ?
N4 Hf1 Ni1 P3 -163.20(9) . . . . ?
N1 Hf1 Ni1 P3 -117.4(6) . . . . ?
P1 Hf1 Ni1 P3 -83.76(4) . . . . ?
N2 Hf1 Ni1 P2 -23.99(8) . . . . ?
N3 Hf1 Ni1 P2 -120.53(8) . . . . ?
N4 Hf1 Ni1 P2 79.01(9) . . . . ?
N1 Hf1 Ni1 P2 124.8(6) . . . . ?
P1 Hf1 Ni1 P2 158.44(3) . . . . ?
N2 Hf1 P1 C4 14.1(2) . . . . ?
N3 Hf1 P1 C4 98.04(14) . . . . ?
N4 Hf1 P1 C4 -85.64(14) . . . . ?
N1 Hf1 P1 C4 3.92(15) . . . . ?
Ni1 Hf1 P1 C4 -171.52(12) . . . . ?
N2 Hf1 P1 C5 113.5(2) . . . . ?
N3 Hf1 P1 C5 -162.57(18) . . . . ?
N4 Hf1 P1 C5 13.74(18) . . . . ?
N1 Hf1 P1 C5 103.30(19) . . . . ?
Ni1 Hf1 P1 C5 -72.14(17) . . . . ?
N2 Hf1 P1 C11 -89.1(2) . . . . ?
N3 Hf1 P1 C11 -5.15(17) . . . . ?
N4 Hf1 P1 C11 171.16(17) . . . . ?
N1 Hf1 P1 C11 -99.28(18) . . . . ?
Ni1 Hf1 P1 C11 85.28(15) . . . . ?
P4 Ni1 P2 C20 112.36(14) . . . . ?
P3 Ni1 P2 C20 -71.88(14) . . . . ?
Hf1 Ni1 P2 C20 22.81(14) . . . . ?
P4 Ni1 P2 C59 -128.63(13) . . . . ?
P3 Ni1 P2 C59 47.13(14) . . . . ?
Hf1 Ni1 P2 C59 141.82(13) . . . . ?
P4 Ni1 P2 C53 -10.62(17) . . . . ?
P3 Ni1 P2 C53 165.14(16) . . . . ?
Hf1 Ni1 P2 C53 -100.17(17) . . . . ?
P4 Ni1 P3 C21 -90.63(14) . . . . ?
P2 Ni1 P3 C21 94.67(14) . . . . ?
Hf1 Ni1 P3 C21 1.99(13) . . . . ?
P4 Ni1 P3 C31 148.78(14) . . . . ?
P2 Ni1 P3 C31 -25.91(14) . . . . ?
Hf1 Ni1 P3 C31 -118.60(14) . . . . ?
P4 Ni1 P3 C25 29.08(14) . . . . ?
P2 Ni1 P3 C25 -145.61(13) . . . . ?
Hf1 Ni1 P3 C25 121.70(13) . . . . ?
P3 Ni1 P4 C37 133.38(14) . . . . ?
P2 Ni1 P4 C37 -51.64(14) . . . . ?
Hf1 Ni1 P4 C37 38.73(14) . . . . ?
P3 Ni1 P4 C41 3.90(15) . . . . ?
P2 Ni1 P4 C41 178.88(13) . . . . ?
Hf1 Ni1 P4 C41 -90.75(13) . . . . ?
P3 Ni1 P4 C47 -111.18(13) . . . . ?
P2 Ni1 P4 C47 63.80(13) . . . . ?
Hf1 Ni1 P4 C47 154.17(13) . . . . ?
N2 Hf1 N1 C1 15.6(4) . . . . ?
N3 Hf1 N1 C1 111.8(4) . . . . ?
N4 Hf1 N1 C1 -87.2(4) . . . . ?
Ni1 Hf1 N1 C1 -133.2(6) . . . . ?
P1 Hf1 N1 C1 -168.8(4) . . . . ?
N2 Hf1 N1 C4 179.2(2) . . . . ?
N3 Hf1 N1 C4 -84.6(2) . . . . ?
N4 Hf1 N1 C4 76.4(2) . . . . ?
Ni1 Hf1 N1 C4 30.4(8) . . . . ?
P1 Hf1 N1 C4 -5.2(2) . . . . ?
N3 Hf1 N2 C17 -76.8(3) . . . . ?
N4 Hf1 N2 C17 98.0(3) . . . . ?
N1 Hf1 N2 C17 12.4(3) . . . . ?
Ni1 Hf1 N2 C17 -171.3(3) . . . . ?
P1 Hf1 N2 C17 3.5(5) . . . . ?
N3 Hf1 N2 C20 123.2(3) . . . . ?
N4 Hf1 N2 C20 -61.9(3) . . . . ?
N1 Hf1 N2 C20 -147.5(3) . . . . ?
Ni1 Hf1 N2 C20 28.7(3) . . . . ?
P1 Hf1 N2 C20 -156.5(2) . . . . ?
N2 Hf1 N3 C22 85.8(3) . . . . ?
N4 Hf1 N3 C22 -79.3(5) . . . . ?
N1 Hf1 N3 C22 -7.1(3) . . . . ?
Ni1 Hf1 N3 C22 179.5(3) . . . . ?
P1 Hf1 N3 C22 -68.6(3) . . . . ?
N2 Hf1 N3 C21 -89.5(3) . . . . ?
N4 Hf1 N3 C21 105.4(4) . . . . ?
N1 Hf1 N3 C21 177.6(3) . . . . ?
Ni1 Hf1 N3 C21 4.2(3) . . . . ?
P1 Hf1 N3 C21 116.1(3) . . . . ?
N2 Hf1 N4 C38 -64.1(4) . . . . ?
N3 Hf1 N4 C38 100.7(4) . . . . ?
N1 Hf1 N4 C38 27.8(4) . . . . ?
Ni1 Hf1 N4 C38 -157.4(4) . . . . ?
P1 Hf1 N4 C38 90.0(4) . . . . ?
N2 Hf1 N4 C37 120.7(3) . . . . ?
N3 Hf1 N4 C37 -74.5(4) . . . . ?
N1 Hf1 N4 C37 -147.3(3) . . . . ?
Ni1 Hf1 N4 C37 27.5(3) . . . . ?
P1 Hf1 N4 C37 -85.2(3) . . . . ?
C4 N1 C1 C2 0.7(4) . . . . ?
Hf1 N1 C1 C2 164.7(3) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 N1 -0.6(5) . . . . ?
C2 C3 C4 P1 -177.6(4) . . . . ?
C1 N1 C4 C3 -0.1(4) . . . . ?
Hf1 N1 C4 C3 -170.0(3) . . . . ?
C1 N1 C4 P1 177.8(3) . . . . ?
Hf1 N1 C4 P1 7.8(3) . . . . ?
C5 P1 C4 C3 40.4(5) . . . . ?
C11 P1 C4 C3 -70.3(5) . . . . ?
Hf1 P1 C4 C3 171.2(5) . . . . ?
C5 P1 C4 N1 -136.6(3) . . . . ?
C11 P1 C4 N1 112.6(3) . . . . ?
Hf1 P1 C4 N1 -5.9(2) . . . . ?
C4 P1 C5 C10 -137.8(3) . . . . ?
C11 P1 C5 C10 -23.7(4) . . . . ?
Hf1 P1 C5 C10 136.5(3) . . . . ?
C4 P1 C5 C6 46.2(4) . . . . ?
C11 P1 C5 C6 160.3(3) . . . . ?
Hf1 P1 C5 C6 -39.5(4) . . . . ?
C10 C5 C6 C7 0.8(6) . . . . ?
P1 C5 C6 C7 176.9(3) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C6 C7 C8 C9 -2.2(7) . . . . ?
C7 C8 C9 C10 2.1(7) . . . . ?
C8 C9 C10 C5 -0.5(7) . . . . ?
C6 C5 C10 C9 -0.9(6) . . . . ?
P1 C5 C10 C9 -176.9(3) . . . . ?
C4 P1 C11 C16 44.4(5) . . . . ?
C5 P1 C11 C16 -68.1(4) . . . . ?
Hf1 P1 C11 C16 128.8(4) . . . . ?
C4 P1 C11 C12 -136.1(3) . . . . ?
C5 P1 C11 C12 111.3(3) . . . . ?
Hf1 P1 C11 C12 -51.7(4) . . . . ?
C16 C11 C12 C13 -3.0(6) . . . . ?
P1 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C13 C14 C15 C16 -2.1(8) . . . . ?
C12 C11 C16 C15 2.5(8) . . . . ?
P1 C11 C16 C15 -178.0(4) . . . . ?
C14 C15 C16 C11 0.0(9) . . . . ?
C20 N2 C17 C18 0.8(4) . . . . ?
Hf1 N2 C17 C18 -161.1(3) . . . . ?
N2 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C18 C19 C20 N2 2.0(5) . . . . ?
C18 C19 C20 P2 -180.0(3) . . . . ?
C17 N2 C20 C19 -1.8(4) . . . . ?
Hf1 N2 C20 C19 162.9(3) . . . . ?
C17 N2 C20 P2 179.8(3) . . . . ?
Hf1 N2 C20 P2 -15.5(4) . . . . ?
C59 P2 C20 C19 56.1(5) . . . . ?
C53 P2 C20 C19 -52.0(5) . . . . ?
Ni1 P2 C20 C19 173.6(4) . . . . ?
C59 P2 C20 N2 -125.9(3) . . . . ?
C53 P2 C20 N2 125.9(3) . . . . ?
Ni1 P2 C20 N2 -8.4(3) . . . . ?
C22 N3 C21 C24 -0.8(4) . . . . ?
Hf1 N3 C21 C24 175.6(2) . . . . ?
C22 N3 C21 P3 -179.7(3) . . . . ?
Hf1 N3 C21 P3 -3.3(4) . . . . ?
C31 P3 C21 C24 -48.8(4) . . . . ?
C25 P3 C21 C24 59.9(4) . . . . ?
Ni1 P3 C21 C24 -178.2(3) . . . . ?
C31 P3 C21 N3 129.8(3) . . . . ?
C25 P3 C21 N3 -121.5(3) . . . . ?
Ni1 P3 C21 N3 0.4(3) . . . . ?
C21 N3 C22 C23 0.8(4) . . . . ?
Hf1 N3 C22 C23 -175.1(2) . . . . ?
N3 C22 C23 C24 -0.5(4) . . . . ?
N3 C21 C24 C23 0.4(4) . . . . ?
P3 C21 C24 C23 179.1(3) . . . . ?
C22 C23 C24 C21 0.1(4) . . . . ?
C21 P3 C25 C26 -5.0(3) . . . . ?
C31 P3 C25 C26 103.5(3) . . . . ?
Ni1 P3 C25 C26 -127.9(3) . . . . ?
C21 P3 C25 C30 169.5(3) . . . . ?
C31 P3 C25 C30 -82.0(3) . . . . ?
Ni1 P3 C25 C30 46.6(3) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
P3 C25 C26 C27 173.0(3) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C26 C25 C30 C29 1.8(5) . . . . ?
P3 C25 C30 C29 -172.8(3) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C21 P3 C31 C36 -61.7(3) . . . . ?
C25 P3 C31 C36 -173.1(3) . . . . ?
Ni1 P3 C31 C36 63.4(3) . . . . ?
C21 P3 C31 C32 118.6(3) . . . . ?
C25 P3 C31 C32 7.3(4) . . . . ?
Ni1 P3 C31 C32 -116.2(3) . . . . ?
C36 C31 C32 C33 1.0(6) . . . . ?
P3 C31 C32 C33 -179.3(3) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C32 C31 C36 C35 -1.5(6) . . . . ?
P3 C31 C36 C35 178.8(3) . . . . ?
C34 C35 C36 C31 1.0(6) . . . . ?
C38 N4 C37 C40 0.3(5) . . . . ?
Hf1 N4 C37 C40 176.6(3) . . . . ?
C38 N4 C37 P4 -179.3(3) . . . . ?
Hf1 N4 C37 P4 -2.9(4) . . . . ?
C41 P4 C37 C40 -68.6(5) . . . . ?
C47 P4 C37 C40 40.7(5) . . . . ?
Ni1 P4 C37 C40 152.9(4) . . . . ?
C41 P4 C37 N4 110.8(3) . . . . ?
C47 P4 C37 N4 -139.9(3) . . . . ?
Ni1 P4 C37 N4 -27.7(3) . . . . ?
C37 N4 C38 C39 -1.1(5) . . . . ?
Hf1 N4 C38 C39 -176.8(3) . . . . ?
N4 C38 C39 C40 1.5(5) . . . . ?
N4 C37 C40 C39 0.6(5) . . . . ?
P4 C37 C40 C39 -180.0(4) . . . . ?
C38 C39 C40 C37 -1.2(5) . . . . ?
C37 P4 C41 C46 -134.0(3) . . . . ?
C47 P4 C41 C46 112.2(3) . . . . ?
Ni1 P4 C41 C46 -3.6(3) . . . . ?
C37 P4 C41 C42 48.8(3) . . . . ?
C47 P4 C41 C42 -65.0(3) . . . . ?
Ni1 P4 C41 C42 179.1(2) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
P4 C41 C42 C43 177.3(3) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C42 C43 C44 C45 1.0(6) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C44 C45 C46 C41 -0.4(6) . . . . ?
C42 C41 C46 C45 0.5(5) . . . . ?
P4 C41 C46 C45 -176.8(3) . . . . ?
C37 P4 C47 C48 15.7(4) . . . . ?
C41 P4 C47 C48 128.7(3) . . . . ?
Ni1 P4 C47 C48 -100.6(3) . . . . ?
C37 P4 C47 C52 -169.1(3) . . . . ?
C41 P4 C47 C52 -56.1(3) . . . . ?
Ni1 P4 C47 C52 74.7(3) . . . . ?
C52 C47 C48 C49 1.1(6) . . . . ?
P4 C47 C48 C49 176.1(3) . . . . ?
C47 C48 C49 C50 -1.8(7) . . . . ?
C48 C49 C50 C51 0.9(8) . . . . ?
C49 C50 C51 C52 0.7(8) . . . . ?
C50 C51 C52 C47 -1.4(7) . . . . ?
C48 C47 C52 C51 0.5(6) . . . . ?
P4 C47 C52 C51 -174.9(3) . . . . ?
C20 P2 C53 C54 -50.3(4) . . . . ?
C59 P2 C53 C54 -163.5(3) . . . . ?
Ni1 P2 C53 C54 76.5(3) . . . . ?
C20 P2 C53 C58 130.9(3) . . . . ?
C59 P2 C53 C58 17.7(4) . . . . ?
Ni1 P2 C53 C58 -102.4(3) . . . . ?
C58 C53 C54 C55 0.0(6) . . . . ?
P2 C53 C54 C55 -178.8(3) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C54 C55 C56 C57 0.0(7) . . . . ?
C55 C56 C57 C58 0.1(7) . . . . ?
C54 C53 C58 C57 0.1(6) . . . . ?
P2 C53 C58 C57 178.9(3) . . . . ?
C56 C57 C58 C53 -0.1(7) . . . . ?
C20 P2 C59 C64 -21.2(4) . . . . ?
C53 P2 C59 C64 87.1(4) . . . . ?
Ni1 P2 C59 C64 -141.6(4) . . . . ?
C20 P2 C59 C60 159.1(3) . . . . ?
C53 P2 C59 C60 -92.5(3) . . . . ?
Ni1 P2 C59 C60 38.7(3) . . . . ?
C64 C59 C60 C61 0.9(6) . . . . ?
P2 C59 C60 C61 -179.4(3) . . . . ?
C59 C60 C61 C62 -0.3(7) . . . . ?
C60 C61 C62 C63 -0.2(8) . . . . ?
C61 C62 C63 C64 0.0(8) . . . . ?
C60 C59 C64 C63 -1.1(7) . . . . ?
P2 C59 C64 C63 179.2(4) . . . . ?
C62 C63 C64 C59 0.6(8) . . . . ?
C70 C65 C66 C67 -0.5(9) . . . . ?
C65 C66 C67 C68 1.5(10) . . . . ?
C66 C67 C68 C69 0.2(9) . . . . ?
C67 C68 C69 C70 -2.9(9) . . . . ?
C68 C69 C70 C65 3.8(9) . . . . ?
C66 C65 C70 C69 -2.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        72.24
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.102

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

data_15133_0m
_database_code_depnum_ccdc_archive 'CCDC 1450736'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H60 N4 Na Ni O P4 Ti'
_chemical_formula_weight         1202.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   14.5006(3)
_cell_length_b                   14.7943(3)
_cell_length_c                   16.1167(3)
_cell_angle_alpha                98.3400(10)
_cell_angle_beta                 107.4700(10)
_cell_angle_gamma                94.6000(10)
_cell_volume                     3234.93(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1250
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58095
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         72.19
_reflns_number_total             12579
_reflns_number_gt                10408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+2.3179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12579
_refine_ls_number_parameters     740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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 0.20393(3) 0.17702(2) 0.23183(2) 0.01327(9) Uani 1 1 d . . .
Ti1 Ti 0.25354(3) 0.32916(3) 0.35757(3) 0.01638(9) Uani 1 1 d . . .
P2 P 0.26174(4) 0.24827(4) 0.14630(3) 0.01420(11) Uani 1 1 d . . .
P3 P 0.29189(4) 0.10349(4) 0.32935(4) 0.01568(12) Uani 1 1 d . . .
P4 P 0.05659(4) 0.16374(4) 0.24104(4) 0.01561(12) Uani 1 1 d . . .
Na1 Na 0.51535(7) 0.30994(7) 0.35268(7) 0.0282(2) Uani 1 1 d . . .
N1 N 0.71444(15) 0.55109(13) 0.54296(13) 0.0195(4) Uani 1 1 d . . .
O1 O 0.61822(14) 0.21789(13) 0.30624(14) 0.0317(4) Uani 1 1 d . . .
C78 C 0.76663(17) 0.48044(17) 0.56985(15) 0.0204(5) Uani 1 1 d . . .
C77 C 0.67106(18) 0.52583(17) 0.45410(15) 0.0212(5) Uani 1 1 d . . .
H77A H 0.6307 0.5616 0.4176 0.025 Uiso 1 1 calc R . .
C76 C -0.00884(18) 0.20922(18) 0.39521(16) 0.0243(5) Uani 1 1 d . . .
H76A H -0.0712 0.1733 0.3751 0.029 Uiso 1 1 calc R . .
C75 C 0.69399(17) 0.44068(16) 0.42438(15) 0.0209(5) Uani 1 1 d . . .
H75A H 0.6724 0.4082 0.3652 0.025 Uiso 1 1 calc R . .
N4 N 0.13925(14) 0.27594(13) 0.39946(12) 0.0178(4) Uani 1 1 d . . .
C73 C 0.05690(17) 0.21461(16) 0.34861(15) 0.0186(4) Uani 1 1 d . . .
C72 C 0.12323(19) 0.30618(17) 0.47808(15) 0.0234(5) Uani 1 1 d . . .
H72A H 0.1678 0.3485 0.5260 0.028 Uiso 1 1 calc R . .
C1 C 0.18029(16) 0.30677(15) 0.06509(14) 0.0160(4) Uani 1 1 d . . .
C2 C 0.21490(18) 0.35609(16) 0.01067(15) 0.0208(5) Uani 1 1 d . . .
H2A H 0.2805 0.3557 0.0111 0.025 Uiso 1 1 calc R . .
C3 C 0.1540(2) 0.40566(17) -0.04406(16) 0.0242(5) Uani 1 1 d . . .
H3A H 0.1783 0.4395 -0.0806 0.029 Uiso 1 1 calc R . .
C4 C 0.0578(2) 0.40629(17) -0.04593(16) 0.0263(5) Uani 1 1 d . . .
H4A H 0.0166 0.4411 -0.0829 0.032 Uiso 1 1 calc R . .
C5 C 0.02259(19) 0.35600(19) 0.00628(17) 0.0276(5) Uani 1 1 d . . .
H5A H -0.0436 0.3549 0.0044 0.033 Uiso 1 1 calc R . .
C6 C 0.08399(17) 0.30703(16) 0.06166(16) 0.0206(5) Uani 1 1 d . . .
H6A H 0.0593 0.2731 0.0979 0.025 Uiso 1 1 calc R . .
C7 C 0.31715(17) 0.18203(15) 0.07202(15) 0.0174(4) Uani 1 1 d . . .
C8 C 0.41700(18) 0.17889(18) 0.09151(16) 0.0245(5) Uani 1 1 d . . .
H8A H 0.4610 0.2129 0.1453 0.029 Uiso 1 1 calc R . .
C9 C 0.45213(19) 0.12599(19) 0.03219(18) 0.0291(6) Uani 1 1 d . . .
H9A H 0.5205 0.1263 0.0447 0.035 Uiso 1 1 calc R . .
C10 C 0.3896(2) 0.07317(18) -0.04442(17) 0.0280(5) Uani 1 1 d . . .
H10A H 0.4145 0.0369 -0.0843 0.034 Uiso 1 1 calc R . .
C11 C 0.2897(2) 0.07323(18) -0.06292(17) 0.0284(6) Uani 1 1 d . . .
H11A H 0.2459 0.0357 -0.1149 0.034 Uiso 1 1 calc R . .
C12 C 0.25382(18) 0.12828(17) -0.00522(16) 0.0221(5) Uani 1 1 d . . .
H12A H 0.1855 0.1291 -0.0187 0.027 Uiso 1 1 calc R . .
C13 C 0.35432(17) 0.34148(16) 0.20982(15) 0.0185(4) Uani 1 1 d . . .
C14 C 0.6311(3) 0.1303(2) 0.3346(3) 0.0496(9) Uani 1 1 d . . .
H14A H 0.5677 0.0903 0.3155 0.059 Uiso 1 1 calc R . .
H14B H 0.6578 0.1395 0.3999 0.059 Uiso 1 1 calc R . .
C15 C 0.7008(2) 0.0862(2) 0.2934(2) 0.0391(7) Uani 1 1 d . . .
H15A H 0.7647 0.0866 0.3385 0.047 Uiso 1 1 calc R . .
H15B H 0.6743 0.0218 0.2641 0.047 Uiso 1 1 calc R . .
C16 C 0.7106(2) 0.14484(19) 0.22699(19) 0.0325(6) Uani 1 1 d . . .
