Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Guo-Xin Jin'
_publ_contact_author_address     
;
Fudan University
Shanghai
200433
CHINA
;

_publ_contact_author_email       GXJIN@FUDAN.EDU.CN

_publ_section_title              
;
Polymerization of Methyl Methacrylate Catalyzed by
Nickel Complexes with Hydroxyindanimine Ligands
;
loop_
_publ_author_name
'Guo-Xin Jin'
'Guangrong Tang'

data_f60609e
_database_code_depnum_ccdc_archive 'CCDC 633235'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H96 N6 Ni3 O6'
_chemical_formula_weight         1677.98

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(1)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   22.826(4)
_cell_length_b                   22.826(4)
_cell_length_c                   17.511(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7901(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    936
_cell_measurement_theta_min      2.366
_cell_measurement_theta_max      15.508

_exptl_crystal_description       ?
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2646
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5.81
_diffrn_reflns_number            33593
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9289
_reflns_number_gt                4391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_restrained_S_all      0.818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.46070(5) 1.1667 0.0498(3) Uani 1 2 d S . .
Ni2 Ni 0.93677(4) 0.43387(4) 1.02207(4) 0.0530(2) Uani 1 1 d . . .
O1 O 0.90120(19) 0.4204(2) 1.13226(19) 0.0508(11) Uani 1 1 d . . .
O2 O 1.01135(18) 0.5200(2) 1.0734(2) 0.0511(11) Uani 1 1 d . . .
O3 O 0.9934(2) 0.3986(2) 1.0767(2) 0.0559(12) Uani 1 1 d . . .
N1 N 0.8594(3) 0.3348(3) 0.9935(3) 0.0584(15) Uani 1 1 d . . .
N2 N 0.8868(3) 0.4878(3) 0.9908(3) 0.0548(14) Uani 1 1 d . . .
N3 N 0.9940(3) 0.4528(3) 0.9213(3) 0.0642(15) Uani 1 1 d . . .
C1 C 0.8486(3) 0.3668(3) 1.1627(4) 0.0496(17) Uani 1 1 d . . .
C2 C 0.8317(3) 0.3651(3) 1.2396(3) 0.0459(16) Uani 1 1 d . . .
H2 H 0.8571 0.4031 1.2697 0.055 Uiso 1 1 calc R . .
C3 C 0.7800(4) 0.3102(4) 1.2712(4) 0.0603(18) Uani 1 1 d . . .
H3 H 0.7715 0.3113 1.3230 0.072 Uiso 1 1 calc R . .
C4 C 0.7378(4) 0.2509(4) 1.2299(4) 0.0611(19) Uani 1 1 d . . .
C5 C 0.7521(3) 0.2505(4) 1.1538(4) 0.0585(18) Uani 1 1 d . . .
C6 C 0.8074(3) 0.3086(3) 1.1200(4) 0.0526(17) Uani 1 1 d . . .
C7 C 0.8149(3) 0.2938(3) 1.0413(4) 0.0591(19) Uani 1 1 d . . .
C8 C 0.7632(4) 0.2206(4) 1.0259(5) 0.100(3) Uani 1 1 d . . .
H8A H 0.7855 0.1945 1.0165 0.120 Uiso 1 1 calc R . .
H8B H 0.7360 0.2169 0.9816 0.120 Uiso 1 1 calc R . .
C9 C 0.7189(4) 0.1949(4) 1.0979(4) 0.072(2) Uani 1 1 d . . .
H9 H 0.7156 0.1530 1.1170 0.087 Uiso 1 1 calc R . .
C10 C 0.6794(4) 0.1897(4) 1.2682(4) 0.085(2) Uani 1 1 d . . .
H10A H 0.6380 0.1899 1.2588 0.128 Uiso 1 1 calc R . .
H10B H 0.6874 0.1916 1.3222 0.128 Uiso 1 1 calc R . .
H10C H 0.6760 0.1491 1.2477 0.128 Uiso 1 1 calc R . .
C11 C 0.6529(6) 0.1853(5) 1.0778(6) 0.159(5) Uani 1 1 d . . .
H11A H 0.6219 0.1634 1.1191 0.239 Uiso 1 1 calc R . .
H11B H 0.6365 0.1578 1.0328 0.239 Uiso 1 1 calc R . .
H11C H 0.6568 0.2285 1.0682 0.239 Uiso 1 1 calc R . .
C12 C 0.8569(4) 0.3063(4) 0.9193(4) 0.072(2) Uani 1 1 d . . .
C13 C 0.8126(4) 0.3031(4) 0.8654(5) 0.088(3) Uani 1 1 d . . .
H13 H 0.7833 0.3191 0.8766 0.106 Uiso 1 1 calc R . .
C14 C 0.8106(5) 0.2754(5) 0.7924(5) 0.113(3) Uani 1 1 d . . .
H14 H 0.7796 0.2718 0.7557 0.136 Uiso 1 1 calc R . .
C15 C 0.8554(5) 0.2545(5) 0.7780(5) 0.121(4) Uani 1 1 d . . .
H15 H 0.8554 0.2373 0.7298 0.145 Uiso 1 1 calc R . .
C16 C 0.8993(5) 0.2572(5) 0.8293(6) 0.116(3) Uani 1 1 d . . .
H16 H 0.9290 0.2417 0.8175 0.140 Uiso 1 1 calc R . .
C17 C 0.9003(4) 0.2844(4) 0.9029(4) 0.088(3) Uani 1 1 d . . .
H17 H 0.9310 0.2869 0.9397 0.106 Uiso 1 1 calc R . .
C18 C 1.0202(3) 0.5809(4) 1.0734(3) 0.0492(17) Uani 1 1 d . . .
C19 C 1.0774(3) 0.6350(4) 1.1091(3) 0.0588(18) Uani 1 1 d . . .
H19 H 1.1088 0.6269 1.1338 0.071 Uiso 1 1 calc R . .
C20 C 1.0868(4) 0.6995(4) 1.1071(4) 0.066(2) Uani 1 1 d . . .
H20 H 1.1248 0.7338 1.1312 0.079 Uiso 1 1 calc R . .
C21 C 1.0434(4) 0.7162(4) 1.0718(4) 0.076(2) Uani 1 1 d . . .
C22 C 0.9876(4) 0.6638(5) 1.0378(4) 0.075(2) Uani 1 1 d . . .
C23 C 0.9758(3) 0.5965(4) 1.0374(3) 0.0556(17) Uani 1 1 d . . .
C24 C 0.9118(4) 0.5509(4) 1.0017(4) 0.0615(19) Uani 1 1 d . . .
C25 C 0.8785(4) 0.5914(4) 0.9814(4) 0.089(2) Uani 1 1 d . . .
H25A H 0.8371 0.5754 1.0106 0.107 Uiso 1 1 calc R . .
H25B H 0.8670 0.5861 0.9276 0.107 Uiso 1 1 calc R . .
C26 C 0.9284(4) 0.6675(4) 0.9999(5) 0.102(3) Uani 1 1 d . . .
