# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Wen Hua Sun'
_publ_contact_author_email       whsun@iccas.ac.cn
loop_
_publ_author_name
'Jiangang Yu'
'Xinquan Hu'
'Yanning Zeng'
'Liping Zhang'
'Caihua Ni'
;
Xiang Hao
;
'Wen Hua Sun'

data_Ni2
_database_code_depnum_ccdc_archive 'CCDC 779268'
#TrackingRef '- CIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 Cl6 N4 Ni2'
_chemical_formula_weight         884.88

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   9.4118(19)
_cell_length_b                   18.517(4)
_cell_length_c                   11.063(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.02(3)
_cell_angle_gamma                90.00
_cell_volume                     1925.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_T_max  0.9125

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15557
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4403
_reflns_number_gt                3910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0729P)^2^+2.9038P] 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         4403
_refine_ls_number_parameters     262
_refine_ls_number_restraints     72
_refine_ls_R_factor_ref          0.0966
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_restrained_S_all      1.337
_refine_ls_shift/su_max          0.005
_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 0.40637(7) 0.06860(4) 0.92341(6) 0.0256(2) Uani 1 1 d . . .
Cl1 Cl 0.47516(16) 0.13026(8) 0.75832(14) 0.0382(4) Uani 1 1 d . . .
N1 N 0.1908(5) 0.0800(2) 0.8770(4) 0.0271(10) Uani 1 1 d . . .
C1 C 0.1145(6) 0.0494(3) 0.7865(5) 0.0299(12) Uani 1 1 d . . .
Cl2 Cl 0.64186(14) 0.04709(7) 1.00409(13) 0.0316(3) Uani 1 1 d . . .
N2 N 0.3473(5) 0.1378(2) 1.0539(4) 0.0261(10) Uani 1 1 d . . .
C2 C -0.0314(7) 0.0629(4) 0.7651(6) 0.0399(15) Uani 1 1 d . . .
H2A H -0.0832 0.0408 0.6990 0.048 Uiso 1 1 calc R . .
Cl3 Cl 0.20010(18) -0.00951(9) 0.69515(14) 0.0441(4) Uani 1 1 d . . .
C3 C -0.0972(6) 0.1086(3) 0.8411(6) 0.0377(14) Uani 1 1 d . . .
H3A H -0.1956 0.1189 0.8272 0.045 Uiso 1 1 calc R . .
C4 C -0.0214(6) 0.1402(3) 0.9390(5) 0.0291(12) Uani 1 1 d . . .
C5 C 0.1235(5) 0.1241(3) 0.9528(5) 0.0257(11) Uani 1 1 d . . .
C6 C -0.0888(6) 0.1885(3) 1.0287(5) 0.0335(13) Uani 1 1 d . . .
H6A H -0.1883 0.1730 1.0380 0.040 Uiso 1 1 calc R . .
H6B H -0.0906 0.2387 0.9978 0.040 Uiso 1 1 calc R . .
C7 C -0.0083(6) 0.1865(3) 1.1512(5) 0.0338(13) Uani 1 1 d . . .
H7A H -0.0147 0.1375 1.1863 0.041 Uiso 1 1 calc R . .
H7B H -0.0517 0.2210 1.2068 0.041 Uiso 1 1 calc R . .
C8 C 0.1477(6) 0.2062(3) 1.1381(5) 0.0296(12) Uani 1 1 d . . .
H8A H 0.1542 0.2565 1.1083 0.035 Uiso 1 1 calc R . .
H8B H 0.1995 0.2034 1.2181 0.035 Uiso 1 1 calc R . .
C9 C 0.2152(5) 0.1563(3) 1.0517(5) 0.0252(11) Uani 1 1 d . . .
C10 C 0.4463(5) 0.1664(3) 1.1486(5) 0.0278(11) Uani 1 1 d . A .
C11 C 0.5293(6) 0.2260(3) 1.1214(5) 0.0291(12) Uani 1 1 d . . .
C12 C 0.6321(6) 0.2482(3) 1.2083(5) 0.0337(13) Uani 1 1 d . A .
H12A H 0.6896 0.2890 1.1928 0.040 Uiso 1 1 calc R . .
C13 C 0.6517(7) 0.2119(4) 1.3168(6) 0.0402(15) Uani 1 1 d . . .
H13A H 0.7245 0.2270 1.3740 0.048 Uiso 1 1 calc R A .
C14 C 0.5681(7) 0.1550(3) 1.3424(5) 0.0418(15) Uani 1 1 d . A .
H14A H 0.5811 0.1320 1.4190 0.050 Uiso 1 1 calc R . .
C15 C 0.4623(7) 0.1288(3) 1.2585(5) 0.0334(13) Uani 1 1 d . . .
C16 C 0.498(4) 0.2721(18) 1.012(3) 0.035(4) Uani 0.50 1 d PU A 1
H16A H 0.4910 0.2398 0.9408 0.043 Uiso 0.50 1 calc PR A 1
H16D H 0.4032 0.2940 1.0199 0.043 Uiso 0.50 1 calc PR A 1
C16' C 0.516(4) 0.2606(18) 0.993(3) 0.034(4) Uani 0.50 1 d PU A 2
H16B H 0.4489 0.2320 0.9403 0.041 Uiso 0.50 1 calc PR A 2
H16C H 0.6094 0.2609 0.9569 0.041 Uiso 0.50 1 calc PR A 2
C17 C 0.5959(14) 0.3302(7) 0.9848(12) 0.043(3) Uani 0.50 1 d PU A 1
H17A H 0.5672 0.3514 0.9061 0.065 Uiso 0.50 1 calc PR A 1
H17B H 0.6926 0.3108 0.9822 0.065 Uiso 0.50 1 calc PR A 1
H17C H 0.5935 0.3673 1.0477 0.065 Uiso 0.50 1 calc PR A 1
C17' C 0.4593(14) 0.3397(6) 1.0038(11) 0.040(3) Uani 0.50 1 d PU A 2
H17D H 0.4473 0.3610 0.9228 0.060 Uiso 0.50 1 calc PR A 2
H17E H 0.5278 0.3683 1.0533 0.060 Uiso 0.50 1 calc PR A 2
H17F H 0.3676 0.3392 1.0418 0.060 Uiso 0.50 1 calc PR A 2
C18 C 0.354(3) 0.065(2) 1.277(3) 0.040(4) Uani 0.50 1 d PU A 1
H18A H 0.2559 0.0845 1.2718 0.048 Uiso 0.50 1 calc PR A 1
H18B H 0.3624 0.0292 1.2119 0.048 Uiso 0.50 1 calc PR A 1
C18' C 0.388(3) 0.063(2) 1.295(3) 0.042(4) Uani 0.50 1 d PU A 2
H18C H 0.3275 0.0455 1.2251 0.051 Uiso 0.50 1 calc PR A 2
H18D H 0.4595 0.0253 1.3158 0.051 Uiso 0.50 1 calc PR A 2
C19 C 0.3816(15) 0.0278(7) 1.4008(11) 0.042(3) Uani 0.50 1 d PU A 1
H19A H 0.3125 -0.0112 1.4091 0.063 Uiso 0.50 1 calc PR A 1
H19B H 0.3716 0.0631 1.4658 0.063 Uiso 0.50 1 calc PR A 1
H19C H 0.4781 0.0078 1.4060 0.063 Uiso 0.50 1 calc PR A 1
C19' C 0.2998(17) 0.0749(9) 1.3979(13) 0.054(3) Uani 0.50 1 d PU A 2
H19D H 0.2537 0.0294 1.4187 0.082 Uiso 0.50 1 calc PR A 2
H19E H 0.2270 0.1112 1.3766 0.082 Uiso 0.50 1 calc PR A 2
H19F H 0.3595 0.0918 1.4674 0.082 Uiso 0.50 1 calc PR A 2