H16A H 0.6626 0.1203 0.1681 0.039 Uiso 1 1 calc R . .
H16B H 0.7770 0.1485 0.2218 0.039 Uiso 1 1 calc R . .
C17 C 0.6902(2) 0.23754(19) 0.2646(2) 0.0344(6) Uani 1 1 d . . .
H17A H 0.7502 0.2732 0.3082 0.041 Uiso 1 1 calc R . .
H17B H 0.6651 0.2734 0.2171 0.041 Uiso 1 1 calc R . .
C18 C 0.38815(17) 0.18096(16) 0.41404(15) 0.0190(4) Uani 1 1 d . . .
C19 C 0.36018(17) 0.01750(16) 0.28886(16) 0.0207(5) Uani 1 1 d . . .
C20 C 0.41768(18) -0.03501(17) 0.34419(17) 0.0244(5) Uani 1 1 d . . .
H20A H 0.4167 -0.0317 0.4032 0.029 Uiso 1 1 calc R . .
C21 C 0.4763(2) -0.09200(18) 0.3135(2) 0.0312(6) Uani 1 1 d . . .
H21A H 0.5164 -0.1264 0.3519 0.037 Uiso 1 1 calc R . .
C22 C 0.4763(2) -0.0988(2) 0.2268(2) 0.0357(6) Uani 1 1 d . . .
H22A H 0.5175 -0.1369 0.2062 0.043 Uiso 1 1 calc R . .
C23 C 0.4164(2) -0.0503(2) 0.1701(2) 0.0325(6) Uani 1 1 d . . .
H23A H 0.4148 -0.0566 0.1102 0.039 Uiso 1 1 calc R . .
C24 C 0.35850(18) 0.00791(17) 0.20133(17) 0.0250(5) Uani 1 1 d . . .
H24A H 0.3175 0.0413 0.1624 0.030 Uiso 1 1 calc R . .
C25 C 0.23275(18) 0.03816(17) 0.39306(16) 0.0225(5) Uani 1 1 d . . .
C26 C 0.19858(19) -0.05534(18) 0.36340(18) 0.0283(5) Uani 1 1 d . . .
H26A H 0.2110 -0.0871 0.3130 0.034 Uiso 1 1 calc R . .
C27 C 0.1463(2) -0.1024(2) 0.4074(2) 0.0401(7) Uani 1 1 d . . .
H27A H 0.1248 -0.1665 0.3879 0.048 Uiso 1 1 calc R . .
C28 C 0.1258(2) -0.0564(2) 0.4788(2) 0.0465(8) Uani 1 1 d . . .
H28A H 0.0890 -0.0884 0.5079 0.056 Uiso 1 1 calc R . .
C29 C 0.1588(3) 0.0361(3) 0.5081(2) 0.0461(8) Uani 1 1 d . . .
H29A H 0.1448 0.0678 0.5576 0.055 Uiso 1 1 calc R . .
C30 C 0.2125(2) 0.0835(2) 0.46538(19) 0.0345(6) Uani 1 1 d . . .
H30A H 0.2352 0.1472 0.4862 0.041 Uiso 1 1 calc R . .
C31 C 0.47961(18) 0.16939(18) 0.46681(17) 0.0260(5) Uani 1 1 d . . .
H31A H 0.5073 0.1099 0.4714 0.031 Uiso 1 1 calc R . .
C32 C 0.52361(18) 0.25688(19) 0.51729(16) 0.0263(5) Uani 1 1 d . . .
H32A H 0.5822 0.2686 0.5714 0.032 Uiso 1 1 calc R . .
C33 C 0.45700(18) 0.31706(18) 0.49370(16) 0.0239(5) Uani 1 1 d . . .
H33A H 0.4583 0.3763 0.5330 0.029 Uiso 1 1 calc R . .
N3 N 0.37350(14) 0.27226(14) 0.43012(13) 0.0199(4) Uani 1 1 d . . .
C35 C 0.75537(19) 0.41144(17) 0.49841(17) 0.0248(5) Uani 1 1 d . . .
H35A H 0.7834 0.3556 0.4992 0.030 Uiso 1 1 calc R . .
C36 C 0.41471(18) 0.45889(17) 0.32037(16) 0.0252(5) Uani 1 1 d . . .
H36A H 0.4143 0.5107 0.3675 0.030 Uiso 1 1 calc R . .
N2 N 0.34497(14) 0.38314(13) 0.28914(12) 0.0178(4) Uani 1 1 d . . .
C38 C 0.43001(18) 0.39101(18) 0.19259(16) 0.0247(5) Uani 1 1 d . . .
H38A H 0.4473 0.3812 0.1367 0.030 Uiso 1 1 calc R . .
C39 C 0.46828(19) 0.46505(19) 0.26346(17) 0.0277(5) Uani 1 1 d . . .
H39A H 0.5154 0.5191 0.2656 0.033 Uiso 1 1 calc R . .
C40 C -0.05527(16) 0.19780(17) 0.16870(15) 0.0192(5) Uani 1 1 d . . .
C41 C -0.11239(18) 0.14166(19) 0.08993(16) 0.0258(5) Uani 1 1 d . . .
H41A H -0.0954 0.0827 0.0729 0.031 Uiso 1 1 calc R . .
C42 C -0.1944(2) 0.1717(2) 0.03595(18) 0.0334(6) Uani 1 1 d . . .
H42A H -0.2331 0.1329 -0.0176 0.040 Uiso 1 1 calc R . .
C43 C -0.2199(2) 0.2574(2) 0.05958(19) 0.0357(6) Uani 1 1 d . . .
H43A H -0.2766 0.2770 0.0232 0.043 Uiso 1 1 calc R . .
C44 C -0.1620(2) 0.3147(2) 0.13695(19) 0.0327(6) Uani 1 1 d . . .
H44A H -0.1784 0.3742 0.1531 0.039 Uiso 1 1 calc R . .
C45 C -0.08013(19) 0.28508(18) 0.19077(17) 0.0259(5) Uani 1 1 d . . .
H45A H -0.0406 0.3248 0.2433 0.031 Uiso 1 1 calc R . .
C46 C 0.02189(16) 0.03852(16) 0.22064(16) 0.0207(5) Uani 1 1 d . . .
C47 C 0.05385(19) -0.01306(18) 0.15742(17) 0.0272(5) Uani 1 1 d . . .
H47A H 0.0926 0.0174 0.1290 0.033 Uiso 1 1 calc R . .
C48 C 0.0299(2) -0.10848(19) 0.1352(2) 0.0356(6) Uani 1 1 d . . .
H48A H 0.0516 -0.1426 0.0917 0.043 Uiso 1 1 calc R . .
C49 C -0.0257(2) -0.15311(19) 0.1771(2) 0.0367(7) Uani 1 1 d . . .
H49A H -0.0430 -0.2181 0.1620 0.044 Uiso 1 1 calc R . .
C50 C -0.0560(2) -0.10297(19) 0.2408(2) 0.0365(7) Uani 1 1 d . . .
H50A H -0.0929 -0.1340 0.2704 0.044 Uiso 1 1 calc R . .
C51 C -0.03320(19) -0.00772(18) 0.26243(18) 0.0274(5) Uani 1 1 d . . .
H51A H -0.0554 0.0259 0.3059 0.033 Uiso 1 1 calc R . .
C52 C 0.03398(19) 0.26690(18) 0.47799(16) 0.0257(5) Uani 1 1 d . . .
H52A H 0.0066 0.2768 0.5247 0.031 Uiso 1 1 calc R . .
C54 C 0.79586(17) 0.42492(17) 0.74086(16) 0.0217(5) Uani 1 1 d . . .
C55 C 0.7634(2) 0.3330(2) 0.70115(19) 0.0337(6) Uani 1 1 d . . .
H55A H 0.7649 0.3121 0.6431 0.040 Uiso 1 1 calc R . .
C56 C 0.7290(2) 0.27245(19) 0.7456(2) 0.0366(7) Uani 1 1 d . . .
H56A H 0.7062 0.2101 0.7178 0.044 Uiso 1 1 calc R . .
C57 C 0.7277(2) 0.30186(18) 0.83065(19) 0.0299(6) Uani 1 1 d . . .
H57A H 0.7048 0.2597 0.8616 0.036 Uiso 1 1 calc R . .
C58 C 0.7596(2) 0.39271(19) 0.87026(18) 0.0339(6) Uani 1 1 d . . .
H58A H 0.7588 0.4132 0.9287 0.041 Uiso 1 1 calc R . .
C59 C 0.7929(2) 0.45425(17) 0.82511(17) 0.0265(5) Uani 1 1 d . . .
H59A H 0.8139 0.5170 0.8524 0.032 Uiso 1 1 calc R . .
C60 C 0.95797(18) 0.47431(18) 0.68169(15) 0.0238(5) Uani 1 1 d . . .
C61 C 1.00278(19) 0.4084(2) 0.72654(17) 0.0297(6) Uani 1 1 d . . .
H61A H 0.9702 0.3752 0.7581 0.036 Uiso 1 1 calc R . .
C62 C 1.0952(2) 0.3907(2) 0.72553(18) 0.0335(6) Uani 1 1 d . . .
H62A H 1.1255 0.3452 0.7562 0.040 Uiso 1 1 calc R . .
C63 C 1.1433(2) 0.4392(2) 0.67978(17) 0.0320(6) Uani 1 1 d . . .
H63A H 1.2071 0.4282 0.6803 0.038 Uiso 1 1 calc R . .
C64 C 1.0979(2) 0.5032(2) 0.63373(19) 0.0315(6) Uani 1 1 d . . .
H64A H 1.1303 0.5355 0.6014 0.038 Uiso 1 1 calc R . .
C65 C 1.0058(2) 0.52115(19) 0.63391(17) 0.0278(5) Uani 1 1 d . . .
H65A H 0.9750 0.5653 0.6016 0.033 Uiso 1 1 calc R . .
P1 P 0.8393(4) 0.5124(4) 0.6851(4) 0.0169(8) Uani 0.731(7) 1 d P . 1
O2 O 0.8463(4) 0.5895(4) 0.7174(4) 0.016(2) Uani 0.269(7) 1 d P . 2
P1A P 0.8417(13) 0.4908(9) 0.6782(12) 0.019(2) Uani 0.269(7) 1 d P . 2


_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 P2 2.1651(6) . ?
Ni1 P4 2.1810(7) . ?
Ni1 P3 2.1898(7) . ?
Ni1 Ti1 2.6892(5) . ?
Ti1 N3 2.098(2) . ?
Ti1 N4 2.1068(19) . ?
Ti1 N1 2.1263(19) 2_666 ?
Ti1 N2 2.1390(19) . ?
Ti1 O2 2.158(6) 2_666 ?
Ti1 P1 2.863(5) 2_666 ?
P2 C13 1.794(2) . ?
P2 C7 1.845(2) . ?
P2 C1 1.850(2) . ?
P3 C18 1.808(2) . ?
P3 C19 1.837(2) . ?
P3 C25 1.846(2) . ?
P4 C73 1.786(2) . ?
P4 C46 1.835(2) . ?
P4 C40 1.847(2) . ?
Na1 O1 2.311(2) . ?
Na1 C33 2.644(3) . ?
Na1 N2 2.749(2) . ?
Na1 C36 2.766(3) . ?
Na1 N3 2.767(2) . ?
Na1 C32 2.846(3) . ?
Na1 C13 2.869(3) . ?
Na1 C39 2.901(3) . ?
Na1 C38 2.974(3) . ?
Na1 C18 3.016(2) . ?
Na1 C31 3.080(3) . ?
N1 C77 1.361(3) . ?
N1 C78 1.384(3) . ?
N1 Ti1 2.1264(19) 2_666 ?
O1 C17 1.433(3) . ?
O1 C14 1.443(4) . ?
C78 C35 1.383(3) . ?
C78 P1A 1.735(18) . ?
C78 P1 1.809(7) . ?
C77 C75 1.384(3) . ?
C77 H77A 0.9500 . ?
C76 C73 1.383(3) . ?
C76 C52 1.408(3) . ?
C76 H76A 0.9500 . ?
C75 C35 1.406(4) . ?
C75 H75A 0.9500 . ?
N4 C72 1.374(3) . ?
N4 C73 1.394(3) . ?
C72 C52 1.375(4) . ?
C72 H72A 0.9500 . ?
C1 C6 1.381(3) . ?
C1 C2 1.395(3) . ?
C2 C3 1.386(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.391(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 N2 1.386(3) . ?
C13 C38 1.390(3) . ?
C14 C15 1.508(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.505(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C31 1.383(3) . ?
C18 N3 1.384(3) . ?
C19 C24 1.390(4) . ?
C19 C20 1.397(3) . ?
C20 C21 1.387(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.380(4) . ?
C25 C26 1.394(4) . ?
C26 C27 1.394(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.373(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.412(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.373(4) . ?
C32 H32A 1.0000 . ?
C33 N3 1.373(3) . ?
C33 H33A 1.0000 . ?
C35 H35A 0.9500 . ?
C36 N2 1.371(3) . ?
C36 C39 1.376(4) . ?
C36 H36A 1.0000 . ?
C38 C39 1.404(4) . ?
C38 H38A 1.0000 . ?
C39 H39A 1.0000 . ?
C40 C41 1.393(3) . ?
C40 C45 1.394(4) . ?
C41 C42 1.394(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.382(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.389(4) . ?
C46 C47 1.396(4) . ?
C47 C48 1.393(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.383(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.378(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C54 C59 1.378(3) . ?
C54 C55 1.394(4) . ?
C54 P1A 1.731(18) . ?
C54 P1 1.851(6) . ?
C55 C56 1.376(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.383(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.379(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.387(4) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C61 1.386(4) . ?
C60 C65 1.397(4) . ?
C60 P1A 1.707(17) . ?
C60 P1 1.867(6) . ?
C61 C62 1.390(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.388(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.376(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.384(4) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
P1 Ti1 2.863(5) 2_666 ?
O2 P1A 1.493(12) . ?
O2 Ti1 2.158(6) 2_666 ?

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
P2 Ni1 P4 129.33(3) . . ?
P2 Ni1 P3 123.31(3) . . ?
P4 Ni1 P3 107.36(3) . . ?
P2 Ni1 Ti1 91.00(2) . . ?
P4 Ni1 Ti1 90.05(2) . . ?
P3 Ni1 Ti1 88.27(2) . . ?
N3 Ti1 N4 102.91(8) . . ?
N3 Ti1 N1 91.67(8) . 2_666 ?
N4 Ti1 N1 91.33(8) . 2_666 ?
N3 Ti1 N2 87.92(8) . . ?
N4 Ti1 N2 167.64(8) . . ?
N1 Ti1 N2 94.32(7) 2_666 . ?
N3 Ti1 O2 167.68(17) . 2_666 ?
N4 Ti1 O2 88.24(17) . 2_666 ?
N1 Ti1 O2 82.73(17) 2_666 2_666 ?
N2 Ti1 O2 81.60(17) . 2_666 ?
N3 Ti1 Ni1 90.16(6) . . ?
N4 Ti1 Ni1 86.17(5) . . ?
N1 Ti1 Ni1 177.18(6) 2_666 . ?
N2 Ti1 Ni1 87.89(5) . . ?
O2 Ti1 Ni1 95.87(16) 2_666 . ?
N3 Ti1 P1 149.71(14) . 2_666 ?
N4 Ti1 P1 92.18(13) . 2_666 ?
N1 Ti1 P1 61.49(14) 2_666 2_666 ?
N2 Ti1 P1 80.93(13) . 2_666 ?
O2 Ti1 P1 21.5(2) 2_666 2_666 ?
Ni1 Ti1 P1 117.25(13) . 2_666 ?
C13 P2 C7 105.08(11) . . ?
C13 P2 C1 101.66(10) . . ?
C7 P2 C1 98.82(10) . . ?
C13 P2 Ni1 110.79(8) . . ?
C7 P2 Ni1 118.56(7) . . ?
C1 P2 Ni1 119.66(8) . . ?
C18 P3 C19 101.94(11) . . ?
C18 P3 C25 103.41(11) . . ?
C19 P3 C25 101.49(11) . . ?
C18 P3 Ni1 111.58(8) . . ?
C19 P3 Ni1 116.71(8) . . ?
C25 P3 Ni1 119.48(8) . . ?
C73 P4 C46 110.95(11) . . ?
C73 P4 C40 102.35(11) . . ?
C46 P4 C40 99.86(11) . . ?
C73 P4 Ni1 110.66(8) . . ?
C46 P4 Ni1 103.10(8) . . ?
C40 P4 Ni1 129.00(7) . . ?
O1 Na1 C33 130.39(9) . . ?
O1 Na1 N2 141.54(8) . . ?
C33 Na1 N2 81.65(7) . . ?
O1 Na1 C36 143.98(8) . . ?
C33 Na1 C36 85.37(8) . . ?
N2 Na1 C36 28.80(6) . . ?
O1 Na1 N3 131.49(8) . . ?
C33 Na1 N3 29.28(6) . . ?
N2 Na1 N3 64.44(6) . . ?
C36 Na1 N3 80.94(7) . . ?
O1 Na1 C32 101.88(8) . . ?
C33 Na1 C32 28.67(8) . . ?
N2 Na1 C32 109.08(7) . . ?
C36 Na1 C32 113.40(8) . . ?
N3 Na1 C32 47.42(7) . . ?
O1 Na1 C13 113.13(8) . . ?
C33 Na1 C13 107.39(8) . . ?
N2 Na1 C13 28.47(6) . . ?
C36 Na1 C13 46.12(7) . . ?
N3 Na1 C13 84.04(7) . . ?
C32 Na1 C13 131.46(8) . . ?
O1 Na1 C39 116.20(8) . . ?
C33 Na1 C39 112.38(9) . . ?
N2 Na1 C39 46.92(7) . . ?
C36 Na1 C39 27.97(8) . . ?
N3 Na1 C39 108.03(7) . . ?
C32 Na1 C39 138.82(9) . . ?
C13 Na1 C39 45.69(7) . . ?
O1 Na1 C38 101.15(8) . . ?
C33 Na1 C38 127.30(8) . . ?
N2 Na1 C38 46.45(6) . . ?
C36 Na1 C38 45.72(7) . . ?
N3 Na1 C38 109.56(7) . . ?
C32 Na1 C38 155.50(8) . . ?
C13 Na1 C38 27.44(7) . . ?
C39 Na1 C38 27.61(7) . . ?
O1 Na1 C18 104.42(8) . . ?
C33 Na1 C18 45.24(7) . . ?
N2 Na1 C18 83.16(7) . . ?
C36 Na1 C18 105.58(8) . . ?
N3 Na1 C18 27.25(6) . . ?
C32 Na1 C18 44.87(7) . . ?
C13 Na1 C18 92.88(7) . . ?
C39 Na1 C18 130.01(8) . . ?
C38 Na1 C18 120.23(7) . . ?
O1 Na1 C31 89.43(8) . . ?
C33 Na1 C31 45.17(8) . . ?
N2 Na1 C31 107.99(7) . . ?
C36 Na1 C31 125.58(8) . . ?
N3 Na1 C31 45.16(7) . . ?
C32 Na1 C31 27.21(7) . . ?
C13 Na1 C31 118.78(7) . . ?
C39 Na1 C31 153.17(8) . . ?
C38 Na1 C31 145.75(8) . . ?
C18 Na1 C31 26.20(6) . . ?
C77 N1 C78 106.11(19) . . ?
C77 N1 Ti1 139.16(17) . 2_666 ?
C78 N1 Ti1 113.37(15) . 2_666 ?
C17 O1 C14 107.9(2) . . ?
C17 O1 Na1 131.11(16) . . ?
C14 O1 Na1 119.89(17) . . ?
C35 C78 N1 110.3(2) . . ?
C35 C78 P1A 128.9(4) . . ?
N1 C78 P1A 120.5(4) . . ?
C35 C78 P1 139.1(3) . . ?
N1 C78 P1 110.1(2) . . ?
P1A C78 P1 10.5(5) . . ?
N1 C77 C75 110.5(2) . . ?
N1 C77 H77A 124.8 . . ?
C75 C77 H77A 124.8 . . ?
C73 C76 C52 107.2(2) . . ?
C73 C76 H76A 126.4 . . ?
C52 C76 H76A 126.4 . . ?
C77 C75 C35 107.0(2) . . ?
C77 C75 H75A 126.5 . . ?
C35 C75 H75A 126.5 . . ?
C72 N4 C73 105.86(19) . . ?
C72 N4 Ti1 126.23(16) . . ?
C73 N4 Ti1 127.15(15) . . ?
C76 C73 N4 109.5(2) . . ?
C76 C73 P4 134.40(18) . . ?
N4 C73 P4 116.12(16) . . ?
N4 C72 C52 110.9(2) . . ?
N4 C72 H72A 124.6 . . ?
C52 C72 H72A 124.6 . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 P2 119.60(17) . . ?
C2 C1 P2 121.71(18) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 121.2(2) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C12 C7 C8 119.0(2) . . ?
C12 C7 P2 117.04(18) . . ?
C8 C7 P2 123.85(18) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C7 C12 C11 120.5(2) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N2 C13 C38 109.5(2) . . ?
N2 C13 P2 116.36(17) . . ?
C38 C13 P2 133.63(18) . . ?
N2 C13 Na1 70.97(12) . . ?
C38 C13 Na1 80.50(14) . . ?
P2 C13 Na1 120.38(11) . . ?
O1 C14 C15 107.7(2) . . ?
O1 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O1 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 C14 104.3(2) . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 103.3(2) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
O1 C17 C16 105.2(2) . . ?
O1 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C31 C18 N3 109.8(2) . . ?
C31 C18 P3 133.0(2) . . ?
N3 C18 P3 117.14(17) . . ?
C31 C18 Na1 79.45(14) . . ?
N3 C18 Na1 66.30(12) . . ?
P3 C18 Na1 116.97(10) . . ?
C24 C19 C20 119.0(2) . . ?
C24 C19 P3 118.71(18) . . ?
C20 C19 P3 122.22(19) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 120.5(2) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C30 C25 C26 119.0(2) . . ?
C30 C25 P3 120.1(2) . . ?
C26 C25 P3 120.5(2) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 120.3(3) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C18 C31 C32 106.7(2) . . ?