H26 H 0.9076 0.6835 1.0373 0.122 Uiso 1 1 calc R . .
C27 C 1.0588(5) 0.7896(4) 1.0730(5) 0.136(4) Uani 1 1 d . . .
H27A H 1.0842 0.8127 1.0283 0.205 Uiso 1 1 calc R . .
H27B H 1.0847 0.8118 1.1178 0.205 Uiso 1 1 calc R . .
H27C H 1.0172 0.7904 1.0737 0.205 Uiso 1 1 calc R . .
C28 C 0.9501(6) 0.7129(6) 0.9314(7) 0.206(7) Uani 1 1 d . . .
H28A H 0.9890 0.7556 0.9441 0.308 Uiso 1 1 calc R . .
H28B H 0.9138 0.7200 0.9155 0.308 Uiso 1 1 calc R . .
H28C H 0.9613 0.6922 0.8905 0.308 Uiso 1 1 calc R . .
C29 C 0.8208(3) 0.4523(4) 0.9573(4) 0.0613(19) Uani 1 1 d . . .
C30 C 0.8133(4) 0.4583(4) 0.8796(4) 0.080(2) Uani 1 1 d . . .
H30 H 0.8503 0.4870 0.8496 0.096 Uiso 1 1 calc R . .
C31 C 0.7490(5) 0.4204(5) 0.8474(4) 0.097(3) Uani 1 1 d . . .
H31 H 0.7432 0.4235 0.7952 0.117 Uiso 1 1 calc R . .
C32 C 0.6952(4) 0.3793(5) 0.8911(6) 0.104(3) Uani 1 1 d . . .
H32 H 0.6524 0.3552 0.8694 0.125 Uiso 1 1 calc R . .
C33 C 0.7039(4) 0.3730(4) 0.9691(5) 0.095(3) Uani 1 1 d . . .
H33 H 0.6669 0.3437 0.9988 0.114 Uiso 1 1 calc R . .
C34 C 0.7654(4) 0.4093(4) 1.0018(4) 0.068(2) Uani 1 1 d . . .
H34 H 0.7707 0.4054 1.0538 0.081 Uiso 1 1 calc R . .
C35 C 1.0406(4) 0.3890(3) 1.0461(4) 0.063(2) Uani 1 1 d . . .
C36 C 1.0740(4) 0.3624(4) 1.0887(4) 0.076(2) Uani 1 1 d . . .
H36 H 1.0622 0.3501 1.1394 0.092 Uiso 1 1 calc R . .
C37 C 1.1257(4) 0.3543(4) 1.0546(6) 0.093(3) Uani 1 1 d . . .
H37 H 1.1495 0.3399 1.0851 0.112 Uiso 1 1 calc R . .
C38 C 1.1424(4) 0.3665(4) 0.9796(6) 0.089(3) Uani 1 1 d . . .
C39 C 1.1128(4) 0.3936(4) 0.9380(5) 0.078(2) Uani 1 1 d . . .
C40 C 1.0620(4) 0.4044(4) 0.9689(4) 0.069(2) Uani 1 1 d . . .
C41 C 1.0409(4) 0.4372(4) 0.9129(4) 0.074(2) Uani 1 1 d . . .
C42 C 1.0851(5) 0.4504(5) 0.8439(4) 0.117(3) Uani 1 1 d . . .
H42A H 1.1134 0.4987 0.8358 0.140 Uiso 1 1 calc R . .
H42B H 1.0574 0.4308 0.7988 0.140 Uiso 1 1 calc R . .
C43 C 1.1288(5) 0.4187(5) 0.8580(5) 0.102(3) Uani 1 1 d . . .
H43 H 1.1768 0.4525 0.8528 0.122 Uiso 1 1 calc R . .
C44 C 1.1954(5) 0.3525(5) 0.9504(6) 0.155(4) Uani 1 1 d . . .
H44A H 1.1744 0.3105 0.9229 0.232 Uiso 1 1 calc R . .
H44B H 1.2207 0.3496 0.9926 0.232 Uiso 1 1 calc R . .
H44C H 1.2253 0.3885 0.9170 0.232 Uiso 1 1 calc R . .
C45 C 1.1099(6) 0.3671(7) 0.8042(6) 0.187(5) Uani 1 1 d . . .
H45A H 1.1208 0.3343 0.8232 0.281 Uiso 1 1 calc R . .
H45B H 1.1337 0.3859 0.7573 0.281 Uiso 1 1 calc R . .
H45C H 1.0621 0.3458 0.7952 0.281 Uiso 1 1 calc R . .
C46 C 0.9836(3) 0.4880(5) 0.8583(4) 0.072(2) Uani 1 1 d . . .
C47 C 0.9468(4) 0.4521(5) 0.7954(5) 0.098(3) Uani 1 1 d . . .
H47 H 0.9308 0.4058 0.7932 0.117 Uiso 1 1 calc R . .
C48 C 0.9333(5) 0.4823(7) 0.7368(6) 0.111(4) Uani 1 1 d . . .
H48 H 0.9096 0.4579 0.6939 0.133 Uiso 1 1 calc R . .
C49 C 0.9550(6) 0.5478(8) 0.7428(7) 0.123(5) Uani 1 1 d . . .
H49 H 0.9449 0.5696 0.7045 0.147 Uiso 1 1 calc R . .
C50 C 0.9918(5) 0.5835(6) 0.8042(6) 0.110(3) Uani 1 1 d . . .
H50 H 1.0074 0.6297 0.8061 0.132 Uiso 1 1 calc R . .
C51 C 1.0064(4) 0.5546(5) 0.8624(4) 0.076(2) Uani 1 1 d . . .
