Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_VG0056 

_database_code_CSD	158572

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Gibson, V. C.'
'Tomov, Atanas'
'White, Andrew J, P.'
'Williams, David J.'

_publ_contact_author_name     	'Prof V C Gibson'  
_publ_contact_author_address 
;
Prof V C Gibson
Department of Chemistry
Imperial College
South Kensington
London
SW7 2AY
UK
;         
_publ_contact_author_email       'v.gibson@ic.ac.uk'
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C64.50 H58 O P2 Ni'
_chemical_formula_weight          969.76 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    22.153(2) 
_cell_length_b                    10.8606(10) 
_cell_length_c                    42.785(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.675(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      10293.0(17) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     29 
_cell_measurement_theta_min       11.09 
_cell_measurement_theta_max       24.98 

_exptl_crystal_description        'prismatic needles' 
_exptl_crystal_colour             Orange/yellow 
_exptl_crystal_size_max           0.58 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.252 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              4088 
_exptl_absorpt_coefficient_mu     1.450 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15621 
_diffrn_reflns_av_R_equivalents   0.0602 
_diffrn_reflns_av_sigmaI/netI     0.0412 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        0 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -48 
_diffrn_reflns_limit_l_max        48 
_diffrn_reflns_theta_min          2.07 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              15157 
_reflns_number_observed           11797 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1083 with very 
negative F^2^ or flagged by the user for potential systematic errors.  
Weighted R-factors wR and all goodnesses of fit S are based on F^2^, 
conventional R-factors R are based on F, with F set to zero for 
negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is 
used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-
factors based on F^2^ are statistically about twice as large 
as those based on F, and R- factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+4.9720P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00010(2) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          14074 
_refine_ls_number_parameters      1067 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0700 
_refine_ls_R_factor_obs           0.0502 
_refine_ls_wR_factor_all          0.1399 
_refine_ls_wR_factor_obs          0.1217 
_refine_ls_goodness_of_fit_all    1.037 
_refine_ls_goodness_of_fit_obs    1.076 
_refine_ls_restrained_S_all       1.082 
_refine_ls_restrained_S_obs       1.076 
_refine_ls_shift/esd_max          -0.002 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ni Ni 0.07429(2) -0.05741(4) 0.356671(10) 0.02322(13) Uani 1 d . . 
P1 P -0.01349(3) 0.00489(6) 0.37177(2) 0.0219(2) Uani 1 d . . 
P2 P 0.16686(3) -0.10778(7) 0.34262(2) 0.0264(2) Uani 1 d . . 
O O 0.10594(9) 0.0714(2) 0.38209(5) 0.0296(5) Uani 1 d . . 
C1 C 0.06919(13) 0.1515(3) 0.39453(6) 0.0243(6) Uani 1 d . . 
C2 C 0.00760(12) 0.1453(3) 0.39056(6) 0.0235(6) Uani 1 d . . 
C3 C 0.09909(14) 0.2494(3) 0.41508(7) 0.0290(6) Uani 1 d . . 
H3A H 0.08635(14) 0.3306(3) 0.40680(7) 0.035 Uiso 1 calc R . 
C4 C 0.16905(14) 0.2478(3) 0.41543(8) 0.0386(8) Uani 1 d . . 
H4A H 0.18270(14) 0.1721(3) 0.40470(8) 0.046 Uiso 1 calc R . 
C5 C 0.1941(2) 0.3593(4) 0.39798(9) 0.0555(11) Uani 1 d . . 
H5A H 0.2379(2) 0.3565(4) 0.39846(9) 0.083 Uiso 1 calc R . 
H5B H 0.1804(2) 0.4343(4) 0.40795(9) 0.083 Uiso 1 calc R . 
H5C H 0.1799(2) 0.3576(4) 0.37645(9) 0.083 Uiso 1 calc R . 
C6 C 0.07651(13) 0.2414(3) 0.44982(7) 0.0282(6) Uani 1 d . . 
H6A H 0.03189(13) 0.2401(3) 0.45087(7) 0.034 Uiso 1 calc R . 
C7 C 0.1041(2) 0.1286(3) 0.46434(7) 0.0347(7) Uani 1 d . . 
C8 C 0.0730(2) 0.0290(4) 0.47722(8) 0.0498(9) Uani 1 d . . 
H8A H 0.0306(2) 0.0268(4) 0.47642(8) 0.060 Uiso 1 calc R . 
C9 C 0.1047(3) -0.0655(4) 0.49105(11) 0.0718(15) Uani 1 d . . 
H9A H 0.0839(3) -0.1317(4) 0.50005(11) 0.086 Uiso 1 calc R . 
C10 C 0.1660(3) -0.0638(4) 0.49179(12) 0.077(2) Uani 1 d . . 
H10A H 0.1870(3) -0.1290(4) 0.50148(12) 0.093 Uiso 1 calc R . 
C11 C 0.1988(2) 0.0329(4) 0.47843(11) 0.0615(12) Uani 1 d . . 
H11A H 0.2413(2) 0.0321(4) 0.47859(11) 0.074 Uiso 1 calc R . 
C12 C 0.1669(2) 0.1301(3) 0.46493(8) 0.0397(8) Uani 1 d . . 
C13 C 0.19268(14) 0.2439(3) 0.45005(8) 0.0376(8) Uani 1 d . . 
H13A H 0.23734(14) 0.2445(3) 0.45117(8) 0.045 Uiso 1 calc R . 
C14 C 0.16590(14) 0.3543(3) 0.46651(7) 0.0313(7) Uani 1 d . . 
C15 C 0.1966(2) 0.4519(3) 0.47968(7) 0.0361(7) Uani 1 d . . 
H15A H 0.2391(2) 0.4530(3) 0.48004(7) 0.043 Uiso 1 calc R . 
C16 C 0.1639(2) 0.5492(3) 0.49250(8) 0.0428(8) Uani 1 d . . 
H16A H 0.1844(2) 0.6154(3) 0.50198(8) 0.051 Uiso 1 calc R . 
C17 C 0.1023(2) 0.5486(3) 0.49134(8) 0.0461(9) Uani 1 d . . 
H17A H 0.0808(2) 0.6153(3) 0.49970(8) 0.055 Uiso 1 calc R . 
C18 C 0.0708(2) 0.4507(3) 0.47794(7) 0.0383(8) Uani 1 d . . 
H18A H 0.0284(2) 0.4511(3) 0.47713(7) 0.046 Uiso 1 calc R . 
C19 C 0.10284(14) 0.3528(3) 0.46585(7) 0.0285(6) Uani 1 d . . 
C20 C -0.02810(8) 0.3630(2) 0.39341(4) 0.0359(7) Uani 1 d G . 
H20A H 0.00298(8) 0.3841(2) 0.37964(4) 0.043 Uiso 1 calc R . 
C21 C -0.06615(10) 0.45368(13) 0.40490(5) 0.0430(8) Uani 1 d G . 
H21A H -0.06079(14) 0.53619(14) 0.39889(7) 0.052 Uiso 1 calc R . 
C22 C -0.11211(9) 0.4224(2) 0.42526(5) 0.0444(9) Uani 1 d G . 
H22A H -0.13784(12) 0.4837(2) 0.43303(7) 0.053 Uiso 1 calc R . 
C23 C -0.12002(8) 0.3004(2) 0.43413(5) 0.0424(8) Uani 1 d G . 
H23A H -0.15111(11) 0.2792(2) 0.44790(7) 0.051 Uiso 1 calc R . 
C24 C -0.08198(9) 0.20969(13) 0.42265(5) 0.0321(7) Uani 1 d G . 
H24A H -0.08733(13) 0.12718(15) 0.42865(7) 0.039 Uiso 1 calc R . 
C25 C -0.03602(8) 0.24098(15) 0.40229(4) 0.0261(6) Uani 1 d G . 
C26 C -0.08419(9) 0.15206(15) 0.33189(5) 0.0354(7) Uani 1 d G . 
H26A H -0.06537(9) 0.21942(15) 0.34177(5) 0.042 Uiso 1 calc R . 
C27 C -0.12462(10) 0.1716(2) 0.30730(5) 0.0449(9) Uani 1 d G . 
H27A H -0.13314(15) 0.2522(2) 0.30055(7) 0.054 Uiso 1 calc R . 