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 0.0245(4) 0.0228(4) 0.0299(4) -0.0009(3) 0.0065(3) 0.0009(3)
Cl1 0.0430(8) 0.0334(8) 0.0393(8) 0.0080(6) 0.0126(6) 0.0003(6)
N1 0.028(2) 0.029(2) 0.025(2) -0.0008(18) 0.0071(18) -0.0011(19)
C1 0.028(3) 0.037(3) 0.025(3) 0.001(2) 0.004(2) -0.005(2)
Cl2 0.0251(7) 0.0270(7) 0.0431(8) 0.0022(6) 0.0063(6) -0.0013(5)
N2 0.025(2) 0.029(2) 0.025(2) -0.0006(18) 0.0041(18) 0.0025(18)
C2 0.034(3) 0.054(4) 0.031(3) -0.002(3) 0.000(3) -0.013(3)
Cl3 0.0474(9) 0.0451(9) 0.0404(8) -0.0147(7) 0.0087(7) -0.0028(7)
C3 0.024(3) 0.048(4) 0.042(3) -0.002(3) 0.002(2) -0.009(3)
C4 0.024(3) 0.030(3) 0.033(3) 0.002(2) 0.004(2) -0.004(2)
C5 0.020(2) 0.026(3) 0.030(3) 0.002(2) 0.001(2) 0.000(2)
C6 0.025(3) 0.032(3) 0.043(3) -0.003(3) 0.002(2) -0.003(2)
C7 0.032(3) 0.034(3) 0.036(3) -0.011(2) 0.013(2) -0.002(2)
C8 0.026(3) 0.029(3) 0.035(3) -0.005(2) 0.004(2) 0.002(2)
C9 0.025(3) 0.022(3) 0.028(3) 0.000(2) 0.005(2) -0.001(2)
C10 0.023(3) 0.028(3) 0.033(3) -0.007(2) 0.003(2) 0.005(2)
C11 0.021(3) 0.035(3) 0.031(3) -0.003(2) -0.001(2) 0.003(2)
C12 0.022(3) 0.036(3) 0.043(3) -0.014(3) -0.003(2) 0.000(2)
C13 0.037(3) 0.047(4) 0.035(3) -0.008(3) -0.015(3) 0.013(3)
C14 0.055(4) 0.045(4) 0.024(3) -0.003(3) -0.006(3) 0.017(3)
C15 0.047(4) 0.030(3) 0.023(3) 0.000(2) 0.004(2) 0.008(3)
C16 0.041(8) 0.035(9) 0.029(9) -0.005(7) -0.011(7) -0.015(7)
C16' 0.041(8) 0.032(9) 0.028(9) -0.008(6) -0.006(6) -0.008(6)
C17 0.048(6) 0.046(6) 0.036(6) -0.006(5) 0.007(5) -0.015(6)
C17' 0.052(7) 0.032(6) 0.035(6) -0.005(5) -0.008(5) -0.008(5)
C18 0.053(11) 0.042(6) 0.024(8) 0.000(6) 0.000(8) -0.005(8)
C18' 0.056(11) 0.042(6) 0.028(8) -0.004(6) -0.007(8) -0.003(8)
C19 0.057(8) 0.038(6) 0.031(6) 0.002(5) 0.003(5) -0.002(6)
C19' 0.058(8) 0.062(8) 0.043(7) -0.005(6) 0.003(6) -0.013(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 N2 2.030(4) . ?
Ni1 N1 2.077(5) . ?
Ni1 Cl1 2.2766(16) . ?
Ni1 Cl2 2.3403(15) 3_657 ?
Ni1 Cl2 2.3789(16) . ?
N1 C1 1.327(7) . ?
N1 C5 1.352(7) . ?
C1 C2 1.404(8) . ?
C1 Cl3 1.717(6) . ?
Cl2 Ni1 2.3403(15) 3_657 ?
N2 C9 1.288(7) . ?
N2 C10 1.464(7) . ?
C2 C3 1.364(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(7) . ?
C4 C6 1.502(8) . ?
C5 C9 1.482(7) . ?
C6 C7 1.517(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.495(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.395(8) . ?
C10 C15 1.402(8) . ?
C11 C12 1.389(8) . ?
C11 C16 1.50(4) . ?
C11 C16' 1.56(4) . ?
C12 C13 1.379(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.356(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.410(9) . ?
C14 H14A 0.9500 . ?
C15 C18' 1.47(4) . ?
C15 C18 1.58(4) . ?
C16 C17 1.45(4) . ?
C16 H16A 0.9900 . ?
C16 H16D 0.9900 . ?
C16' C17' 1.56(3) . ?
C16' H16B 0.9900 . ?
C16' H16C 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 C19 1.54(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18' C19' 1.46(4) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 79.10(18) . . ?
N2 Ni1 Cl1 110.73(14) . . ?
N1 Ni1 Cl1 93.77(13) . . ?
N2 Ni1 Cl2 105.60(13) . 3_657 ?
N1 Ni1 Cl2 88.48(13) . 3_657 ?
Cl1 Ni1 Cl2 143.37(6) . 3_657 ?
N2 Ni1 Cl2 97.11(13) . . ?
N1 Ni1 Cl2 171.25(13) . . ?
Cl1 Ni1 Cl2 94.95(6) . . ?
Cl2 Ni1 Cl2 84.94(5) 3_657 . ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Ni1 128.7(4) . . ?
C5 N1 Ni1 113.1(3) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 Cl3 117.6(4) . . ?
C2 C1 Cl3 119.9(4) . . ?
Ni1 Cl2 Ni1 95.06(5) 3_657 . ?
C9 N2 C10 119.7(4) . . ?
C9 N2 Ni1 117.0(4) . . ?
C10 N2 Ni1 123.3(3) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C6 123.2(5) . . ?
C5 C4 C6 119.9(5) . . ?
N1 C5 C4 123.2(5) . . ?
N1 C5 C9 115.3(4) . . ?
C4 C5 C9 121.5(5) . . ?
C4 C6 C7 111.5(5) . . ?
C4 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 110.3(5) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 110.8(4) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C5 115.5(5) . . ?
N2 C9 C8 126.4(5) . . ?
C5 C9 C8 118.0(5) . . ?
C11 C10 C15 123.0(5) . . ?
C11 C10 N2 118.3(5) . . ?
C15 C10 N2 118.5(5) . . ?
C12 C11 C10 117.6(5) . . ?