C18 C31 Na1 74.35(14) . . ?
C32 C31 Na1 67.12(14) . . ?
C18 C31 H31A 126.6 . . ?
C32 C31 H31A 126.6 . . ?
Na1 C31 H31A 126.6 . . ?
C33 C32 C31 106.7(2) . . ?
C33 C32 Na1 67.49(14) . . ?
C31 C32 Na1 85.67(15) . . ?
C33 C32 H32A 125.5 . . ?
C31 C32 H32A 125.5 . . ?
Na1 C32 H32A 125.5 . . ?
N3 C33 C32 110.6(2) . . ?
N3 C33 Na1 80.34(14) . . ?
C32 C33 Na1 83.83(15) . . ?
N3 C33 H33A 122.6 . . ?
C32 C33 H33A 122.6 . . ?
Na1 C33 H33A 122.6 . . ?
C33 N3 C18 106.2(2) . . ?
C33 N3 Ti1 128.39(17) . . ?
C18 N3 Ti1 124.99(15) . . ?
C33 N3 Na1 70.38(13) . . ?
C18 N3 Na1 86.45(13) . . ?
Ti1 N3 Na1 103.89(8) . . ?
C78 C35 C75 106.1(2) . . ?
C78 C35 H35A 126.9 . . ?
C75 C35 H35A 126.9 . . ?
N2 C36 C39 110.2(2) . . ?
N2 C36 Na1 74.93(14) . . ?
C39 C36 Na1 81.51(17) . . ?
N2 C36 H36A 123.9 . . ?
C39 C36 H36A 123.9 . . ?
Na1 C36 H36A 123.9 . . ?
C36 N2 C13 106.46(19) . . ?
C36 N2 Ti1 126.68(16) . . ?
C13 N2 Ti1 126.35(15) . . ?
C36 N2 Na1 76.27(14) . . ?
C13 N2 Na1 80.57(13) . . ?
Ti1 N2 Na1 103.34(8) . . ?
C13 C38 C39 106.6(2) . . ?
C13 C38 Na1 72.06(14) . . ?
C39 C38 Na1 73.31(15) . . ?
C13 C38 H38A 126.4 . . ?
C39 C38 H38A 126.4 . . ?
Na1 C38 H38A 126.4 . . ?
C36 C39 C38 107.2(2) . . ?
C36 C39 Na1 70.52(16) . . ?
C38 C39 Na1 79.07(16) . . ?
C36 C39 H39A 125.8 . . ?
C38 C39 H39A 125.8 . . ?
Na1 C39 H39A 125.8 . . ?
C41 C40 C45 118.7(2) . . ?
C41 C40 P4 122.31(19) . . ?
C45 C40 P4 118.87(18) . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C40 120.9(2) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
C51 C46 C47 118.4(2) . . ?
C51 C46 P4 125.3(2) . . ?
C47 C46 P4 116.30(19) . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C46 C51 C50 120.2(3) . . ?
C46 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C72 C52 C76 106.6(2) . . ?
C72 C52 H52A 126.7 . . ?
C76 C52 H52A 126.7 . . ?
C59 C54 C55 119.1(2) . . ?
C59 C54 P1A 126.2(5) . . ?
C55 C54 P1A 114.6(5) . . ?
C59 C54 P1 117.3(3) . . ?
C55 C54 P1 123.6(3) . . ?
P1A C54 P1 9.9(5) . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 120.3(2) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 119.6(2) . . ?
C58 C57 H57A 120.2 . . ?
C56 C57 H57A 120.2 . . ?
C57 C58 C59 120.2(3) . . ?
C57 C58 H58A 119.9 . . ?
C59 C58 H58A 119.9 . . ?
C54 C59 C58 120.4(2) . . ?
C54 C59 H59A 119.8 . . ?
C58 C59 H59A 119.8 . . ?
C61 C60 C65 119.2(2) . . ?
C61 C60 P1A 119.8(6) . . ?
C65 C60 P1A 120.8(6) . . ?
C61 C60 P1 124.9(3) . . ?
C65 C60 P1 115.7(3) . . ?
P1A C60 P1 9.3(6) . . ?
C60 C61 C62 120.3(3) . . ?
C60 C61 H61A 119.9 . . ?
C62 C61 H61A 119.9 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C64 C63 C62 119.6(3) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 120.8(3) . . ?
C63 C64 H64A 119.6 . . ?
C65 C64 H64A 119.6 . . ?
C64 C65 C60 120.0(3) . . ?
C64 C65 H65A 120.0 . . ?
C60 C65 H65A 120.0 . . ?
C78 P1 C54 105.3(3) . . ?
C78 P1 C60 100.9(3) . . ?
C54 P1 C60 101.1(3) . . ?
C78 P1 Ti1 74.9(2) . 2_666 ?
C54 P1 Ti1 124.8(3) . 2_666 ?
C60 P1 Ti1 133.6(3) . 2_666 ?
P1A O2 Ti1 117.9(7) . 2_666 ?
O2 P1A C60 106.3(11) . . ?
O2 P1A C54 107.1(9) . . ?
C60 P1A C54 113.2(9) . . ?
O2 P1A C78 104.4(9) . . ?
C60 P1A C78 110.9(9) . . ?
C54 P1A C78 114.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Ni1 Ti1 N3 -103.40(6) . . . . ?
P4 Ni1 Ti1 N3 127.27(6) . . . . ?
P3 Ni1 Ti1 N3 19.90(6) . . . . ?
P2 Ni1 Ti1 N4 153.67(6) . . . . ?
P4 Ni1 Ti1 N4 24.33(6) . . . . ?
P3 Ni1 Ti1 N4 -83.03(6) . . . . ?
P2 Ni1 Ti1 N1 126.0(12) . . . 2_666 ?
P4 Ni1 Ti1 N1 -3.3(12) . . . 2_666 ?
P3 Ni1 Ti1 N1 -110.7(12) . . . 2_666 ?
P2 Ni1 Ti1 N2 -15.49(6) . . . . ?
P4 Ni1 Ti1 N2 -144.82(6) . . . . ?
P3 Ni1 Ti1 N2 107.81(6) . . . . ?
P2 Ni1 Ti1 O2 65.84(16) . . . 2_666 ?
P4 Ni1 Ti1 O2 -63.49(16) . . . 2_666 ?
P3 Ni1 Ti1 O2 -170.86(16) . . . 2_666 ?
P2 Ni1 Ti1 P1 63.18(14) . . . 2_666 ?
P4 Ni1 Ti1 P1 -66.15(14) . . . 2_666 ?
P3 Ni1 Ti1 P1 -173.52(14) . . . 2_666 ?
P4 Ni1 P2 C13 116.28(9) . . . . ?
P3 Ni1 P2 C13 -63.19(9) . . . . ?
Ti1 Ni1 P2 C13 25.40(8) . . . . ?
P4 Ni1 P2 C7 -122.15(9) . . . . ?
P3 Ni1 P2 C7 58.38(9) . . . . ?
Ti1 Ni1 P2 C7 146.97(9) . . . . ?
P4 Ni1 P2 C1 -1.43(9) . . . . ?
P3 Ni1 P2 C1 179.10(8) . . . . ?
Ti1 Ni1 P2 C1 -92.31(8) . . . . ?
P2 Ni1 P3 C18 63.72(9) . . . . ?
P4 Ni1 P3 C18 -115.85(8) . . . . ?
Ti1 Ni1 P3 C18 -26.34(8) . . . . ?
P2 Ni1 P3 C19 -52.89(9) . . . . ?
P4 Ni1 P3 C19 127.54(9) . . . . ?
Ti1 Ni1 P3 C19 -142.95(9) . . . . ?
P2 Ni1 P3 C25 -175.61(10) . . . . ?
P4 Ni1 P3 C25 4.82(10) . . . . ?
Ti1 Ni1 P3 C25 94.33(10) . . . . ?
P2 Ni1 P4 C73 -118.34(9) . . . . ?
P3 Ni1 P4 C73 61.19(9) . . . . ?
Ti1 Ni1 P4 C73 -27.01(8) . . . . ?
P2 Ni1 P4 C46 122.97(8) . . . . ?
P3 Ni1 P4 C46 -57.49(8) . . . . ?
Ti1 Ni1 P4 C46 -145.69(8) . . . . ?
P2 Ni1 P4 C40 8.49(11) . . . . ?
P3 Ni1 P4 C40 -171.98(10) . . . . ?
Ti1 Ni1 P4 C40 99.82(10) . . . . ?
C33 Na1 O1 C17 -142.3(2) . . . . ?
N2 Na1 O1 C17 77.8(3) . . . . ?
C36 Na1 O1 C17 29.5(3) . . . . ?
N3 Na1 O1 C17 178.6(2) . . . . ?
C32 Na1 O1 C17 -138.9(2) . . . . ?
C13 Na1 O1 C17 75.5(2) . . . . ?
C39 Na1 O1 C17 25.0(3) . . . . ?
C38 Na1 O1 C17 49.6(2) . . . . ?
C18 Na1 O1 C17 175.1(2) . . . . ?
C31 Na1 O1 C17 -163.2(2) . . . . ?
C33 Na1 O1 C14 24.3(3) . . . . ?
N2 Na1 O1 C14 -115.6(2) . . . . ?
C36 Na1 O1 C14 -164.0(2) . . . . ?
N3 Na1 O1 C14 -14.8(3) . . . . ?
C32 Na1 O1 C14 27.7(2) . . . . ?
C13 Na1 O1 C14 -117.9(2) . . . . ?
C39 Na1 O1 C14 -168.4(2) . . . . ?
C38 Na1 O1 C14 -143.9(2) . . . . ?
C18 Na1 O1 C14 -18.4(2) . . . . ?
C31 Na1 O1 C14 3.3(2) . . . . ?
C77 N1 C78 C35 -0.4(3) . . . . ?
Ti1 N1 C78 C35 -169.68(16) 2_666 . . . ?
C77 N1 C78 P1A 174.3(7) . . . . ?
Ti1 N1 C78 P1A 4.9(7) 2_666 . . . ?
C77 N1 C78 P1 173.3(3) . . . . ?
Ti1 N1 C78 P1 4.0(3) 2_666 . . . ?
C78 N1 C77 C75 0.4(3) . . . . ?
Ti1 N1 C77 C75 165.36(19) 2_666 . . . ?
N1 C77 C75 C35 -0.4(3) . . . . ?
N3 Ti1 N4 C72 77.2(2) . . . . ?
N1 Ti1 N4 C72 -14.8(2) 2_666 . . . ?
N2 Ti1 N4 C72 -132.1(3) . . . . ?
O2 Ti1 N4 C72 -97.5(2) 2_666 . . . ?
Ni1 Ti1 N4 C72 166.5(2) . . . . ?
P1 Ti1 N4 C72 -76.3(2) 2_666 . . . ?
N3 Ti1 N4 C73 -114.16(19) . . . . ?
N1 Ti1 N4 C73 153.82(19) 2_666 . . . ?
N2 Ti1 N4 C73 36.6(5) . . . . ?
O2 Ti1 N4 C73 71.1(2) 2_666 . . . ?
Ni1 Ti1 N4 C73 -24.88(19) . . . . ?
P1 Ti1 N4 C73 92.3(2) 2_666 . . . ?
C52 C76 C73 N4 -1.3(3) . . . . ?
C52 C76 C73 P4 -179.6(2) . . . . ?
C72 N4 C73 C76 1.1(3) . . . . ?
Ti1 N4 C73 C76 -169.35(17) . . . . ?
C72 N4 C73 P4 179.76(17) . . . . ?
Ti1 N4 C73 P4 9.3(3) . . . . ?
C46 P4 C73 C76 -50.0(3) . . . . ?
C40 P4 C73 C76 55.7(3) . . . . ?
Ni1 P4 C73 C76 -163.8(2) . . . . ?
C46 P4 C73 N4 131.78(17) . . . . ?
C40 P4 C73 N4 -122.47(18) . . . . ?
Ni1 P4 C73 N4 18.0(2) . . . . ?
C73 N4 C72 C52 -0.6(3) . . . . ?
Ti1 N4 C72 C52 170.05(17) . . . . ?
C13 P2 C1 C6 -120.23(19) . . . . ?
C7 P2 C1 C6 132.27(19) . . . . ?
Ni1 P2 C1 C6 2.1(2) . . . . ?
C13 P2 C1 C2 55.5(2) . . . . ?
C7 P2 C1 C2 -52.0(2) . . . . ?
Ni1 P2 C1 C2 177.83(15) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
P2 C1 C2 C3 -174.45(18) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
P2 C1 C6 C5 175.10(19) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C13 P2 C7 C12 -156.62(19) . . . . ?
C1 P2 C7 C12 -51.9(2) . . . . ?
Ni1 P2 C7 C12 78.97(19) . . . . ?
C13 P2 C7 C8 27.3(2) . . . . ?
C1 P2 C7 C8 132.0(2) . . . . ?
Ni1 P2 C7 C8 -97.1(2) . . . . ?
C12 C7 C8 C9 3.0(4) . . . . ?
P2 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 C10 -2.7(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
P2 C7 C12 C11 -177.3(2) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C7 P2 C13 N2 -159.11(17) . . . . ?
C1 P2 C13 N2 98.31(19) . . . . ?
Ni1 P2 C13 N2 -29.9(2) . . . . ?
C7 P2 C13 C38 30.5(3) . . . . ?
C1 P2 C13 C38 -72.1(3) . . . . ?
Ni1 P2 C13 C38 159.7(2) . . . . ?
C7 P2 C13 Na1 -76.66(13) . . . . ?
C1 P2 C13 Na1 -179.24(11) . . . . ?
Ni1 P2 C13 Na1 52.53(12) . . . . ?
O1 Na1 C13 N2 176.95(13) . . . . ?
C33 Na1 C13 N2 26.25(14) . . . . ?
C36 Na1 C13 N2 -39.01(12) . . . . ?
N3 Na1 C13 N2 44.14(13) . . . . ?
C32 Na1 C13 N2 44.42(17) . . . . ?
C39 Na1 C13 N2 -78.33(14) . . . . ?
C38 Na1 C13 N2 -114.5(2) . . . . ?
C18 Na1 C13 N2 69.94(13) . . . . ?
C31 Na1 C13 N2 74.12(14) . . . . ?
O1 Na1 C13 C38 -68.52(16) . . . . ?
C33 Na1 C13 C38 140.78(15) . . . . ?
N2 Na1 C13 C38 114.5(2) . . . . ?
C36 Na1 C13 C38 75.52(16) . . . . ?
N3 Na1 C13 C38 158.67(15) . . . . ?
C32 Na1 C13 C38 158.95(15) . . . . ?
C39 Na1 C13 C38 36.20(15) . . . . ?
C18 Na1 C13 C38 -175.53(15) . . . . ?
C31 Na1 C13 C38 -171.35(14) . . . . ?
O1 Na1 C13 P2 66.95(14) . . . . ?
C33 Na1 C13 P2 -83.75(13) . . . . ?
N2 Na1 C13 P2 -110.01(18) . . . . ?
C36 Na1 C13 P2 -149.01(17) . . . . ?
N3 Na1 C13 P2 -65.87(12) . . . . ?
C32 Na1 C13 P2 -65.59(16) . . . . ?
C39 Na1 C13 P2 171.66(17) . . . . ?
C38 Na1 C13 P2 135.5(2) . . . . ?
C18 Na1 C13 P2 -40.06(13) . . . . ?
C31 Na1 C13 P2 -35.89(15) . . . . ?
C17 O1 C14 C15 -11.1(4) . . . . ?
Na1 O1 C14 C15 179.5(2) . . . . ?
O1 C14 C15 C16 -10.7(4) . . . . ?
C14 C15 C16 C17 27.2(3) . . . . ?
C14 O1 C17 C16 28.6(3) . . . . ?
Na1 O1 C17 C16 -163.62(18) . . . . ?
C15 C16 C17 O1 -34.6(3) . . . . ?
C19 P3 C18 C31 -26.2(3) . . . . ?
C25 P3 C18 C31 78.9(3) . . . . ?
Ni1 P3 C18 C31 -151.5(2) . . . . ?
C19 P3 C18 N3 150.72(18) . . . . ?
C25 P3 C18 N3 -104.22(19) . . . . ?
Ni1 P3 C18 N3 25.4(2) . . . . ?
C19 P3 C18 Na1 74.96(13) . . . . ?
C25 P3 C18 Na1 -179.98(11) . . . . ?
Ni1 P3 C18 Na1 -50.32(12) . . . . ?
O1 Na1 C18 C31 56.92(16) . . . . ?
C33 Na1 C18 C31 -76.50(17) . . . . ?
N2 Na1 C18 C31 -161.50(16) . . . . ?
C36 Na1 C18 C31 -143.26(15) . . . . ?
N3 Na1 C18 C31 -117.3(2) . . . . ?
C32 Na1 C18 C31 -35.55(15) . . . . ?
C13 Na1 C18 C31 171.69(15) . . . . ?
C39 Na1 C18 C31 -158.89(15) . . . . ?
C38 Na1 C18 C31 169.30(15) . . . . ?
O1 Na1 C18 N3 174.18(13) . . . . ?
C33 Na1 C18 N3 40.76(13) . . . . ?
N2 Na1 C18 N3 -44.24(13) . . . . ?
C36 Na1 C18 N3 -26.00(14) . . . . ?
C32 Na1 C18 N3 81.71(15) . . . . ?
C13 Na1 C18 N3 -71.05(13) . . . . ?
C39 Na1 C18 N3 -41.63(16) . . . . ?
C38 Na1 C18 N3 -73.43(15) . . . . ?
C31 Na1 C18 N3 117.3(2) . . . . ?
O1 Na1 C18 P3 -76.21(13) . . . . ?
C33 Na1 C18 P3 150.38(17) . . . . ?
N2 Na1 C18 P3 65.37(12) . . . . ?
C36 Na1 C18 P3 83.62(13) . . . . ?
N3 Na1 C18 P3 109.61(18) . . . . ?
C32 Na1 C18 P3 -168.67(18) . . . . ?
C13 Na1 C18 P3 38.56(13) . . . . ?
C39 Na1 C18 P3 67.99(15) . . . . ?
C38 Na1 C18 P3 36.18(15) . . . . ?
C31 Na1 C18 P3 -133.1(2) . . . . ?
C18 P3 C19 C24 -117.3(2) . . . . ?
C25 P3 C19 C24 136.1(2) . . . . ?
Ni1 P3 C19 C24 4.5(2) . . . . ?
C18 P3 C19 C20 59.2(2) . . . . ?
C25 P3 C19 C20 -47.3(2) . . . . ?
Ni1 P3 C19 C20 -178.95(17) . . . . ?
C24 C19 C20 C21 3.5(4) . . . . ?
P3 C19 C20 C21 -173.1(2) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 2.2(4) . . . . ?
C20 C19 C24 C23 -2.7(4) . . . . ?
P3 C19 C24 C23 174.0(2) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C18 P3 C25 C30 44.5(2) . . . . ?
C19 P3 C25 C30 149.9(2) . . . . ?
Ni1 P3 C25 C30 -80.1(2) . . . . ?
C18 P3 C25 C26 -142.5(2) . . . . ?
C19 P3 C25 C26 -37.1(2) . . . . ?
Ni1 P3 C25 C26 92.9(2) . . . . ?
C30 C25 C26 C27 -1.2(4) . . . . ?
P3 C25 C26 C27 -174.2(2) . . . . ?
C25 C26 C27 C28 1.8(4) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
P3 C25 C30 C29 173.3(2) . . . . ?
C28 C29 C30 C25 0.3(5) . . . . ?
N3 C18 C31 C32 -0.3(3) . . . . ?
P3 C18 C31 C32 176.83(19) . . . . ?
Na1 C18 C31 C32 59.63(18) . . . . ?
N3 C18 C31 Na1 -59.90(16) . . . . ?
P3 C18 C31 Na1 117.2(2) . . . . ?
O1 Na1 C31 C18 -125.75(16) . . . . ?
C33 Na1 C31 C18 76.78(16) . . . . ?
N2 Na1 C31 C18 19.34(16) . . . . ?
C36 Na1 C31 C18 45.11(18) . . . . ?
N3 Na1 C31 C18 35.02(14) . . . . ?
C32 Na1 C31 C18 116.2(2) . . . . ?
C13 Na1 C31 C18 -9.48(18) . . . . ?
C39 Na1 C31 C18 37.7(3) . . . . ?
C38 Na1 C31 C18 -16.6(2) . . . . ?
O1 Na1 C31 C32 118.01(16) . . . . ?
C33 Na1 C31 C32 -39.46(15) . . . . ?
N2 Na1 C31 C32 -96.90(16) . . . . ?
C36 Na1 C31 C32 -71.13(18) . . . . ?
N3 Na1 C31 C32 -81.21(17) . . . . ?
C13 Na1 C31 C32 -125.72(16) . . . . ?
C39 Na1 C31 C32 -78.6(2) . . . . ?
C38 Na1 C31 C32 -132.79(17) . . . . ?
C18 Na1 C31 C32 -116.2(2) . . . . ?
C18 C31 C32 C33 0.6(3) . . . . ?
Na1 C31 C32 C33 64.95(17) . . . . ?
C18 C31 C32 Na1 -64.39(19) . . . . ?
O1 Na1 C32 C33 -174.50(15) . . . . ?
N2 Na1 C32 C33 -17.65(16) . . . . ?
C36 Na1 C32 C33 12.95(17) . . . . ?
N3 Na1 C32 C33 -37.94(14) . . . . ?
C13 Na1 C32 C33 -38.33(19) . . . . ?
C39 Na1 C32 C33 27.7(2) . . . . ?
C38 Na1 C32 C33 -14.8(3) . . . . ?
C18 Na1 C32 C33 -75.91(16) . . . . ?
C31 Na1 C32 C33 -110.1(2) . . . . ?
O1 Na1 C32 C31 -64.44(16) . . . . ?
C33 Na1 C32 C31 110.1(2) . . . . ?
N2 Na1 C32 C31 92.40(16) . . . . ?
C36 Na1 C32 C31 123.01(16) . . . . ?
N3 Na1 C32 C31 72.12(15) . . . . ?
C13 Na1 C32 C31 71.73(19) . . . . ?
C39 Na1 C32 C31 137.79(16) . . . . ?
C38 Na1 C32 C31 95.3(2) . . . . ?