C28 C -0.15245(9) 0.0720(2) 0.29269(4) 0.0475(9) Uani 1 d G . 
H28A H -0.17979(13) 0.0852(3) 0.27606(6) 0.057 Uiso 1 calc R . 
C29 C -0.13985(9) -0.0472(2) 0.30267(5) 0.0416(8) Uani 1 d G . 
H29A H -0.15867(13) -0.1145(2) 0.29279(7) 0.050 Uiso 1 calc R . 
C30 C -0.09942(9) -0.06670(14) 0.32726(4) 0.0326(7) Uani 1 d G . 
H30A H -0.09090(13) -0.14728(15) 0.33401(7) 0.039 Uiso 1 calc R . 
C31 C -0.07159(8) 0.0329(2) 0.34187(4) 0.0268(6) Uani 1 d G . 
C32 C -0.11149(7) -0.1072(2) 0.40323(4) 0.0328(7) Uani 1 d G . 
H32A H -0.13711(7) -0.0674(2) 0.38877(4) 0.039 Uiso 1 calc R . 
C33 C -0.13585(6) -0.1778(2) 0.42707(5) 0.0431(8) Uani 1 d G . 
H33A H -0.17794(7) -0.1857(3) 0.42874(7) 0.052 Uiso 1 calc R . 
C34 C -0.09796(9) -0.2367(2) 0.44845(4) 0.0433(8) Uani 1 d G . 
H34A H -0.11444(12) -0.2844(3) 0.46457(6) 0.052 Uiso 1 calc R . 
C35 C -0.03571(9) -0.2251(2) 0.44598(4) 0.0453(9) Uani 1 d G . 
H35A H -0.01009(11) -0.2649(3) 0.46043(6) 0.054 Uiso 1 calc R . 
C36 C -0.01135(6) -0.1545(2) 0.42213(5) 0.0376(7) Uani 1 d G . 
H36A H 0.03074(6) -0.1467(3) 0.42046(7) 0.045 Uiso 1 calc R . 
C37 C -0.04924(7) -0.0956(2) 0.40075(4) 0.0246(6) Uani 1 d G . 
C38 C 0.02907(9) -0.17186(15) 0.30086(4) 0.0311(7) Uani 1 d G . 
H38A H 0.04253(9) -0.09942(15) 0.29115(4) 0.037 Uiso 1 calc R . 
C39 C -0.00002(10) -0.2623(2) 0.28332(3) 0.0398(8) Uani 1 d G . 
H39A H -0.0062(2) -0.2510(3) 0.26174(3) 0.048 Uiso 1 calc R . 
C40 C -0.01992(11) -0.3694(2) 0.29769(5) 0.0456(9) Uani 1 d G . 
H40A H -0.0396(2) -0.4306(2) 0.28582(6) 0.055 Uiso 1 calc R . 
C41 C -0.01074(11) -0.3861(2) 0.32960(5) 0.0454(9) Uani 1 d G . 
H41A H -0.0242(2) -0.4585(2) 0.33932(6) 0.055 Uiso 1 calc R . 
C42 C 0.01835(10) -0.2957(2) 0.34715(3) 0.0351(7) Uani 1 d G . 
H42A H 0.02456(15) -0.3069(2) 0.36873(3) 0.042 Uiso 1 calc R . 
C43 C 0.03826(9) -0.18854(15) 0.33278(4) 0.0259(6) Uani 1 d G . 
C44 C 0.19623(11) -0.1257(2) 0.27904(5) 0.0414(8) Uani 1 d G . 
H44A H 0.20742(11) -0.0424(2) 0.28053(5) 0.050 Uiso 1 calc R . 
C45 C 0.19881(12) -0.1860(2) 0.25044(4) 0.0551(10) Uani 1 d G . 
H45A H 0.2117(2) -0.1436(3) 0.23259(5) 0.066 Uiso 1 calc R . 
C46 C 0.18226(13) -0.3092(2) 0.24824(4) 0.0603(11) Uani 1 d G . 
H46A H 0.1840(2) -0.3500(3) 0.22890(5) 0.072 Uiso 1 calc R . 
C47 C 0.16313(12) -0.3720(2) 0.27464(6) 0.0573(11) Uani 1 d G . 
H47A H 0.1519(2) -0.4553(2) 0.27315(8) 0.069 Uiso 1 calc R . 
C48 C 0.16055(11) -0.3117(2) 0.30324(4) 0.0458(9) Uani 1 d G . 
H48A H 0.1476(2) -0.3541(2) 0.32109(6) 0.055 Uiso 1 calc R . 
C49 C 0.17710(10) -0.1885(2) 0.30544(4) 0.0331(7) Uani 1 d G . 
C50 C 0.24720(10) -0.2905(2) 0.36567(4) 0.0375(7) Uani 1 d G . 
H50A H 0.25969(10) -0.3027(2) 0.34497(4) 0.045 Uiso 1 calc R . 
C51 C 0.27385(10) -0.3574(2) 0.38984(5) 0.0476(9) Uani 1 d G . 
H51A H 0.30436(13) -0.4149(3) 0.38550(7) 0.057 Uiso 1 calc R . 
C52 C 0.25538(11) -0.3394(2) 0.42044(5) 0.0555(10) Uani 1 d G . 
H52A H 0.2734(2) -0.3846(3) 0.43679(6) 0.067 Uiso 1 calc R . 
C53 C 0.21027(12) -0.2544(3) 0.42686(4) 0.0597(11) Uani 1 d G . 
H53A H 0.1978(2) -0.2422(4) 0.44755(4) 0.072 Uiso 1 calc R . 
C54 C 0.18362(10) -0.1875(2) 0.40268(5) 0.0459(9) Uani 1 d G . 
H54A H 0.15311(14) -0.1301(3) 0.40703(6) 0.055 Uiso 1 calc R . 
C55 C 0.20209(9) -0.2056(2) 0.37209(4) 0.0306(7) Uani 1 d G . 
C56 C 0.27667(8) 0.0214(2) 0.35148(5) 0.0390(8) Uani 1 d G . 
H56A H 0.29189(8) -0.0515(2) 0.36037(5) 0.047 Uiso 1 calc R . 
C57 C 0.31343(7) 0.1247(2) 0.34931(6) 0.0505(9) Uani 1 d G . 
H57A H 0.35351(8) 0.1216(3) 0.35673(9) 0.061 Uiso 1 calc R . 
C58 C 0.29093(9) 0.2327(2) 0.33617(6) 0.0499(9) Uani 1 d G . 
H58A H 0.31579(13) 0.3025(2) 0.33470(9) 0.060 Uiso 1 calc R . 
C59 C 0.23166(10) 0.2373(2) 0.32519(6) 0.0490(9) Uani 1 d G . 
H59A H 0.21644(14) 0.3103(2) 0.31631(8) 0.059 Uiso 1 calc R . 
C60 C 0.19490(7) 0.1340(2) 0.32736(5) 0.0391(8) Uani 1 d G . 
H60A H 0.15482(8) 0.1371(3) 0.31994(8) 0.047 Uiso 1 calc R . 
C61 C 0.21740(8) 0.0261(2) 0.34051(5) 0.0295(6) Uani 1 d G . 
Ni' Ni 0.42862(2) 0.20615(4) 0.644779(10) 0.02253(13) Uani 1 d . . 
P1' P 0.51898(3) 0.24657(6) 0.62833(2) 0.0213(2) Uani 1 d . . 
P2' P 0.33496(3) 0.16491(7) 0.65968(2) 0.0255(2) Uani 1 d . . 
O' O 0.40476(9) 0.3491(2) 0.62193(5) 0.0280(4) Uani 1 d . . 
C1' C 0.44558(13) 0.4143(3) 0.60755(6) 0.0230(6) Uani 1 d . . 
C2' C 0.50598(13) 0.3880(3) 0.60861(6) 0.0232(6) Uani 1 d . . 
C3' C 0.42231(14) 0.5214(3) 0.58774(7) 0.0269(6) Uani 1 d . . 
H3'A H 0.44817(14) 0.5935(3) 0.59250(7) 0.032 Uiso 1 calc R . 
C4' C 0.35622(15) 0.5595(3) 0.59419(7) 0.0345(7) Uani 1 d . . 
H4'A H 0.33827(15) 0.4961(3) 0.60788(7) 0.041 Uiso 1 calc R . 