C12 C11 C16 119.3(14) . . ?
C10 C11 C16 122.6(14) . . ?
C12 C11 C16' 122.0(15) . . ?
C10 C11 C16' 120.2(15) . . ?
C16 C11 C16' 13(2) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.8(6) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C10 C15 C14 116.1(6) . . ?
C10 C15 C18' 128.0(12) . . ?
C14 C15 C18' 115.7(12) . . ?
C10 C15 C18 116.3(11) . . ?
C14 C15 C18 127.4(11) . . ?
C18' C15 C18 13.2(19) . . ?
C17 C16 C11 119(3) . . ?
C17 C16 H16A 107.5 . . ?
C11 C16 H16A 107.5 . . ?
C17 C16 H16D 107.5 . . ?
C11 C16 H16D 107.5 . . ?
H16A C16 H16D 107.0 . . ?
C11 C16' C17' 109.3(18) . . ?
C11 C16' H16B 109.8 . . ?
C17' C16' H16B 109.8 . . ?
C11 C16' H16C 109.8 . . ?
C17' C16' H16C 109.8 . . ?
H16B C16' H16C 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 C15 111.9(18) . . ?
C19 C18 H18A 109.2 . . ?
C15 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C15 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19' C18' C15 113(3) . . ?
C19' C18' H18C 109.0 . . ?
C15 C18' H18C 109.0 . . ?
C19' C18' H18D 109.0 . . ?
C15 C18' H18D 109.0 . . ?
H18C C18' H18D 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C1 -179.6(5) . . . . ?
Cl1 Ni1 N1 C1 70.0(5) . . . . ?
Cl2 Ni1 N1 C1 -73.4(5) 3_657 . . . ?
Cl2 Ni1 N1 C1 -114.6(8) . . . . ?
N2 Ni1 N1 C5 -0.8(4) . . . . ?
Cl1 Ni1 N1 C5 -111.2(4) . . . . ?
Cl2 Ni1 N1 C5 105.4(4) 3_657 . . . ?
Cl2 Ni1 N1 C5 64.2(10) . . . . ?
C5 N1 C1 C2 2.0(8) . . . . ?
Ni1 N1 C1 C2 -179.2(4) . . . . ?
C5 N1 C1 Cl3 -177.1(4) . . . . ?
Ni1 N1 C1 Cl3 1.6(7) . . . . ?
N2 Ni1 Cl2 Ni1 105.13(13) . . . 3_657 ?
N1 Ni1 Cl2 Ni1 41.4(9) . . . 3_657 ?
Cl1 Ni1 Cl2 Ni1 -143.23(6) . . . 3_657 ?
Cl2 Ni1 Cl2 Ni1 0.0 3_657 . . 3_657 ?
N1 Ni1 N2 C9 0.5(4) . . . . ?
Cl1 Ni1 N2 C9 90.4(4) . . . . ?
Cl2 Ni1 N2 C9 -84.8(4) 3_657 . . . ?
Cl2 Ni1 N2 C9 -171.5(4) . . . . ?
N1 Ni1 N2 C10 179.9(4) . . . . ?
Cl1 Ni1 N2 C10 -90.1(4) . . . . ?
Cl2 Ni1 N2 C10 94.6(4) 3_657 . . . ?
Cl2 Ni1 N2 C10 7.9(4) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
Cl3 C1 C2 C3 178.3(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C2 C3 C4 C6 -177.5(6) . . . . ?
C1 N1 C5 C4 -1.5(8) . . . . ?
Ni1 N1 C5 C4 179.6(4) . . . . ?
C1 N1 C5 C9 179.9(5) . . . . ?
Ni1 N1 C5 C9 1.0(6) . . . . ?
C3 C4 C5 N1 -0.2(8) . . . . ?
C6 C4 C5 N1 178.8(5) . . . . ?
C3 C4 C5 C9 178.3(5) . . . . ?
C6 C4 C5 C9 -2.7(8) . . . . ?
C3 C4 C6 C7 153.0(6) . . . . ?
C5 C4 C6 C7 -26.0(7) . . . . ?
C4 C6 C7 C8 55.9(6) . . . . ?
C6 C7 C8 C9 -57.6(6) . . . . ?
C10 N2 C9 C5 -179.6(4) . . . . ?
Ni1 N2 C9 C5 -0.1(6) . . . . ?
C10 N2 C9 C8 0.5(8) . . . . ?
Ni1 N2 C9 C8 180.0(4) . . . . ?
N1 C5 C9 N2 -0.6(7) . . . . ?
C4 C5 C9 N2 -179.2(5) . . . . ?
N1 C5 C9 C8 179.3(5) . . . . ?
C4 C5 C9 C8 0.7(8) . . . . ?
C7 C8 C9 N2 -150.6(5) . . . . ?
C7 C8 C9 C5 29.5(7) . . . . ?
C9 N2 C10 C11 -97.7(6) . . . . ?
Ni1 N2 C10 C11 82.9(5) . . . . ?
C9 N2 C10 C15 87.8(6) . . . . ?
Ni1 N2 C10 C15 -91.6(5) . . . . ?
C15 C10 C11 C12 0.1(8) . . . . ?
N2 C10 C11 C12 -174.1(5) . . . . ?
C15 C10 C11 C16 -171.1(14) . . . . ?
N2 C10 C11 C16 14.7(15) . . . . ?
C15 C10 C11 C16' 174.3(13) . . . . ?
N2 C10 C11 C16' 0.0(14) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C16 C11 C12 C13 172.1(14) . . . . ?
C16' C11 C12 C13 -173.4(13) . . . . ?
C11 C12 C13 C14 -2.0(9) . . . . ?
C12 C13 C14 C15 2.5(10) . . . . ?
C11 C10 C15 C14 0.4(8) . . . . ?
N2 C10 C15 C14 174.6(5) . . . . ?
C11 C10 C15 C18' -175.9(19) . . . . ?
N2 C10 C15 C18' -2(2) . . . . ?
C11 C10 C15 C18 176.8(16) . . . . ?
N2 C10 C15 C18 -9.0(17) . . . . ?
C13 C14 C15 C10 -1.7(9) . . . . ?
C13 C14 C15 C18' 175.1(17) . . . . ?
C13 C14 C15 C18 -177.6(18) . . . . ?
C12 C11 C16 C17 14(3) . . . . ?
C10 C11 C16 C17 -175.4(14) . . . . ?
C16' C11 C16 C17 -92(13) . . . . ?
C12 C11 C16' C17' -70(3) . . . . ?
C10 C11 C16' C17' 116.5(19) . . . . ?
C16 C11 C16' C17' 12(11) . . . . ?
C10 C15 C18 C19 180.0(15) . . . . ?
C14 C15 C18 C19 -4(3) . . . . ?
C18' C15 C18 C19 26(10) . . . . ?
C10 C15 C18' C19' -116.5(18) . . . . ?
C14 C15 C18' C19' 67(2) . . . . ?
C18 C15 C18' C19' -87(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.233