H51 H 1.0314 0.5799 0.9042 0.092 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0479(7) 0.0603(6) 0.0370(6) -0.0003(3) -0.0006(5) 0.0240(4)
Ni2 0.0458(5) 0.0659(6) 0.0369(4) -0.0024(4) 0.0001(4) 0.0200(5)
O1 0.044(2) 0.063(3) 0.033(2) -0.004(2) -0.0017(18) 0.018(2)
O2 0.043(3) 0.059(3) 0.039(3) 0.004(2) -0.0056(19) 0.016(2)
O3 0.054(3) 0.075(3) 0.043(3) -0.006(2) -0.002(2) 0.035(3)
N1 0.053(4) 0.062(4) 0.047(4) -0.012(3) -0.004(3) 0.019(3)
N2 0.050(4) 0.066(4) 0.046(3) 0.010(3) 0.000(3) 0.027(3)
N3 0.047(4) 0.081(4) 0.045(3) -0.002(3) 0.006(3) 0.017(3)
C1 0.043(4) 0.058(5) 0.053(4) -0.001(4) 0.000(3) 0.028(4)
C2 0.047(4) 0.053(4) 0.034(4) -0.001(3) 0.008(3) 0.022(4)
C3 0.064(5) 0.079(6) 0.039(4) 0.002(4) 0.010(4) 0.037(4)
C4 0.058(5) 0.067(5) 0.062(5) 0.018(4) 0.012(4) 0.033(4)
C5 0.050(5) 0.064(5) 0.060(5) -0.002(4) 0.000(4) 0.027(4)
C6 0.049(4) 0.059(5) 0.048(4) -0.005(4) 0.002(3) 0.026(4)
C7 0.047(4) 0.065(5) 0.045(4) -0.008(4) 0.003(3) 0.013(4)
C8 0.095(7) 0.076(6) 0.093(7) -0.025(5) 0.017(5) 0.015(5)
C9 0.058(5) 0.063(5) 0.074(6) -0.012(4) -0.016(5) 0.014(4)
C10 0.075(6) 0.074(5) 0.089(6) 0.019(4) 0.026(5) 0.024(4)
C11 0.172(12) 0.112(9) 0.140(10) -0.025(7) 0.006(9) 0.031(9)
C12 0.065(5) 0.085(6) 0.044(5) -0.015(4) 0.000(4) 0.022(5)
C13 0.075(6) 0.103(7) 0.059(5) -0.019(5) -0.011(4) 0.023(5)
C14 0.089(8) 0.138(9) 0.075(7) -0.046(6) -0.023(6) 0.029(6)
C15 0.092(8) 0.137(9) 0.069(7) -0.042(6) 0.004(6) 0.010(7)
C16 0.092(7) 0.117(8) 0.104(8) -0.040(7) 0.022(6) 0.024(6)
C17 0.063(6) 0.100(7) 0.073(6) -0.029(5) 0.000(4) 0.019(5)
C18 0.049(5) 0.052(5) 0.040(4) 0.010(3) 0.009(3) 0.021(4)
C19 0.051(5) 0.067(5) 0.050(4) 0.002(4) 0.002(3) 0.024(4)
C20 0.057(5) 0.055(5) 0.064(5) 0.002(4) -0.001(4) 0.012(4)
C21 0.070(6) 0.080(6) 0.075(6) 0.007(5) 0.003(4) 0.035(5)
C22 0.064(6) 0.087(7) 0.070(6) 0.018(5) -0.001(4) 0.036(5)
C23 0.051(5) 0.063(5) 0.047(4) 0.009(4) 0.007(3) 0.024(4)
C24 0.048(5) 0.075(6) 0.054(4) 0.017(4) 0.010(4) 0.025(4)
C25 0.070(6) 0.103(7) 0.102(6) 0.013(5) -0.008(5) 0.049(5)
C26 0.076(6) 0.086(7) 0.136(8) 0.014(6) -0.016(5) 0.035(6)
C27 0.149(9) 0.069(7) 0.197(10) -0.010(7) -0.049(8) 0.058(7)
C28 0.164(12) 0.159(12) 0.247(14) 0.075(11) -0.084(11) 0.047(9)
C29 0.045(5) 0.077(5) 0.055(5) -0.004(4) -0.008(4) 0.025(4)
C30 0.055(5) 0.107(7) 0.059(5) 0.004(5) -0.004(4) 0.025(5)
C31 0.074(6) 0.133(8) 0.061(6) 0.003(5) -0.008(5) 0.034(6)
C32 0.048(6) 0.128(8) 0.107(7) -0.007(7) -0.027(6) 0.022(5)
C33 0.053(6) 0.110(7) 0.097(7) 0.028(6) 0.004(5) 0.022(5)
C34 0.049(5) 0.084(5) 0.062(5) 0.010(4) -0.003(4) 0.026(4)
C35 0.055(5) 0.060(5) 0.059(5) -0.013(4) -0.006(4) 0.018(4)
C36 0.088(6) 0.072(6) 0.078(6) -0.002(4) -0.002(5) 0.047(5)
C37 0.074(6) 0.086(6) 0.135(8) -0.009(5) -0.003(6) 0.052(5)
C38 0.078(6) 0.111(7) 0.091(7) -0.024(5) 0.008(6) 0.056(6)
C39 0.071(6) 0.100(6) 0.073(6) -0.017(5) 0.009(5) 0.051(5)
C40 0.070(5) 0.075(6) 0.054(5) -0.013(4) -0.004(4) 0.030(4)
C41 0.056(5) 0.100(6) 0.049(5) -0.011(4) 0.014(4) 0.027(5)
C42 0.117(8) 0.175(10) 0.066(6) 0.025(6) 0.045(5) 0.078(8)
C43 0.093(7) 0.144(9) 0.074(7) -0.050(6) 0.009(5) 0.064(6)
C44 0.131(9) 0.206(12) 0.166(10) -0.039(9) 0.014(8) 0.114(9)
C45 0.182(12) 0.272(17) 0.151(11) -0.030(12) 0.011(9) 0.146(13)
C46 0.041(4) 0.118(8) 0.034(4) 0.012(5) 0.005(4) 0.024(5)
C47 0.067(5) 0.141(8) 0.052(5) 0.004(6) 0.011(4) 0.026(6)
C48 0.081(7) 0.186(12) 0.043(6) 0.027(8) 0.005(5) 0.049(9)
C49 0.087(8) 0.206(14) 0.078(8) 0.073(10) 0.033(6) 0.075(10)
C50 0.084(7) 0.142(10) 0.086(8) 0.045(7) 0.034(6) 0.043(7)
C51 0.060(5) 0.094(7) 0.060(5) 0.033(5) 0.020(4) 0.026(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.053(4) 6_767 ?
Ni1 O2 2.053(4) . ?
Ni1 O1 2.054(4) 6_767 ?
Ni1 O1 2.054(4) . ?
Ni1 O3 2.075(4) 6_767 ?
Ni1 O3 2.075(4) . ?
Ni1 Ni2 2.8257(9) 6_767 ?
Ni1 Ni2 2.8258(9) . ?
Ni2 O2 2.055(4) . ?
Ni2 O1 2.056(4) . ?
Ni2 O3 2.068(4) . ?
Ni2 N3 2.108(5) . ?
Ni2 N1 2.119(5) . ?
Ni2 N2 2.127(5) . ?
O1 C1 1.324(7) . ?
O2 C18 1.303(7) . ?
O3 C35 1.316(7) . ?
N1 C7 1.288(7) . ?
N1 C12 1.441(8) . ?
N2 C24 1.270(8) . ?
N2 C29 1.432(8) . ?
N3 C41 1.295(9) . ?
N3 C46 1.452(9) . ?
C1 C2 1.395(7) . ?
C1 C6 1.400(8) . ?
C2 C3 1.339(8) . ?
C3 C4 1.406(9) . ?
C4 C5 1.375(8) . ?
C4 C10 1.521(9) . ?
C5 C6 1.423(8) . ?
C5 C9 1.476(9) . ?
C6 C7 1.449(8) . ?
C7 C8 1.512(9) . ?
C8 C9 1.538(9) . ?
C9 C11 1.452(13) . ?
C12 C17 1.346(10) . ?
C12 C13 1.357(10) . ?
C13 C14 1.416(10) . ?
C14 C15 1.352(12) . ?