C18 Na1 C32 C31 34.15(14) . . . . ?
C31 C32 C33 N3 -0.7(3) . . . . ?
Na1 C32 C33 N3 77.23(18) . . . . ?
C31 C32 C33 Na1 -77.90(19) . . . . ?
O1 Na1 C33 N3 -105.14(16) . . . . ?
N2 Na1 C33 N3 50.95(14) . . . . ?
C36 Na1 C33 N3 79.70(15) . . . . ?
C32 Na1 C33 N3 -112.2(2) . . . . ?
C13 Na1 C33 N3 38.64(16) . . . . ?
C39 Na1 C33 N3 87.14(15) . . . . ?
C38 Na1 C33 N3 60.13(17) . . . . ?
C18 Na1 C33 N3 -37.68(12) . . . . ?
C31 Na1 C33 N3 -74.93(15) . . . . ?
O1 Na1 C33 C32 7.07(19) . . . . ?
N2 Na1 C33 C32 163.16(15) . . . . ?
C36 Na1 C33 C32 -168.09(16) . . . . ?
N3 Na1 C33 C32 112.2(2) . . . . ?
C13 Na1 C33 C32 150.86(15) . . . . ?
C39 Na1 C33 C32 -160.65(15) . . . . ?
C38 Na1 C33 C32 172.34(14) . . . . ?
C18 Na1 C33 C32 74.53(16) . . . . ?
C31 Na1 C33 C32 37.28(14) . . . . ?
C32 C33 N3 C18 0.5(3) . . . . ?
Na1 C33 N3 C18 80.11(16) . . . . ?
C32 C33 N3 Ti1 -172.05(17) . . . . ?
Na1 C33 N3 Ti1 -92.45(16) . . . . ?
C32 C33 N3 Na1 -79.60(19) . . . . ?
C31 C18 N3 C33 -0.1(3) . . . . ?
P3 C18 N3 C33 -177.75(16) . . . . ?
Na1 C18 N3 C33 -68.39(15) . . . . ?
C31 C18 N3 Ti1 172.74(16) . . . . ?
P3 C18 N3 Ti1 -4.9(3) . . . . ?
Na1 C18 N3 Ti1 104.49(16) . . . . ?
C31 C18 N3 Na1 68.25(19) . . . . ?
P3 C18 N3 Na1 -109.36(14) . . . . ?
N4 Ti1 N3 C33 -115.6(2) . . . . ?
N1 Ti1 N3 C33 -23.8(2) 2_666 . . . ?
N2 Ti1 N3 C33 70.4(2) . . . . ?
O2 Ti1 N3 C33 38.8(8) 2_666 . . . ?
Ni1 Ti1 N3 C33 158.3(2) . . . . ?
P1 Ti1 N3 C33 2.4(4) 2_666 . . . ?
N4 Ti1 N3 C18 73.15(19) . . . . ?
N1 Ti1 N3 C18 164.90(19) 2_666 . . . ?
N2 Ti1 N3 C18 -100.84(19) . . . . ?
O2 Ti1 N3 C18 -132.5(8) 2_666 . . . ?
Ni1 Ti1 N3 C18 -12.96(18) . . . . ?
P1 Ti1 N3 C18 -168.8(3) 2_666 . . . ?
N4 Ti1 N3 Na1 168.62(7) . . . . ?
N1 Ti1 N3 Na1 -99.63(8) 2_666 . . . ?
N2 Ti1 N3 Na1 -5.37(8) . . . . ?
O2 Ti1 N3 Na1 -37.0(8) 2_666 . . . ?
Ni1 Ti1 N3 Na1 82.51(6) . . . . ?
P1 Ti1 N3 Na1 -73.3(3) 2_666 . . . ?
O1 Na1 N3 C33 101.03(17) . . . . ?
N2 Na1 N3 C33 -121.60(16) . . . . ?
C36 Na1 N3 C33 -96.75(15) . . . . ?
C32 Na1 N3 C33 37.10(15) . . . . ?
C13 Na1 N3 C33 -143.19(15) . . . . ?
C39 Na1 N3 C33 -103.78(15) . . . . ?
C38 Na1 N3 C33 -132.94(15) . . . . ?
C18 Na1 N3 C33 108.6(2) . . . . ?
C31 Na1 N3 C33 74.96(16) . . . . ?
O1 Na1 N3 C18 -7.54(17) . . . . ?
C33 Na1 N3 C18 -108.6(2) . . . . ?
N2 Na1 N3 C18 129.83(14) . . . . ?
C36 Na1 N3 C18 154.69(14) . . . . ?
C32 Na1 N3 C18 -71.47(14) . . . . ?
C13 Na1 N3 C18 108.24(13) . . . . ?
C39 Na1 N3 C18 147.65(13) . . . . ?
C38 Na1 N3 C18 118.49(13) . . . . ?
C31 Na1 N3 C18 -33.61(13) . . . . ?
O1 Na1 N3 Ti1 -132.74(10) . . . . ?
C33 Na1 N3 Ti1 126.22(17) . . . . ?
N2 Na1 N3 Ti1 4.63(7) . . . . ?
C36 Na1 N3 Ti1 29.48(8) . . . . ?
C32 Na1 N3 Ti1 163.33(13) . . . . ?
C13 Na1 N3 Ti1 -16.96(8) . . . . ?
C39 Na1 N3 Ti1 22.45(10) . . . . ?
C38 Na1 N3 Ti1 -6.71(10) . . . . ?
C18 Na1 N3 Ti1 -125.21(16) . . . . ?
C31 Na1 N3 Ti1 -158.81(12) . . . . ?
N1 C78 C35 C75 0.1(3) . . . . ?
P1A C78 C35 C75 -173.9(8) . . . . ?
P1 C78 C35 C75 -170.7(4) . . . . ?
C77 C75 C35 C78 0.1(3) . . . . ?
O1 Na1 C36 N2 105.20(17) . . . . ?
C33 Na1 C36 N2 -81.07(14) . . . . ?
N3 Na1 C36 N2 -51.91(13) . . . . ?
C32 Na1 C36 N2 -87.27(14) . . . . ?
C13 Na1 C36 N2 38.52(12) . . . . ?
C39 Na1 C36 N2 113.7(2) . . . . ?
C38 Na1 C36 N2 77.08(14) . . . . ?
C18 Na1 C36 N2 -40.19(14) . . . . ?
C31 Na1 C36 N2 -59.13(16) . . . . ?
O1 Na1 C36 C39 -8.5(2) . . . . ?
C33 Na1 C36 C39 165.21(15) . . . . ?
N2 Na1 C36 C39 -113.7(2) . . . . ?
N3 Na1 C36 C39 -165.63(15) . . . . ?
C32 Na1 C36 C39 159.02(14) . . . . ?
C13 Na1 C36 C39 -75.19(15) . . . . ?
C38 Na1 C36 C39 -36.63(14) . . . . ?
C18 Na1 C36 C39 -153.90(14) . . . . ?
C31 Na1 C36 C39 -172.85(14) . . . . ?
C39 C36 N2 C13 -0.8(3) . . . . ?
Na1 C36 N2 C13 -75.63(16) . . . . ?
C39 C36 N2 Ti1 171.35(18) . . . . ?
Na1 C36 N2 Ti1 96.55(16) . . . . ?
C39 C36 N2 Na1 74.8(2) . . . . ?
C38 C13 N2 C36 0.4(3) . . . . ?
P2 C13 N2 C36 -172.24(17) . . . . ?
Na1 C13 N2 C36 72.55(17) . . . . ?
C38 C13 N2 Ti1 -171.79(17) . . . . ?
P2 C13 N2 Ti1 15.5(3) . . . . ?
Na1 C13 N2 Ti1 -99.67(15) . . . . ?
C38 C13 N2 Na1 -72.11(18) . . . . ?
P2 C13 N2 Na1 115.22(15) . . . . ?
N3 Ti1 N2 C36 -77.3(2) . . . . ?
N4 Ti1 N2 C36 131.2(3) . . . . ?
N1 Ti1 N2 C36 14.2(2) 2_666 . . . ?
O2 Ti1 N2 C36 96.2(3) 2_666 . . . ?
Ni1 Ti1 N2 C36 -167.5(2) . . . . ?
P1 Ti1 N2 C36 74.5(2) 2_666 . . . ?
N3 Ti1 N2 C13 93.41(19) . . . . ?
N4 Ti1 N2 C13 -58.1(4) . . . . ?
N1 Ti1 N2 C13 -175.08(19) 2_666 . . . ?
O2 Ti1 N2 C13 -93.1(2) 2_666 . . . ?
Ni1 Ti1 N2 C13 3.17(19) . . . . ?
P1 Ti1 N2 C13 -114.9(2) 2_666 . . . ?
N3 Ti1 N2 Na1 5.39(8) . . . . ?
N4 Ti1 N2 Na1 -146.1(3) . . . . ?
N1 Ti1 N2 Na1 96.91(8) 2_666 . . . ?
O2 Ti1 N2 Na1 178.90(17) 2_666 . . . ?
Ni1 Ti1 N2 Na1 -84.85(6) . . . . ?
P1 Ti1 N2 Na1 157.13(14) 2_666 . . . ?
O1 Na1 N2 C36 -114.15(17) . . . . ?
C33 Na1 N2 C36 95.61(14) . . . . ?
N3 Na1 N2 C36 120.51(15) . . . . ?
C32 Na1 N2 C36 104.07(15) . . . . ?
C13 Na1 N2 C36 -109.65(19) . . . . ?
C39 Na1 N2 C36 -36.01(14) . . . . ?
C38 Na1 N2 C36 -74.30(15) . . . . ?
C18 Na1 N2 C36 141.24(14) . . . . ?
C31 Na1 N2 C36 132.78(14) . . . . ?
O1 Na1 N2 C13 -4.51(19) . . . . ?
C33 Na1 N2 C13 -154.74(14) . . . . ?
C36 Na1 N2 C13 109.65(19) . . . . ?
N3 Na1 N2 C13 -129.85(14) . . . . ?
C32 Na1 N2 C13 -146.29(13) . . . . ?
C39 Na1 N2 C13 73.63(14) . . . . ?
C38 Na1 N2 C13 35.34(13) . . . . ?
C18 Na1 N2 C13 -109.11(13) . . . . ?
C31 Na1 N2 C13 -117.58(13) . . . . ?
O1 Na1 N2 Ti1 120.81(12) . . . . ?
C33 Na1 N2 Ti1 -29.42(8) . . . . ?
C36 Na1 N2 Ti1 -125.03(16) . . . . ?
N3 Na1 N2 Ti1 -4.53(6) . . . . ?
C32 Na1 N2 Ti1 -20.97(10) . . . . ?
C13 Na1 N2 Ti1 125.32(15) . . . . ?
C39 Na1 N2 Ti1 -161.05(12) . . . . ?
C38 Na1 N2 Ti1 160.66(12) . . . . ?
C18 Na1 N2 Ti1 16.21(7) . . . . ?
C31 Na1 N2 Ti1 7.74(10) . . . . ?
N2 C13 C38 C39 0.1(3) . . . . ?
P2 C13 C38 C39 171.0(2) . . . . ?
Na1 C13 C38 C39 -65.69(19) . . . . ?
N2 C13 C38 Na1 65.80(16) . . . . ?
P2 C13 C38 Na1 -123.3(2) . . . . ?
O1 Na1 C38 C13 119.29(15) . . . . ?
C33 Na1 C38 C13 -49.33(18) . . . . ?
N2 Na1 C38 C13 -36.75(13) . . . . ?
C36 Na1 C38 C13 -77.12(16) . . . . ?
N3 Na1 C38 C13 -22.58(16) . . . . ?
C32 Na1 C38 C13 -40.5(3) . . . . ?
C39 Na1 C38 C13 -114.3(2) . . . . ?
C18 Na1 C38 C13 5.17(17) . . . . ?
C31 Na1 C38 C13 13.5(2) . . . . ?
O1 Na1 C38 C39 -126.45(15) . . . . ?
C33 Na1 C38 C39 64.93(18) . . . . ?
N2 Na1 C38 C39 77.52(16) . . . . ?
C36 Na1 C38 C39 37.14(15) . . . . ?
N3 Na1 C38 C39 91.68(16) . . . . ?
C32 Na1 C38 C39 73.8(2) . . . . ?
C13 Na1 C38 C39 114.3(2) . . . . ?
C18 Na1 C38 C39 119.44(15) . . . . ?
C31 Na1 C38 C39 127.81(18) . . . . ?
N2 C36 C39 C38 0.9(3) . . . . ?
Na1 C36 C39 C38 71.3(2) . . . . ?
N2 C36 C39 Na1 -70.42(19) . . . . ?
C13 C38 C39 C36 -0.6(3) . . . . ?
Na1 C38 C39 C36 -65.5(2) . . . . ?
C13 C38 C39 Na1 64.84(18) . . . . ?
O1 Na1 C39 C36 174.43(15) . . . . ?
C33 Na1 C39 C36 -15.97(16) . . . . ?
N2 Na1 C39 C36 37.15(13) . . . . ?
N3 Na1 C39 C36 14.94(16) . . . . ?
C32 Na1 C39 C36 -29.9(2) . . . . ?
C13 Na1 C39 C36 76.88(15) . . . . ?
C38 Na1 C39 C36 112.8(2) . . . . ?
C18 Na1 C39 C36 33.59(18) . . . . ?
C31 Na1 C39 C36 13.0(3) . . . . ?
O1 Na1 C39 C38 61.59(17) . . . . ?
C33 Na1 C39 C38 -128.81(15) . . . . ?
N2 Na1 C39 C38 -75.69(15) . . . . ?
C36 Na1 C39 C38 -112.8(2) . . . . ?
N3 Na1 C39 C38 -97.90(15) . . . . ?
C32 Na1 C39 C38 -142.78(16) . . . . ?
C13 Na1 C39 C38 -35.96(14) . . . . ?
C18 Na1 C39 C38 -79.25(17) . . . . ?
C31 Na1 C39 C38 -99.9(2) . . . . ?
C73 P4 C40 C41 -146.6(2) . . . . ?
C46 P4 C40 C41 -32.5(2) . . . . ?
Ni1 P4 C40 C41 83.4(2) . . . . ?
C73 P4 C40 C45 37.5(2) . . . . ?
C46 P4 C40 C45 151.7(2) . . . . ?
Ni1 P4 C40 C45 -92.4(2) . . . . ?
C45 C40 C41 C42 -1.9(4) . . . . ?
P4 C40 C41 C42 -177.8(2) . . . . ?
C40 C41 C42 C43 0.2(4) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
C43 C44 C45 C40 -0.5(4) . . . . ?
C41 C40 C45 C44 2.1(4) . . . . ?
P4 C40 C45 C44 178.1(2) . . . . ?
C73 P4 C46 C51 24.3(3) . . . . ?
C40 P4 C46 C51 -83.1(2) . . . . ?
Ni1 P4 C46 C51 142.7(2) . . . . ?
C73 P4 C46 C47 -156.07(19) . . . . ?
C40 P4 C46 C47 96.5(2) . . . . ?
Ni1 P4 C46 C47 -37.6(2) . . . . ?
C51 C46 C47 C48 1.1(4) . . . . ?
P4 C46 C47 C48 -178.6(2) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C47 C46 C51 C50 -0.4(4) . . . . ?
P4 C46 C51 C50 179.3(2) . . . . ?
C49 C50 C51 C46 -0.9(4) . . . . ?
N4 C72 C52 C76 -0.2(3) . . . . ?
C73 C76 C52 C72 0.9(3) . . . . ?
C59 C54 C55 C56 -0.1(4) . . . . ?
P1A C54 C55 C56 177.3(7) . . . . ?
P1 C54 C55 C56 -177.8(3) . . . . ?
C54 C55 C56 C57 -0.9(5) . . . . ?
C55 C56 C57 C58 0.9(5) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
C55 C54 C59 C58 1.1(4) . . . . ?
P1A C54 C59 C58 -176.0(7) . . . . ?
P1 C54 C59 C58 178.9(3) . . . . ?
C57 C58 C59 C54 -1.0(5) . . . . ?
C65 C60 C61 C62 1.4(4) . . . . ?
P1A C60 C61 C62 176.2(6) . . . . ?
P1 C60 C61 C62 -174.5(3) . . . . ?
C60 C61 C62 C63 0.2(4) . . . . ?
C61 C62 C63 C64 -1.6(4) . . . . ?
C62 C63 C64 C65 1.3(4) . . . . ?
C63 C64 C65 C60 0.4(4) . . . . ?
C61 C60 C65 C64 -1.7(4) . . . . ?
P1A C60 C65 C64 -176.5(6) . . . . ?
P1 C60 C65 C64 174.6(3) . . . . ?
C35 C78 P1 C54 -69.3(5) . . . . ?
N1 C78 P1 C54 119.9(2) . . . . ?
P1A C78 P1 C54 -55(4) . . . . ?
C35 C78 P1 C60 35.6(5) . . . . ?
N1 C78 P1 C60 -135.3(2) . . . . ?
P1A C78 P1 C60 49(4) . . . . ?
C35 C78 P1 Ti1 168.1(3) . . . 2_666 ?
N1 C78 P1 Ti1 -2.8(2) . . . 2_666 ?
P1A C78 P1 Ti1 -178(4) . . . 2_666 ?
C59 C54 P1 C78 -144.0(3) . . . . ?
C55 C54 P1 C78 33.7(4) . . . . ?
P1A C54 P1 C78 61(5) . . . . ?
C59 C54 P1 C60 111.3(3) . . . . ?
C55 C54 P1 C60 -71.0(4) . . . . ?
P1A C54 P1 C60 -44(5) . . . . ?
C59 C54 P1 Ti1 -62.0(4) . . . 2_666 ?
C55 C54 P1 Ti1 115.7(3) . . . 2_666 ?
P1A C54 P1 Ti1 143(5) . . . 2_666 ?
C61 C60 P1 C78 -118.8(3) . . . . ?
C65 C60 P1 C78 65.1(3) . . . . ?
P1A C60 P1 C78 -60(5) . . . . ?
C61 C60 P1 C54 -10.7(4) . . . . ?
C65 C60 P1 C54 173.2(2) . . . . ?
P1A C60 P1 C54 48(5) . . . . ?
C61 C60 P1 Ti1 161.7(3) . . . 2_666 ?
C65 C60 P1 Ti1 -14.4(5) . . . 2_666 ?
P1A C60 P1 Ti1 -139(5) . . . 2_666 ?
Ti1 O2 P1A C60 128.0(7) 2_666 . . . ?
Ti1 O2 P1A C54 -110.7(8) 2_666 . . . ?
Ti1 O2 P1A C78 10.7(12) 2_666 . . . ?
C61 C60 P1A O2 121.8(8) . . . . ?
C65 C60 P1A O2 -63.5(11) . . . . ?
P1 C60 P1A O2 -4(4) . . . . ?
C61 C60 P1A C54 4.4(11) . . . . ?
C65 C60 P1A C54 179.2(5) . . . . ?
P1 C60 P1A C54 -121(5) . . . . ?
C61 C60 P1A C78 -125.3(7) . . . . ?
C65 C60 P1A C78 49.5(9) . . . . ?
P1 C60 P1A C78 109(5) . . . . ?
C59 C54 P1A O2 -18.5(13) . . . . ?
C55 C54 P1A O2 164.3(7) . . . . ?
P1 C54 P1A O2 9(4) . . . . ?
C59 C54 P1A C60 98.3(7) . . . . ?
C55 C54 P1A C60 -78.8(10) . . . . ?
P1 C54 P1A C60 126(5) . . . . ?
C59 C54 P1A C78 -133.6(5) . . . . ?
C55 C54 P1A C78 49.3(8) . . . . ?
P1 C54 P1A C78 -106(5) . . . . ?
C35 C78 P1A O2 163.2(5) . . . . ?
N1 C78 P1A O2 -10.3(12) . . . . ?
P1 C78 P1A O2 -5(3) . . . . ?
C35 C78 P1A C60 49.1(12) . . . . ?
N1 C78 P1A C60 -124.4(5) . . . . ?
P1 C78 P1A C60 -119(5) . . . . ?
C35 C78 P1A C54 -80.1(9) . . . . ?
N1 C78 P1A C54 106.4(6) . . . . ?
P1 C78 P1A C54 111(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        72.19
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16012_0m
_database_code_depnum_ccdc_archive 'CCDC 1450737'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H52 N4 Ni O P4 Ti'
_chemical_formula_weight         1135.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.6014(16)
_cell_length_b                   12.1966(16)
_cell_length_c                   21.545(3)
_cell_angle_alpha                75.265(6)
_cell_angle_beta                 76.711(6)
_cell_angle_gamma                67.796(6)
_cell_volume                     2699.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56147
_diffrn_reflns_av_R_equivalents  0.1772
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         72.47
_reflns_number_total             10414
_reflns_number_gt                8239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0486P)²+2.7494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10414
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.44845(4) 0.58967(4) 0.80716(2) 0.01473(11) Uani 1 1 d . . .
Ni1 Ni 0.42098(4) 0.81611(5) 0.75922(2) 0.02345(13) Uani 1 1 d . . .
P1 P 0.44212(6) 0.82508(6) 0.85785(3) 0.01702(14) Uani 1 1 d . . .
P4 P 0.50275(6) 0.45497(6) 0.71061(3) 0.01774(14) Uani 1 1 d . . .
P3 P 0.60291(6) 0.74449(6) 0.69761(3) 0.01601(14) Uani 1 1 d . . .
P2 P 0.22712(6) 0.83712(6) 0.74900(3) 0.01907(14) Uani 1 1 d . . .
N4 N 0.4910(2) 0.4056(2) 0.83771(12) 0.0187(4) Uani 1 1 d . . .
N3 N 0.6434(2) 0.5488(2) 0.79036(11) 0.0173(4) Uani 1 1 d . . .
N2 N 0.2756(2) 0.5987(2) 0.79523(12) 0.0183(4) Uani 1 1 d . . .
C6 C 0.1858(2) 0.7041(2) 0.77075(14) 0.0200(5) Uani 1 1 d . . .
C5 C 0.5992(3) 0.7943(2) 0.87522(13) 0.0194(5) Uani 1 1 d . . .
N1 N 0.3851(2) 0.6193(2) 0.89871(12) 0.0208(5) Uani 1 1 d . . .