#===END

data_Ni3
_database_code_depnum_ccdc_archive 'CCDC 779269'
#TrackingRef '- CIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H31 Cl3 N2 Ni O'
_chemical_formula_weight         516.56

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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                   11.597(2)
_cell_length_b                   17.402(4)
_cell_length_c                   12.326(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.83(3)
_cell_angle_gamma                90.00
_cell_volume                     2450.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.7363
_exptl_absorpt_correction_T_max  0.9293

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19496
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.42
_reflns_number_total             5525
_reflns_number_gt                4705
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0798P)^2^+17.8935P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5525
_refine_ls_number_parameters     303
_refine_ls_number_restraints     67
_refine_ls_R_factor_ref          0.1804
_refine_ls_R_factor_gt           0.1587
_refine_ls_wR_factor_ref         0.3330
_refine_ls_wR_factor_gt          0.3174
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_restrained_S_all      1.403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.08046(11) 0.10868(7) 0.20257(10) 0.0318(4) Uani 1 1 d . . .
Cl1 Cl 0.1059(3) 0.23837(16) 0.2158(3) 0.0574(8) Uani 1 1 d . . .
N1 N 0.0388(7) 0.1075(5) 0.3599(7) 0.037(2) Uani 1 1 d . . .
O1 O 0.1216(8) 0.1026(5) 0.0485(6) 0.053(2) Uani 1 1 d D . .
H1O1 H 0.092(12) 0.072(8) 0.012(11) 0.063 Uiso 1 1 d D . .
C1 C -0.0582(9) 0.1315(6) 0.3930(8) 0.036(2) Uani 1 1 d . . .
Cl2 Cl -0.0430(2) 0.00429(15) 0.1558(2) 0.0382(6) Uani 1 1 d . . .
N2 N 0.2344(7) 0.0676(5) 0.2910(7) 0.036(2) Uani 1 1 d . A .
C2 C -0.0738(9) 0.1304(6) 0.5031(9) 0.041(3) Uani 1 1 d . . .
H2A H -0.1454 0.1463 0.5236 0.050 Uiso 1 1 calc R . .
Cl3 Cl -0.1691(2) 0.16269(19) 0.2926(3) 0.0533(8) Uani 1 1 d . . .
C3 C 0.0190(10) 0.1051(6) 0.5814(9) 0.044(3) Uani 1 1 d . A .
H3A H 0.0106 0.1034 0.6567 0.052 Uiso 1 1 calc R . .
C4 C 0.1241(9) 0.0823(6) 0.5514(8) 0.036(2) Uani 1 1 d . . .
C5 C 0.1297(8) 0.0835(6) 0.4397(9) 0.033(2) Uani 1 1 d . A .
C6 C 0.224(3) 0.062(3) 0.630(3) 0.043(3) Uani 0.676(19) 1 d PU A 1
H6A H 0.2162 0.0072 0.6518 0.051 Uiso 0.676(19) 1 calc PR A 1
H6B H 0.2261 0.0935 0.6969 0.051 Uiso 0.676(19) 1 calc PR A 1
C6' C 0.241(6) 0.055(6) 0.640(7) 0.043(4) Uani 0.324(19) 1 d PU A 2
H6'A H 0.2837 0.1006 0.6742 0.051 Uiso 0.324(19) 1 calc PR A 2
H6'B H 0.2166 0.0236 0.6995 0.051 Uiso 0.324(19) 1 calc PR A 2
C7 C 0.3428(14) 0.0717(11) 0.5859(12) 0.043(3) Uani 0.676(19) 1 d PU A 1
H7A H 0.3573 0.1268 0.5734 0.051 Uiso 0.676(19) 1 calc PR A 1
H7B H 0.4087 0.0515 0.6401 0.051 Uiso 0.676(19) 1 calc PR A 1
C7' C 0.316(3) 0.009(2) 0.579(3) 0.043(3) Uani 0.324(19) 1 d PU A 2
H7'1 H 0.3879 -0.0064 0.6297 0.052 Uiso 0.324(19) 1 calc PR A 2
H7'2 H 0.2741 -0.0378 0.5500 0.052 Uiso 0.324(19) 1 calc PR A 2
C8 C 0.3325(19) 0.0267(13) 0.4763(18) 0.041(3) Uani 0.676(19) 1 d PU A 1
H8A H 0.4071 0.0295 0.4477 0.050 Uiso 0.676(19) 1 calc PR A 1
H8B H 0.3151 -0.0280 0.4884 0.050 Uiso 0.676(19) 1 calc PR A 1
C8' C 0.349(4) 0.052(3) 0.488(4) 0.043(4) Uani 0.324(19) 1 d PU A 2
H8'A H 0.4112 0.0243 0.4577 0.052 Uiso 0.324(19) 1 calc PR A 2
H8'B H 0.3799 0.1033 0.5136 0.052 Uiso 0.324(19) 1 calc PR A 2
C9 C 0.2364(9) 0.0615(6) 0.3957(8) 0.036(2) Uani 1 1 d . . .
C10 C 0.3392(9) 0.0510(8) 0.2443(8) 0.043(3) Uani 1 1 d . . .
C11 C 0.4271(10) 0.1061(8) 0.2521(10) 0.052(3) Uani 1 1 d . A .
C12 C 0.5241(11) 0.0908(10) 0.2008(11) 0.065(4) Uani 1 1 d . . .
H12A H 0.5841 0.1283 0.2036 0.078 Uiso 1 1 calc R A .
C13 C 0.5337(12) 0.0242(11) 0.1478(10) 0.070(5) Uani 1 1 d . A .
H13A H 0.6014 0.0144 0.1161 0.084 Uiso 1 1 calc R . .
C14 C 0.4438(11) -0.0312(9) 0.1392(9) 0.059(4) Uani 1 1 d . . .
H14A H 0.4506 -0.0777 0.1006 0.071 Uiso 1 1 calc R A .
C15 C 0.3447(10) -0.0179(8) 0.1870(9) 0.050(3) Uani 1 1 d . A .
C16 C 0.2501(11) -0.0788(8) 0.1807(12) 0.064(4) Uani 1 1 d . . .
H16A H 0.1752 -0.0512 0.1845 0.077 Uiso 1 1 calc R A .
C17 C 0.2715(15) -0.1348(10) 0.2802(13) 0.086(5) Uani 1 1 d . A .
H17A H 0.2839 -0.1053 0.3489 0.129 Uiso 1 1 calc R . .
H17B H 0.3409 -0.1662 0.2764 0.129 Uiso 1 1 calc R . .
H17C H 0.2032 -0.1684 0.2781 0.129 Uiso 1 1 calc R . .
C18 C 0.2301(15) -0.1250(10) 0.0735(12) 0.084(5) Uani 1 1 d . A .
H18A H 0.2165 -0.0897 0.0107 0.126 Uiso 1 1 calc R . .
H18B H 0.1617 -0.1584 0.0717 0.126 Uiso 1 1 calc R . .
H18C H 0.2993 -0.1565 0.0695 0.126 Uiso 1 1 calc R . .
C19 C 0.4209(11) 0.1842(8) 0.3090(11) 0.056(3) Uani 1 1 d . . .
H19A H 0.3458 0.1858 0.3386 0.067 Uiso 1 1 calc R A .
C20 C 0.5237(11) 0.1948(10) 0.4088(12) 0.073(4) Uani 1 1 d . A .
H20A H 0.5240 0.1517 0.4601 0.109 Uiso 1 1 calc R . .
H20B H 0.5129 0.2430 0.4469 0.109 Uiso 1 1 calc R . .
H20C H 0.5984 0.1963 0.3818 0.109 Uiso 1 1 calc R . .
C21 C 0.4205(14) 0.2523(10) 0.2297(13) 0.085(5) Uani 1 1 d . A .
H21A H 0.3557 0.2465 0.1679 0.128 Uiso 1 1 calc R . .
H21B H 0.4948 0.2536 0.2019 0.128 Uiso 1 1 calc R . .
H21C H 0.4108 0.3003 0.2688 0.128 Uiso 1 1 calc R . .
C22 C 0.1636(16) 0.1602(10) -0.0195(11) 0.078(5) Uani 1 1 d . . .
H22A H 0.1049 0.1675 -0.0871 0.093 Uiso 1 1 calc R . .
H22B H 0.1723 0.2096 0.0208 0.093 Uiso 1 1 calc R . .
C23 C 0.270(2) 0.1403(15) -0.0487(18) 0.129(8) Uani 1 1 d . . .
H23A H 0.2951 0.1813 -0.0938 0.193 Uiso 1 1 calc R . .
H23B H 0.2608 0.0924 -0.0909 0.193 Uiso 1 1 calc R . .
H23C H 0.3282 0.1333 0.0179 0.193 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 0.0297(7) 0.0342(7) 0.0283(6) 0.0020(5) -0.0045(5) 0.0019(5)
Cl1 0.075(2) 0.0339(14) 0.0571(18) -0.0011(13) -0.0061(16) -0.0024(14)
N1 0.031(4) 0.037(5) 0.039(5) -0.009(4) -0.006(4) -0.001(4)
O1 0.067(6) 0.065(6) 0.023(4) -0.005(4) -0.001(4) -0.024(5)
C1 0.036(6) 0.037(5) 0.035(5) -0.002(4) 0.005(4) 0.005(4)
Cl2 0.0394(14) 0.0419(14) 0.0323(12) -0.0043(10) 0.0032(10) -0.0066(11)
N2 0.024(4) 0.047(5) 0.036(5) 0.003(4) -0.001(3) 0.005(4)
C2 0.030(6) 0.041(6) 0.054(7) -0.007(5) 0.009(5) -0.002(4)
Cl3 0.0325(14) 0.066(2) 0.0578(18) -0.0029(15) -0.0024(13) 0.0167(13)
C3 0.052(7) 0.046(6) 0.033(6) -0.016(5) 0.005(5) -0.009(5)
C4 0.036(6) 0.040(6) 0.033(5) 0.002(4) 0.008(4) -0.005(4)
C5 0.019(5) 0.034(5) 0.045(6) 0.002(4) 0.006(4) -0.003(4)
C6 0.036(8) 0.061(8) 0.027(7) 0.005(6) -0.005(6) 0.004(7)
C6' 0.035(8) 0.061(9) 0.028(7) 0.005(7) -0.006(7) 0.004(7)
C7 0.035(6) 0.062(8) 0.028(5) 0.004(5) -0.007(5) 0.003(6)
C7' 0.035(7) 0.062(8) 0.029(6) 0.004(6) -0.006(6) 0.005(7)
C8 0.032(7) 0.059(9) 0.030(6) 0.002(7) -0.003(5) 0.006(7)
C8' 0.033(8) 0.062(10) 0.031(7) 0.002(8) -0.006(7) 0.005(8)
C9 0.033(5) 0.042(6) 0.027(5) -0.002(4) -0.009(4) 0.003(4)
C10 0.032(6) 0.076(8) 0.021(5) 0.008(5) 0.001(4) 0.007(5)
C11 0.035(6) 0.077(9) 0.043(6) 0.012(6) 0.002(5) 0.007(6)
C12 0.038(7) 0.105(12) 0.051(8) 0.006(8) 0.003(6) 0.000(7)
C13 0.039(7) 0.142(15) 0.030(6) 0.007(8) 0.009(5) 0.029(9)
C14 0.044(7) 0.093(10) 0.036(6) -0.006(6) -0.004(5) 0.035(7)
C15 0.040(6) 0.073(8) 0.033(6) -0.001(6) 0.000(5) 0.023(6)
C16 0.044(7) 0.069(9) 0.075(10) -0.010(7) 0.002(7) 0.021(7)
C17 0.097(13) 0.101(13) 0.067(10) -0.010(9) 0.033(9) 0.014(10)
C18 0.098(12) 0.084(12) 0.060(9) -0.010(8) -0.013(9) 0.015(10)
C19 0.037(6) 0.065(8) 0.062(8) 0.009(7) -0.002(6) -0.009(6)
C20 0.037(7) 0.113(13) 0.068(9) -0.014(9) 0.007(7) -0.015(8)
C21 0.081(11) 0.086(11) 0.082(11) 0.014(9) -0.007(9) -0.035(9)
C22 0.112(14) 0.090(12) 0.035(7) -0.004(7) 0.022(8) -0.045(10)
C23 0.121(18) 0.16(2) 0.102(16) 0.035(15) -0.006(14) 0.004(16)