C5' C 0.3542(2) 0.6824(4) 0.61149(8) 0.0502(10) Uani 1 d . . 
H5'A H 0.3125(2) 0.7047(4) 0.61530(8) 0.075 Uiso 1 calc R . 
H5'B H 0.3730(2) 0.7456(4) 0.59887(8) 0.075 Uiso 1 calc R . 
H5'C H 0.3757(2) 0.6751(4) 0.63126(8) 0.075 Uiso 1 calc R . 
C6' C 0.42912(13) 0.4921(3) 0.55187(7) 0.0270(6) Uani 1 d . . 
H6'A H 0.47059(13) 0.4656(3) 0.54672(7) 0.032 Uiso 1 calc R . 
C7' C 0.38301(14) 0.3953(3) 0.54377(6) 0.0293(7) Uani 1 d . . 
C8' C 0.3942(2) 0.2803(3) 0.53145(7) 0.0390(8) Uani 1 d . . 
H8'A H 0.4339(2) 0.2543(3) 0.52778(7) 0.047 Uiso 1 calc R . 
C9' C 0.3451(2) 0.2026(4) 0.52447(8) 0.0516(10) Uani 1 d . . 
H9'A H 0.3520(2) 0.1242(4) 0.51593(8) 0.062 Uiso 1 calc R . 
C10' C 0.2871(2) 0.2409(4) 0.53012(9) 0.0525(10) Uani 1 d . . 
H10B H 0.2544(2) 0.1889(4) 0.52510(9) 0.063 Uiso 1 calc R . 
C11' C 0.2763(2) 0.3549(4) 0.54307(8) 0.0438(8) Uani 1 d . . 
H11B H 0.2366(2) 0.3791(4) 0.54754(8) 0.053 Uiso 1 calc R . 
C12' C 0.32345(14) 0.4333(3) 0.54947(7) 0.0329(7) Uani 1 d . . 
C13' C 0.31962(14) 0.5608(3) 0.56281(7) 0.0342(7) Uani 1 d . . 
H13B H 0.27727(14) 0.5867(3) 0.56590(7) 0.041 Uiso 1 calc R . 
C14' C 0.3520(2) 0.6444(3) 0.54033(7) 0.0341(7) Uani 1 d . . 
C15' C 0.3287(2) 0.7480(3) 0.52536(8) 0.0426(8) Uani 1 d . . 
H15B H 0.2884(2) 0.7719(3) 0.52849(8) 0.051 Uiso 1 calc R . 
C16' C 0.3655(2) 0.8158(3) 0.50574(8) 0.0508(10) Uani 1 d . . 
H16B H 0.3496(2) 0.8844(3) 0.49506(8) 0.061 Uiso 1 calc R . 
C17' C 0.4248(2) 0.7837(3) 0.50179(8) 0.0494(9) Uani 1 d . . 
H17B H 0.4496(2) 0.8327(3) 0.48920(8) 0.059 Uiso 1 calc R . 
C18' C 0.4484(2) 0.6793(3) 0.51626(7) 0.0382(8) Uani 1 d . . 
H18B H 0.4889(2) 0.6567(3) 0.51325(7) 0.046 Uiso 1 calc R . 
C19' C 0.41148(14) 0.6090(3) 0.53517(7) 0.0287(6) Uani 1 d . . 
C20' C 0.56689(10) 0.5812(2) 0.60204(4) 0.0365(7) Uani 1 d G . 
H20B H 0.54931(10) 0.6119(2) 0.62034(4) 0.044 Uiso 1 calc R . 
C21' C 0.60600(11) 0.65451(14) 0.58500(5) 0.0498(9) Uani 1 d G . 
H21B H 0.6149(2) 0.7349(2) 0.59178(7) 0.060 Uiso 1 calc R . 
C22' C 0.63199(10) 0.6090(2) 0.55794(5) 0.0482(9) Uani 1 d G . 
H22B H 0.65844(13) 0.6586(2) 0.54641(7) 0.058 Uiso 1 calc R . 
C23' C 0.61886(9) 0.4901(2) 0.54792(4) 0.0398(8) Uani 1 d G . 
H23B H 0.63644(13) 0.4593(3) 0.52962(5) 0.048 Uiso 1 calc R . 
C24' C 0.57975(9) 0.41677(14) 0.56496(4) 0.0299(6) Uani 1 d G . 
H24B H 0.57087(13) 0.3364(2) 0.55819(6) 0.036 Uiso 1 calc R . 
C25' C 0.55376(8) 0.4623(2) 0.59203(4) 0.0261(6) Uani 1 d G . 
C26' C 0.59174(9) 0.38559(15) 0.66843(5) 0.0360(7) Uani 1 d G . 
H26B H 0.57379(9) 0.45421(15) 0.65868(5) 0.043 Uiso 1 calc R . 
C27' C 0.63205(10) 0.4023(2) 0.69321(5) 0.0478(9) Uani 1 d G . 
H27B H 0.64136(15) 0.4821(2) 0.70022(7) 0.057 Uiso 1 calc R . 
C28' C 0.65859(9) 0.3008(2) 0.70763(4) 0.0503(10) Uani 1 d G . 
H28B H 0.68585(13) 0.3121(3) 0.72439(6) 0.060 Uiso 1 calc R . 
C29' C 0.64482(9) 0.1827(2) 0.69727(5) 0.0445(9) Uani 1 d G . 
H29B H 0.66277(14) 0.1141(2) 0.70702(7) 0.053 Uiso 1 calc R . 
C30' C 0.60451(9) 0.16601(14) 0.67249(5) 0.0340(7) Uani 1 d G . 
H30B H 0.59520(14) 0.08613(15) 0.66548(7) 0.041 Uiso 1 calc R . 
C31' C 0.57797(8) 0.2675(2) 0.65807(4) 0.0267(6) Uani 1 d G . 
C32' C 0.61004(8) 0.1153(2) 0.59644(5) 0.0391(8) Uani 1 d G . 
H32B H 0.63829(8) 0.1591(2) 0.60865(5) 0.047 Uiso 1 calc R . 
C33' C 0.62968(9) 0.0300(2) 0.57458(6) 0.0592(12) Uani 1 d G . 
H33B H 0.67122(10) 0.0161(3) 0.57202(8) 0.071 Uiso 1 calc R . 
C34' C 0.58792(14) -0.0348(2) 0.55652(5) 0.0668(14) Uani 1 d G . 
H34B H 0.6012(2) -0.0926(3) 0.54174(7) 0.080 Uiso 1 calc R . 
C35' C 0.52650(12) -0.0143(2) 0.56030(5) 0.0593(12) Uani 1 d G . 
H35B H 0.4983(2) -0.0581(3) 0.54808(7) 0.071 Uiso 1 calc R . 
C36' C 0.50686(8) 0.0710(2) 0.58215(5) 0.0411(8) Uani 1 d G . 
H36B H 0.46532(7) 0.0849(3) 0.58471(7) 0.049 Uiso 1 calc R . 
C37' C 0.54862(8) 0.1358(2) 0.60022(4) 0.0276(6) Uani 1 d G . 
C38' C 0.47838(10) 0.0706(2) 0.69640(4) 0.0354(7) Uani 1 d G . 
H38B H 0.47377(10) 0.1452(2) 0.70722(4) 0.043 Uiso 1 calc R . 
C39' C 0.50533(11) -0.0297(2) 0.71118(4) 0.0451(9) Uani 1 d G . 
H39B H 0.5189(2) -0.0228(3) 0.73200(4) 0.054 Uiso 1 calc R . 
C40' C 0.51214(11) -0.1401(2) 0.69517(5) 0.0541(10) Uani 1 d G . 
H40B H 0.5304(2) -0.2079(2) 0.70516(7) 0.065 Uiso 1 calc R . 
C41' C 0.49202(12) -0.15026(14) 0.66438(5) 0.0547(10) Uani 1 d G . 
H41B H 0.4966(2) -0.2249(2) 0.65356(7) 0.066 Uiso 1 calc R . 
C42' C 0.46507(11) -0.0500(2) 0.64961(4) 0.0385(8) Uani 1 d G . 
H42B H 0.4515(2) -0.0569(2) 0.62879(4) 0.046 Uiso 1 calc R . 
C43' C 0.45825(9) 0.06038(15) 0.66561(4) 0.0276(6) Uani 1 d G . 