C4 C 0.5300(2) 0.3485(2) 0.78476(14) 0.0196(5) Uani 1 1 d . . .
C3 C 0.7356(3) 0.4505(2) 0.81774(14) 0.0197(5) Uani 1 1 d . . .
H3A H 0.7207 0.3886 0.8520 0.024 Uiso 1 1 calc R . .
C2 C 0.5198(3) 0.3170(3) 0.89100(14) 0.0221(5) Uani 1 1 d . . .
H2A H 0.5036 0.3299 0.9343 0.027 Uiso 1 1 calc R . .
C020 C 0.2176(3) 0.5135(3) 0.81715(15) 0.0222(5) Uani 1 1 d . . .
H1A H 0.2571 0.4320 0.8363 0.027 Uiso 1 1 calc R . .
C00H C 0.6106(3) 0.7126(2) 0.61776(13) 0.0200(5) Uani 1 1 d . . .
C00I C 0.3811(2) 0.7212(2) 0.91824(13) 0.0187(5) Uani 1 1 d . . .
C00J C 0.7887(3) 0.6583(3) 0.91758(16) 0.0288(6) Uani 1 1 d . . .
H00A H 0.8360 0.5803 0.9380 0.035 Uiso 1 1 calc R . .
C00K C 0.2754(3) 0.6247(3) 0.99959(15) 0.0278(6) Uani 1 1 d . . .
H00B H 0.2275 0.6038 1.0400 0.033 Uiso 1 1 calc R . .
C00L C 0.8344(3) 0.5596(2) 0.73966(15) 0.0223(5) Uani 1 1 d . . .
H00C H 0.8976 0.5869 0.7110 0.027 Uiso 1 1 calc R . .
C00M C 0.7262(3) 0.6587(3) 0.58130(15) 0.0258(6) Uani 1 1 d . . .
H00D H 0.8020 0.6328 0.5991 0.031 Uiso 1 1 calc R . .
C00N C 0.8081(3) 0.9537(3) 0.69825(19) 0.0331(7) Uani 1 1 d . . .
H00E H 0.8614 0.9548 0.7254 0.040 Uiso 1 1 calc R . .
C00O C 0.0907(3) 0.8908(3) 0.86708(17) 0.0292(6) Uani 1 1 d . . .
H00F H 0.1431 0.8120 0.8835 0.035 Uiso 1 1 calc R . .
C00P C 0.7626(3) 0.8585(3) 0.71169(15) 0.0248(6) Uani 1 1 d . . .
H00G H 0.7867 0.7945 0.7472 0.030 Uiso 1 1 calc R . .
C00Q C 0.6268(3) 0.3890(3) 0.58933(15) 0.0268(6) Uani 1 1 d . . .
H00H H 0.5454 0.4106 0.5782 0.032 Uiso 1 1 calc R . .
C00R C 0.3154(3) 0.7265(3) 0.97960(14) 0.0245(6) Uani 1 1 d . . .
H00I H 0.2997 0.7868 1.0041 0.029 Uiso 1 1 calc R . .
C00S C 0.1561(3) 0.4353(3) 0.64949(17) 0.0337(7) Uani 1 1 d . . .
H00J H 0.0825 0.4331 0.6384 0.040 Uiso 1 1 calc R . .
C00T C 0.7708(3) 0.8639(3) 0.86996(16) 0.0294(6) Uani 1 1 d . . .
H00K H 0.8055 0.9268 0.8581 0.035 Uiso 1 1 calc R . .
C00U C 0.3708(3) 0.4421(3) 0.68340(14) 0.0225(5) Uani 1 1 d . . .
C00V C 0.7056(2) 0.6145(2) 0.74209(13) 0.0186(5) Uani 1 1 d . . .
C00W C 0.6827(3) 0.8561(3) 0.67388(15) 0.0266(6) Uani 1 1 d . . .
C00X C 0.2306(4) 1.1859(3) 0.9321(2) 0.0450(9) Uani 1 1 d . . .
H00L H 0.1884 1.2598 0.9474 0.054 Uiso 1 1 calc R . .
C00Y C 0.7591(3) 0.3666(3) 0.66584(15) 0.0249(6) Uani 1 1 d . . .
H00M H 0.7685 0.3731 0.7073 0.030 Uiso 1 1 calc R . .
C00Z C 0.5758(3) 0.2060(3) 0.87242(15) 0.0262(6) Uani 1 1 d . . .
H00N H 0.6047 0.1303 0.9003 0.031 Uiso 1 1 calc R . .
C010 C 0.6390(3) 0.3973(2) 0.65038(14) 0.0213(5) Uani 1 1 d . . .
C011 C 0.3194(3) 0.5621(3) 0.94920(15) 0.0256(6) Uani 1 1 d . . .
H01A H 0.3062 0.4898 0.9493 0.031 Uiso 1 1 calc R . .
C012 C 0.5015(3) 0.7486(3) 0.59108(16) 0.0279(6) Uani 1 1 d . . .
H01B H 0.4225 0.7844 0.6156 0.034 Uiso 1 1 calc R . .
C013 C 0.6684(3) 0.6806(3) 0.90557(15) 0.0241(6) Uani 1 1 d . . .
H01C H 0.6334 0.6179 0.9181 0.029 Uiso 1 1 calc R . .
C014 C 0.0939(3) 0.5639(3) 0.80724(16) 0.0268(6) Uani 1 1 d . . .
H01D H 0.0336 0.5241 0.8182 0.032 Uiso 1 1 calc R . .
C015 C 0.8650(3) 0.3264(3) 0.62067(17) 0.0289(6) Uani 1 1 d . . .
H01E H 0.9465 0.3048 0.6316 0.035 Uiso 1 1 calc R . .
C016 C 0.6512(3) 0.8858(3) 0.85744(15) 0.0259(6) Uani 1 1 d . . .
H01F H 0.6045 0.9636 0.8366 0.031 Uiso 1 1 calc R . .
C017 C 0.1893(3) 0.9096(3) 0.66666(16) 0.0310(7) Uani 1 1 d . . .
C018 C 0.0735(3) 0.6852(3) 0.77781(16) 0.0271(6) Uani 1 1 d . . .
H01G H -0.0031 0.7431 0.7652 0.032 Uiso 1 1 calc R . .
C019 C 0.3807(3) 0.9845(3) 0.94375(16) 0.0282(6) Uani 1 1 d . . .
H01H H 0.4402 0.9205 0.9676 0.034 Uiso 1 1 calc R . .
O1 O 0.4253(3) 1.0681(3) 0.70570(19) 0.0577(8) Uani 1 1 d . . .
C01B C 0.5825(3) 0.2253(3) 0.80439(16) 0.0258(6) Uani 1 1 d . . .
H01I H 0.6162 0.1659 0.7777 0.031 Uiso 1 1 calc R . .
C01C C 0.8530(3) 0.4551(2) 0.78825(15) 0.0222(5) Uani 1 1 d . . .
H01J H 0.9317 0.3983 0.7987 0.027 Uiso 1 1 calc R . .
C01D C -0.0672(3) 1.1189(3) 0.8207(2) 0.0431(9) Uani 1 1 d . . .
H01K H -0.1225 1.1965 0.8046 0.052 Uiso 1 1 calc R . .
C01E C 0.3387(3) 0.3385(3) 0.70361(18) 0.0323(7) Uani 1 1 d . . .
H01L H 0.3899 0.2695 0.7292 0.039 Uiso 1 1 calc R . .
C01F C 0.8523(3) 0.3176(3) 0.55975(17) 0.0310(7) Uani 1 1 d . . .
H01M H 0.9248 0.2903 0.5290 0.037 Uiso 1 1 calc R . .
C01G C 0.2955(3) 0.5423(3) 0.64529(15) 0.0268(6) Uani 1 1 d . . .
H01N H 0.3174 0.6132 0.6307 0.032 Uiso 1 1 calc R . .
C01H C 0.7301(3) 0.6430(3) 0.51923(16) 0.0315(7) Uani 1 1 d . . .
H01O H 0.8087 0.6060 0.4947 0.038 Uiso 1 1 calc R . .
C01I C 0.8397(3) 0.7500(3) 0.89982(16) 0.0292(6) Uani 1 1 d . . .
H01P H 0.9218 0.7348 0.9081 0.035 Uiso 1 1 calc R . .
C01J C 0.7333(3) 0.3491(3) 0.54435(16) 0.0319(7) Uani 1 1 d . . .
H01Q H 0.7241 0.3434 0.5027 0.038 Uiso 1 1 calc R . .
C01K C 0.0225(3) 1.0497(3) 0.7771(2) 0.0327(7) Uani 1 1 d . . .
H01R H 0.0290 1.0809 0.7317 0.039 Uiso 1 1 calc R . .
C01L C 0.1023(2) 0.9349(3) 0.80050(16) 0.0233(6) Uani 1 1 d . . .
C01M C 0.5066(4) 0.7330(4) 0.52898(18) 0.0388(8) Uani 1 1 d . . .
H01S H 0.4310 0.7584 0.5111 0.047 Uiso 1 1 calc R . .
C01N C 0.6207(4) 0.6806(3) 0.49266(16) 0.0367(7) Uani 1 1 d . . .
H01T H 0.6239 0.6707 0.4499 0.044 Uiso 1 1 calc R . .
C01O C 0.2053(4) 1.1718(3) 0.8763(2) 0.0453(9) Uani 1 1 d . . .
H01U H 0.1445 1.2356 0.8531 0.054 Uiso 1 1 calc R . .
C01P C 0.3181(3) 1.0917(3) 0.96642(19) 0.0379(8) Uani 1 1 d . . .
H01V H 0.3351 1.1008 1.0055 0.045 Uiso 1 1 calc R . .
C01Q C 0.2313(3) 0.3356(3) 0.68646(19) 0.0369(7) Uani 1 1 d . . .
H01W H 0.2098 0.2644 0.7003 0.044 Uiso 1 1 calc R . .
C01R C 0.1364(3) 0.8623(4) 0.63336(18) 0.0426(9) Uani 1 1 d . . .
H01X H 0.1149 0.7925 0.6543 0.051 Uiso 1 1 calc R . .
C01S C 0.3575(3) 0.9692(3) 0.88642(15) 0.0234(6) Uani 1 1 d . . .
C01T C 0.1878(3) 0.5383(3) 0.62859(16) 0.0319(7) Uani 1 1 d . . .
H01Y H 0.1363 0.6068 0.6028 0.038 Uiso 1 1 calc R . .
C01U C 0.0022(3) 0.9618(4) 0.9098(2) 0.0401(8) Uani 1 1 d . . .
H01Z H -0.0044 0.9318 0.9552 0.048 Uiso 1 1 calc R . .
C01V C 0.2686(3) 1.0636(3) 0.85292(19) 0.0341(7) Uani 1 1 d . . .
H02A H 0.2506 1.0548 0.8140 0.041 Uiso 1 1 calc R . .
C01W C -0.0758(3) 1.0758(4) 0.8861(2) 0.0480(10) Uani 1 1 d . . .
H02B H -0.1355 1.1242 0.9153 0.058 Uiso 1 1 calc R . .
C01X C 0.6607(5) 0.9454(4) 0.6187(2) 0.0472(9) Uani 1 1 d . . .
H02C H 0.6114 0.9431 0.5897 0.057 Uiso 1 1 calc R . .
C01Y C 0.7778(5) 1.0448(4) 0.6472(2) 0.0501(10) Uani 1 1 d . . .
H02D H 0.8034 1.1128 0.6406 0.060 Uiso 1 1 calc R . .
C01Z C 0.2161(4) 1.0130(4) 0.6350(3) 0.0557(11) Uani 1 1 d . . .
H02E H 0.2521 1.0491 0.6561 0.067 Uiso 1 1 calc R . .
C1 C 0.4171(4) 0.9765(3) 0.7251(2) 0.0398(8) Uani 1 1 d . . .
C021 C 0.1892(5) 1.0653(5) 0.5699(3) 0.081(2) Uani 1 1 d . . .
H02F H 0.2071 1.1365 0.5481 0.097 Uiso 1 1 calc R . .
C022 C 0.1392(6) 1.0145(7) 0.5397(3) 0.082(2) Uani 1 1 d . . .
H02G H 0.1218 1.0499 0.4967 0.099 Uiso 1 1 calc R . .
C023 C 0.1137(5) 0.9141(6) 0.5700(2) 0.0708(17) Uani 1 1 d . . .
H02H H 0.0797 0.8778 0.5479 0.085 Uiso 1 1 calc R . .
C024 C 0.7099(5) 1.0374(4) 0.6055(2) 0.0536(11) Uani 1 1 d . . .
H02I H 0.6963 1.0961 0.5669 0.064 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 N1 2.014(2) . ?
Ti01 N2 2.039(2) . ?
Ti01 N4 2.068(2) . ?
Ti01 N3 2.087(2) . ?
Ti01 Ni1 2.6136(8) . ?
Ti01 P4 2.7888(9) . ?
Ni1 C1 1.894(4) . ?
Ni1 P3 2.2109(8) . ?
Ni1 P2 2.2217(8) . ?
Ni1 P1 2.2285(9) . ?
P1 C00I 1.793(3) . ?
P1 C5 1.824(3) . ?
P1 C01S 1.844(3) . ?
P4 C4 1.790(3) . ?
P4 C00U 1.831(3) . ?
P4 C010 1.833(3) . ?
P3 C00V 1.782(3) . ?
P3 C00W 1.831(3) . ?
P3 C00H 1.834(3) . ?
P2 C6 1.783(3) . ?
P2 C01L 1.838(3) . ?
P2 C017 1.841(3) . ?
N4 C2 1.367(4) . ?
N4 C4 1.385(4) . ?
N3 C3 1.375(4) . ?
N3 C00V 1.383(4) . ?
N2 C020 1.373(4) . ?
N2 C6 1.383(4) . ?
C6 C018 1.375(4) . ?
C5 C013 1.391(4) . ?
C5 C016 1.393(4) . ?
N1 C011 1.373(4) . ?
N1 C00I 1.392(4) . ?
C4 C01B 1.383(4) . ?
C3 C01C 1.379(4) . ?
C3 H3A 0.9500 . ?
C2 C00Z 1.381(4) . ?
C2 H2A 0.9500 . ?
C020 C014 1.375(4) . ?
C020 H1A 0.9500 . ?
C00H C012 1.382(4) . ?
C00H C00M 1.400(4) . ?
C00I C00R 1.369(4) . ?
C00J C01I 1.388(5) . ?
C00J C013 1.389(4) . ?
C00J H00A 0.9500 . ?
C00K C011 1.377(5) . ?
C00K C00R 1.419(5) . ?
C00K H00B 0.9500 . ?
C00L C00V 1.381(4) . ?
C00L C01C 1.409(4) . ?
C00L H00C 0.9500 . ?
C00M C01H 1.387(5) . ?
C00M H00D 0.9500 . ?
C00N C01Y 1.351(6) . ?
C00N C00P 1.391(4) . ?
C00N H00E 0.9500 . ?
C00O C01L 1.392(5) . ?
C00O C01U 1.397(5) . ?
C00O H00F 0.9500 . ?
C00P C00W 1.379(5) . ?
C00P H00G 0.9500 . ?
C00Q C010 1.388(5) . ?
C00Q C01J 1.392(5) . ?
C00Q H00H 0.9500 . ?
C00R H00I 0.9500 . ?
C00S C01Q 1.378(6) . ?
C00S C01T 1.379(6) . ?
C00S H00J 0.9500 . ?
C00T C01I 1.387(5) . ?
C00T C016 1.387(5) . ?
C00T H00K 0.9500 . ?
C00U C01E 1.388(5) . ?
C00U C01G 1.394(5) . ?
C00W C01X 1.391(5) . ?
C00X C01O 1.368(7) . ?
C00X C01P 1.388(7) . ?
C00X H00L 0.9500 . ?
C00Y C015 1.391(5) . ?
C00Y C010 1.395(4) . ?
C00Y H00M 0.9500 . ?
C00Z C01B 1.413(5) . ?
C00Z H00N 0.9500 . ?
C011 H01A 0.9500 . ?
C012 C01M 1.384(5) . ?
C012 H01B 0.9500 . ?
C013 H01C 0.9500 . ?
C014 C018 1.405(5) . ?
C014 H01D 0.9500 . ?
C015 C01F 1.388(5) . ?
C015 H01E 0.9500 . ?
C016 H01F 0.9500 . ?
C017 C01R 1.381(6) . ?
C017 C01Z 1.383(6) . ?
C018 H01G 0.9500 . ?
C019 C01P 1.386(5) . ?
C019 C01S 1.393(5) . ?
C019 H01H 0.9500 . ?
O1 C1 1.121(5) . ?
C01B H01I 0.9500 . ?
C01C H01J 0.9500 . ?
C01D C01W 1.368(7) . ?
C01D C01K 1.404(5) . ?
C01D H01K 0.9500 . ?
C01E C01Q 1.393(5) . ?
C01E H01L 0.9500 . ?
C01F C01J 1.382(5) . ?
C01F H01M 0.9500 . ?
C01G C01T 1.398(5) . ?
C01G H01N 0.9500 . ?
C01H C01N 1.382(6) . ?
C01H H01O 0.9500 . ?
C01I H01P 0.9500 . ?
C01J H01Q 0.9500 . ?
C01K C01L 1.396(4) . ?
C01K H01R 0.9500 . ?
C01M C01N 1.382(6) . ?
C01M H01S 0.9500 . ?
C01N H01T 0.9500 . ?
C01O C01V 1.403(5) . ?
C01O H01U 0.9500 . ?
C01P H01V 0.9500 . ?
C01Q H01W 0.9500 . ?
C01R C023 1.391(6) . ?
C01R H01X 0.9500 . ?
C01S C01V 1.389(5) . ?
C01T H01Y 0.9500 . ?
C01U C01W 1.383(7) . ?
C01U H01Z 0.9500 . ?
C01V H02A 0.9500 . ?
C01W H02B 0.9500 . ?
C01X C024 1.383(6) . ?
C01X H02C 0.9500 . ?
C01Y C024 1.363(7) . ?
C01Y H02D 0.9500 . ?
C01Z C021 1.438(9) . ?
C01Z H02E 0.9500 . ?
C021 C022 1.339(12) . ?
C021 H02F 0.9500 . ?
C022 C023 1.339(11) . ?
C022 H02G 0.9500 . ?
C023 H02H 0.9500 . ?
C024 H02I 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 Ti01 N2 91.85(10) . . ?
N1 Ti01 N4 91.90(10) . . ?
N2 Ti01 N4 87.97(9) . . ?
N1 Ti01 N3 108.09(9) . . ?
N2 Ti01 N3 158.87(9) . . ?
N4 Ti01 N3 84.55(9) . . ?
N1 Ti01 Ni1 93.22(7) . . ?
N2 Ti01 Ni1 96.61(7) . . ?
N4 Ti01 Ni1 173.01(7) . . ?
N3 Ti01 Ni1 89.34(6) . . ?
N1 Ti01 P4 152.80(7) . . ?
N2 Ti01 P4 76.43(7) . . ?
N4 Ti01 P4 63.63(7) . . ?
N3 Ti01 P4 82.54(7) . . ?
Ni1 Ti01 P4 112.26(2) . . ?
C1 Ni1 P3 91.26(12) . . ?
C1 Ni1 P2 99.28(12) . . ?
P3 Ni1 P2 130.50(3) . . ?
C1 Ni1 P1 92.79(13) . . ?
P3 Ni1 P1 113.26(3) . . ?
P2 Ni1 P1 114.32(3) . . ?
C1 Ni1 Ti01 174.63(12) . . ?
P3 Ni1 Ti01 84.91(3) . . ?
P2 Ni1 Ti01 86.07(3) . . ?
P1 Ni1 Ti01 85.29(3) . . ?
C00I P1 C5 105.26(13) . . ?
C00I P1 C01S 102.97(13) . . ?
C5 P1 C01S 100.05(13) . . ?
C00I P1 Ni1 110.27(10) . . ?
C5 P1 Ni1 118.84(9) . . ?
C01S P1 Ni1 117.60(10) . . ?
C4 P4 C00U 107.00(13) . . ?
C4 P4 C010 105.76(13) . . ?
C00U P4 C010 104.43(13) . . ?
C4 P4 Ti01 73.74(9) . . ?
C00U P4 Ti01 118.06(9) . . ?
C010 P4 Ti01 135.93(10) . . ?
C00V P3 C00W 105.73(14) . . ?
C00V P3 C00H 107.94(13) . . ?
C00W P3 C00H 99.93(13) . . ?
C00V P3 Ni1 110.72(9) . . ?
C00W P3 Ni1 109.43(10) . . ?
C00H P3 Ni1 121.61(9) . . ?
C6 P2 C01L 101.30(13) . . ?
C6 P2 C017 107.03(15) . . ?
C01L P2 C017 103.16(14) . . ?
C6 P2 Ni1 116.95(9) . . ?
C01L P2 Ni1 114.13(10) . . ?
C017 P2 Ni1 112.79(11) . . ?
C2 N4 C4 106.5(2) . . ?
C2 N4 Ti01 141.2(2) . . ?
C4 N4 Ti01 110.32(17) . . ?
C3 N3 C00V 106.0(2) . . ?
C3 N3 Ti01 129.65(18) . . ?
C00V N3 Ti01 124.05(18) . . ?
C020 N2 C6 106.5(2) . . ?
C020 N2 Ti01 129.36(19) . . ?
C6 N2 Ti01 123.44(18) . . ?
C018 C6 N2 109.7(2) . . ?
C018 C6 P2 132.7(2) . . ?
N2 C6 P2 116.8(2) . . ?
C013 C5 C016 119.4(3) . . ?
C013 C5 P1 121.1(2) . . ?
C016 C5 P1 119.6(2) . . ?
C011 N1 C00I 106.3(2) . . ?
C011 N1 Ti01 129.6(2) . . ?
C00I N1 Ti01 123.12(18) . . ?
C01B C4 N4 110.4(3) . . ?
C01B C4 P4 138.2(2) . . ?
N4 C4 P4 111.39(19) . . ?
N3 C3 C01C 110.1(2) . . ?
N3 C3 H3A 124.9 . . ?
C01C C3 H3A 124.9 . . ?
N4 C2 C00Z 109.8(3) . . ?