_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 2.038(8) . ?
Ni1 N2 2.054(8) . ?
Ni1 N1 2.077(9) . ?
Ni1 Cl1 2.278(3) . ?
Ni1 Cl2 2.324(3) . ?
N1 C1 1.327(13) . ?
N1 C5 1.379(12) . ?
O1 C22 1.444(15) . ?
O1 H1O1 0.75(13) . ?
C1 C2 1.400(15) . ?
C1 Cl3 1.714(10) . ?
N2 C9 1.292(13) . ?
N2 C10 1.460(13) . ?
C2 C3 1.389(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(14) . ?
C4 C6 1.43(3) . ?
C4 C6' 1.66(6) . ?
C5 C9 1.482(14) . ?
C6 C7 1.58(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6' C7' 1.48(9) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7 C8 1.55(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7' C8' 1.45(6) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8 C9 1.49(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8' C9 1.59(5) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C10 C11 1.390(17) . ?
C10 C15 1.398(17) . ?
C11 C12 1.408(17) . ?
C11 C19 1.537(19) . ?
C12 C13 1.34(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.518(19) . ?
C16 C18 1.530(19) . ?
C16 C17 1.55(2) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.535(19) . ?
C19 C20 1.572(17) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.38(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 99.0(4) . . ?
O1 Ni1 N1 176.4(4) . . ?
N2 Ni1 N1 79.7(3) . . ?
O1 Ni1 Cl1 94.0(3) . . ?
N2 Ni1 Cl1 102.5(3) . . ?
N1 Ni1 Cl1 89.5(3) . . ?
O1 Ni1 Cl2 87.7(2) . . ?
N2 Ni1 Cl2 107.6(3) . . ?
N1 Ni1 Cl2 89.5(2) . . ?
Cl1 Ni1 Cl2 149.19(12) . . ?
C1 N1 C5 117.5(9) . . ?
C1 N1 Ni1 128.9(7) . . ?
C5 N1 Ni1 113.4(7) . . ?
C22 O1 Ni1 131.4(8) . . ?
C22 O1 H1O1 108(10) . . ?
Ni1 O1 H1O1 116(10) . . ?
N1 C1 C2 123.4(10) . . ?
N1 C1 Cl3 116.6(8) . . ?
C2 C1 Cl3 120.0(8) . . ?
C9 N2 C10 120.2(8) . . ?
C9 N2 Ni1 115.1(7) . . ?
C10 N2 Ni1 124.5(6) . . ?
C3 C2 C1 117.7(10) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 121.0(10) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 116.9(10) . . ?
C5 C4 C6 120.6(18) . . ?
C3 C4 C6 122.5(18) . . ?
C5 C4 C6' 119(3) . . ?
C3 C4 C6' 124(3) . . ?
C6 C4 C6' 2(5) . . ?
N1 C5 C4 123.5(9) . . ?
N1 C5 C9 113.7(9) . . ?
C4 C5 C9 122.8(9) . . ?
C4 C6 C7 113(3) . . ?
C4 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7' C6' C4 108(5) . . ?
C7' C6' H6'A 110.2 . . ?
C4 C6' H6'A 110.2 . . ?
C7' C6' H6'B 110.2 . . ?
C4 C6' H6'B 110.2 . . ?
H6'A C6' H6'B 108.5 . . ?
C8 C7 C6 108(2) . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C8' C7' C6' 112(4) . . ?
C8' C7' H7'1 109.2 . . ?
C6' C7' H7'1 109.2 . . ?
C8' C7' H7'2 109.2 . . ?
C6' C7' H7'2 109.2 . . ?
H7'1 C7' H7'2 107.9 . . ?
C9 C8 C7 108.2(16) . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C7' C8' C9 108(3) . . ?
C7' C8' H8'A 110.1 . . ?
C9 C8' H8'A 110.1 . . ?
C7' C8' H8'B 110.1 . . ?
C9 C8' H8'B 110.1 . . ?
H8'A C8' H8'B 108.4 . . ?
N2 C9 C5 118.0(9) . . ?
N2 C9 C8 125.7(12) . . ?
C5 C9 C8 116.0(12) . . ?
N2 C9 C8' 127(2) . . ?
C5 C9 C8' 114(2) . . ?
C8 C9 C8' 18.1(19) . . ?
C11 C10 C15 122.0(11) . . ?
C11 C10 N2 119.0(11) . . ?
C15 C10 N2 118.8(10) . . ?
C10 C11 C12 118.1(13) . . ?
C10 C11 C19 123.4(11) . . ?
C12 C11 C19 118.4(12) . . ?
C13 C12 C11 121.3(14) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 120.3(12) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.4(13) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C10 117.8(13) . . ?
C14 C15 C16 120.1(12) . . ?
C10 C15 C16 122.0(11) . . ?
C15 C16 C18 114.4(13) . . ?
C15 C16 C17 112.4(12) . . ?
C18 C16 C17 109.4(13) . . ?
C15 C16 H16A 106.7 . . ?
C18 C16 H16A 106.7 . . ?
C17 C16 H16A 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C11 112.9(12) . . ?
C21 C19 C20 109.1(11) . . ?
C11 C19 C20 111.9(11) . . ?
C21 C19 H19A 107.6 . . ?
C11 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O1 112.4(17) . . ?
C23 C22 H22A 109.1 . . ?
O1 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
O1 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ni1 N1 C1 -116(5) . . . . ?
N2 Ni1 N1 C1 176.2(9) . . . . ?
Cl1 Ni1 N1 C1 73.4(9) . . . . ?
Cl2 Ni1 N1 C1 -75.8(9) . . . . ?
O1 Ni1 N1 C5 70(6) . . . . ?
N2 Ni1 N1 C5 1.6(7) . . . . ?
Cl1 Ni1 N1 C5 -101.2(7) . . . . ?
Cl2 Ni1 N1 C5 109.6(7) . . . . ?
N2 Ni1 O1 C22 -97.6(13) . . . . ?
N1 Ni1 O1 C22 -165(5) . . . . ?
Cl1 Ni1 O1 C22 5.7(13) . . . . ?
Cl2 Ni1 O1 C22 154.9(13) . . . . ?
C5 N1 C1 C2 -2.8(15) . . . . ?
Ni1 N1 C1 C2 -177.3(8) . . . . ?
C5 N1 C1 Cl3 178.8(7) . . . . ?
Ni1 N1 C1 Cl3 4.4(13) . . . . ?
O1 Ni1 N2 C9 -177.8(8) . . . . ?
N1 Ni1 N2 C9 -1.1(8) . . . . ?
Cl1 Ni1 N2 C9 86.0(8) . . . . ?
Cl2 Ni1 N2 C9 -87.3(8) . . . . ?
O1 Ni1 N2 C10 6.5(9) . . . . ?
N1 Ni1 N2 C10 -176.9(9) . . . . ?
Cl1 Ni1 N2 C10 -89.7(9) . . . . ?
Cl2 Ni1 N2 C10 96.9(9) . . . . ?
N1 C1 C2 C3 2.2(16) . . . . ?
Cl3 C1 C2 C3 -179.5(8) . . . . ?
C1 C2 C3 C4 0.5(16) . . . . ?
C2 C3 C4 C5 -2.3(16) . . . . ?
C2 C3 C4 C6 175(2) . . . . ?
C2 C3 C4 C6' 177(4) . . . . ?
C1 N1 C5 C4 0.9(15) . . . . ?
Ni1 N1 C5 C4 176.2(8) . . . . ?
C1 N1 C5 C9 -177.1(9) . . . . ?
Ni1 N1 C5 C9 -1.7(10) . . . . ?
C3 C4 C5 N1 1.6(15) . . . . ?
C6 C4 C5 N1 -176(2) . . . . ?
C6' C4 C5 N1 -178(4) . . . . ?
C3 C4 C5 C9 179.4(10) . . . . ?
C6 C4 C5 C9 2(3) . . . . ?
C6' C4 C5 C9 0(4) . . . . ?
C5 C4 C6 C7 22(4) . . . . ?
C3 C4 C6 C7 -155.7(19) . . . . ?
C5 C4 C6' C7' -21(7) . . . . ?
C3 C4 C6' C7' 160(4) . . . . ?
C4 C6 C7 C8 -54(3) . . . . ?
C4 C6' C7' C8' 57(7) . . . . ?
C6 C7 C8 C9 63(2) . . . . ?
C6' C7' C8' C9 -71(5) . . . . ?
C10 N2 C9 C5 176.5(10) . . . . ?
Ni1 N2 C9 C5 0.5(12) . . . . ?
C10 N2 C9 C8 -10.1(19) . . . . ?
Ni1 N2 C9 C8 174.0(12) . . . . ?
C10 N2 C9 C8' 12(3) . . . . ?
Ni1 N2 C9 C8' -164(2) . . . . ?
N1 C5 C9 N2 0.8(14) . . . . ?
C4 C5 C9 N2 -177.1(10) . . . . ?
N1 C5 C9 C8 -173.2(12) . . . . ?
C4 C5 C9 C8 8.8(17) . . . . ?
N1 C5 C9 C8' 167(2) . . . . ?
C4 C5 C9 C8' -11(2) . . . . ?
C7 C8 C9 N2 145.1(14) . . . . ?
C7 C8 C9 C5 -41.3(19) . . . . ?
C7 C8 C9 C8' 46(8) . . . . ?
C7' C8' C9 N2 -151(3) . . . . ?
C7' C8' C9 C5 44(4) . . . . ?
C7' C8' C9 C8 -57(7) . . . . ?
C9 N2 C10 C11 -79.0(13) . . . . ?
Ni1 N2 C10 C11 96.6(10) . . . . ?
C9 N2 C10 C15 105.0(12) . . . . ?
Ni1 N2 C10 C15 -79.4(12) . . . . ?
C15 C10 C11 C12 -0.3(17) . . . . ?
N2 C10 C11 C12 -176.2(10) . . . . ?
C15 C10 C11 C19 176.6(10) . . . . ?
N2 C10 C11 C19 0.7(16) . . . . ?
C10 C11 C12 C13 -1.6(19) . . . . ?
C19 C11 C12 C13 -178.7(12) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -1.0(19) . . . . ?
C13 C14 C15 C10 -0.9(16) . . . . ?
C13 C14 C15 C16 -178.0(11) . . . . ?
C11 C10 C15 C14 1.5(16) . . . . ?
N2 C10 C15 C14 177.4(9) . . . . ?
C11 C10 C15 C16 178.6(11) . . . . ?
N2 C10 C15 C16 -5.5(16) . . . . ?
C14 C15 C16 C18 -35.1(16) . . . . ?
C10 C15 C16 C18 147.9(12) . . . . ?
C14 C15 C16 C17 90.4(14) . . . . ?
C10 C15 C16 C17 -86.5(14) . . . . ?
C10 C11 C19 C21 -117.2(13) . . . . ?
C12 C11 C19 C21 59.7(15) . . . . ?
C10 C11 C19 C20 119.3(12) . . . . ?
C12 C11 C19 C20 -63.8(15) . . . . ?
Ni1 O1 C22 C23 121.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.188