C44' C 0.29284(10) 0.1736(2) 0.72162(4) 0.0372(7) Uani 1 d G . 
H44B H 0.27928(10) 0.2534(2) 0.71676(4) 0.045 Uiso 1 calc R . 
C45' C 0.28442(11) 0.1260(2) 0.75141(4) 0.0459(9) Uani 1 d G . 
H45B H 0.2652(2) 0.1736(3) 0.76669(5) 0.055 Uiso 1 calc R . 
C46' C 0.30447(11) 0.0079(2) 0.75859(4) 0.0508(10) Uani 1 d G . 
H46B H 0.2988(2) -0.0243(3) 0.77874(4) 0.061 Uiso 1 calc R . 
C47' C 0.33292(11) -0.0625(2) 0.73599(5) 0.0476(9) Uani 1 d G . 
H47B H 0.3465(2) -0.1423(2) 0.74085(7) 0.057 Uiso 1 calc R . 
C48' C 0.34134(10) -0.0149(2) 0.70620(4) 0.0385(8) Uani 1 d G . 
H48B H 0.36059(14) -0.0625(2) 0.69092(5) 0.046 Uiso 1 calc R . 
C49' C 0.32130(9) 0.1031(2) 0.69902(3) 0.0295(7) Uani 1 d G . 
C50' C 0.25826(9) -0.0332(2) 0.64270(3) 0.0335(7) Uani 1 d G . 
H50B H 0.24848(9) -0.0401(2) 0.66395(3) 0.040 Uiso 1 calc R . 
C51' C 0.22953(8) -0.1077(2) 0.62070(5) 0.0388(8) Uani 1 d G . 
H51B H 0.20032(12) -0.1650(2) 0.62706(6) 0.047 Uiso 1 calc R . 
C52' C 0.24399(9) -0.0975(2) 0.58928(4) 0.0409(8) Uani 1 d G . 
H52B H 0.22456(13) -0.1479(3) 0.57440(5) 0.049 Uiso 1 calc R . 
C53' C 0.28717(10) -0.0129(2) 0.57986(3) 0.0424(8) Uani 1 d G . 
H53B H 0.29695(15) -0.0060(3) 0.55861(3) 0.051 Uiso 1 calc R . 
C54' C 0.31590(9) 0.0616(2) 0.60187(4) 0.0361(7) Uani 1 d G . 
H54B H 0.34511(12) 0.1189(2) 0.59550(6) 0.043 Uiso 1 calc R . 
C55' C 0.30145(8) 0.0515(2) 0.63329(4) 0.0287(6) Uani 1 d G . 
C56' C 0.22294(9) 0.2769(2) 0.64509(6) 0.0530(10) Uani 1 d G . 
H56B H 0.20997(9) 0.1980(2) 0.63899(6) 0.064 Uiso 1 calc R . 
C57' C 0.18372(8) 0.3765(2) 0.64269(7) 0.0661(13) Uani 1 d G . 
H57B H 0.14423(9) 0.3649(3) 0.63497(10) 0.079 Uiso 1 calc R . 
C58' C 0.20291(9) 0.4932(2) 0.65171(6) 0.0515(10) Uani 1 d G . 
H58B H 0.17639(12) 0.5605(2) 0.65009(9) 0.062 Uiso 1 calc R . 
C59' C 0.26131(10) 0.51035(15) 0.66312(6) 0.0438(8) Uani 1 d G . 
H59B H 0.27428(13) 0.5893(2) 0.66922(8) 0.053 Uiso 1 calc R . 
C60' C 0.30053(7) 0.4108(2) 0.66551(5) 0.0360(7) Uani 1 d G . 
H60B H 0.34003(8) 0.4224(3) 0.67323(8) 0.043 Uiso 1 calc R . 
C61' C 0.28135(8) 0.2941(2) 0.65650(5) 0.0298(7) Uani 1 d G . 
C71 C 0.5617(3) 0.1897(5) 0.7998(2) 0.090(2) Uani 1 d . . 
H71A H 0.5872(3) 0.2013(5) 0.8182(2) 0.136 Uiso 1 calc R . 
H71B H 0.5821(3) 0.1367(5) 0.7851(2) 0.136 Uiso 1 calc R . 
H71C H 0.5239(3) 0.1519(5) 0.8059(2) 0.136 Uiso 1 calc R . 
C72 C 0.5489(2) 0.3142(4) 0.78462(10) 0.0545(10) Uani 1 d . . 
H72A H 0.5294(2) 0.3676(4) 0.79994(10) 0.065 Uiso 1 calc R . 
H72B H 0.5874(2) 0.3524(4) 0.77911(10) 0.065 Uiso 1 calc R . 
C73 C 0.5097(2) 0.3077(4) 0.75592(10) 0.0503(9) Uani 1 d . . 
H73A H 0.4731(2) 0.2617(4) 0.76104(10) 0.060 Uiso 1 calc R . 
H73B H 0.5312(2) 0.2606(4) 0.73998(10) 0.060 Uiso 1 calc R . 
C74 C 0.4911(2) 0.4305(4) 0.74186(9) 0.0487(9) Uani 1 d . . 
H74A H 0.4673(2) 0.4757(4) 0.75723(9) 0.058 Uiso 1 calc R . 
H74B H 0.5275(2) 0.4788(4) 0.73775(9) 0.058 Uiso 1 calc R . 
C75 C 0.4548(2) 0.4199(4) 0.71197(9) 0.0483(9) Uani 1 d . . 
H75A H 0.4764(2) 0.3661(4) 0.69751(9) 0.058 Uiso 1 calc R . 
H75B H 0.4161(2) 0.3805(4) 0.71661(9) 0.058 Uiso 1 calc R . 
C76 C 0.4425(2) 0.5408(4) 0.69598(10) 0.0569(10) Uani 1 d . . 
H76A H 0.4806(2) 0.5858(4) 0.69417(10) 0.068 Uiso 1 calc R . 
H76B H 0.4274(2) 0.5244(4) 0.67477(10) 0.068 Uiso 1 calc R . 
C77 C 0.3979(2) 0.6209(4) 0.71251(11) 0.0633(11) Uani 1 d . . 
H77A H 0.3922(2) 0.6969(4) 0.70090(11) 0.095 Uiso 1 calc R . 
H77B H 0.4129(2) 0.6396(4) 0.73335(11) 0.095 Uiso 1 calc R . 