N4 C2 H2A 125.1 . . ?
C00Z C2 H2A 125.1 . . ?
N2 C020 C014 109.8(3) . . ?
N2 C020 H1A 125.1 . . ?
C014 C020 H1A 125.1 . . ?
C012 C00H C00M 119.0(3) . . ?
C012 C00H P3 119.8(2) . . ?
C00M C00H P3 121.1(2) . . ?
C00R C00I N1 110.0(2) . . ?
C00R C00I P1 133.1(2) . . ?
N1 C00I P1 116.4(2) . . ?
C01I C00J C013 120.0(3) . . ?
C01I C00J H00A 120.0 . . ?
C013 C00J H00A 120.0 . . ?
C011 C00K C00R 106.8(3) . . ?
C011 C00K H00B 126.6 . . ?
C00R C00K H00B 126.6 . . ?
C00V C00L C01C 106.2(2) . . ?
C00V C00L H00C 126.9 . . ?
C01C C00L H00C 126.9 . . ?
C01H C00M C00H 120.0(3) . . ?
C01H C00M H00D 120.0 . . ?
C00H C00M H00D 120.0 . . ?
C01Y C00N C00P 121.2(4) . . ?
C01Y C00N H00E 119.4 . . ?
C00P C00N H00E 119.4 . . ?
C01L C00O C01U 120.3(3) . . ?
C01L C00O H00F 119.9 . . ?
C01U C00O H00F 119.9 . . ?
C00W C00P C00N 120.5(3) . . ?
C00W C00P H00G 119.7 . . ?
C00N C00P H00G 119.7 . . ?
C010 C00Q C01J 120.2(3) . . ?
C010 C00Q H00H 119.9 . . ?
C01J C00Q H00H 119.9 . . ?
C00I C00R C00K 106.8(3) . . ?
C00I C00R H00I 126.6 . . ?
C00K C00R H00I 126.6 . . ?
C01Q C00S C01T 120.0(3) . . ?
C01Q C00S H00J 120.0 . . ?
C01T C00S H00J 120.0 . . ?
C01I C00T C016 119.9(3) . . ?
C01I C00T H00K 120.0 . . ?
C016 C00T H00K 120.0 . . ?
C01E C00U C01G 119.4(3) . . ?
C01E C00U P4 121.7(2) . . ?
C01G C00U P4 118.8(2) . . ?
C00L C00V N3 110.4(2) . . ?
C00L C00V P3 135.9(2) . . ?
N3 C00V P3 113.65(19) . . ?
C00P C00W C01X 117.3(3) . . ?
C00P C00W P3 121.2(2) . . ?
C01X C00W P3 121.4(3) . . ?
C01O C00X C01P 119.6(3) . . ?
C01O C00X H00L 120.2 . . ?
C01P C00X H00L 120.2 . . ?
C015 C00Y C010 120.1(3) . . ?
C015 C00Y H00M 120.0 . . ?
C010 C00Y H00M 120.0 . . ?
C2 C00Z C01B 107.6(3) . . ?
C2 C00Z H00N 126.2 . . ?
C01B C00Z H00N 126.2 . . ?
C00Q C010 C00Y 119.3(3) . . ?
C00Q C010 P4 122.4(2) . . ?
C00Y C010 P4 118.2(2) . . ?
N1 C011 C00K 110.2(3) . . ?
N1 C011 H01A 124.9 . . ?
C00K C011 H01A 124.9 . . ?
C00H C012 C01M 120.5(3) . . ?
C00H C012 H01B 119.7 . . ?
C01M C012 H01B 119.7 . . ?
C00J C013 C5 120.3(3) . . ?
C00J C013 H01C 119.9 . . ?
C5 C013 H01C 119.9 . . ?
C020 C014 C018 107.1(3) . . ?
C020 C014 H01D 126.5 . . ?
C018 C014 H01D 126.5 . . ?
C01F C015 C00Y 120.5(3) . . ?
C01F C015 H01E 119.8 . . ?
C00Y C015 H01E 119.8 . . ?
C00T C016 C5 120.4(3) . . ?
C00T C016 H01F 119.8 . . ?
C5 C016 H01F 119.8 . . ?
C01R C017 C01Z 117.2(4) . . ?
C01R C017 P2 121.9(3) . . ?
C01Z C017 P2 120.8(4) . . ?
C6 C018 C014 106.9(3) . . ?
C6 C018 H01G 126.6 . . ?
C014 C018 H01G 126.6 . . ?
C01P C019 C01S 120.9(3) . . ?
C01P C019 H01H 119.6 . . ?
C01S C019 H01H 119.6 . . ?
C4 C01B C00Z 105.7(3) . . ?
C4 C01B H01I 127.2 . . ?
C00Z C01B H01I 127.2 . . ?
C3 C01C C00L 107.3(2) . . ?
C3 C01C H01J 126.4 . . ?
C00L C01C H01J 126.4 . . ?
C01W C01D C01K 120.6(3) . . ?
C01W C01D H01K 119.7 . . ?
C01K C01D H01K 119.7 . . ?
C00U C01E C01Q 120.1(3) . . ?
C00U C01E H01L 119.9 . . ?
C01Q C01E H01L 119.9 . . ?
C01J C01F C015 119.4(3) . . ?
C01J C01F H01M 120.3 . . ?
C015 C01F H01M 120.3 . . ?
C00U C01G C01T 120.0(3) . . ?
C00U C01G H01N 120.0 . . ?
C01T C01G H01N 120.0 . . ?
C01N C01H C00M 120.6(3) . . ?
C01N C01H H01O 119.7 . . ?
C00M C01H H01O 119.7 . . ?
C00T C01I C00J 120.0(3) . . ?
C00T C01I H01P 120.0 . . ?
C00J C01I H01P 120.0 . . ?
C01F C01J C00Q 120.6(3) . . ?
C01F C01J H01Q 119.7 . . ?
C00Q C01J H01Q 119.7 . . ?
C01L C01K C01D 119.7(4) . . ?
C01L C01K H01R 120.1 . . ?
C01D C01K H01R 120.1 . . ?
C00O C01L C01K 119.1(3) . . ?
C00O C01L P2 116.7(2) . . ?
C01K C01L P2 124.1(3) . . ?
C01N C01M C012 120.6(3) . . ?
C01N C01M H01S 119.7 . . ?
C012 C01M H01S 119.7 . . ?
C01H C01N C01M 119.3(3) . . ?
C01H C01N H01T 120.4 . . ?
C01M C01N H01T 120.4 . . ?
C00X C01O C01V 120.5(4) . . ?
C00X C01O H01U 119.8 . . ?
C01V C01O H01U 119.8 . . ?
C019 C01P C00X 120.2(4) . . ?
C019 C01P H01V 119.9 . . ?
C00X C01P H01V 119.9 . . ?
C00S C01Q C01E 120.4(3) . . ?
C00S C01Q H01W 119.8 . . ?
C01E C01Q H01W 119.8 . . ?
C017 C01R C023 121.7(5) . . ?
C017 C01R H01X 119.1 . . ?
C023 C01R H01X 119.2 . . ?
C01V C01S C019 118.4(3) . . ?
C01V C01S P1 121.9(2) . . ?
C019 C01S P1 119.7(2) . . ?
C00S C01T C01G 120.1(3) . . ?
C00S C01T H01Y 119.9 . . ?
C01G C01T H01Y 119.9 . . ?
C01W C01U C00O 120.1(4) . . ?
C01W C01U H01Z 119.9 . . ?
C00O C01U H01Z 119.9 . . ?
C01S C01V C01O 120.4(4) . . ?
C01S C01V H02A 119.8 . . ?
C01O C01V H02A 119.8 . . ?
C01D C01W C01U 120.1(3) . . ?
C01D C01W H02B 120.0 . . ?
C01U C01W H02B 120.0 . . ?
C024 C01X C00W 120.8(4) . . ?
C024 C01X H02C 119.6 . . ?
C00W C01X H02C 119.6 . . ?
C00N C01Y C024 118.8(3) . . ?
C00N C01Y H02D 120.6 . . ?
C024 C01Y H02D 120.6 . . ?
C017 C01Z C021 119.5(6) . . ?
C017 C01Z H02E 120.3 . . ?
C021 C01Z H02E 120.3 . . ?
O1 C1 Ni1 174.1(4) . . ?
C022 C021 C01Z 120.6(5) . . ?
C022 C021 H02F 119.7 . . ?
C01Z C021 H02F 119.7 . . ?
C021 C022 C023 120.1(5) . . ?
C021 C022 H02G 119.9 . . ?
C023 C022 H02G 119.9 . . ?
C022 C023 C01R 120.8(6) . . ?
C022 C023 H02H 119.6 . . ?
C01R C023 H02H 119.6 . . ?
C01Y C024 C01X 120.8(4) . . ?
C01Y C024 H02I 119.6 . . ?
C01X C024 H02I 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ti01 Ni1 C1 94.6(14) . . . . ?
N2 Ti01 Ni1 C1 -173.1(14) . . . . ?
N4 Ti01 Ni1 C1 -42.4(15) . . . . ?
N3 Ti01 Ni1 C1 -13.5(14) . . . . ?
P4 Ti01 Ni1 C1 -95.1(14) . . . . ?
N1 Ti01 Ni1 P3 139.26(7) . . . . ?
N2 Ti01 Ni1 P3 -128.50(7) . . . . ?
N4 Ti01 Ni1 P3 2.2(6) . . . . ?
N3 Ti01 Ni1 P3 31.17(7) . . . . ?
P4 Ti01 Ni1 P3 -50.49(3) . . . . ?
N1 Ti01 Ni1 P2 -89.47(7) . . . . ?
N2 Ti01 Ni1 P2 2.77(7) . . . . ?
N4 Ti01 Ni1 P2 133.5(6) . . . . ?
N3 Ti01 Ni1 P2 162.44(7) . . . . ?
P4 Ti01 Ni1 P2 80.78(3) . . . . ?
N1 Ti01 Ni1 P1 25.36(7) . . . . ?
N2 Ti01 Ni1 P1 117.60(7) . . . . ?
N4 Ti01 Ni1 P1 -111.7(6) . . . . ?
N3 Ti01 Ni1 P1 -82.72(7) . . . . ?
P4 Ti01 Ni1 P1 -164.39(3) . . . . ?
C1 Ni1 P1 C00I 153.90(15) . . . . ?
P3 Ni1 P1 C00I -113.52(10) . . . . ?
P2 Ni1 P1 C00I 52.40(10) . . . . ?
Ti01 Ni1 P1 C00I -31.12(9) . . . . ?
C1 Ni1 P1 C5 -84.52(16) . . . . ?
P3 Ni1 P1 C5 8.06(11) . . . . ?
P2 Ni1 P1 C5 173.98(10) . . . . ?
Ti01 Ni1 P1 C5 90.45(10) . . . . ?
C1 Ni1 P1 C01S 36.31(16) . . . . ?
P3 Ni1 P1 C01S 128.89(11) . . . . ?
P2 Ni1 P1 C01S -65.19(11) . . . . ?
Ti01 Ni1 P1 C01S -148.71(11) . . . . ?
N1 Ti01 P4 C4 -33.11(18) . . . . ?
N2 Ti01 P4 C4 -99.73(11) . . . . ?
N4 Ti01 P4 C4 -5.20(11) . . . . ?
N3 Ti01 P4 C4 82.39(11) . . . . ?
Ni1 Ti01 P4 C4 168.60(9) . . . . ?
N1 Ti01 P4 C00U 67.82(19) . . . . ?
N2 Ti01 P4 C00U 1.21(13) . . . . ?
N4 Ti01 P4 C00U 95.74(13) . . . . ?
N3 Ti01 P4 C00U -176.67(13) . . . . ?
Ni1 Ti01 P4 C00U -90.46(11) . . . . ?
N1 Ti01 P4 C010 -129.2(2) . . . . ?
N2 Ti01 P4 C010 164.20(15) . . . . ?
N4 Ti01 P4 C010 -101.26(15) . . . . ?
N3 Ti01 P4 C010 -13.67(14) . . . . ?
Ni1 Ti01 P4 C010 72.53(13) . . . . ?
C1 Ni1 P3 C00V 138.46(16) . . . . ?
P2 Ni1 P3 C00V -118.18(10) . . . . ?
P1 Ni1 P3 C00V 44.88(10) . . . . ?
Ti01 Ni1 P3 C00V -37.77(10) . . . . ?
C1 Ni1 P3 C00W 22.31(17) . . . . ?
P2 Ni1 P3 C00W 125.67(12) . . . . ?
P1 Ni1 P3 C00W -71.28(11) . . . . ?
Ti01 Ni1 P3 C00W -153.92(11) . . . . ?
C1 Ni1 P3 C00H -93.27(16) . . . . ?
P2 Ni1 P3 C00H 10.10(11) . . . . ?
P1 Ni1 P3 C00H 173.15(10) . . . . ?
Ti01 Ni1 P3 C00H 90.50(10) . . . . ?
C1 Ni1 P2 C6 176.21(16) . . . . ?
P3 Ni1 P2 C6 76.48(12) . . . . ?
P1 Ni1 P2 C6 -86.43(11) . . . . ?
Ti01 Ni1 P2 C6 -3.40(11) . . . . ?
C1 Ni1 P2 C01L -65.84(17) . . . . ?
P3 Ni1 P2 C01L -165.57(11) . . . . ?
P1 Ni1 P2 C01L 31.52(12) . . . . ?
Ti01 Ni1 P2 C01L 114.55(11) . . . . ?
C1 Ni1 P2 C017 51.46(17) . . . . ?
P3 Ni1 P2 C017 -48.27(13) . . . . ?
P1 Ni1 P2 C017 148.82(12) . . . . ?
Ti01 Ni1 P2 C017 -128.15(12) . . . . ?
N1 Ti01 N4 C2 -24.6(3) . . . . ?
N2 Ti01 N4 C2 -116.3(3) . . . . ?
N3 Ti01 N4 C2 83.4(3) . . . . ?
Ni1 Ti01 N4 C2 112.5(6) . . . . ?
P4 Ti01 N4 C2 167.8(3) . . . . ?
N1 Ti01 N4 C4 174.52(18) . . . . ?
N2 Ti01 N4 C4 82.73(18) . . . . ?
N3 Ti01 N4 C4 -77.48(18) . . . . ?
Ni1 Ti01 N4 C4 -48.4(7) . . . . ?
P4 Ti01 N4 C4 6.88(15) . . . . ?
N1 Ti01 N3 C3 66.4(3) . . . . ?
N2 Ti01 N3 C3 -93.6(3) . . . . ?
N4 Ti01 N3 C3 -23.8(2) . . . . ?
Ni1 Ti01 N3 C3 159.6(2) . . . . ?
P4 Ti01 N3 C3 -87.9(2) . . . . ?
N1 Ti01 N3 C00V -120.8(2) . . . . ?
N2 Ti01 N3 C00V 79.2(3) . . . . ?
N4 Ti01 N3 C00V 149.0(2) . . . . ?
Ni1 Ti01 N3 C00V -27.6(2) . . . . ?
P4 Ti01 N3 C00V 85.0(2) . . . . ?
N1 Ti01 N2 C020 -78.1(2) . . . . ?
N4 Ti01 N2 C020 13.8(2) . . . . ?
N3 Ti01 N2 C020 83.0(4) . . . . ?
Ni1 Ti01 N2 C020 -171.5(2) . . . . ?
P4 Ti01 N2 C020 77.1(2) . . . . ?
N1 Ti01 N2 C6 91.1(2) . . . . ?
N4 Ti01 N2 C6 -177.0(2) . . . . ?
N3 Ti01 N2 C6 -107.8(3) . . . . ?
Ni1 Ti01 N2 C6 -2.3(2) . . . . ?
P4 Ti01 N2 C6 -113.7(2) . . . . ?
C020 N2 C6 C018 0.5(3) . . . . ?
Ti01 N2 C6 C018 -170.8(2) . . . . ?
C020 N2 C6 P2 171.4(2) . . . . ?
Ti01 N2 C6 P2 0.1(3) . . . . ?
C01L P2 C6 C018 46.5(3) . . . . ?
C017 P2 C6 C018 -61.2(3) . . . . ?
Ni1 P2 C6 C018 171.2(3) . . . . ?
C01L P2 C6 N2 -121.8(2) . . . . ?
C017 P2 C6 N2 130.5(2) . . . . ?
Ni1 P2 C6 N2 2.9(2) . . . . ?
C00I P1 C5 C013 27.5(3) . . . . ?
C01S P1 C5 C013 134.0(2) . . . . ?
Ni1 P1 C5 C013 -96.6(2) . . . . ?
C00I P1 C5 C016 -153.0(2) . . . . ?
C01S P1 C5 C016 -46.4(3) . . . . ?
Ni1 P1 C5 C016 83.0(2) . . . . ?
N2 Ti01 N1 C011 51.3(3) . . . . ?
N4 Ti01 N1 C011 -36.7(3) . . . . ?
N3 Ti01 N1 C011 -121.6(3) . . . . ?
Ni1 Ti01 N1 C011 148.0(2) . . . . ?
P4 Ti01 N1 C011 -11.9(4) . . . . ?
N2 Ti01 N1 C00I -115.8(2) . . . . ?
N4 Ti01 N1 C00I 156.2(2) . . . . ?
N3 Ti01 N1 C00I 71.3(2) . . . . ?
Ni1 Ti01 N1 C00I -19.0(2) . . . . ?
P4 Ti01 N1 C00I -178.98(14) . . . . ?
C2 N4 C4 C01B 0.1(3) . . . . ?
Ti01 N4 C4 C01B 167.81(19) . . . . ?
C2 N4 C4 P4 -178.03(18) . . . . ?
Ti01 N4 C4 P4 -10.3(2) . . . . ?
C00U P4 C4 C01B 75.0(3) . . . . ?
C010 P4 C4 C01B -35.9(4) . . . . ?
Ti01 P4 C4 C01B -169.9(3) . . . . ?
C00U P4 C4 N4 -107.6(2) . . . . ?
C010 P4 C4 N4 141.53(19) . . . . ?
Ti01 P4 C4 N4 7.48(16) . . . . ?
C00V N3 C3 C01C 0.9(3) . . . . ?
Ti01 N3 C3 C01C 174.74(19) . . . . ?
C4 N4 C2 C00Z 0.0(3) . . . . ?
Ti01 N4 C2 C00Z -161.4(2) . . . . ?
C6 N2 C020 C014 -0.4(3) . . . . ?
Ti01 N2 C020 C014 170.2(2) . . . . ?
C00V P3 C00H C012 138.4(2) . . . . ?
C00W P3 C00H C012 -111.4(3) . . . . ?
Ni1 P3 C00H C012 8.9(3) . . . . ?
C00V P3 C00H C00M -45.6(3) . . . . ?
C00W P3 C00H C00M 64.7(3) . . . . ?
Ni1 P3 C00H C00M -175.05(19) . . . . ?
C011 N1 C00I C00R 0.5(3) . . . . ?
Ti01 N1 C00I C00R 170.20(19) . . . . ?
C011 N1 C00I P1 -172.2(2) . . . . ?
Ti01 N1 C00I P1 -2.5(3) . . . . ?
C5 P1 C00I C00R 88.3(3) . . . . ?
C01S P1 C00I C00R -16.1(3) . . . . ?
Ni1 P1 C00I C00R -142.4(3) . . . . ?
C5 P1 C00I N1 -101.1(2) . . . . ?
C01S P1 C00I N1 154.6(2) . . . . ?
Ni1 P1 C00I N1 28.3(2) . . . . ?
C012 C00H C00M C01H 0.5(4) . . . . ?
P3 C00H C00M C01H -175.6(2) . . . . ?
C01Y C00N C00P C00W -1.5(5) . . . . ?
N1 C00I C00R C00K -0.5(3) . . . . ?
P1 C00I C00R C00K 170.6(2) . . . . ?
C011 C00K C00R C00I 0.2(4) . . . . ?
C4 P4 C00U C01E -22.4(3) . . . . ?
C010 P4 C00U C01E 89.5(3) . . . . ?
Ti01 P4 C00U C01E -102.7(3) . . . . ?
C4 P4 C00U C01G 152.9(2) . . . . ?
C010 P4 C00U C01G -95.3(2) . . . . ?
Ti01 P4 C00U C01G 72.6(2) . . . . ?
C01C C00L C00V N3 0.3(3) . . . . ?
C01C C00L C00V P3 -177.7(2) . . . . ?
C3 N3 C00V C00L -0.7(3) . . . . ?
Ti01 N3 C00V C00L -174.99(19) . . . . ?
C3 N3 C00V P3 177.73(19) . . . . ?
Ti01 N3 C00V P3 3.5(3) . . . . ?
C00W P3 C00V C00L -33.9(3) . . . . ?
C00H P3 C00V C00L 72.3(3) . . . . ?
Ni1 P3 C00V C00L -152.3(3) . . . . ?
C00W P3 C00V N3 148.2(2) . . . . ?
C00H P3 C00V N3 -105.6(2) . . . . ?
Ni1 P3 C00V N3 29.7(2) . . . . ?
C00N C00P C00W C01X 6.4(5) . . . . ?
C00N C00P C00W P3 -170.6(2) . . . . ?
C00V P3 C00W C00P -30.2(3) . . . . ?
C00H P3 C00W C00P -142.1(3) . . . . ?
Ni1 P3 C00W C00P 89.1(3) . . . . ?
C00V P3 C00W C01X 152.9(3) . . . . ?
C00H P3 C00W C01X 40.9(3) . . . . ?
Ni1 P3 C00W C01X -87.8(3) . . . . ?
N4 C2 C00Z C01B -0.1(3) . . . . ?
C01J C00Q C010 C00Y 0.7(4) . . . . ?
C01J C00Q C010 P4 177.4(2) . . . . ?
C015 C00Y C010 C00Q -0.9(4) . . . . ?
C015 C00Y C010 P4 -177.8(2) . . . . ?
C4 P4 C010 C00Q 132.0(2) . . . . ?
C00U P4 C010 C00Q 19.3(3) . . . . ?
Ti01 P4 C010 C00Q -145.3(2) . . . . ?
C4 P4 C010 C00Y -51.3(2) . . . . ?
C00U P4 C010 C00Y -164.0(2) . . . . ?
Ti01 P4 C010 C00Y 31.5(3) . . . . ?