#===END

data_Ni8
_database_code_depnum_ccdc_archive 'CCDC 779270'
#TrackingRef '- CIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 Cl2 N2 Ni'
_chemical_formula_weight         512.14

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'
Cl Cl 0.1484 0.1585 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.896(3)
_cell_length_b                   16.770(3)
_cell_length_c                   18.790(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5009.0(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_T_max  0.9303

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            37551
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5709
_reflns_number_gt                5276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0618P)^2^+29.1503P] 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         5709
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.1515
_refine_ls_R_factor_gt           0.1399
_refine_ls_wR_factor_ref         0.2953
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_restrained_S_all      1.463
_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 0.52392(6) 0.18990(7) 0.39469(5) 0.0360(3) Uani 1 1 d . . .
Cl1 Cl 0.5049(2) 0.1283(2) 0.29245(14) 0.0808(10) Uani 1 1 d . . .
C1 C 0.5517(5) 0.1200(5) 0.5453(4) 0.0396(19) Uani 1 1 d . . .
N1 N 0.5057(4) 0.1671(4) 0.5004(3) 0.0357(14) Uani 1 1 d . . .
N2 N 0.4225(4) 0.2595(4) 0.4102(3) 0.0318(14) Uani 1 1 d . . .
Cl2 Cl 0.64169(13) 0.26121(16) 0.40730(14) 0.0559(7) Uani 1 1 d . . .
C2 C 0.5394(5) 0.1259(6) 0.6191(4) 0.044(2) Uani 1 1 d . . .
H2A H 0.5692 0.0927 0.6497 0.053 Uiso 1 1 calc R . .
C3 C 0.4830(6) 0.1809(6) 0.6467(4) 0.049(2) Uani 1 1 d . . .
H3A H 0.4781 0.1867 0.6957 0.058 Uiso 1 1 calc R . .
C4 C 0.4336(5) 0.2275(5) 0.6016(4) 0.0400(19) Uani 1 1 d . . .
C5 C 0.4481(4) 0.2183(5) 0.5286(4) 0.0321(16) Uani 1 1 d . . .
C6 C 0.3687(6) 0.2846(6) 0.6292(4) 0.048(2) Uani 1 1 d . . .
H6A H 0.3900 0.3097 0.6721 0.057 Uiso 1 1 calc R . .
H6B H 0.3185 0.2550 0.6419 0.057 Uiso 1 1 calc R . .
C7 C 0.3453(6) 0.3492(6) 0.5760(5) 0.052(2) Uani 1 1 d . . .
H7A H 0.3914 0.3868 0.5715 0.062 Uiso 1 1 calc R . .
H7B H 0.2963 0.3780 0.5928 0.062 Uiso 1 1 calc R . .
C8 C 0.3263(5) 0.3120(6) 0.5030(4) 0.044(2) Uani 1 1 d . . .
H8A H 0.2773 0.2777 0.5069 0.053 Uiso 1 1 calc R . .
H8B H 0.3133 0.3539 0.4692 0.053 Uiso 1 1 calc R . .
C9 C 0.3991(4) 0.2643(5) 0.4760(4) 0.0320(16) Uani 1 1 d . . .
C10 C 0.3756(4) 0.3029(5) 0.3565(4) 0.0323(16) Uani 1 1 d . . .
C11 C 0.4072(5) 0.3774(5) 0.3333(4) 0.0336(16) Uani 1 1 d . . .
C12 C 0.3616(5) 0.4199(5) 0.2832(4) 0.0384(18) Uani 1 1 d . . .
H12A H 0.3802 0.4699 0.2686 0.046 Uiso 1 1 calc R . .
C13 C 0.2880(5) 0.3882(5) 0.2545(5) 0.044(2) Uani 1 1 d . . .
H13A H 0.2577 0.4176 0.2212 0.052 Uiso 1 1 calc R . .
C14 C 0.2591(5) 0.3136(5) 0.2749(4) 0.0359(17) Uani 1 1 d . . .
H14A H 0.2107 0.2930 0.2540 0.043 Uiso 1 1 calc R . .
C15 C 0.3019(5) 0.2687(5) 0.3266(4) 0.0338(17) Uani 1 1 d . . .
C16 C 0.6121(5) 0.0623(5) 0.5144(4) 0.0379(18) Uani 1 1 d . . .
C17 C 0.6825(6) 0.0379(6) 0.5535(5) 0.050(2) Uani 1 1 d . . .
H17A H 0.6932 0.0600 0.5979 0.059 Uiso 1 1 calc R . .
C18 C 0.7357(6) -0.0188(6) 0.5257(7) 0.066(3) Uani 1 1 d . . .
H18A H 0.7817 -0.0351 0.5526 0.079 Uiso 1 1 calc R . .
C19 C 0.7232(6) -0.0523(6) 0.4593(6) 0.060(3) Uani 1 1 d . . .
H19A H 0.7610 -0.0892 0.4409 0.071 Uiso 1 1 calc R . .
C20 C 0.6526(6) -0.0294(6) 0.4208(6) 0.054(2) Uani 1 1 d . . .
H20A H 0.6421 -0.0519 0.3765 0.064 Uiso 1 1 calc R . .
C21 C 0.5975(5) 0.0271(5) 0.4486(4) 0.0391(18) Uani 1 1 d . . .
H21A H 0.5501 0.0417 0.4227 0.047 Uiso 1 1 calc R . .
C22 C 0.4864(5) 0.4143(5) 0.3666(5) 0.0424(19) Uani 1 1 d . . .
H22A H 0.5087 0.3767 0.4018 0.051 Uiso 1 1 calc R . .
C23 C 0.4647(6) 0.4923(7) 0.4050(6) 0.065(3) Uani 1 1 d . . .
H23A H 0.4221 0.4824 0.4401 0.098 Uiso 1 1 calc R . .
H23B H 0.4443 0.5305 0.3711 0.098 Uiso 1 1 calc R . .
H23C H 0.5142 0.5129 0.4278 0.098 Uiso 1 1 calc R . .
C24 C 0.5553(5) 0.4300(6) 0.3107(5) 0.052(2) Uani 1 1 d . . .
H24A H 0.6039 0.4524 0.3336 0.079 Uiso 1 1 calc R . .
H24B H 0.5346 0.4667 0.2756 0.079 Uiso 1 1 calc R . .
H24C H 0.5705 0.3807 0.2880 0.079 Uiso 1 1 calc R . .
C25 C 0.2655(5) 0.1886(5) 0.3498(4) 0.0396(18) Uani 1 1 d . . .
H25A H 0.3011 0.1674 0.3880 0.048 Uiso 1 1 calc R . .
C26 C 0.2647(6) 0.1275(6) 0.2886(5) 0.056(2) Uani 1 1 d . . .
H26A H 0.3208 0.1207 0.2708 0.083 Uiso 1 1 calc R . .
H26B H 0.2289 0.1465 0.2511 0.083 Uiso 1 1 calc R . .
H26C H 0.2438 0.0774 0.3058 0.083 Uiso 1 1 calc R . .
C27 C 0.1755(5) 0.2001(6) 0.3801(5) 0.052(2) Uani 1 1 d . . .
H27A H 0.1770 0.2385 0.4180 0.077 Uiso 1 1 calc R . .
H27B H 0.1550 0.1501 0.3979 0.077 Uiso 1 1 calc R . .
H27C H 0.1390 0.2189 0.3430 0.077 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 0.0246(5) 0.0539(7) 0.0294(5) 0.0023(4) -0.0006(4) 0.0034(4)
Cl1 0.0811(19) 0.113(2) 0.0489(14) -0.0337(15) -0.0243(13) 0.0422(18)
C1 0.028(4) 0.055(5) 0.036(4) 0.007(4) -0.005(3) -0.010(4)
N1 0.027(3) 0.048(4) 0.032(3) 0.001(3) -0.002(2) -0.003(3)
N2 0.026(3) 0.040(4) 0.030(3) 0.002(3) -0.005(2) 0.002(3)
Cl2 0.0273(9) 0.0729(16) 0.0674(15) 0.0201(12) -0.0050(9) -0.0068(10)
C2 0.038(4) 0.059(6) 0.036(4) 0.009(4) -0.006(3) -0.005(4)
C3 0.050(5) 0.071(6) 0.025(4) 0.000(4) -0.004(3) -0.014(5)
C4 0.036(4) 0.058(5) 0.026(4) -0.001(4) 0.003(3) -0.012(4)
C5 0.022(3) 0.038(4) 0.036(4) 0.005(3) 0.000(3) -0.014(3)
C6 0.042(5) 0.069(6) 0.032(4) -0.008(4) 0.004(3) -0.003(4)
C7 0.049(5) 0.057(6) 0.050(5) -0.007(4) 0.011(4) 0.000(5)
C8 0.041(4) 0.054(5) 0.037(4) 0.009(4) 0.008(3) 0.001(4)
C9 0.026(3) 0.038(4) 0.032(4) 0.000(3) 0.003(3) -0.006(3)
C10 0.020(3) 0.044(5) 0.033(4) -0.003(3) 0.001(3) 0.004(3)
C11 0.031(4) 0.041(5) 0.029(4) -0.002(3) 0.001(3) 0.000(3)
C12 0.027(4) 0.048(5) 0.040(4) 0.008(4) 0.004(3) 0.000(3)
C13 0.034(4) 0.058(6) 0.039(4) 0.007(4) -0.001(3) 0.007(4)
C14 0.026(3) 0.047(5) 0.035(4) 0.001(3) -0.007(3) 0.002(3)
C15 0.028(4) 0.042(5) 0.032(4) 0.000(3) 0.006(3) 0.001(3)
C16 0.029(4) 0.046(5) 0.039(4) 0.015(4) 0.003(3) 0.001(3)
C17 0.048(5) 0.052(6) 0.049(5) 0.008(4) -0.012(4) 0.000(4)
C18 0.043(5) 0.056(7) 0.100(9) 0.032(6) -0.009(5) 0.014(5)
C19 0.044(5) 0.047(6) 0.088(8) 0.000(5) 0.008(5) 0.005(4)
C20 0.050(5) 0.055(6) 0.055(6) 0.005(4) 0.011(4) -0.005(5)
C21 0.037(4) 0.040(5) 0.040(4) 0.008(4) 0.003(3) 0.004(4)
C22 0.027(4) 0.053(5) 0.047(5) -0.001(4) 0.003(3) -0.006(4)
C23 0.052(6) 0.072(7) 0.071(7) -0.028(6) 0.002(5) -0.011(5)
C24 0.030(4) 0.081(7) 0.045(5) 0.005(5) 0.000(4) -0.009(4)
C25 0.028(4) 0.050(5) 0.041(4) 0.006(4) -0.003(3) 0.000(4)
C26 0.058(6) 0.049(6) 0.060(6) -0.007(5) 0.001(5) -0.008(5)
C27 0.036(4) 0.053(6) 0.066(6) 0.012(5) 0.002(4) -0.005(4)