H77C H 0.3596(2) 0.5781(4) 0.71394(11) 0.095 Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Ni 0.0216(2) 0.0257(3) 0.0224(2) -0.0044(2) 0.0027(2) 0.0020(2) 
P1 0.0212(3) 0.0244(4) 0.0202(3) -0.0016(3) 0.0019(3) 0.0011(3) 
P2 0.0241(4) 0.0307(4) 0.0246(4) -0.0029(3) 0.0042(3) 0.0040(3) 
O 0.0235(10) 0.0327(11) 0.0327(11) -0.0107(9) 0.0034(8) 0.0016(9) 
C1 0.0287(15) 0.0220(14) 0.0224(14) 0.0000(11) 0.0063(11) 0.0002(12) 
C2 0.0234(14) 0.0230(14) 0.0240(14) -0.0017(11) 0.0008(11) 0.0028(11) 
C3 0.033(2) 0.028(2) 0.0268(15) -0.0057(12) 0.0044(12) -0.0022(13) 
C4 0.031(2) 0.042(2) 0.043(2) -0.017(2) 0.0103(14) -0.0097(15) 
C5 0.054(2) 0.069(3) 0.044(2) -0.011(2) 0.017(2) -0.033(2) 
C6 0.0237(14) 0.037(2) 0.0243(15) -0.0065(13) 0.0037(11) -0.0042(13) 
C7 0.047(2) 0.031(2) 0.027(2) -0.0046(13) -0.0034(13) -0.0066(14) 
C8 0.070(3) 0.042(2) 0.037(2) 0.000(2) -0.003(2) -0.019(2) 
C9 0.121(5) 0.041(2) 0.054(3) 0.009(2) -0.016(3) -0.017(3) 
C10 0.126(5) 0.038(2) 0.068(3) -0.001(2) -0.032(3) 0.013(3) 
C11 0.068(3) 0.047(2) 0.069(3) -0.017(2) -0.029(2) 0.017(2) 
C12 0.044(2) 0.030(2) 0.045(2) -0.0120(15) -0.0120(15) 0.0029(15) 
C13 0.024(2) 0.040(2) 0.048(2) -0.016(2) -0.0004(13) -0.0003(14) 
C14 0.035(2) 0.032(2) 0.0272(15) -0.0030(13) 0.0022(12) -0.0022(13) 
C15 0.040(2) 0.038(2) 0.030(2) -0.0041(14) 0.0000(13) -0.0107(15) 
C16 0.064(2) 0.032(2) 0.033(2) -0.0072(14) -0.002(2) -0.009(2) 
C17 0.067(3) 0.035(2) 0.037(2) -0.0132(15) -0.001(2) 0.010(2) 
C18 0.045(2) 0.044(2) 0.026(2) -0.0091(14) -0.0001(14) 0.009(2) 
C19 0.036(2) 0.030(2) 0.0194(14) -0.0008(12) 0.0002(12) -0.0007(13) 
C20 0.045(2) 0.033(2) 0.030(2) 0.0030(13) 0.0056(14) 0.0089(15) 
C21 0.056(2) 0.029(2) 0.045(2) 0.0005(15) -0.003(2) 0.015(2) 
C22 0.042(2) 0.042(2) 0.049(2) -0.015(2) 0.004(2) 0.017(2) 
C23 0.033(2) 0.047(2) 0.048(2) -0.020(2) 0.0078(15) 0.001(2) 
C24 0.031(2) 0.031(2) 0.035(2) -0.0132(13) 0.0066(13) -0.0017(13) 
C25 0.0252(14) 0.029(2) 0.0240(14) -0.0045(12) -0.0003(11) 0.0049(12) 
C26 0.035(2) 0.041(2) 0.030(2) 0.0040(14) -0.0013(13) 0.0039(14) 
C27 0.046(2) 0.054(2) 0.034(2) 0.011(2) -0.0013(15) 0.012(2) 
C28 0.037(2) 0.074(3) 0.031(2) 0.004(2) -0.0078(14) 0.011(2) 
C29 0.028(2) 0.065(2) 0.031(2) -0.010(2) -0.0029(13) -0.003(2) 
C30 0.026(2) 0.041(2) 0.030(2) -0.0049(14) 0.0028(12) 0.0011(13) 
C31 0.0214(14) 0.038(2) 0.0207(13) -0.0013(12) 0.0022(11) 0.0041(12) 
C32 0.031(2) 0.033(2) 0.034(2) 0.0041(13) 0.0015(13) -0.0016(13) 
C33 0.040(2) 0.046(2) 0.044(2) 0.006(2) 0.0107(15) -0.011(2) 
C34 0.061(2) 0.038(2) 0.030(2) 0.0060(15) 0.006(2) -0.013(2) 
C35 0.059(2) 0.046(2) 0.031(2) 0.013(2) -0.004(2) -0.003(2) 
C36 0.036(2) 0.044(2) 0.033(2) 0.0036(15) 0.0002(14) 0.0020(15) 
C37 0.0261(15) 0.0245(14) 0.0234(14) -0.0041(11) 0.0039(11) -0.0014(11) 
C38 0.035(2) 0.029(2) 0.029(2) -0.0017(13) 0.0003(12) 0.0055(13) 
C39 0.047(2) 0.042(2) 0.030(2) -0.0082(14) -0.0038(14) 0.006(2) 
C40 0.055(2) 0.032(2) 0.049(2) -0.018(2) -0.004(2) -0.007(2) 
C41 0.060(2) 0.031(2) 0.046(2) -0.002(2) 0.009(2) -0.008(2) 
C42 0.045(2) 0.030(2) 0.030(2) -0.0004(13) 0.0040(13) 0.0052(14) 
C43 0.0277(15) 0.0259(15) 0.0240(14) -0.0037(12) 0.0045(11) 0.0057(12) 
C44 0.046(2) 0.048(2) 0.030(2) -0.0037(15) 0.0044(14) 0.012(2) 
C45 0.063(2) 0.072(3) 0.031(2) -0.008(2) 0.003(2) 0.013(2) 
C46 0.067(3) 0.074(3) 0.040(2) -0.026(2) -0.003(2) 0.013(2) 
C47 0.056(2) 0.058(3) 0.058(3) -0.029(2) 0.008(2) -0.005(2) 
C48 0.044(2) 0.047(2) 0.046(2) -0.015(2) 0.014(2) -0.001(2) 
C49 0.026(2) 0.042(2) 0.031(2) -0.0101(14) 0.0060(12) 0.0056(14) 
C50 0.033(2) 0.034(2) 0.046(2) 0.0056(15) 0.0131(14) 0.0047(14) 
C51 0.036(2) 0.039(2) 0.068(2) 0.018(2) 0.011(2) 0.011(2) 
C52 0.053(2) 0.059(3) 0.055(2) 0.025(2) 0.006(2) 0.014(2) 
C53 0.072(3) 0.070(3) 0.038(2) 0.016(2) 0.011(2) 0.027(2) 
C54 0.053(2) 0.049(2) 0.036(2) 0.004(2) 0.010(2) 0.017(2) 
C55 0.029(2) 0.030(2) 0.033(2) 0.0016(13) 0.0054(12) 0.0011(13) 
C56 0.033(2) 0.036(2) 0.048(2) -0.002(2) 0.0014(14) 0.0025(14) 
C57 0.036(2) 0.053(2) 0.063(2) -0.004(2) -0.001(2) -0.008(2) 
C58 0.055(2) 0.042(2) 0.052(2) -0.001(2) 0.016(2) -0.016(2) 
C59 0.059(2) 0.042(2) 0.046(2) 0.015(2) 0.013(2) 0.000(2) 
C60 0.039(2) 0.043(2) 0.036(2) 0.0091(15) 0.0041(14) 0.003(2) 
C61 0.028(2) 0.036(2) 0.0243(14) -0.0008(13) 0.0045(12) 0.0027(13) 
Ni' 0.0219(2) 0.0238(3) 0.0219(2) 0.0032(2) 0.0028(2) 0.0003(2) 
P1' 0.0217(3) 0.0208(3) 0.0213(3) 0.0013(3) 0.0021(3) 0.0021(3) 
P2' 0.0231(4) 0.0305(4) 0.0230(4) 0.0018(3) 0.0031(3) -0.0007(3) 
O' 0.0245(10) 0.0310(11) 0.0286(10) 0.0065(9) 0.0037(8) 0.0028(8) 
C1' 0.0271(15) 0.0232(14) 0.0188(13) -0.0017(11) 0.0040(11) 0.0012(12) 
C2' 0.0274(15) 0.0189(14) 0.0232(14) 0.0016(11) 0.0027(11) 0.0004(11) 
C3' 0.032(2) 0.0250(15) 0.0233(14) 0.0017(12) 0.0028(12) 0.0053(12) 
C4' 0.040(2) 0.036(2) 0.028(2) 0.0065(13) 0.0048(13) 0.0141(14) 
C5' 0.068(3) 0.049(2) 0.033(2) -0.003(2) 0.003(2) 0.030(2) 
C6' 0.0261(15) 0.031(2) 0.0244(15) 0.0031(12) 0.0032(11) 0.0038(12) 