C00I N1 C011 C00K -0.4(3) . . . . ?
Ti01 N1 C011 C00K -169.1(2) . . . . ?
C00R C00K C011 N1 0.1(4) . . . . ?
C00M C00H C012 C01M -0.8(5) . . . . ?
P3 C00H C012 C01M 175.4(3) . . . . ?
C01I C00J C013 C5 0.6(5) . . . . ?
C016 C5 C013 C00J -0.5(4) . . . . ?
P1 C5 C013 C00J 179.1(2) . . . . ?
N2 C020 C014 C018 0.2(4) . . . . ?
C010 C00Y C015 C01F 0.6(4) . . . . ?
C01I C00T C016 C5 0.6(5) . . . . ?
C013 C5 C016 C00T -0.1(4) . . . . ?
P1 C5 C016 C00T -179.7(2) . . . . ?
C6 P2 C017 C01R 1.2(3) . . . . ?
C01L P2 C017 C01R -105.2(3) . . . . ?
Ni1 P2 C017 C01R 131.2(2) . . . . ?
C6 P2 C017 C01Z -177.1(3) . . . . ?
C01L P2 C017 C01Z 76.5(3) . . . . ?
Ni1 P2 C017 C01Z -47.1(3) . . . . ?
N2 C6 C018 C014 -0.4(4) . . . . ?
P2 C6 C018 C014 -169.3(3) . . . . ?
C020 C014 C018 C6 0.1(4) . . . . ?
N4 C4 C01B C00Z -0.2(3) . . . . ?
P4 C4 C01B C00Z 177.2(3) . . . . ?
C2 C00Z C01B C4 0.2(3) . . . . ?
N3 C3 C01C C00L -0.8(3) . . . . ?
C00V C00L C01C C3 0.3(3) . . . . ?
C01G C00U C01E C01Q -0.7(5) . . . . ?
P4 C00U C01E C01Q 174.5(3) . . . . ?
C00Y C015 C01F C01J -0.1(5) . . . . ?
C01E C00U C01G C01T 0.9(5) . . . . ?
P4 C00U C01G C01T -174.4(2) . . . . ?
C00H C00M C01H C01N 0.3(5) . . . . ?
C016 C00T C01I C00J -0.5(5) . . . . ?
C013 C00J C01I C00T -0.1(5) . . . . ?
C015 C01F C01J C00Q -0.1(5) . . . . ?
C010 C00Q C01J C01F -0.2(5) . . . . ?
C01W C01D C01K C01L 1.1(5) . . . . ?
C01U C00O C01L C01K -1.5(4) . . . . ?
C01U C00O C01L P2 176.9(2) . . . . ?
C01D C01K C01L C00O 0.4(5) . . . . ?
C01D C01K C01L P2 -177.9(3) . . . . ?
C6 P2 C01L C00O 57.1(2) . . . . ?
C017 P2 C01L C00O 167.8(2) . . . . ?
Ni1 P2 C01L C00O -69.4(2) . . . . ?
C6 P2 C01L C01K -124.6(3) . . . . ?
C017 P2 C01L C01K -13.9(3) . . . . ?
Ni1 P2 C01L C01K 108.8(2) . . . . ?
C00H C012 C01M C01N 0.2(6) . . . . ?
C00M C01H C01N C01M -0.8(5) . . . . ?
C012 C01M C01N C01H 0.6(6) . . . . ?
C01P C00X C01O C01V -1.0(6) . . . . ?
C01S C019 C01P C00X 0.2(5) . . . . ?
C01O C00X C01P C019 0.8(6) . . . . ?
C01T C00S C01Q C01E 0.8(5) . . . . ?
C00U C01E C01Q C00S -0.1(5) . . . . ?
C01Z C017 C01R C023 1.6(6) . . . . ?
P2 C017 C01R C023 -176.8(3) . . . . ?
C01P C019 C01S C01V -1.0(5) . . . . ?
C01P C019 C01S P1 -179.8(3) . . . . ?
C00I P1 C01S C01V -111.7(3) . . . . ?
C5 P1 C01S C01V 139.9(3) . . . . ?
Ni1 P1 C01S C01V 9.7(3) . . . . ?
C00I P1 C01S C019 67.1(3) . . . . ?
C5 P1 C01S C019 -41.3(3) . . . . ?
Ni1 P1 C01S C019 -171.5(2) . . . . ?
C01Q C00S C01T C01G -0.5(5) . . . . ?
C00U C01G C01T C00S -0.3(5) . . . . ?
C01L C00O C01U C01W 1.0(5) . . . . ?
C019 C01S C01V C01O 0.7(5) . . . . ?
P1 C01S C01V C01O 179.5(3) . . . . ?
C00X C01O C01V C01S 0.2(6) . . . . ?
C01K C01D C01W C01U -1.6(6) . . . . ?
C00O C01U C01W C01D 0.5(5) . . . . ?
C00P C00W C01X C024 -4.7(6) . . . . ?
P3 C00W C01X C024 172.3(4) . . . . ?
C00P C00N C01Y C024 -5.4(7) . . . . ?
C01R C017 C01Z C021 -0.5(6) . . . . ?
P2 C017 C01Z C021 178.0(4) . . . . ?
P3 Ni1 C1 O1 -46(4) . . . . ?
P2 Ni1 C1 O1 -178(100) . . . . ?
P1 Ni1 C1 O1 67(4) . . . . ?
Ti01 Ni1 C1 O1 -2(5) . . . . ?
C017 C01Z C021 C022 -0.3(8) . . . . ?
C01Z C021 C022 C023 0.0(9) . . . . ?
C021 C022 C023 C01R 1.2(9) . . . . ?
C017 C01R C023 C022 -2.1(7) . . . . ?
C00N C01Y C024 C01X 7.1(8) . . . . ?
C00W C01X C024 C01Y -2.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        72.47
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15119y
_database_code_depnum_ccdc_archive 'CCDC 1450738'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H78 N6 Ni O P6 Ti, 2(C6H6)'
_chemical_formula_sum            'C120 H102 N6 Ni2 O P6 Ti2'
_chemical_formula_weight         2043.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   20.6085(9)
_cell_length_b                   22.0874(9)
_cell_length_c                   22.0874(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10053.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10193
_cell_measurement_theta_min      2.925
_cell_measurement_theta_max      72.2295

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4248
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128737
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         73.86
_reflns_number_total             10043
_reflns_number_gt                8803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0788P)²+15.7076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10043
_refine_ls_number_parameters     638
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.050
_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
P2 P 0.05667(3) 0.68920(3) 0.90840(3) 0.02327(15) Uani 1 1 d . . .
Ti1 Ti 0.04940(2) 0.547239(19) 0.950118(19) 0.01906(12) Uani 1 1 d . . .
Ni1 Ni 0.11540(2) 0.609514(19) 0.886979(19) 0.02183(12) Uani 1 1 d . A .
N2 N -0.02960(11) 0.59976(10) 0.92889(10) 0.0243(4) Uani 1 1 d . . .
P3 P 0.20384(3) 0.58691(3) 0.93699(3) 0.02515(15) Uani 1 1 d . . .
N3 N 0.10997(11) 0.56822(10) 1.02030(10) 0.0256(5) Uani 1 1 d . . .
P1 P 0.08371(3) 0.55489(3) 0.80955(3) 0.02395(15) Uani 1 1 d . . .
C99 C 0.09780(15) 0.56978(13) 1.08133(12) 0.0311(6) Uani 1 1 d . . .
H10A H 0.0573 0.5606 1.0998 0.037 Uiso 1 1 calc R . .
O1 O 0.0000 0.5000 1.0000 0.0243(5) Uani 1 2 d S . .
C2 C -0.08424(15) 0.68877(13) 0.92386(14) 0.0329(6) Uani 1 1 d . . .
H2A H -0.0937 0.7307 0.9205 0.039 Uiso 1 1 calc R . .
C3 C -0.12915(14) 0.64145(14) 0.93326(14) 0.0348(6) Uani 1 1 d . . .
H3A H -0.1749 0.6456 0.9370 0.042 Uiso 1 1 calc R . .
C4 C -0.09467(14) 0.58837(13) 0.93608(12) 0.0292(6) Uani 1 1 d . . .
H4A H -0.1131 0.5494 0.9421 0.035 Uiso 1 1 calc R . .
C5 C -0.02379(13) 0.66194(12) 0.92054(12) 0.0248(5) Uani 1 1 d . . .
C6 C 0.06995(14) 0.74483(12) 0.96883(13) 0.0285(5) Uani 1 1 d . . .
C7 C 0.0910(2) 0.72626(15) 1.02408(15) 0.0533(10) Uani 1 1 d . . .
H7A H 0.1001 0.6846 1.0308 0.064 Uiso 1 1 calc R . .
C8 C 0.0994(3) 0.76795(18) 1.07115(16) 0.0609(11) Uani 1 1 d . . .
H8A H 0.1146 0.7545 1.1095 0.073 Uiso 1 1 calc R . .
C9 C 0.08598(19) 0.82801(16) 1.06218(16) 0.0469(8) Uani 1 1 d . . .
H9A H 0.0914 0.8563 1.0942 0.056 Uiso 1 1 calc R . .
C10 C 0.06454(18) 0.84702(15) 1.00628(17) 0.0444(8) Uani 1 1 d . . .
H10B H 0.0553 0.8886 0.9997 0.053 Uiso 1 1 calc R . .
C11 C 0.05638(16) 0.80570(13) 0.95954(15) 0.0367(7) Uani 1 1 d . . .
H11A H 0.0415 0.8191 0.9211 0.044 Uiso 1 1 calc R . .
C12 C 0.27016(15) 0.64221(14) 0.94072(13) 0.0340(6) Uani 1 1 d . . .
C13 C 0.25346(19) 0.70343(16) 0.94727(18) 0.0513(9) Uani 1 1 d . . .
H13A H 0.2091 0.7150 0.9480 0.062 Uiso 1 1 calc R . .
C14 C 0.3019(2) 0.74740(19) 0.9528(2) 0.0651(12) Uani 1 1 d . . .
H14A H 0.2905 0.7888 0.9577 0.078 Uiso 1 1 calc R . .
C15 C 0.3662(2) 0.7305(2) 0.95096(17) 0.0564(10) Uani 1 1 d . . .
H15A H 0.3993 0.7604 0.9532 0.068 Uiso 1 1 calc R . .
C16 C 0.38234(18) 0.6709(2) 0.94589(17) 0.0523(9) Uani 1 1 d . . .
H16A H 0.4267 0.6593 0.9463 0.063 Uiso 1 1 calc R . .
C17 C 0.33438(16) 0.62667(17) 0.94013(15) 0.0436(8) Uani 1 1 d . . .
H17A H 0.3464 0.5854 0.9358 0.052 Uiso 1 1 calc R . .
C18 C 0.17487(14) 0.58356(13) 1.01307(12) 0.0294(6) Uani 1 1 d . . .
C19 C 0.15342(17) 0.58674(16) 1.11178(13) 0.0419(7) Uani 1 1 d . . .
H19A H 0.1578 0.5917 1.1543 0.050 Uiso 1 1 calc R . .
C20 C 0.20250(16) 0.59537(18) 1.06832(14) 0.0434(8) Uani 1 1 d . . .
H20A H 0.2461 0.6071 1.0758 0.052 Uiso 1 1 calc R . .
C21 C 0.24581(13) 0.51500(13) 0.92399(14) 0.0324(6) Uani 1 1 d . . .
C22 C 0.26639(16) 0.50135(16) 0.86582(17) 0.0452(8) Uani 1 1 d . . .
H22A H 0.2572 0.5284 0.8335 0.054 Uiso 1 1 calc R . .
C23 C 0.3003(2) 0.44861(19) 0.8548(2) 0.0608(11) Uani 1 1 d . . .
H23A H 0.3159 0.4402 0.8153 0.073 Uiso 1 1 calc R . .
C24 C 0.3115(2) 0.40821(19) 0.9009(3) 0.0687(13) Uani 1 1 d . . .
H24A H 0.3342 0.3716 0.8928 0.082 Uiso 1 1 calc R . .
C25 C 0.2903(2) 0.4202(2) 0.9582(3) 0.0719(14) Uani 1 1 d . . .
H25A H 0.2978 0.3919 0.9899 0.086 Uiso 1 1 calc R . .
C26 C 0.25738(19) 0.47422(17) 0.9701(2) 0.0543(9) Uani 1 1 d . . .
H26A H 0.2429 0.4829 1.0100 0.065 Uiso 1 1 calc R . .
C27 C 0.07708(13) 0.47890(13) 0.83635(12) 0.0272(5) Uani 1 1 d . A .
C28 C 0.07376(19) 0.42155(14) 0.81194(14) 0.0413(7) Uani 1 1 d . . .
H28A H 0.0741 0.4116 0.7701 0.050 Uiso 1 1 calc R A .
C29 C 0.06968(17) 0.38033(14) 0.86042(14) 0.0389(7) Uani 1 1 d . A .
H29A H 0.0682 0.3374 0.8576 0.047 Uiso 1 1 calc R . .
C30 C 0.06833(15) 0.41364(12) 0.91201(13) 0.0315(6) Uani 1 1 d . . .
H30A H 0.0650 0.3973 0.9517 0.038 Uiso 1 1 calc R A .
N1 N 0.07247(11) 0.47431(10) 0.89878(10) 0.0256(5) Uani 1 1 d . A .
C32 C 0.00768(14) 0.57030(14) 0.76968(12) 0.0303(6) Uani 1 1 d . A .
C33 C -0.04883(16) 0.54025(18) 0.78583(15) 0.0445(8) Uani 1 1 d . . .
H33A H -0.0475 0.5094 0.8158 0.053 Uiso 1 1 calc R A .
C34 C -0.10728(18) 0.5550(2) 0.75839(19) 0.0577(10) Uani 1 1 d . A .
H34A H -0.1458 0.5342 0.7697 0.069 Uiso 1 1 calc R . .
C35 C -0.10966(19) 0.5996(2) 0.7148(2) 0.0586(11) Uani 1 1 d . . .
H35A H -0.1497 0.6094 0.6960 0.070 Uiso 1 1 calc R A .
C36 C -0.0541(2) 0.62970(19) 0.69866(18) 0.0557(10) Uani 1 1 d . A .
H36A H -0.0556 0.6603 0.6685 0.067 Uiso 1 1 calc R . .
C37 C 0.00453(17) 0.61557(15) 0.72641(15) 0.0417(7) Uani 1 1 d . . .
H37A H 0.0427 0.6371 0.7156 0.050 Uiso 1 1 calc R A .
C43 C 0.05594(14) 0.73475(12) 0.83942(12) 0.0294(6) Uani 1 1 d . . .
C44 C 0.11456(18) 0.75794(16) 0.81876(16) 0.0444(8) Uani 1 1 d . . .
H44A H 0.1530 0.7515 0.8416 0.053 Uiso 1 1 calc R . .
C45 C 0.1173(2) 0.79057(17) 0.76489(17) 0.0510(9) Uani 1 1 d . . .
H45A H 0.1577 0.8061 0.7510 0.061 Uiso 1 1 calc R . .
C46 C 0.0622(2) 0.80036(16) 0.73202(15) 0.0496(9) Uani 1 1 d . . .
H46A H 0.0639 0.8234 0.6957 0.060 Uiso 1 1 calc R . .
C47 C 0.0042(2) 0.77684(16) 0.75162(16) 0.0465(8) Uani 1 1 d . . .
H47A H -0.0340 0.7835 0.7286 0.056 Uiso 1 1 calc R . .
C48 C 0.00103(17) 0.74332(14) 0.80487(14) 0.0382(7) Uani 1 1 d . . .
H48A H -0.0391 0.7263 0.8174 0.046 Uiso 1 1 calc R . .
C49 C -0.9859(3) -0.0014(2) 1.0833(3) 0.0843(16) Uani 1 1 d . . .
H49A H -0.9992 -0.0390 1.0664 0.101 Uiso 1 1 calc R . .
C50 C -1.0200(2) 0.0233(2) 1.1306(2) 0.0638(11) Uani 1 1 d . . .
H50A H -1.0565 0.0027 1.1468 0.077 Uiso 1 1 calc R . .
C51 C -1.0010(2) 0.07793(19) 1.15445(18) 0.0588(11) Uani 1 1 d . . .
H51A H -1.0251 0.0953 1.1867 0.071 Uiso 1 1 calc R . .
C52 C -0.9484(2) 0.1073(2) 1.1325(2) 0.0619(11) Uani 1 1 d . . .
H52A H -0.9355 0.1448 1.1498 0.074 Uiso 1 1 calc R . .
C53 C -0.9331(3) 0.0279(3) 1.0607(3) 0.0929(18) Uani 1 1 d . . .
H53A H -0.9095 0.0104 1.0281 0.112 Uiso 1 1 calc R . .
C54 C -0.9132(3) 0.0829(3) 1.0847(2) 0.0766(14) Uani 1 1 d . . .
H54A H -0.8764 0.1033 1.0688 0.092 Uiso 1 1 calc R . .
C55 C 0.2971(3) 0.8122(2) 0.7985(3) 0.0824(15) Uani 1 1 d D . .
H55A H 0.2899 0.8208 0.8401 0.099 Uiso 1 1 calc R . .
C56 C 0.3147(3) 0.7552(2) 0.7816(3) 0.0846(15) Uani 1 1 d D . .
H56A H 0.3220 0.7252 0.8116 0.101 Uiso 1 1 calc R . .
C57 C 0.3217(3) 0.7409(2) 0.7218(3) 0.0865(16) Uani 1 1 d D . .
H57A H 0.3359 0.7016 0.7104 0.104 Uiso 1 1 calc R . .
C58 C 0.3078(3) 0.7845(3) 0.6774(3) 0.107(2) Uani 1 1 d D . .
H58A H 0.3082 0.7749 0.6354 0.129 Uiso 1 1 calc R . .
C59 C 0.2932(3) 0.8439(2) 0.6984(2) 0.0765(14) Uani 1 1 d D . .
H59A H 0.2857 0.8758 0.6705 0.092 Uiso 1 1 calc R . .
C60 C 0.2902(2) 0.8544(3) 0.7594(2) 0.0733(13) Uani 1 1 d D . .
H60A H 0.2826 0.8945 0.7732 0.088 Uiso 1 1 calc R . .
C80 C 0.14211(15) 0.55768(15) 0.75004(14) 0.0217(7) Uani 0.682(12) 1 d PGU A 1
C81 C 0.1724(4) 0.61314(16) 0.7409(2) 0.0525(19) Uani 0.682(12) 1 d PGU A 1
H81A H 0.1624 0.6465 0.7663 0.063 Uiso 0.682(12) 1 calc PR A 1
C82 C 0.2175(4) 0.6197(2) 0.6945(3) 0.069(2) Uani 0.682(12) 1 d PG A 1
H82A H 0.2382 0.6577 0.6882 0.083 Uiso 0.682(12) 1 calc PR A 1
C83 C 0.2322(2) 0.5709(3) 0.6573(2) 0.059(2) Uani 0.682(12) 1 d PG A 1
H83A H 0.2630 0.5754 0.6256 0.070 Uiso 0.682(12) 1 calc PR A 1
C84 C 0.2019(3) 0.5154(2) 0.6664(3) 0.064(3) Uani 0.682(12) 1 d PG A 1
H84A H 0.2119 0.4820 0.6410 0.077 Uiso 0.682(12) 1 calc PR A 1
C85 C 0.1568(3) 0.50882(15) 0.7128(3) 0.0472(18) Uani 0.682(12) 1 d PG A 1
H85A H 0.1361 0.4709 0.7191 0.057 Uiso 0.682(12) 1 calc PR A 1
C80" C 0.1362(4) 0.5222(4) 0.6935(4) 0.0217(7) Uani 0.318(12) 1 d PGU A 2
H80A H 0.0987 0.4975 0.6900 0.026 Uiso 0.318(12) 1 calc PR A 2
C81" C 0.1451(4) 0.5581(4) 0.7445(3) 0.0525(19) Uani 0.318(12) 1 d PGU A 2
C82" C 0.2000(5) 0.5943(5) 0.7496(4) 0.040(3) Uani 0.318(12) 1 d PG A 2
H82B H 0.2060 0.6188 0.7845 0.048 Uiso 0.318(12) 1 calc PR A 2
C83" C 0.2460(5) 0.5946(7) 0.7036(5) 0.070(5) Uani 0.318(12) 1 d PG A 2
H83B H 0.2836 0.6193 0.7071 0.084 Uiso 0.318(12) 1 calc PR A 2
C84" C 0.2372(5) 0.5587(7) 0.6526(5) 0.069(7) Uani 0.318(12) 1 d PG A 2
H84B H 0.2687 0.5589 0.6212 0.083 Uiso 0.318(12) 1 calc PR A 2
C85" C 0.1823(5) 0.5225(5) 0.6475(4) 0.059(5) Uani 0.318(12) 1 d PG A 2
H85B H 0.1763 0.4980 0.6127 0.071 Uiso 0.318(12) 1 calc PR A 2


_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
P2 C5 1.784(3) . ?
P2 C43 1.826(3) . ?
P2 C6 1.835(3) . ?
P2 Ni1 2.1877(7) . ?
Ti1 O1 1.8273(4) . ?
Ti1 N1 2.026(2) . ?
Ti1 N3 2.043(2) . ?
Ti1 N2 2.053(2) . ?
Ti1 Ni1 2.3846(6) . ?
Ni1 P3 2.1889(8) . ?
Ni1 P1 2.1925(7) . ?
N2 C4 1.373(4) . ?
N2 C5 1.391(3) . ?
P3 C18 1.785(3) . ?
P3 C21 1.831(3) . ?
P3 C12 1.835(3) . ?
N3 C99 1.372(3) . ?
N3 C18 1.389(4) . ?
P1 C80 1.783(3) . ?
P1 C27 1.785(3) . ?
P1 C32 1.829(3) . ?
P1 C81" 1.915(7) . ?
C99 C19 1.381(4) . ?
C99 H10A 0.9500 . ?
O1 Ti1 1.8273(4) 5_567 ?
C2 C5 1.381(4) . ?
C2 C3 1.411(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(4) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C6 C7 1.359(4) . ?
C6 C11 1.389(4) . ?
C7 C8 1.400(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.370(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10B 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.367(5) . ?