C15 C16 1.323(12) . ?
C16 C17 1.426(10) . ?
C18 C23 1.384(8) . ?
C18 C19 1.417(8) . ?
C19 C20 1.378(9) . ?
C20 C21 1.374(9) . ?
C21 C22 1.372(10) . ?
C21 C27 1.531(10) . ?
C22 C23 1.420(9) . ?
C22 C26 1.546(10) . ?
C23 C24 1.444(9) . ?
C24 C25 1.504(9) . ?
C25 C26 1.563(10) . ?
C26 C28 1.499(11) . ?
C29 C30 1.386(8) . ?
C29 C34 1.387(8) . ?
C30 C31 1.397(10) . ?
C31 C32 1.350(10) . ?
C32 C33 1.397(9) . ?
C33 C34 1.351(9) . ?
C35 C36 1.403(9) . ?
C35 C40 1.421(9) . ?
C36 C37 1.415(10) . ?
C37 C38 1.357(10) . ?
C38 C39 1.335(10) . ?
C38 C44 1.488(11) . ?
C39 C40 1.410(9) . ?
C39 C43 1.489(10) . ?
C40 C41 1.454(10) . ?
C41 C42 1.505(9) . ?
C42 C43 1.517(12) . ?
C43 C45 1.396(12) . ?
C46 C51 1.339(10) . ?
C46 C47 1.380(10) . ?
C47 C48 1.356(11) . ?
C48 C49 1.323(13) . ?
C49 C50 1.357(13) . ?
C50 C51 1.344(10) . ?

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
O2 Ni1 O2 106.9(2) 6_767 . ?
O2 Ni1 O1 79.07(15) 6_767 6_767 ?
O2 Ni1 O1 93.97(15) . 6_767 ?
O2 Ni1 O1 93.97(15) 6_767 . ?
O2 Ni1 O1 79.07(15) . . ?
O1 Ni1 O1 168.4(3) 6_767 . ?
O2 Ni1 O3 77.76(16) 6_767 6_767 ?
O2 Ni1 O3 169.48(16) . 6_767 ?
O1 Ni1 O3 77.45(16) 6_767 6_767 ?
O1 Ni1 O3 110.36(17) . 6_767 ?
O2 Ni1 O3 169.48(16) 6_767 . ?
O2 Ni1 O3 77.76(16) . . ?
O1 Ni1 O3 110.36(17) 6_767 . ?
O1 Ni1 O3 77.45(16) . . ?
O3 Ni1 O3 99.3(2) 6_767 . ?
O2 Ni1 Ni2 46.56(11) 6_767 6_767 ?
O2 Ni1 Ni2 129.91(12) . 6_767 ?
O1 Ni1 Ni2 46.59(10) 6_767 6_767 ?
O1 Ni1 Ni2 132.80(10) . 6_767 ?
O3 Ni1 Ni2 46.88(12) 6_767 6_767 ?
O3 Ni1 Ni2 137.18(12) . 6_767 ?
O2 Ni1 Ni2 129.91(12) 6_767 . ?
O2 Ni1 Ni2 46.56(11) . . ?
O1 Ni1 Ni2 132.80(10) 6_767 . ?
O1 Ni1 Ni2 46.59(10) . . ?
O3 Ni1 Ni2 137.18(12) 6_767 . ?
O3 Ni1 Ni2 46.88(11) . . ?
Ni2 Ni1 Ni2 175.57(6) 6_767 . ?
O2 Ni2 O1 78.99(15) . . ?
O2 Ni2 O3 77.88(16) . . ?
O1 Ni2 O3 77.58(16) . . ?
O2 Ni2 N3 92.15(18) . . ?
O1 Ni2 N3 166.96(19) . . ?
O3 Ni2 N3 91.3(2) . . ?
O2 Ni2 N1 166.87(19) . . ?
O1 Ni2 N1 90.34(19) . . ?
O3 Ni2 N1 92.46(19) . . ?
N3 Ni2 N1 97.0(2) . . ?
O2 Ni2 N2 89.2(2) . . ?
O1 Ni2 N2 92.44(17) . . ?
O3 Ni2 N2 164.94(19) . . ?
N3 Ni2 N2 97.0(2) . . ?
N1 Ni2 N2 98.9(2) . . ?
O2 Ni2 Ni1 46.50(11) . . ?
O1 Ni2 Ni1 46.54(10) . . ?
O3 Ni2 Ni1 47.09(11) . . ?
N3 Ni2 Ni1 120.56(15) . . ?
N1 Ni2 Ni1 120.38(16) . . ?
N2 Ni2 Ni1 117.98(15) . . ?
C1 O1 Ni1 125.5(4) . . ?
C1 O1 Ni2 128.6(4) . . ?
Ni1 O1 Ni2 86.86(14) . . ?
C18 O2 Ni1 127.2(4) . . ?
C18 O2 Ni2 129.3(4) . . ?
Ni1 O2 Ni2 86.94(16) . . ?
C35 O3 Ni2 126.9(4) . . ?
C35 O3 Ni1 129.6(4) . . ?
Ni2 O3 Ni1 86.03(17) . . ?
C7 N1 C12 114.9(6) . . ?
C7 N1 Ni2 123.7(5) . . ?
C12 N1 Ni2 121.2(4) . . ?
C24 N2 C29 117.0(6) . . ?
C24 N2 Ni2 123.3(5) . . ?
C29 N2 Ni2 119.6(5) . . ?
C41 N3 C46 116.9(6) . . ?
C41 N3 Ni2 123.5(5) . . ?
C46 N3 Ni2 119.5(5) . . ?
O1 C1 C2 121.7(6) . . ?
O1 C1 C6 122.0(6) . . ?
C2 C1 C6 116.3(6) . . ?
C3 C2 C1 121.9(6) . . ?
C2 C3 C4 123.1(6) . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C10 121.5(7) . . ?
C3 C4 C10 121.4(6) . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 C9 128.9(7) . . ?
C6 C5 C9 111.1(6) . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 C7 128.8(6) . . ?
C5 C6 C7 109.4(6) . . ?
N1 C7 C6 126.4(6) . . ?
N1 C7 C8 125.6(6) . . ?
C6 C7 C8 108.0(6) . . ?
C7 C8 C9 106.0(6) . . ?
C11 C9 C5 109.7(7) . . ?
C11 C9 C8 107.1(7) . . ?
C5 C9 C8 105.0(6) . . ?
C17 C12 C13 119.9(7) . . ?
C17 C12 N1 119.3(7) . . ?
C13 C12 N1 120.7(8) . . ?
C12 C13 C14 120.5(9) . . ?
C15 C14 C13 117.7(9) . . ?
C16 C15 C14 123.0(10) . . ?
C15 C16 C17 118.8(10) . . ?
C12 C17 C16 119.9(9) . . ?
O2 C18 C23 122.2(6) . . ?
O2 C18 C19 120.9(6) . . ?
C23 C18 C19 116.9(7) . . ?
C20 C19 C18 120.1(7) . . ?