C7' 0.041(2) 0.029(2) 0.0179(14) 0.0058(12) 0.0027(12) 0.0030(13) 
C8' 0.058(2) 0.033(2) 0.027(2) 0.0014(13) 0.0113(14) 0.001(2) 
C9' 0.088(3) 0.035(2) 0.032(2) -0.0040(15) 0.012(2) -0.015(2) 
C10' 0.059(2) 0.061(3) 0.038(2) 0.004(2) 0.000(2) -0.023(2) 
C11' 0.041(2) 0.053(2) 0.038(2) 0.011(2) -0.0016(15) -0.008(2) 
C12' 0.031(2) 0.042(2) 0.0257(15) 0.0107(13) -0.0011(12) -0.0015(14) 
C13' 0.029(2) 0.040(2) 0.033(2) 0.0084(14) 0.0052(13) 0.0110(14) 
C14' 0.047(2) 0.032(2) 0.0233(15) 0.0027(13) -0.0025(13) 0.0090(14) 
C15' 0.059(2) 0.040(2) 0.029(2) 0.0049(15) 0.0000(15) 0.018(2) 
C16' 0.095(3) 0.029(2) 0.029(2) 0.0080(14) 0.000(2) 0.014(2) 
C17' 0.080(3) 0.034(2) 0.034(2) 0.008(2) 0.003(2) -0.006(2) 
C18' 0.048(2) 0.037(2) 0.030(2) 0.0041(14) 0.0026(14) -0.007(2) 
C19' 0.038(2) 0.028(2) 0.0201(14) 0.0031(12) -0.0014(12) -0.0004(13) 
C20' 0.042(2) 0.030(2) 0.037(2) 0.0035(14) -0.0011(14) -0.0045(14) 
C21' 0.056(2) 0.029(2) 0.064(2) 0.009(2) -0.004(2) -0.016(2) 
C22' 0.040(2) 0.048(2) 0.057(2) 0.023(2) 0.004(2) -0.011(2) 
C23' 0.031(2) 0.052(2) 0.036(2) 0.012(2) 0.0047(13) -0.002(2) 
C24' 0.0259(15) 0.032(2) 0.031(2) 0.0043(13) 0.0025(12) -0.0004(12) 
C25' 0.0255(15) 0.0264(15) 0.0264(15) 0.0056(12) -0.0025(11) -0.0028(12) 
C26' 0.035(2) 0.039(2) 0.034(2) -0.0015(14) -0.0002(13) -0.0034(14) 
C27' 0.044(2) 0.059(2) 0.040(2) -0.010(2) -0.004(2) -0.010(2) 
C28' 0.035(2) 0.083(3) 0.033(2) 0.002(2) -0.0077(14) -0.004(2) 
C29' 0.033(2) 0.067(3) 0.034(2) 0.012(2) -0.0012(14) 0.009(2) 
C30' 0.029(2) 0.042(2) 0.031(2) 0.0065(14) 0.0026(13) 0.0052(14) 
C31' 0.0200(14) 0.037(2) 0.0232(14) 0.0018(12) 0.0034(11) 0.0008(12) 
C32' 0.044(2) 0.042(2) 0.031(2) 0.0047(14) 0.0093(14) 0.015(2) 
C33' 0.079(3) 0.058(3) 0.041(2) 0.010(2) 0.024(2) 0.039(2) 
C34' 0.132(5) 0.034(2) 0.035(2) 0.006(2) 0.030(2) 0.028(2) 
C35' 0.112(4) 0.034(2) 0.032(2) -0.006(2) 0.010(2) -0.018(2) 
C36' 0.060(2) 0.035(2) 0.029(2) -0.0010(14) 0.0078(15) -0.008(2) 
C37' 0.039(2) 0.0194(14) 0.0246(14) 0.0038(11) 0.0091(12) 0.0042(12) 
C38' 0.039(2) 0.033(2) 0.034(2) 0.0050(14) -0.0008(13) -0.0035(14) 
C39' 0.045(2) 0.047(2) 0.044(2) 0.021(2) -0.007(2) -0.008(2) 
C40' 0.054(2) 0.040(2) 0.069(3) 0.028(2) 0.016(2) 0.012(2) 
C41' 0.081(3) 0.030(2) 0.054(2) 0.011(2) 0.025(2) 0.011(2) 
C42' 0.053(2) 0.026(2) 0.036(2) 0.0008(14) 0.0109(15) -0.0039(15) 
C43' 0.0257(15) 0.027(2) 0.031(2) 0.0040(12) 0.0076(12) -0.0034(12) 
C44' 0.033(2) 0.048(2) 0.030(2) -0.0038(15) 0.0065(13) -0.0036(15) 
C45' 0.050(2) 0.061(2) 0.026(2) -0.006(2) 0.0093(14) -0.009(2) 
C46' 0.056(2) 0.071(3) 0.025(2) 0.009(2) 0.005(2) -0.011(2) 
C47' 0.048(2) 0.056(2) 0.039(2) 0.016(2) 0.008(2) 0.000(2) 
C48' 0.037(2) 0.042(2) 0.036(2) 0.0085(15) 0.0087(14) 0.0015(15) 
C49' 0.0236(15) 0.039(2) 0.0256(15) 0.0032(13) 0.0019(11) -0.0046(13) 
C50' 0.028(2) 0.035(2) 0.038(2) -0.0007(14) 0.0086(13) -0.0002(13) 
C51' 0.027(2) 0.031(2) 0.059(2) -0.005(2) 0.0026(14) -0.0049(13) 
C52' 0.042(2) 0.035(2) 0.046(2) -0.011(2) -0.0076(15) 0.0014(15) 
C53' 0.053(2) 0.043(2) 0.031(2) -0.0023(15) 0.0022(15) -0.002(2) 
C54' 0.039(2) 0.039(2) 0.031(2) -0.0003(14) 0.0013(13) -0.0028(14) 
C55' 0.0251(15) 0.032(2) 0.029(2) 0.0000(12) 0.0017(12) 0.0016(12) 
C56' 0.036(2) 0.042(2) 0.081(3) 0.001(2) -0.014(2) 0.004(2) 
C57' 0.046(2) 0.053(3) 0.099(4) -0.005(2) -0.025(2) 0.014(2) 
C58' 0.052(2) 0.048(2) 0.054(2) 0.004(2) -0.003(2) 0.022(2) 
C59' 0.054(2) 0.037(2) 0.041(2) -0.006(2) 0.016(2) 0.005(2) 
C60' 0.029(2) 0.042(2) 0.037(2) -0.0073(15) 0.0062(13) 0.0019(14) 
C61' 0.0261(15) 0.036(2) 0.0277(15) 0.0019(13) 0.0045(12) 0.0014(13) 
C71 0.093(4) 0.063(3) 0.115(5) 0.002(3) -0.030(3) -0.009(3) 
C72 0.057(2) 0.049(2) 0.058(2) -0.001(2) -0.003(2) -0.006(2) 
C73 0.047(2) 0.044(2) 0.060(2) -0.018(2) 0.003(2) -0.002(2) 
C74 0.050(2) 0.049(2) 0.048(2) -0.012(2) 0.004(2) -0.008(2) 
C75 0.047(2) 0.052(2) 0.046(2) -0.007(2) 0.001(2) -0.006(2) 
C76 0.060(2) 0.050(2) 0.060(2) -0.009(2) 0.005(2) -0.010(2) 
C77 0.070(3) 0.052(2) 0.067(3) -0.013(2) -0.009(2) 0.002(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 
Ni O 1.901(2) . ? 
Ni C43 1.9213(14) . ? 
Ni P1 2.1649(8) . ? 
Ni P2 2.2124(9) . ? 
P1 C2 1.784(3) . ? 
P1 C31 1.8295(14) . ? 
P1 C37 1.8382(15) . ? 
P2 C55 1.817(2) . ? 
P2 C49 1.833(2) . ? 
P2 C61 1.838(2) . ? 
O C1 1.309(4) . ? 
C1 C2 1.374(4) . ? 
C1 C3 1.526(4) . ? 
C2 C25 1.509(3) . ? 
C3 C4 1.550(4) . ? 
C3 C6 1.576(4) . ? 
C4 C5 1.530(5) . ? 
C4 C13 1.565(5) . ? 
C6 C7 1.500(5) . ? 
C6 C19 1.506(4) . ? 
C7 C12 1.392(5) . ? 
C7 C8 1.399(5) . ? 
C8 C9 1.374(7) . ? 
C9 C10 1.358(8) . ? 
C10 C11 1.403(8) . ? 
C11 C12 1.391(5) . ? 
C12 C13 1.506(5) . ? 
C13 C14 1.515(5) . ? 
C14 C15 1.377(5) . ? 
C14 C19 1.397(5) . ? 
C15 C16 1.397(5) . ? 
C16 C17 1.365(6) . ? 
C17 C18 1.392(5) . ? 
C18 C19 1.382(5) . ? 
C20 C21 1.39 . ? 
C20 C25 1.39 . ? 
C21 C22 1.39 . ? 
C22 C23 1.39 . ? 
C23 C24 1.39 . ? 
C24 C25 1.39 . ? 
C26 C27 1.39 . ? 
C26 C31 1.39 . ? 
C27 C28 1.39 . ? 
C28 C29 1.39 . ? 
C29 C30 1.39 . ? 
C30 C31 1.39 . ? 