_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 N2 2.012(6) . ?
Ni1 N1 2.044(6) . ?
Ni1 Cl1 2.202(3) . ?
Ni1 Cl2 2.234(2) . ?
C1 N1 1.367(10) . ?
C1 C2 1.404(11) . ?
C1 C16 1.483(12) . ?
N1 C5 1.362(10) . ?
N2 C9 1.293(9) . ?
N2 C10 1.451(9) . ?
C2 C3 1.386(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(10) . ?
C4 C6 1.499(12) . ?
C5 C9 1.477(10) . ?
C6 C7 1.521(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.537(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.495(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.417(11) . ?
C10 C15 1.420(10) . ?
C11 C12 1.385(11) . ?
C11 C22 1.535(11) . ?
C12 C13 1.393(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.405(10) . ?
C14 H14A 0.9300 . ?
C15 C25 1.527(11) . ?
C16 C21 1.389(12) . ?
C16 C17 1.398(11) . ?
C17 C18 1.375(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.389(14) . ?
C19 H19A 0.9300 . ?
C20 C21 1.392(12) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.534(13) . ?
C22 C24 1.540(11) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.540(12) . ?
C25 C27 1.551(11) . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 Ni1 N1 81.6(3) . . ?
N2 Ni1 Cl1 106.79(19) . . ?
N1 Ni1 Cl1 137.8(2) . . ?
N2 Ni1 Cl2 110.2(2) . . ?
N1 Ni1 Cl2 96.68(19) . . ?
Cl1 Ni1 Cl2 117.29(13) . . ?
N1 C1 C2 119.6(8) . . ?
N1 C1 C16 118.9(7) . . ?
C2 C1 C16 121.5(8) . . ?
C5 N1 C1 118.9(7) . . ?
C5 N1 Ni1 110.8(5) . . ?
C1 N1 Ni1 129.2(5) . . ?
C9 N2 C10 119.1(6) . . ?
C9 N2 Ni1 113.9(5) . . ?
C10 N2 Ni1 127.0(5) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 116.1(8) . . ?
C3 C4 C6 122.4(7) . . ?
C5 C4 C6 121.5(8) . . ?
N1 C5 C4 124.2(7) . . ?
N1 C5 C9 115.1(6) . . ?
C4 C5 C9 120.7(7) . . ?
C4 C6 C7 113.3(7) . . ?
C4 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C4 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 110.2(8) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.5(7) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C5 117.1(7) . . ?
N2 C9 C8 125.5(7) . . ?
C5 C9 C8 117.5(6) . . ?
C11 C10 C15 121.8(7) . . ?
C11 C10 N2 118.3(6) . . ?
C15 C10 N2 119.8(7) . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 C22 120.0(7) . . ?
C10 C11 C22 121.4(7) . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 121.0(7) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C10 117.2(7) . . ?
C14 C15 C25 119.1(7) . . ?
C10 C15 C25 123.7(7) . . ?
C21 C16 C17 118.5(8) . . ?
C21 C16 C1 121.1(7) . . ?
C17 C16 C1 120.3(8) . . ?
C18 C17 C16 119.7(9) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 122.4(9) . . ?
C17 C18 H18A 118.8 . . ?
C19 C18 H18A 118.8 . . ?
C18 C19 C20 118.2(10) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
C19 C20 C21 120.0(10) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C16 C21 C20 121.2(8) . . ?
C16 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C23 C22 C11 110.5(7) . . ?
C23 C22 C24 109.5(8) . . ?
C11 C22 C24 112.0(7) . . ?
C23 C22 H22A 108.2 . . ?
C11 C22 H22A 108.2 . . ?
C24 C22 H22A 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 C26 112.0(7) . . ?
C15 C25 C27 110.2(7) . . ?
C26 C25 C27 110.4(7) . . ?
C15 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
C27 C25 H25A 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C5 -0.6(11) . . . . ?
C16 C1 N1 C5 177.9(7) . . . . ?
C2 C1 N1 Ni1 166.2(6) . . . . ?
C16 C1 N1 Ni1 -15.3(11) . . . . ?
N2 Ni1 N1 C5 -10.8(5) . . . . ?
Cl1 Ni1 N1 C5 -116.5(5) . . . . ?
Cl2 Ni1 N1 C5 98.8(5) . . . . ?
N2 Ni1 N1 C1 -178.4(7) . . . . ?
Cl1 Ni1 N1 C1 75.9(7) . . . . ?
Cl2 Ni1 N1 C1 -68.8(7) . . . . ?
N1 Ni1 N2 C9 6.3(5) . . . . ?
Cl1 Ni1 N2 C9 143.8(5) . . . . ?
Cl2 Ni1 N2 C9 -87.7(5) . . . . ?
N1 Ni1 N2 C10 -173.8(6) . . . . ?
Cl1 Ni1 N2 C10 -36.3(6) . . . . ?
Cl2 Ni1 N2 C10 92.1(6) . . . . ?
N1 C1 C2 C3 -2.1(12) . . . . ?
C16 C1 C2 C3 179.4(8) . . . . ?
C1 C2 C3 C4 4.2(13) . . . . ?
C2 C3 C4 C5 -3.4(12) . . . . ?
C2 C3 C4 C6 176.8(8) . . . . ?
C1 N1 C5 C4 1.3(11) . . . . ?
Ni1 N1 C5 C4 -167.8(6) . . . . ?
C1 N1 C5 C9 -177.6(6) . . . . ?
Ni1 N1 C5 C9 13.3(7) . . . . ?
C3 C4 C5 N1 0.7(12) . . . . ?
C6 C4 C5 N1 -179.5(7) . . . . ?
C3 C4 C5 C9 179.6(7) . . . . ?
C6 C4 C5 C9 -0.6(11) . . . . ?
C3 C4 C6 C7 159.1(8) . . . . ?
C5 C4 C6 C7 -20.6(11) . . . . ?
C4 C6 C7 C8 48.7(10) . . . . ?
C6 C7 C8 C9 -57.1(10) . . . . ?
C10 N2 C9 C5 179.3(6) . . . . ?
Ni1 N2 C9 C5 -0.9(8) . . . . ?
C10 N2 C9 C8 -0.2(12) . . . . ?
Ni1 N2 C9 C8 179.6(6) . . . . ?
N1 C5 C9 N2 -8.7(10) . . . . ?
C4 C5 C9 N2 172.3(7) . . . . ?
N1 C5 C9 C8 170.8(7) . . . . ?
C4 C5 C9 C8 -8.1(11) . . . . ?
C7 C8 C9 N2 -143.4(8) . . . . ?
C7 C8 C9 C5 37.1(10) . . . . ?
C9 N2 C10 C11 98.3(8) . . . . ?
Ni1 N2 C10 C11 -81.6(8) . . . . ?
C9 N2 C10 C15 -84.3(9) . . . . ?
Ni1 N2 C10 C15 95.8(7) . . . . ?
C15 C10 C11 C12 4.1(11) . . . . ?
N2 C10 C11 C12 -178.5(7) . . . . ?
C15 C10 C11 C22 179.4(7) . . . . ?
N2 C10 C11 C22 -3.3(10) . . . . ?
C10 C11 C12 C13 -2.4(12) . . . . ?
C22 C11 C12 C13 -177.7(7) . . . . ?
C11 C12 C13 C14 -0.5(13) . . . . ?
C12 C13 C14 C15 1.9(12) . . . . ?
C13 C14 C15 C10 -0.2(11) . . . . ?
C13 C14 C15 C25 177.1(7) . . . . ?
C11 C10 C15 C14 -2.8(11) . . . . ?
N2 C10 C15 C14 179.9(6) . . . . ?
C11 C10 C15 C25 -180.0(7) . . . . ?
N2 C10 C15 C25 2.7(11) . . . . ?
N1 C1 C16 C21 -30.9(11) . . . . ?
C2 C1 C16 C21 147.5(8) . . . . ?
N1 C1 C16 C17 153.4(8) . . . . ?
C2 C1 C16 C17 -28.1(12) . . . . ?
C21 C16 C17 C18 0.9(13) . . . . ?
C1 C16 C17 C18 176.6(8) . . . . ?
C16 C17 C18 C19 1.1(15) . . . . ?
C17 C18 C19 C20 -2.2(16) . . . . ?
C18 C19 C20 C21 1.3(14) . . . . ?
C17 C16 C21 C20 -1.8(12) . . . . ?
C1 C16 C21 C20 -177.5(8) . . . . ?
C19 C20 C21 C16 0.7(13) . . . . ?
C12 C11 C22 C23 59.5(10) . . . . ?
C10 C11 C22 C23 -115.7(9) . . . . ?
C12 C11 C22 C24 -62.9(10) . . . . ?
C10 C11 C22 C24 121.9(8) . . . . ?
C14 C15 C25 C26 64.8(9) . . . . ?
C10 C15 C25 C26 -118.1(8) . . . . ?
C14 C15 C25 C27 -58.5(10) . . . . ?
C10 C15 C25 C27 118.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.131