C12 C13 1.403(5) . ?
C13 C14 1.398(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C20 1.372(4) . ?
C19 C20 1.407(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.380(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.380(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.372(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.366(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(4) . ?
C27 N1 1.386(3) . ?
C28 C29 1.408(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.357(4) . ?
C29 H29A 0.9500 . ?
C30 N1 1.374(4) . ?
C30 H30A 0.9500 . ?
C32 C37 1.385(4) . ?
C32 C33 1.387(5) . ?
C33 C34 1.387(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.372(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.390(5) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C43 C48 1.378(4) . ?
C43 C44 1.389(5) . ?
C44 C45 1.392(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.366(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.372(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.391(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C53 1.362(8) . ?
C49 C50 1.371(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.374(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.354(7) . ?
C51 H51A 0.9500 . ?
C52 C54 1.390(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(8) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.278(7) . ?
C55 C56 1.363(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.365(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.405(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.423(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.368(5) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C81 H81A 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
C80" C81" 1.3900 . ?
C80" C85" 1.3900 . ?
C80" H80A 0.9500 . ?
C81" C82" 1.3900 . ?
C82" C83" 1.3900 . ?
C82" H82B 0.9500 . ?
C83" C84" 1.3900 . ?
C83" H83B 0.9500 . ?
C84" C85" 1.3900 . ?
C84" H84B 0.9500 . ?
C85" H85B 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
C5 P2 C43 107.68(13) . . ?
C5 P2 C6 104.79(12) . . ?
C43 P2 C6 103.84(13) . . ?
C5 P2 Ni1 105.97(9) . . ?
C43 P2 Ni1 105.51(9) . . ?
C6 P2 Ni1 127.85(10) . . ?
O1 Ti1 N1 90.81(7) . . ?
O1 Ti1 N3 90.71(7) . . ?
N1 Ti1 N3 117.48(9) . . ?
O1 Ti1 N2 91.06(7) . . ?
N1 Ti1 N2 120.49(9) . . ?
N3 Ti1 N2 121.97(9) . . ?
O1 Ti1 Ni1 178.67(3) . . ?
N1 Ti1 Ni1 89.86(7) . . ?
N3 Ti1 Ni1 87.96(7) . . ?
N2 Ti1 Ni1 89.59(7) . . ?
P2 Ni1 P3 122.34(3) . . ?
P2 Ni1 P1 116.53(3) . . ?
P3 Ni1 P1 121.07(3) . . ?
P2 Ni1 Ti1 91.26(3) . . ?
P3 Ni1 Ti1 92.76(3) . . ?
P1 Ni1 Ti1 88.22(3) . . ?
C4 N2 C5 106.3(2) . . ?
C4 N2 Ti1 130.11(18) . . ?
C5 N2 Ti1 121.32(18) . . ?
C18 P3 C21 105.64(14) . . ?
C18 P3 C12 103.56(13) . . ?
C21 P3 C12 103.45(14) . . ?
C18 P3 Ni1 101.89(9) . . ?
C21 P3 Ni1 120.80(10) . . ?
C12 P3 Ni1 119.42(10) . . ?
C99 N3 C18 106.4(2) . . ?
C99 N3 Ti1 129.8(2) . . ?
C18 N3 Ti1 123.80(18) . . ?
C80 P1 C27 109.19(14) . . ?
C80 P1 C32 102.52(14) . . ?
C27 P1 C32 105.61(14) . . ?
C80 P1 C81" 1.1(3) . . ?
C27 P1 C81" 109.5(3) . . ?
C32 P1 C81" 101.4(3) . . ?
C80 P1 Ni1 110.79(11) . . ?
C27 P1 Ni1 106.35(9) . . ?
C32 P1 Ni1 121.88(9) . . ?
C81" P1 Ni1 111.6(2) . . ?
N3 C99 C19 109.5(3) . . ?
N3 C99 H10A 125.3 . . ?
C19 C99 H10A 125.3 . . ?
Ti1 O1 Ti1 180.00(2) . 5_567 ?
C5 C2 C3 106.4(2) . . ?
C5 C2 H2A 126.8 . . ?
C3 C2 H2A 126.8 . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3A 126.3 . . ?
C2 C3 H3A 126.3 . . ?
C3 C4 N2 110.1(3) . . ?
C3 C4 H4A 124.9 . . ?
N2 C4 H4A 124.9 . . ?
C2 C5 N2 109.8(2) . . ?
C2 C5 P2 134.5(2) . . ?
N2 C5 P2 115.67(19) . . ?
C7 C6 C11 119.3(3) . . ?
C7 C6 P2 119.9(2) . . ?
C11 C6 P2 120.7(2) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10B 119.8 . . ?
C11 C10 H10B 119.8 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11A 119.9 . . ?
C6 C11 H11A 119.9 . . ?
C17 C12 C13 118.7(3) . . ?
C17 C12 P3 123.6(3) . . ?
C13 C12 P3 117.6(3) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C20 C18 N3 110.1(3) . . ?
C20 C18 P3 133.7(3) . . ?
N3 C18 P3 116.13(19) . . ?
C99 C19 C20 107.5(3) . . ?
C99 C19 H19A 126.2 . . ?
C20 C19 H19A 126.2 . . ?
C18 C20 C19 106.4(3) . . ?
C18 C20 H20A 126.8 . . ?
C19 C20 H20A 126.8 . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 P3 122.1(3) . . ?
C22 C21 P3 118.6(2) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 N1 108.6(3) . . ?
C28 C27 P1 137.6(2) . . ?
N1 C27 P1 113.83(19) . . ?
C27 C28 C29 107.4(3) . . ?
C27 C28 H28A 126.3 . . ?
C29 C28 H28A 126.3 . . ?
C30 C29 C28 106.8(3) . . ?
C30 C29 H29A 126.6 . . ?
C28 C29 H29A 126.6 . . ?
C29 C30 N1 110.4(3) . . ?
C29 C30 H30A 124.8 . . ?
N1 C30 H30A 124.8 . . ?
C30 N1 C27 106.7(2) . . ?
C30 N1 Ti1 129.92(19) . . ?
C27 N1 Ti1 120.98(18) . . ?
C37 C32 C33 118.9(3) . . ?
C37 C32 P1 120.4(2) . . ?
C33 C32 P1 120.4(2) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C32 C37 C36 120.5(4) . . ?
C32 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C48 C43 C44 118.8(3) . . ?
C48 C43 P2 123.0(2) . . ?
C44 C43 P2 118.0(2) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C43 C48 C47 120.1(3) . . ?
C43 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C53 C49 C50 120.0(5) . . ?
C53 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C51 C52 C54 120.3(5) . . ?
C51 C52 H52A 119.9 . . ?
C54 C52 H52A 119.9 . . ?
C49 C53 C54 120.8(5) . . ?
C49 C53 H53A 119.6 . . ?
C54 C53 H53A 119.6 . . ?
C53 C54 C52 118.4(5) . . ?
C53 C54 H54A 120.8 . . ?
C52 C54 H54A 120.8 . . ?
C60 C55 C56 121.2(6) . . ?
C60 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C55 C56 C57 120.5(6) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C56 C57 C58 119.7(5) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
C57 C58 C59 116.5(5) . . ?
C57 C58 H58A 121.8 . . ?
C59 C58 H58A 121.8 . . ?
C60 C59 C58 119.2(5) . . ?
C60 C59 H59A 120.4 . . ?
C58 C59 H59A 120.4 . . ?
C55 C60 C59 122.5(6) . . ?
C55 C60 H60A 118.8 . . ?
C59 C60 H60A 118.8 . . ?
C81 C80 C85 120.0 . . ?
C81 C80 P1 116.2(2) . . ?
C85 C80 P1 123.8(2) . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81A 120.0 . . ?
C82 C81 H81A 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C80 C85 H85A 120.0 . . ?
C81" C80" C85" 120.0 . . ?
C81" C80" H80A 120.0 . . ?
C85" C80" H80A 120.0 . . ?
C80" C81" C82" 120.0 . . ?
C80" C81" P1 120.0(5) . . ?
C82" C81" P1 119.9(5) . . ?
C83" C82" C81" 120.0 . . ?
C83" C82" H82B 120.0 . . ?
C81" C82" H82B 120.0 . . ?
C84" C83" C82" 120.0 . . ?
C84" C83" H83B 120.0 . . ?
C82" C83" H83B 120.0 . . ?
C83" C84" C85" 120.0 . . ?
C83" C84" H84B 120.0 . . ?
C85" C84" H84B 120.0 . . ?
C84" C85" C80" 120.0 . . ?
C84" C85" H85B 120.0 . . ?
C80" C85" H85B 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
C5 P2 Ni1 P3 -125.69(9) . . . . ?
C43 P2 Ni1 P3 120.28(10) . . . . ?
C6 P2 Ni1 P3 -1.72(13) . . . . ?
C5 P2 Ni1 P1 57.03(9) . . . . ?
C43 P2 Ni1 P1 -57.01(11) . . . . ?
C6 P2 Ni1 P1 -179.01(12) . . . . ?
C5 P2 Ni1 Ti1 -31.61(9) . . . . ?
C43 P2 Ni1 Ti1 -145.64(10) . . . . ?
C6 P2 Ni1 Ti1 92.35(12) . . . . ?
O1 Ti1 Ni1 P2 -86.7(12) . . . . ?
N1 Ti1 Ni1 P2 152.94(7) . . . . ?
N3 Ti1 Ni1 P2 -89.55(7) . . . . ?
N2 Ti1 Ni1 P2 32.45(6) . . . . ?
O1 Ti1 Ni1 P3 35.7(12) . . . . ?
N1 Ti1 Ni1 P3 -84.59(7) . . . . ?
N3 Ti1 Ni1 P3 32.91(7) . . . . ?
N2 Ti1 Ni1 P3 154.92(6) . . . . ?
O1 Ti1 Ni1 P1 156.8(12) . . . . ?
N1 Ti1 Ni1 P1 36.44(7) . . . . ?
N3 Ti1 Ni1 P1 153.94(7) . . . . ?
N2 Ti1 Ni1 P1 -84.05(6) . . . . ?
O1 Ti1 N2 C4 -17.3(2) . . . . ?
N1 Ti1 N2 C4 74.3(3) . . . . ?
N3 Ti1 N2 C4 -108.8(2) . . . . ?
Ni1 Ti1 N2 C4 163.9(2) . . . . ?
O1 Ti1 N2 C5 143.00(19) . . . . ?
N1 Ti1 N2 C5 -125.43(19) . . . . ?
N3 Ti1 N2 C5 51.5(2) . . . . ?
Ni1 Ti1 N2 C5 -35.84(19) . . . . ?
P2 Ni1 P3 C18 55.73(11) . . . . ?
P1 Ni1 P3 C18 -127.10(10) . . . . ?
Ti1 Ni1 P3 C18 -37.52(10) . . . . ?
P2 Ni1 P3 C21 172.24(12) . . . . ?
P1 Ni1 P3 C21 -10.60(13) . . . . ?
Ti1 Ni1 P3 C21 78.99(12) . . . . ?
P2 Ni1 P3 C12 -57.46(12) . . . . ?
P1 Ni1 P3 C12 119.71(12) . . . . ?
Ti1 Ni1 P3 C12 -150.71(11) . . . . ?
O1 Ti1 N3 C99 -26.5(2) . . . . ?
N1 Ti1 N3 C99 -117.8(2) . . . . ?
N2 Ti1 N3 C99 65.2(3) . . . . ?
Ni1 Ti1 N3 C99 153.5(2) . . . . ?
O1 Ti1 N3 C18 152.7(2) . . . . ?
N1 Ti1 N3 C18 61.4(2) . . . . ?
N2 Ti1 N3 C18 -115.6(2) . . . . ?
Ni1 Ti1 N3 C18 -27.4(2) . . . . ?
P2 Ni1 P1 C80 114.47(12) . . . . ?
P3 Ni1 P1 C80 -62.86(13) . . . . ?
Ti1 Ni1 P1 C80 -155.01(12) . . . . ?
P2 Ni1 P1 C27 -127.00(10) . . . . ?
P3 Ni1 P1 C27 55.68(10) . . . . ?
Ti1 Ni1 P1 C27 -36.47(10) . . . . ?
P2 Ni1 P1 C32 -6.15(13) . . . . ?
P3 Ni1 P1 C32 176.53(12) . . . . ?
Ti1 Ni1 P1 C32 84.38(12) . . . . ?
P2 Ni1 P1 C81" 113.6(3) . . . . ?
P3 Ni1 P1 C81" -63.7(3) . . . . ?
Ti1 Ni1 P1 C81" -155.9(3) . . . . ?
C18 N3 C99 C19 1.0(3) . . . . ?
Ti1 N3 C99 C19 -179.7(2) . . . . ?
N1 Ti1 O1 Ti1 21.6(12) . . . 5_567 ?
N3 Ti1 O1 Ti1 -95.9(12) . . . 5_567 ?
N2 Ti1 O1 Ti1 142.2(12) . . . 5_567 ?
Ni1 Ti1 O1 Ti1 -98.7(17) . . . 5_567 ?
C5 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 N2 0.0(3) . . . . ?
C5 N2 C4 C3 -0.8(3) . . . . ?
Ti1 N2 C4 C3 161.7(2) . . . . ?
C3 C2 C5 N2 -1.3(3) . . . . ?
C3 C2 C5 P2 178.8(2) . . . . ?
C4 N2 C5 C2 1.3(3) . . . . ?
Ti1 N2 C5 C2 -163.12(19) . . . . ?
C4 N2 C5 P2 -178.76(18) . . . . ?
Ti1 N2 C5 P2 16.8(3) . . . . ?
C43 P2 C5 C2 -52.6(3) . . . . ?
C6 P2 C5 C2 57.5(3) . . . . ?
Ni1 P2 C5 C2 -165.1(3) . . . . ?
C43 P2 C5 N2 127.48(19) . . . . ?
C6 P2 C5 N2 -122.4(2) . . . . ?
Ni1 P2 C5 N2 14.9(2) . . . . ?
C5 P2 C6 C7 85.4(3) . . . . ?
C43 P2 C6 C7 -161.7(3) . . . . ?
Ni1 P2 C6 C7 -39.0(3) . . . . ?
C5 P2 C6 C11 -92.2(3) . . . . ?
C43 P2 C6 C11 20.7(3) . . . . ?
Ni1 P2 C6 C11 143.4(2) . . . . ?
C11 C6 C7 C8 -0.4(6) . . . . ?
P2 C6 C7 C8 -178.0(4) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C6 -0.1(5) . . . . ?
C7 C6 C11 C10 0.2(5) . . . . ?
P2 C6 C11 C10 177.8(3) . . . . ?
C18 P3 C12 C17 103.8(3) . . . . ?
C21 P3 C12 C17 -6.3(3) . . . . ?
Ni1 P3 C12 C17 -144.0(2) . . . . ?
C18 P3 C12 C13 -73.3(3) . . . . ?
C21 P3 C12 C13 176.7(3) . . . . ?
Ni1 P3 C12 C13 39.0(3) . . . . ?
C17 C12 C13 C14 0.3(6) . . . . ?
P3 C12 C13 C14 177.5(3) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -2.2(7) . . . . ?
C14 C15 C16 C17 2.5(6) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
P3 C12 C17 C16 -177.1(3) . . . . ?
C15 C16 C17 C12 -1.4(6) . . . . ?
C99 N3 C18 C20 -0.9(3) . . . . ?
Ti1 N3 C18 C20 179.8(2) . . . . ?
C99 N3 C18 P3 -178.54(19) . . . . ?
Ti1 N3 C18 P3 2.1(3) . . . . ?
C21 P3 C18 C20 83.6(4) . . . . ?
C12 P3 C18 C20 -24.8(4) . . . . ?
Ni1 P3 C18 C20 -149.4(3) . . . . ?
C21 P3 C18 N3 -99.5(2) . . . . ?
C12 P3 C18 N3 152.1(2) . . . . ?
Ni1 P3 C18 N3 27.6(2) . . . . ?
N3 C99 C19 C20 -0.8(4) . . . . ?
N3 C18 C20 C19 0.4(4) . . . . ?
P3 C18 C20 C19 177.5(3) . . . . ?
C99 C19 C20 C18 0.2(4) . . . . ?
C18 P3 C21 C26 -8.1(3) . . . . ?
C12 P3 C21 C26 100.4(3) . . . . ?
Ni1 P3 C21 C26 -122.7(3) . . . . ?
C18 P3 C21 C22 171.8(2) . . . . ?
C12 P3 C21 C22 -79.7(3) . . . . ?
Ni1 P3 C21 C22 57.2(3) . . . . ?
C26 C21 C22 C23 -2.5(5) . . . . ?
P3 C21 C22 C23 177.6(3) . . . . ?
C21 C22 C23 C24 2.7(6) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C22 C21 C26 C25 0.9(6) . . . . ?
P3 C21 C26 C25 -179.3(3) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C80 P1 C27 C28 -43.0(4) . . . . ?
C32 P1 C27 C28 66.6(4) . . . . ?
C81" P1 C27 C28 -41.9(4) . . . . ?
Ni1 P1 C27 C28 -162.6(3) . . . . ?
C80 P1 C27 N1 138.7(2) . . . . ?
C32 P1 C27 N1 -111.7(2) . . . . ?
C81" P1 C27 N1 139.9(3) . . . . ?
Ni1 P1 C27 N1 19.1(2) . . . . ?
N1 C27 C28 C29 -2.4(4) . . . . ?
P1 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C28 C29 C30 N1 -1.0(4) . . . . ?
C29 C30 N1 C27 -0.5(3) . . . . ?
C29 C30 N1 Ti1 161.6(2) . . . . ?
C28 C27 N1 C30 1.8(3) . . . . ?
P1 C27 N1 C30 -179.5(2) . . . . ?
C28 C27 N1 Ti1 -162.2(2) . . . . ?
P1 C27 N1 Ti1 16.5(3) . . . . ?
O1 Ti1 N1 C30 -18.2(2) . . . . ?
N3 Ti1 N1 C30 73.1(3) . . . . ?
N2 Ti1 N1 C30 -109.9(2) . . . . ?
Ni1 Ti1 N1 C30 160.7(2) . . . . ?
O1 Ti1 N1 C27 141.7(2) . . . . ?
N3 Ti1 N1 C27 -127.1(2) . . . . ?
N2 Ti1 N1 C27 50.0(2) . . . . ?
Ni1 Ti1 N1 C27 -39.5(2) . . . . ?
C80 P1 C32 C37 -43.3(3) . . . . ?
C27 P1 C32 C37 -157.7(2) . . . . ?
C81" P1 C32 C37 -43.4(4) . . . . ?
Ni1 P1 C32 C37 81.1(3) . . . . ?
C80 P1 C32 C33 141.9(3) . . . . ?
C27 P1 C32 C33 27.6(3) . . . . ?
C81" P1 C32 C33 141.9(4) . . . . ?
Ni1 P1 C32 C33 -93.6(3) . . . . ?
C37 C32 C33 C34 0.8(5) . . . . ?
P1 C32 C33 C34 175.6(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C33 C32 C37 C36 -1.4(5) . . . . ?
P1 C32 C37 C36 -176.2(3) . . . . ?
C35 C36 C37 C32 1.2(6) . . . . ?
C5 P2 C43 C48 -1.1(3) . . . . ?
C6 P2 C43 C48 -111.9(3) . . . . ?
Ni1 P2 C43 C48 111.7(2) . . . . ?
C5 P2 C43 C44 -176.2(2) . . . . ?
C6 P2 C43 C44 73.0(3) . . . . ?
Ni1 P2 C43 C44 -63.4(3) . . . . ?
C48 C43 C44 C45 1.6(5) . . . . ?
P2 C43 C44 C45 177.0(3) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C44 C45 C46 C47 -1.4(6) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C44 C43 C48 C47 -2.7(5) . . . . ?
P2 C43 C48 C47 -177.7(3) . . . . ?
C46 C47 C48 C43 1.7(5) . . . . ?
C53 C49 C50 C51 0.8(9) . . . . ?
C49 C50 C51 C52 -1.1(7) . . . . ?
C50 C51 C52 C54 0.9(6) . . . . ?
C50 C49 C53 C54 -0.3(10) . . . . ?
C49 C53 C54 C52 0.2(9) . . . . ?
C51 C52 C54 C53 -0.5(7) . . . . ?
C60 C55 C56 C57 -3.7(9) . . . . ?
C55 C56 C57 C58 -3.0(9) . . . . ?
C56 C57 C58 C59 6.2(9) . . . . ?
C57 C58 C59 C60 -3.3(9) . . . . ?
C56 C55 C60 C59 6.8(9) . . . . ?
C58 C59 C60 C55 -3.2(9) . . . . ?
C27 P1 C80 C81 -154.7(4) . . . . ?
C32 P1 C80 C81 93.6(4) . . . . ?
C81" P1 C80 C81 97(18) . . . . ?
Ni1 P1 C80 C81 -37.9(4) . . . . ?
C27 P1 C80 C85 26.9(4) . . . . ?
C32 P1 C80 C85 -84.8(4) . . . . ?
C81" P1 C80 C85 -81(18) . . . . ?
Ni1 P1 C80 C85 143.7(4) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
P1 C80 C81 C82 -178.4(3) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
P1 C80 C85 C84 178.3(3) . . . . ?
C85" C80" C81" C82" 0.0 . . . . ?
C85" C80" C81" P1 -177.1(8) . . . . ?
C80 P1 C81" C80" 129(18) . . . . ?
C27 P1 C81" C80" 57.0(7) . . . . ?
C32 P1 C81" C80" -54.3(7) . . . . ?
Ni1 P1 C81" C80" 174.5(6) . . . . ?
C80 P1 C81" C82" -48(17) . . . . ?
C27 P1 C81" C82" -120.1(6) . . . . ?
C32 P1 C81" C82" 128.6(6) . . . . ?
Ni1 P1 C81" C82" -2.6(7) . . . . ?
C80" C81" C82" C83" 0.0 . . . . ?
P1 C81" C82" C83" 177.1(8) . . . . ?
C81" C82" C83" C84" 0.0 . . . . ?
C82" C83" C84" C85" 0.0 . . . . ?
C83" C84" C85" C80" 0.0 . . . . ?
C81" C80" C85" C84" 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        73.86
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.083