C32 C33 1.39 . ? 
C32 C37 1.39 . ? 
C33 C34 1.39 . ? 
C34 C35 1.39 . ? 
C35 C36 1.39 . ? 
C36 C37 1.39 . ? 
C38 C39 1.39 . ? 
C38 C43 1.39 . ? 
C39 C40 1.39 . ? 
C40 C41 1.39 . ? 
C41 C42 1.39 . ? 
C42 C43 1.39 . ? 
C44 C45 1.39 . ? 
C44 C49 1.39 . ? 
C45 C46 1.39 . ? 
C46 C47 1.39 . ? 
C47 C48 1.39 . ? 
C48 C49 1.39 . ? 
C50 C51 1.39 . ? 
C50 C55 1.39 . ? 
C51 C52 1.39 . ? 
C52 C53 1.39 . ? 
C53 C54 1.39 . ? 
C54 C55 1.39 . ? 
C56 C57 1.39 . ? 
C56 C61 1.39 . ? 
C57 C58 1.39 . ? 
C58 C59 1.39 . ? 
C59 C60 1.39 . ? 
C60 C61 1.39 . ? 
Ni' O' 1.906(2) . ? 
Ni' C43' 1.9283(14) . ? 
Ni' P1' 2.1744(8) . ? 
Ni' P2' 2.2234(9) . ? 
P1' C2' 1.775(3) . ? 
P1' C31' 1.8273(15) . ? 
P1' C37' 1.828(2) . ? 
P2' C55' 1.823(2) . ? 
P2' C49' 1.8402(15) . ? 
P2' C61' 1.842(2) . ? 
O' C1' 1.308(4) . ? 
C1' C2' 1.368(4) . ? 
C1' C3' 1.525(4) . ? 
C2' C25' 1.514(3) . ? 
C3' C4' 1.549(4) . ? 
C3' C6' 1.576(4) . ? 
C4' C5' 1.528(5) . ? 
C4' C13' 1.560(4) . ? 
C6' C7' 1.503(4) . ? 
C6' C19' 1.506(4) . ? 
C7' C8' 1.380(5) . ? 
C7' C12' 1.406(5) . ? 
C8' C9' 1.405(6) . ? 
C9' C10' 1.376(6) . ? 
C10' C11' 1.378(6) . ? 
C11' C12' 1.372(5) . ? 
C12' C13' 1.501(5) . ? 
C13' C14' 1.510(5) . ? 
C14' C15' 1.392(5) . ? 
C14' C19' 1.393(5) . ? 
C15' C16' 1.388(6) . ? 
C16' C17' 1.372(6) . ? 
C17' C18' 1.392(5) . ? 
C18' C19' 1.387(5) . ? 
C20' C21' 1.39 . ? 
C20' C25' 1.39 . ? 
C21' C22' 1.39 . ? 
C22' C23' 1.39 . ? 
C23' C24' 1.39 . ? 
C24' C25' 1.39 . ? 
C26' C27' 1.39 . ? 
C26' C31' 1.39 . ? 
C27' C28' 1.39 . ? 
C28' C29' 1.39 . ? 
C29' C30' 1.39 . ? 
C30' C31' 1.39 . ? 
C32' C33' 1.39 . ? 
C32' C37' 1.39 . ? 
C33' C34' 1.39 . ? 
C34' C35' 1.39 . ? 
C35' C36' 1.39 . ? 
C36' C37' 1.39 . ? 
C38' C39' 1.39 . ? 
C38' C43' 1.39 . ? 
C39' C40' 1.39 . ? 
C40' C41' 1.39 . ? 
C41' C42' 1.39 . ? 
C42' C43' 1.39 . ? 
C44' C45' 1.39 . ? 
C44' C49' 1.39 . ? 
C45' C46' 1.39 . ? 
C46' C47' 1.39 . ? 
C47' C48' 1.39 . ? 
C48' C49' 1.39 . ? 
C50' C51' 1.39 . ? 
C50' C55' 1.39 . ? 
C51' C52' 1.39 . ? 
C52' C53' 1.39 . ? 
C53' C54' 1.39 . ? 
C54' C55' 1.39 . ? 
C56' C57' 1.39 . ? 
C56' C61' 1.39 . ? 
C57' C58' 1.39 . ? 
C58' C59' 1.39 . ? 
C59' C60' 1.39 . ? 
C60' C61' 1.39 . ? 
C71 C72 1.525(7) . ? 
C72 C73 1.497(6) . ? 
C73 C74 1.518(6) . ? 
C74 C75 1.508(5) . ? 
C75 C76 1.503(6) . ? 
C76 C77 1.501(6) . ? 

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 
O Ni C43 176.44(9) . . ? 
O Ni P1 85.74(6) . . ? 
C43 Ni P1 91.22(7) . . ? 
O Ni P2 90.04(6) . . ? 
C43 Ni P2 93.03(7) . . ? 
P1 Ni P2 175.65(4) . . ? 
C2 P1 C31 110.56(11) . . ? 
C2 P1 C37 108.45(12) . . ? 
C31 P1 C37 105.39(9) . . ? 
C2 P1 Ni 99.80(9) . . ? 
C31 P1 Ni 118.05(7) . . ? 
C37 P1 Ni 114.30(7) . . ? 
C55 P2 C49 105.43(10) . . ? 
C55 P2 C61 103.86(10) . . ? 
C49 P2 C61 104.70(10) . . ? 
C55 P2 Ni 110.35(7) . . ? 
C49 P2 Ni 118.60(8) . . ? 
C61 P2 Ni 112.64(7) . . ? 
C1 O Ni 119.7(2) . . ? 
O C1 C2 122.6(3) . . ? 
O C1 C3 115.4(2) . . ? 
C2 C1 C3 121.9(3) . . ? 
C1 C2 C25 124.3(2) . . ? 
C1 C2 P1 110.6(2) . . ? 
C25 C2 P1 125.0(2) . . ? 
C1 C3 C4 115.1(2) . . ? 
C1 C3 C6 111.4(2) . . ? 
C4 C3 C6 108.6(2) . . ? 
C5 C4 C3 110.7(3) . . ? 
C5 C4 C13 111.3(3) . . ? 
C3 C4 C13 109.4(3) . . ? 
C7 C6 C19 108.3(2) . . ? 
C7 C6 C3 107.7(2) . . ? 
C19 C6 C3 105.0(2) . . ? 
C12 C7 C8 119.9(3) . . ? 
C12 C7 C6 113.6(3) . . ? 
C8 C7 C6 126.5(3) . . ? 
C9 C8 C7 119.7(4) . . ? 
C10 C9 C8 120.4(4) . . ? 
C9 C10 C11 121.6(4) . . ? 
C12 C11 C10 118.3(4) . . ? 
C11 C12 C7 120.1(4) . . ? 
C11 C12 C13 127.2(4) . . ? 
C7 C12 C13 112.6(3) . . ? 
C12 C13 C14 107.5(3) . . ? 
C12 C13 C4 107.4(3) . . ? 
C14 C13 C4 106.9(3) . . ? 
C15 C14 C19 120.4(3) . . ? 
C15 C14 C13 127.2(3) . . ? 
C19 C14 C13 112.3(3) . . ? 
C14 C15 C16 119.1(3) . . ? 
C17 C16 C15 120.4(3) . . ? 
C16 C17 C18 121.0(3) . . ? 
C19 C18 C17 119.0(3) . . ? 
C18 C19 C14 120.1(3) . . ? 
C18 C19 C6 126.2(3) . . ? 
C14 C19 C6 113.6(3) . . ? 
C21 C20 C25 120.0 . . ? 
C22 C21 C20 120.0 . . ? 
C21 C22 C23 120.0 . . ? 
C24 C23 C22 120.0 . . ? 
C25 C24 C23 120.0 . . ? 
C24 C25 C20 120.0 . . ? 
C24 C25 C2 121.1(2) . . ? 
C20 C25 C2 118.8(2) . . ? 
C27 C26 C31 120.0 . . ? 
C28 C27 C26 120.0 . . ? 
C27 C28 C29 120.0 . . ? 
C28 C29 C30 120.0 . . ? 
C31 C30 C29 120.0 . . ? 
C30 C31 C26 120.0 . . ? 
C30 C31 P1 119.32(10) . . ? 
C26 C31 P1 120.45(10) . . ? 