C21 C20 C19 124.0(7) . . ?
C22 C21 C20 115.9(7) . . ?
C22 C21 C27 124.4(8) . . ?
C20 C21 C27 119.6(8) . . ?
C21 C22 C23 122.4(7) . . ?
C21 C22 C26 126.5(8) . . ?
C23 C22 C26 111.0(7) . . ?
C18 C23 C22 120.6(7) . . ?
C18 C23 C24 128.2(7) . . ?
C22 C23 C24 111.1(7) . . ?
N2 C24 C23 127.1(7) . . ?
N2 C24 C25 125.5(7) . . ?
C23 C24 C25 107.4(7) . . ?
C24 C25 C26 108.8(6) . . ?
C28 C26 C22 112.7(8) . . ?
C28 C26 C25 114.1(8) . . ?
C22 C26 C25 101.5(7) . . ?
C30 C29 C34 120.5(7) . . ?
C30 C29 N2 119.5(6) . . ?
C34 C29 N2 120.0(6) . . ?
C29 C30 C31 118.6(7) . . ?
C32 C31 C30 120.6(7) . . ?
C31 C32 C33 120.0(8) . . ?
C34 C33 C32 120.5(8) . . ?
C33 C34 C29 119.7(7) . . ?
O3 C35 C36 121.6(7) . . ?
O3 C35 C40 123.6(7) . . ?
C36 C35 C40 114.8(7) . . ?
C35 C36 C37 120.1(8) . . ?
C38 C37 C36 123.2(8) . . ?
C39 C38 C37 117.9(8) . . ?
C39 C38 C44 124.4(9) . . ?
C37 C38 C44 117.5(10) . . ?
C38 C39 C40 121.5(8) . . ?
C38 C39 C43 127.5(8) . . ?
C40 C39 C43 111.0(8) . . ?
C39 C40 C35 122.2(8) . . ?
C39 C40 C41 110.2(7) . . ?
C35 C40 C41 127.5(7) . . ?
N3 C41 C40 126.6(6) . . ?
N3 C41 C42 126.9(8) . . ?
C40 C41 C42 106.5(7) . . ?
C41 C42 C43 107.9(7) . . ?
C45 C43 C39 113.4(10) . . ?
C45 C43 C42 107.0(9) . . ?
C39 C43 C42 104.2(7) . . ?
C51 C46 C47 119.5(8) . . ?
C51 C46 N3 120.6(7) . . ?
C47 C46 N3 119.8(9) . . ?
C48 C47 C46 121.9(10) . . ?
C49 C48 C47 117.6(11) . . ?
C48 C49 C50 120.7(12) . . ?
C51 C50 C49 122.5(12) . . ?
C46 C51 C50 117.8(9) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.184

# Attachment 'Complex-2(revised).cif'

data_f60915e
_database_code_depnum_ccdc_archive 'CCDC 633236'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H56 N2 Ni O2'
_chemical_formula_weight         727.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.878(4)
_cell_length_b                   11.226(5)
_cell_length_c                   19.901(9)
_cell_angle_alpha                79.860(7)
_cell_angle_beta                 78.497(7)
_cell_angle_gamma                72.554(6)
_cell_volume                     2047.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    958
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      20.220

_exptl_crystal_description       ?
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5.58
_diffrn_reflns_number            8640
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7129
_reflns_number_gt                3174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7129
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.5000 0.0725(3) Uani 1 2 d S . .
Ni2 Ni 0.5000 1.0000 0.0000 0.0600(3) Uani 1 2 d S . .
N1 N 0.4377(4) 0.4422(4) 0.4278(2) 0.0660(11) Uani 1 1 d . . .
N2 N 0.5686(4) 1.0226(3) 0.07951(19) 0.0588(10) Uani 1 1 d . . .
O1 O 0.4753(4) 0.3689(4) 0.56510(17) 0.0958(13) Uani 1 1 d . . .
O2 O 0.5996(4) 0.8321(3) 0.00106(18) 0.0842(11) Uani 1 1 d . . .
C1 C 0.4204(6) 0.2774(5) 0.5616(3) 0.0716(14) Uani 1 1 d . . .
C2 C 0.4023(7) 0.1884(6) 0.6182(3) 0.0965(19) Uani 1 1 d . . .
H2 H 0.4259 0.1946 0.6602 0.116 Uiso 1 1 calc R . .
C3 C 0.3490(7) 0.0903(5) 0.6120(3) 0.0968(19) Uani 1 1 d . . .
H3 H 0.3416 0.0300 0.6500 0.116 Uiso 1 1 calc R . .
C4 C 0.3062(6) 0.0774(5) 0.5517(3) 0.0825(16) Uani 1 1 d . . .
C5 C 0.3232(5) 0.1665(5) 0.4961(3) 0.0722(14) Uani 1 1 d . . .
C6 C 0.3793(5) 0.2641(4) 0.5014(3) 0.0647(13) Uani 1 1 d . . .
C7 C 0.3928(5) 0.3431(5) 0.4377(2) 0.0658(13) Uani 1 1 d . . .
C8 C 0.3470(7) 0.2875(5) 0.3841(3) 0.0927(18) Uani 1 1 d . . .
H8A H 0.2729 0.3504 0.3617 0.111 Uiso 1 1 calc R . .
H8B H 0.4282 0.2573 0.3491 0.111 Uiso 1 1 calc R . .
C9 C 0.2899(7) 0.1798(5) 0.4235(3) 0.0864(17) Uani 1 1 d . . .
H9 H 0.3438 0.1027 0.4030 0.104 Uiso 1 1 calc R . .
C10 C 0.2499(7) -0.0338(5) 0.5485(3) 0.116(2) Uani 1 1 d . . .
H10A H 0.1488 -0.0045 0.5466 0.174 Uiso 1 1 calc R . .
H10B H 0.2664 -0.0937 0.5889 0.174 Uiso 1 1 calc R . .
H10C H 0.2992 -0.0731 0.5080 0.174 Uiso 1 1 calc R . .
C11 C 0.1379(8) 0.2031(7) 0.4200(4) 0.136(3) Uani 1 1 d . . .
H11A H 0.1102 0.1265 0.4354 0.203 Uiso 1 1 calc R . .
H11B H 0.1215 0.2321 0.3732 0.203 Uiso 1 1 calc R . .
H11C H 0.0818 0.2659 0.4492 0.203 Uiso 1 1 calc R . .
C12 C 0.4423(6) 0.5107(5) 0.3595(3) 0.0664(13) Uani 1 1 d . . .
C13 C 0.5661(6) 0.4810(5) 0.3117(3) 0.0766(15) Uani 1 1 d . . .
C14 C 0.5689(7) 0.5550(6) 0.2466(3) 0.0911(18) Uani 1 1 d . . .
H14 H 0.6514 0.5381 0.2138 0.109 Uiso 1 1 calc R . .
C15 C 0.4523(9) 0.6511(6) 0.2310(3) 0.099(2) Uani 1 1 d . . .