C33 C32 C37 120.0 . . ? 
C34 C33 C32 120.0 . . ? 
C35 C34 C33 120.0 . . ? 
C34 C35 C36 120.0 . . ? 
C35 C36 C37 120.0 . . ? 
C36 C37 C32 120.0 . . ? 
C36 C37 P1 117.10(10) . . ? 
C32 C37 P1 122.75(10) . . ? 
C39 C38 C43 120.0 . . ? 
C38 C39 C40 120.0 . . ? 
C39 C40 C41 120.0 . . ? 
C42 C41 C40 120.0 . . ? 
C41 C42 C43 120.0 . . ? 
C42 C43 C38 120.0 . . ? 
C42 C43 Ni 121.14(10) . . ? 
C38 C43 Ni 118.76(10) . . ? 
C45 C44 C49 120.0 . . ? 
C44 C45 C46 120.0 . . ? 
C45 C46 C47 120.0 . . ? 
C48 C47 C46 120.0 . . ? 
C47 C48 C49 120.0 . . ? 
C48 C49 C44 120.0 . . ? 
C48 C49 P2 118.93(12) . . ? 
C44 C49 P2 120.85(12) . . ? 
C51 C50 C55 120.0 . . ? 
C50 C51 C52 120.0 . . ? 
C53 C52 C51 120.0 . . ? 
C54 C53 C52 120.0 . . ? 
C53 C54 C55 120.0 . . ? 
C54 C55 C50 120.0 . . ? 
C54 C55 P2 116.24(11) . . ? 
C50 C55 P2 123.69(11) . . ? 
C57 C56 C61 120.0 . . ? 
C56 C57 C58 120.0 . . ? 
C57 C58 C59 120.0 . . ? 
C60 C59 C58 120.0 . . ? 
C61 C60 C59 120.0 . . ? 
C60 C61 C56 120.0 . . ? 
C60 C61 P2 118.11(11) . . ? 
C56 C61 P2 121.89(11) . . ? 
O' Ni' C43' 175.33(9) . . ? 
O' Ni' P1' 85.43(6) . . ? 
C43' Ni' P1' 90.33(7) . . ? 
O' Ni' P2' 93.27(6) . . ? 
C43' Ni' P2' 90.90(7) . . ? 
P1' Ni' P2' 177.76(3) . . ? 
C2' P1' C31' 109.52(11) . . ? 
C2' P1' C37' 108.33(12) . . ? 
C31' P1' C37' 106.27(9) . . ? 
C2' P1' Ni' 100.59(10) . . ? 
C31' P1' Ni' 116.95(7) . . ? 
C37' P1' Ni' 114.80(7) . . ? 
C55' P2' C49' 104.47(10) . . ? 
C55' P2' C61' 102.21(10) . . ? 
C49' P2' C61' 103.44(10) . . ? 
C55' P2' Ni' 109.46(7) . . ? 
C49' P2' Ni' 119.98(8) . . ? 
C61' P2' Ni' 115.36(8) . . ? 
C1' O' Ni' 119.5(2) . . ? 
O' C1' C2' 123.5(3) . . ? 
O' C1' C3' 116.3(2) . . ? 
C2' C1' C3' 120.1(3) . . ? 
C1' C2' C25' 124.2(2) . . ? 
C1' C2' P1' 110.5(2) . . ? 
C25' C2' P1' 125.0(2) . . ? 
C1' C3' C4' 114.7(2) . . ? 
C1' C3' C6' 110.6(2) . . ? 
C4' C3' C6' 109.2(2) . . ? 
C5' C4' C3' 110.7(3) . . ? 
C5' C4' C13' 113.0(3) . . ? 
C3' C4' C13' 109.4(2) . . ? 
C7' C6' C19' 107.9(2) . . ? 
C7' C6' C3' 107.1(2) . . ? 
C19' C6' C3' 105.3(2) . . ? 
C8' C7' C12' 120.3(3) . . ? 
C8' C7' C6' 126.6(3) . . ? 
C12' C7' C6' 113.1(3) . . ? 
C7' C8' C9' 118.9(4) . . ? 
C10' C9' C8' 120.2(4) . . ? 
C9' C10' C11' 120.6(4) . . ? 
C12' C11' C10' 120.2(4) . . ? 
C11' C12' C7' 119.8(3) . . ? 
C11' C12' C13' 127.0(3) . . ? 
C7' C12' C13' 113.2(3) . . ? 
C12' C13' C14' 106.5(3) . . ? 
C12' C13' C4' 106.7(2) . . ? 
C14' C13' C4' 107.9(3) . . ? 
C15' C14' C19' 119.8(3) . . ? 
C15' C14' C13' 127.1(3) . . ? 
C19' C14' C13' 113.1(3) . . ? 
C16' C15' C14' 119.3(4) . . ? 
C17' C16' C15' 120.7(3) . . ? 
C16' C17' C18' 120.6(3) . . ? 
C19' C18' C17' 119.1(3) . . ? 
C18' C19' C14' 120.5(3) . . ? 
C18' C19' C6' 126.1(3) . . ? 
C14' C19' C6' 113.4(3) . . ? 
C21' C20' C25' 120.0 . . ? 
C20' C21' C22' 120.0 . . ? 
C23' C22' C21' 120.0 . . ? 
C22' C23' C24' 120.0 . . ? 
C25' C24' C23' 120.0 . . ? 
C24' C25' C20' 120.0 . . ? 
C24' C25' C2' 120.0(2) . . ? 
C20' C25' C2' 119.7(2) . . ? 
C27' C26' C31' 120.0 . . ? 
C26' C27' C28' 120.0 . . ? 
C27' C28' C29' 120.0 . . ? 
C30' C29' C28' 120.0 . . ? 
C29' C30' C31' 120.0 . . ? 
C30' C31' C26' 120.0 . . ? 
C30' C31' P1' 120.39(11) . . ? 
C26' C31' P1' 119.29(11) . . ? 
C33' C32' C37' 120.0 . . ? 
C32' C33' C34' 120.0 . . ? 
C33' C34' C35' 120.0 . . ? 
C34' C35' C36' 120.0 . . ? 
C37' C36' C35' 120.0 . . ? 
C36' C37' C32' 120.0 . . ? 
C36' C37' P1' 117.19(11) . . ? 
C32' C37' P1' 122.81(11) . . ? 
C39' C38' C43' 120.0 . . ? 
C38' C39' C40' 120.0 . . ? 
C41' C40' C39' 120.0 . . ? 
C40' C41' C42' 120.0 . . ? 
C41' C42' C43' 120.0 . . ? 
C42' C43' C38' 120.0 . . ? 
C42' C43' Ni' 121.26(10) . . ? 
C38' C43' Ni' 118.45(10) . . ? 
C45' C44' C49' 120.0 . . ? 
C46' C45' C44' 120.0 . . ? 
C45' C46' C47' 120.0 . . ? 
C48' C47' C46' 120.0 . . ? 
C47' C48' C49' 120.0 . . ? 
C48' C49' C44' 120.0 . . ? 
C48' C49' P2' 118.88(11) . . ? 
C44' C49' P2' 121.10(11) . . ? 
C51' C50' C55' 120.0 . . ? 
C50' C51' C52' 120.0 . . ? 
C53' C52' C51' 120.0 . . ? 
C52' C53' C54' 120.0 . . ? 
C55' C54' C53' 120.0 . . ? 
C54' C55' C50' 120.0 . . ? 
C54' C55' P2' 116.65(10) . . ? 
C50' C55' P2' 122.97(10) . . ? 
C57' C56' C61' 120.0 . . ? 
C58' C57' C56' 120.0 . . ? 
C57' C58' C59' 120.0 . . ? 
C60' C59' C58' 120.0 . . ? 
C61' C60' C59' 120.0 . . ? 
C60' C61' C56' 120.0 . . ? 
C60' C61' P2' 118.64(11) . . ? 
C56' C61' P2' 121.36(11) . . ? 
C73 C72 C71 114.3(4) . . ? 
C72 C73 C74 115.9(3) . . ? 
C75 C74 C73 114.2(3) . . ? 
C76 C75 C74 114.3(3) . . ? 
C77 C76 C75 114.1(4) . . ? 

_refine_diff_density_max    0.521 
_refine_diff_density_min   -0.533 
_refine_diff_density_rms    0.060