H15 H 0.4554 0.7000 0.1882 0.118 Uiso 1 1 calc R . .
C16 C 0.3310(7) 0.6745(5) 0.2793(3) 0.0862(17) Uani 1 1 d . . .
H16 H 0.2513 0.7377 0.2669 0.103 Uiso 1 1 calc R . .
C17 C 0.3192(6) 0.6113(5) 0.3443(3) 0.0740(15) Uani 1 1 d . . .
C18 C 0.6978(7) 0.3758(7) 0.3296(3) 0.113(2) Uani 1 1 d . . .
H18 H 0.6661 0.3250 0.3718 0.136 Uiso 1 1 calc R . .
C19 C 0.7590(8) 0.2894(7) 0.2744(4) 0.151(3) Uani 1 1 d . . .
H19A H 0.6850 0.2577 0.2656 0.226 Uiso 1 1 calc R . .
H19B H 0.8355 0.2204 0.2896 0.226 Uiso 1 1 calc R . .
H19C H 0.7954 0.3351 0.2327 0.226 Uiso 1 1 calc R . .
C20 C 0.8094(9) 0.4286(9) 0.3461(5) 0.183(4) Uani 1 1 d . . .
H20A H 0.8393 0.4828 0.3067 0.274 Uiso 1 1 calc R . .
H20B H 0.8907 0.3608 0.3575 0.274 Uiso 1 1 calc R . .
H20C H 0.7691 0.4757 0.3847 0.274 Uiso 1 1 calc R . .
C21 C 0.1886(7) 0.6468(6) 0.3971(3) 0.0943(18) Uani 1 1 d . . .
H21 H 0.2069 0.5897 0.4396 0.113 Uiso 1 1 calc R . .
C22 C 0.0557(8) 0.6320(8) 0.3776(5) 0.183(4) Uani 1 1 d . . .
H22A H 0.0203 0.7004 0.3436 0.274 Uiso 1 1 calc R . .
H22B H -0.0165 0.6322 0.4179 0.274 Uiso 1 1 calc R . .
H22C H 0.0783 0.5538 0.3589 0.274 Uiso 1 1 calc R . .
C23 C 0.1643(9) 0.7794(7) 0.4135(4) 0.166(3) Uani 1 1 d . . .
H23A H 0.2491 0.7860 0.4275 0.250 Uiso 1 1 calc R . .
H23B H 0.0847 0.7978 0.4503 0.250 Uiso 1 1 calc R . .
H23C H 0.1436 0.8384 0.3731 0.250 Uiso 1 1 calc R . .
C24 C 0.6943(5) 0.7658(4) 0.0396(2) 0.0627(13) Uani 1 1 d . . .
C25 C 0.7701(6) 0.6395(4) 0.0301(3) 0.0820(16) Uani 1 1 d . . .
H25 H 0.7515 0.6020 -0.0039 0.098 Uiso 1 1 calc R . .
C26 C 0.8710(6) 0.5725(4) 0.0712(3) 0.0734(15) Uani 1 1 d . . .
H26 H 0.9184 0.4897 0.0637 0.088 Uiso 1 1 calc R . .
C27 C 0.9073(5) 0.6199(4) 0.1232(3) 0.0674(14) Uani 1 1 d . . .
C28 C 0.8304(5) 0.7431(4) 0.1334(2) 0.0657(13) Uani 1 1 d . . .
C29 C 0.7278(5) 0.8120(4) 0.0922(2) 0.0572(12) Uani 1 1 d . . .
C30 C 0.6609(5) 0.9348(4) 0.1123(2) 0.0647(13) Uani 1 1 d . . .
C31 C 0.7149(7) 0.9428(5) 0.1756(3) 0.107(2) Uani 1 1 d . . .
H31A H 0.6384 0.9495 0.2150 0.128 Uiso 1 1 calc R . .
H31B H 0.7512 1.0160 0.1693 0.128 Uiso 1 1 calc R . .
C32 C 0.8379(7) 0.8197(5) 0.1876(3) 0.101(2) Uani 1 1 d . . .
H32 H 0.8155 0.7759 0.2338 0.121 Uiso 1 1 calc R . .
C33 C 1.0223(6) 0.5390(5) 0.1643(3) 0.102(2) Uani 1 1 d . . .
H33A H 1.1131 0.5537 0.1433 0.153 Uiso 1 1 calc R . .
H33B H 1.0278 0.4519 0.1649 0.153 Uiso 1 1 calc R . .
H33C H 0.9990 0.5599 0.2107 0.153 Uiso 1 1 calc R . .
C34 C 0.9707(10) 0.8475(7) 0.1816(5) 0.191(4) Uani 1 1 d . . .
H34A H 1.0475 0.7712 0.1793 0.286 Uiso 1 1 calc R . .
H34B H 0.9711 0.8858 0.2210 0.286 Uiso 1 1 calc R . .
H34C H 0.9837 0.9044 0.1403 0.286 Uiso 1 1 calc R . .
C35 C 0.5143(6) 1.1414(4) 0.1096(3) 0.0643(14) Uani 1 1 d . . .
C36 C 0.3932(6) 1.1603(4) 0.1583(3) 0.0729(15) Uani 1 1 d . . .
C37 C 0.3464(7) 1.2741(5) 0.1869(3) 0.097(2) Uani 1 1 d . . .
H37 H 0.2648 1.2893 0.2203 0.117 Uiso 1 1 calc R . .
C38 C 0.4192(9) 1.3617(6) 0.1661(4) 0.108(2) Uani 1 1 d . . .
H38 H 0.3881 1.4360 0.1862 0.130 Uiso 1 1 calc R . .
C39 C 0.5378(8) 1.3437(5) 0.1161(4) 0.103(2) Uani 1 1 d . . .
H39 H 0.5856 1.4060 0.1028 0.123 Uiso 1 1 calc R . .
C40 C 0.5889(7) 1.2328(4) 0.0845(3) 0.0795(16) Uani 1 1 d . . .
C41 C 0.3059(8) 1.0675(6) 0.1792(4) 0.106(2) Uani 1 1 d . . .
H41 H 0.3606 0.9901 0.1591 0.127 Uiso 1 1 calc R . .
C42 C 0.1648(10) 1.1160(9) 0.1514(5) 0.201(5) Uani 1 1 d . . .
H42A H 0.1079 1.1906 0.1714 0.302 Uiso 1 1 calc R . .
H42B H 0.1138 1.0528 0.1630 0.302 Uiso 1 1 calc R . .
H42C H 0.1832 1.1354 0.1020 0.302 Uiso 1 1 calc R . .
C43 C 0.2732(12) 1.0337(8) 0.2573(4) 0.227(5) Uani 1 1 d . . .
H43A H 0.1907 1.0962 0.2759 0.340 Uiso 1 1 calc R . .
H43B H 0.3543 1.0307 0.2779 0.340 Uiso 1 1 calc R . .
H43C H 0.2539 0.9530 0.2672 0.340 Uiso 1 1 calc R . .
C44 C 0.7149(8) 1.2156(5) 0.0258(4) 0.108(2) Uani 1 1 d . . .
H44 H 0.7330 1.1321 0.0117 0.129 Uiso 1 1 calc R . .
C45 C 0.8536(8) 1.2231(7) 0.0470(5) 0.183(4) Uani 1 1 d . . .
H45A H 0.8332 1.2966 0.0697 0.274 Uiso 1 1 calc R . .
H45B H 0.9244 1.2279 0.0066 0.274 Uiso 1 1 calc R . .
H45C H 0.8896 1.1494 0.0780 0.274 Uiso 1 1 calc R . .
C46 C 0.6761(9) 1.3150(8) -0.0369(4) 0.170(4) Uani 1 1 d . . .
H46A H 0.5847 1.3155 -0.0468 0.256 Uiso 1 1 calc R . .
H46B H 0.7484 1.2947 -0.0764 0.256 Uiso 1 1 calc R . .
H46C H 0.6711 1.3966 -0.0263 0.256 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0956(8) 0.0790(6) 0.0569(6) -0.0033(5) -0.0270(5) -0.0381(6)
Ni2 0.0739(7) 0.0350(4) 0.0728(6) -0.0235(4) -0.0264(5) 0.0020(4)
N1 0.071(3) 0.067(3) 0.066(3) -0.006(2) -0.024(2) -0.021(2)
N2 0.070(3) 0.0345(18) 0.076(3) -0.0239(18) -0.031(2) 0.0006(18)
O1 0.139(4) 0.108(3) 0.070(2) 0.002(2) -0.043(2) -0.067(3)
O2 0.113(3) 0.0407(16) 0.105(3) -0.0378(17) -0.056(2) 0.0123(18)
C1 0.085(4) 0.071(3) 0.067(4) -0.001(3) -0.025(3) -0.029(3)
C2 0.140(6) 0.100(4) 0.070(4) 0.006(3) -0.029(4) -0.063(4)
C3 0.122(5) 0.081(4) 0.092(5) 0.016(3) -0.034(4) -0.039(4)
C4 0.087(4) 0.067(3) 0.097(5) -0.010(3) -0.020(3) -0.024(3)
C5 0.073(4) 0.066(3) 0.081(4) -0.015(3) -0.018(3) -0.018(3)
C6 0.068(3) 0.063(3) 0.071(4) -0.009(3) -0.023(3) -0.021(3)
C7 0.071(4) 0.069(3) 0.062(3) -0.008(3) -0.021(3) -0.019(3)
C8 0.126(5) 0.095(4) 0.081(4) -0.016(3) -0.037(4) -0.048(4)
C9 0.090(5) 0.081(4) 0.099(5) -0.021(3) -0.031(4) -0.024(3)
C10 0.155(7) 0.076(4) 0.132(6) 0.002(4) -0.039(5) -0.050(4)
C11 0.131(7) 0.146(6) 0.142(7) -0.003(5) -0.049(5) -0.048(5)
C12 0.078(4) 0.069(3) 0.059(3) -0.006(3) -0.027(3) -0.021(3)
C13 0.081(4) 0.087(4) 0.067(4) -0.016(3) -0.012(3) -0.026(3)
C14 0.121(6) 0.099(4) 0.062(4) -0.014(3) -0.009(4) -0.045(4)
C15 0.157(7) 0.084(4) 0.072(4) 0.001(4) -0.046(5) -0.047(5)
C16 0.108(5) 0.073(4) 0.077(4) -0.007(3) -0.032(4) -0.015(3)
C17 0.100(5) 0.068(3) 0.064(4) -0.005(3) -0.029(3) -0.029(3)
C18 0.091(5) 0.133(6) 0.094(5) -0.023(4) -0.005(4) 0.002(5)
C19 0.132(6) 0.126(6) 0.153(7) -0.030(5) 0.001(5) 0.019(5)
C20 0.101(7) 0.250(11) 0.202(10) -0.045(8) -0.053(6) -0.027(7)
C21 0.080(4) 0.097(4) 0.091(5) -0.003(3) -0.011(4) -0.010(4)
C22 0.098(6) 0.195(9) 0.268(12) -0.071(8) -0.033(7) -0.033(6)
C23 0.175(8) 0.137(7) 0.184(8) -0.084(6) 0.044(6) -0.047(6)
C24 0.078(4) 0.042(2) 0.070(3) -0.018(2) -0.029(3) -0.004(2)
C25 0.106(4) 0.046(3) 0.093(4) -0.028(3) -0.030(3) 0.002(3)
C26 0.082(4) 0.039(2) 0.083(4) -0.009(3) -0.009(3) 0.005(3)
C27 0.069(3) 0.044(3) 0.083(4) -0.004(2) -0.020(3) -0.003(2)
C28 0.076(4) 0.049(3) 0.073(3) -0.008(2) -0.025(3) -0.010(3)
C29 0.064(3) 0.042(2) 0.067(3) -0.014(2) -0.020(3) -0.006(2)
C30 0.082(4) 0.044(2) 0.069(3) -0.018(2) -0.027(3) -0.003(2)
C31 0.138(6) 0.065(3) 0.117(5) -0.039(3) -0.081(4) 0.028(3)
C32 0.110(5) 0.062(3) 0.144(6) -0.026(3) -0.073(4) 0.000(3)
C33 0.099(5) 0.064(3) 0.128(5) 0.005(3) -0.044(4) 0.007(3)
C34 0.169(8) 0.127(6) 0.307(13) -0.083(7) -0.138(9) 0.010(6)
C35 0.086(4) 0.035(2) 0.075(3) -0.019(2) -0.033(3) -0.002(3)
C36 0.087(4) 0.051(3) 0.076(4) -0.031(3) -0.022(3) 0.007(3)
C37 0.119(5) 0.062(3) 0.109(5) -0.042(3) -0.042(4) 0.012(4)
C38 0.128(6) 0.060(4) 0.143(6) -0.053(4) -0.065(5) 0.018(4)
C39 0.121(6) 0.053(3) 0.157(7) -0.027(4) -0.074(5) -0.016(4)
C40 0.090(4) 0.043(3) 0.111(5) -0.022(3) -0.040(4) -0.004(3)
C41 0.110(6) 0.073(4) 0.115(5) -0.028(4) 0.019(4) -0.008(4)
C42 0.146(9) 0.236(11) 0.244(12) 0.023(9) -0.042(8) -0.107(9)
C43 0.347(15) 0.140(8) 0.131(8) 0.036(6) 0.001(9) -0.029(9)
C44 0.106(6) 0.064(4) 0.159(7) -0.017(4) -0.020(5) -0.031(4)
C45 0.111(7) 0.144(7) 0.305(13) -0.016(8) -0.067(7) -0.036(6)
C46 0.159(8) 0.177(8) 0.153(8) 0.051(7) -0.020(6) -0.057(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.823(4) 2_666 ?
Ni1 O1 1.823(4) . ?
Ni1 N1 1.944(4) . ?
Ni1 N1 1.944(4) 2_666 ?
Ni2 O2 1.845(3) 2_675 ?
Ni2 O2 1.845(3) . ?
Ni2 N2 1.923(3) 2_675 ?
Ni2 N2 1.923(3) . ?
N1 C7 1.288(6) . ?
N1 C12 1.439(6) . ?
N2 C30 1.304(5) . ?
N2 C35 1.467(5) . ?
O1 C1 1.314(5) . ?
O2 C24 1.299(5) . ?
C1 C6 1.384(6) . ?
C1 C2 1.389(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.392(7) . ?
C4 C5 1.376(7) . ?
C4 C10 1.526(7) . ?
C5 C6 1.394(6) . ?
C5 C9 1.517(7) . ?
C6 C7 1.421(6) . ?
C7 C8 1.525(6) . ?
C8 C9 1.514(7) . ?
C9 C11 1.459(8) . ?
C12 C13 1.384(7) . ?
C12 C17 1.431(7) . ?
C13 C14 1.411(7) . ?
C13 C18 1.526(8) . ?
C14 C15 1.366(8) . ?
C15 C16 1.366(8) . ?
C16 C17 1.364(7) . ?
C17 C21 1.492(7) . ?
C18 C19 1.509(9) . ?
C18 C20 1.509(9) . ?
C21 C22 1.503(8) . ?
C21 C23 1.519(8) . ?
C24 C29 1.380(6) . ?
C24 C25 1.418(6) . ?
C25 C26 1.373(6) . ?
C26 C27 1.393(6) . ?
C27 C28 1.392(6) . ?
C27 C33 1.508(6) . ?
C28 C29 1.392(6) . ?
C28 C32 1.518(7) . ?
C29 C30 1.427(6) . ?
C30 C31 1.490(6) . ?
C31 C32 1.561(7) . ?
C32 C34 1.415(9) . ?
C35 C36 1.369(7) . ?
C35 C40 1.404(7) . ?
C36 C37 1.402(6) . ?
C36 C41 1.498(8) . ?
C37 C38 1.348(8) . ?
C38 C39 1.366(9) . ?
C39 C40 1.405(7) . ?
C40 C44 1.519(8) . ?
C41 C42 1.514(9) . ?
C41 C43 1.527(9) . ?
C44 C45 1.541(9) . ?
C44 C46 1.546(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 180.000(1) 2_666 . ?
O1 Ni1 N1 85.11(16) 2_666 . ?
O1 Ni1 N1 94.89(16) . . ?
O1 Ni1 N1 94.89(16) 2_666 2_666 ?
O1 Ni1 N1 85.11(16) . 2_666 ?
N1 Ni1 N1 180.000(1) . 2_666 ?
O2 Ni2 O2 180.0 2_675 . ?
O2 Ni2 N2 94.80(13) 2_675 2_675 ?
O2 Ni2 N2 85.20(13) . 2_675 ?
O2 Ni2 N2 85.20(13) 2_675 . ?
O2 Ni2 N2 94.80(13) . . ?
N2 Ni2 N2 180.00(9) 2_675 . ?
C7 N1 C12 117.1(4) . . ?
C7 N1 Ni1 123.1(3) . . ?
C12 N1 Ni1 119.8(3) . . ?
C30 N2 C35 114.8(4) . . ?
C30 N2 Ni2 123.9(3) . . ?
C35 N2 Ni2 121.3(3) . . ?
C1 O1 Ni1 129.2(3) . . ?
C24 O2 Ni2 128.4(3) . . ?
O1 C1 C6 121.9(5) . . ?
O1 C1 C2 121.4(5) . . ?
C6 C1 C2 116.8(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 123.5(5) . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 C10 123.2(5) . . ?
C3 C4 C10 120.5(5) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 C9 130.0(5) . . ?
C6 C5 C9 109.3(5) . . ?
C1 C6 C5 122.9(5) . . ?
C1 C6 C7 125.2(5) . . ?
C5 C6 C7 111.8(4) . . ?
N1 C7 C6 125.4(4) . . ?
N1 C7 C8 127.1(5) . . ?
C6 C7 C8 107.5(4) . . ?
C9 C8 C7 105.9(4) . . ?
C11 C9 C8 111.2(5) . . ?
C11 C9 C5 114.2(5) . . ?
C8 C9 C5 105.0(4) . . ?
C13 C12 C17 122.2(5) . . ?
C13 C12 N1 119.5(5) . . ?
C17 C12 N1 118.3(5) . . ?
C12 C13 C14 117.7(5) . . ?
C12 C13 C18 121.4(5) . . ?
C14 C13 C18 120.9(6) . . ?
C15 C14 C13 121.0(6) . . ?
C16 C15 C14 119.1(6) . . ?
C17 C16 C15 124.3(6) . . ?
C16 C17 C12 115.6(5) . . ?
C16 C17 C21 122.4(5) . . ?
C12 C17 C21 122.0(5) . . ?
C19 C18 C20 112.0(6) . . ?
C19 C18 C13 112.2(6) . . ?
C20 C18 C13 111.0(6) . . ?
C17 C21 C22 113.5(6) . . ?
C17 C21 C23 110.8(5) . . ?
C22 C21 C23 110.8(6) . . ?
O2 C24 C29 123.1(4) . . ?
O2 C24 C25 121.3(4) . . ?
C29 C24 C25 115.6(4) . . ?
C26 C25 C24 119.9(4) . . ?
C25 C26 C27 124.5(4) . . ?
C28 C27 C26 115.4(4) . . ?
C28 C27 C33 124.4(5) . . ?
C26 C27 C33 120.2(4) . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 C32 128.7(4) . . ?
C29 C28 C32 110.7(4) . . ?
C24 C29 C28 123.9(4) . . ?
C24 C29 C30 124.9(4) . . ?
C28 C29 C30 111.2(4) . . ?
N2 C30 C29 124.4(4) . . ?
N2 C30 C31 127.3(4) . . ?
C29 C30 C31 108.3(4) . . ?
C30 C31 C32 106.6(4) . . ?
C34 C32 C28 114.8(6) . . ?
C34 C32 C31 110.6(6) . . ?
C28 C32 C31 102.7(4) . . ?
C36 C35 C40 123.2(4) . . ?
C36 C35 N2 119.7(4) . . ?
C40 C35 N2 117.0(5) . . ?
C35 C36 C37 118.0(6) . . ?
C35 C36 C41 122.6(4) . . ?
C37 C36 C41 119.4(6) . . ?
C38 C37 C36 120.3(6) . . ?
C37 C38 C39 121.4(6) . . ?
C38 C39 C40 121.2(6) . . ?
C35 C40 C39 115.7(6) . . ?
C35 C40 C44 122.8(4) . . ?
C39 C40 C44 121.5(6) . . ?
C36 C41 C42 111.2(6) . . ?
C36 C41 C43 113.5(7) . . ?
C42 C41 C43 108.2(7) . . ?
C40 C44 C45 112.6(7) . . ?
C40 C44 C46 109.8(6) . . ?
C45 C44 C46 110.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.065