#===END

data_Ni10
_database_code_depnum_ccdc_archive 'CCDC 779271'
#TrackingRef '- CIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Cl2 N2 Ni'
_chemical_formula_weight         498.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.488(6)
_cell_length_b                   10.033(2)
_cell_length_c                   15.549(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.20(3)
_cell_angle_gamma                90.00
_cell_volume                     4801.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      25.50

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_T_max  0.9050

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27177
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4466
_reflns_number_gt                4286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0256P)^2^+21.5548P] 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         4466
_refine_ls_number_parameters     327
_refine_ls_number_restraints     142
_refine_ls_R_factor_ref          0.0959
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_restrained_S_all      1.370
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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 0.16486(2) 0.79187(7) 0.10079(4) 0.0399(2) Uani 1 1 d . . .
Cl1 Cl 0.16682(5) 0.76403(16) 0.24301(9) 0.0556(4) Uani 1 1 d . . .
N1 N 0.19692(15) 0.6266(4) 0.0764(3) 0.0424(11) Uani 1 1 d . . .
C1 C 0.2379(2) 0.5905(6) 0.1130(4) 0.0522(16) Uani 1 1 d . . .
N2 N 0.11448(15) 0.6962(5) 0.0246(3) 0.0445(11) Uani 1 1 d . A .
Cl2 Cl 0.16879(5) 0.98298(16) 0.03368(11) 0.0608(4) Uani 1 1 d . . .
C2 C 0.2510(2) 0.4574(7) 0.1040(4) 0.0643(19) Uani 1 1 d . . .
H2A H 0.2796 0.4297 0.1308 0.077 Uiso 1 1 calc R . .
C3 C 0.2222(3) 0.3682(7) 0.0563(5) 0.067(2) Uani 1 1 d . A .
H3A H 0.2310 0.2784 0.0518 0.081 Uiso 1 1 calc R . .
C4 C 0.1807(2) 0.4061(6) 0.0147(4) 0.0580(17) Uani 1 1 d D . .
C5 C 0.1696(2) 0.5363(5) 0.0281(3) 0.0474(14) Uani 1 1 d . A .
C6 C 0.1453(4) 0.3182(12) -0.0402(9) 0.052(3) Uani 0.647(12) 1 d PDU A 1
H6A H 0.1597 0.2506 -0.0707 0.063 Uiso 0.647(12) 1 calc PR A 1
H6B H 0.1306 0.2698 0.0009 0.063 Uiso 0.647(12) 1 calc PR A 1
C7 C 0.1104(3) 0.3862(10) -0.1089(7) 0.052(2) Uani 0.647(12) 1 d PDU A 1
H7A H 0.0885 0.3203 -0.1376 0.063 Uiso 0.647(12) 1 calc PR A 1
H7B H 0.1235 0.4286 -0.1545 0.063 Uiso 0.647(12) 1 calc PR A 1
C8 C 0.0888(4) 0.4929(13) -0.0601(7) 0.049(2) Uani 0.647(12) 1 d PDU A 1
H8A H 0.0719 0.4488 -0.0211 0.059 Uiso 0.647(12) 1 calc PR A 1
H8B H 0.0685 0.5478 -0.1033 0.059 Uiso 0.647(12) 1 calc PR A 1
C6' C 0.1569(7) 0.299(2) -0.0453(19) 0.053(4) Uani 0.353(12) 1 d PDU A 2
H6'A H 0.1654 0.2971 -0.1031 0.063 Uiso 0.353(12) 1 calc PR A 2
H6'B H 0.1603 0.2099 -0.0180 0.063 Uiso 0.353(12) 1 calc PR A 2
C7' C 0.1124(6) 0.3556(13) -0.0511(14) 0.054(3) Uani 0.353(12) 1 d PDU A 2
H7'A H 0.0920 0.3013 -0.0944 0.064 Uiso 0.353(12) 1 calc PR A 2
H7'B H 0.1047 0.3418 0.0068 0.064 Uiso 0.353(12) 1 calc PR A 2
C8' C 0.1040(7) 0.496(2) -0.0752(15) 0.052(3) Uani 0.353(12) 1 d PU A 2
H8'A H 0.1153 0.5165 -0.1286 0.062 Uiso 0.353(12) 1 calc PR A 2
H8'B H 0.0723 0.5128 -0.0888 0.062 Uiso 0.353(12) 1 calc PR A 2
C9 C 0.1247(2) 0.5839(6) -0.0042(3) 0.0479(14) Uani 1 1 d . . .
C10 C 0.07075(18) 0.7458(6) -0.0028(4) 0.0457(14) Uani 1 1 d . . .
C11 C 0.05792(19) 0.8122(6) -0.0831(4) 0.0487(14) Uani 1 1 d . A .
C12 C 0.0154(2) 0.8586(6) -0.1055(4) 0.0562(16) Uani 1 1 d . . .
H12A H 0.0061 0.9022 -0.1605 0.067 Uiso 1 1 calc R A .
C13 C -0.01425(19) 0.8439(6) -0.0511(4) 0.0537(15) Uani 1 1 d . A .
C14 C 0.00007(19) 0.7796(6) 0.0292(4) 0.0559(16) Uani 1 1 d . . .
H14A H -0.0195 0.7692 0.0676 0.067 Uiso 1 1 calc R A .
C15 C 0.04220(19) 0.7300(6) 0.0551(4) 0.0534(15) Uani 1 1 d . A .
C16 C 0.0885(2) 0.8344(7) -0.1459(4) 0.0583(17) Uani 1 1 d . . .
H16A H 0.1181 0.8056 -0.1165 0.070 Uiso 1 1 calc R A .
H16B H 0.0790 0.7772 -0.1983 0.070 Uiso 1 1 calc R . .
C17 C 0.0906(2) 0.9779(7) -0.1760(4) 0.0657(18) Uani 1 1 d . A .
H17A H 0.1109 0.9844 -0.2156 0.099 Uiso 1 1 calc R . .
H17B H 0.1006 1.0352 -0.1246 0.099 Uiso 1 1 calc R . .
H17C H 0.0617 1.0066 -0.2070 0.099 Uiso 1 1 calc R . .
C18 C 0.0550(5) 0.6673(9) 0.1443(11) 0.061(3) Uani 0.817(11) 1 d PDU A 1
H18A H 0.0401 0.7150 0.1852 0.073 Uiso 0.817(11) 1 calc PR A 1
H18B H 0.0867 0.6790 0.1660 0.073 Uiso 0.817(11) 1 calc PR A 1
C19 C 0.0444(4) 0.5208(9) 0.1462(7) 0.098(4) Uani 0.817(11) 1 d PDU A 1
H19A H 0.0538 0.4869 0.2063 0.147 Uiso 0.817(11) 1 calc PR A 1
H19B H 0.0594 0.4722 0.1068 0.147 Uiso 0.817(11) 1 calc PR A 1
H19C H 0.0129 0.5082 0.1267 0.147 Uiso 0.817(11) 1 calc PR A 1
C18' C 0.060(3) 0.627(7) 0.138(6) 0.068(6) Uani 0.183(11) 1 d PU A 2
H18C H 0.0891 0.6523 0.1706 0.082 Uiso 0.183(11) 1 calc PR A 2
H18D H 0.0606 0.5338 0.1165 0.082 Uiso 0.183(11) 1 calc PR A 2
C19' C 0.0222(10) 0.645(4) 0.200(2) 0.076(8) Uani 0.183(11) 1 d PDU A 2
H19D H 0.0325 0.6016 0.2571 0.114 Uiso 0.183(11) 1 calc PR A 2
H19E H -0.0052 0.6041 0.1701 0.114 Uiso 0.183(11) 1 calc PR A 2
H19F H 0.0175 0.7402 0.2092 0.114 Uiso 0.183(11) 1 calc PR A 2
C20 C -0.05966(19) 0.8972(7) -0.0783(5) 0.0692(19) Uani 1 1 d . . .
H20A H -0.0634 0.9383 -0.1366 0.104 Uiso 1 1 calc R A .
H20B H -0.0647 0.9641 -0.0356 0.104 Uiso 1 1 calc R . .
H20C H -0.0805 0.8241 -0.0805 0.104 Uiso 1 1 calc R . .
C21 C 0.26774(19) 0.6918(7) 0.1614(4) 0.0522(16) Uani 1 1 d . . .
C22 C 0.2979(2) 0.6561(8) 0.2369(4) 0.0629(18) Uani 1 1 d . . .
H22A H 0.2991 0.5665 0.2571 0.075 Uiso 1 1 calc R . .
C23 C 0.3259(2) 0.7490(8) 0.2824(4) 0.069(2) Uani 1 1 d . . .
H23A H 0.3464 0.7229 0.3336 0.083 Uiso 1 1 calc R . .
C24 C 0.3246(2) 0.8801(8) 0.2548(4) 0.0628(18) Uani 1 1 d . . .
H24A H 0.3440 0.9440 0.2867 0.075 Uiso 1 1 calc R . .
C25 C 0.29443(19) 0.9170(7) 0.1794(4) 0.0587(17) Uani 1 1 d . . .
H25A H 0.2928 1.0070 0.1601 0.070 Uiso 1 1 calc R . .
C26 C 0.26689(19) 0.8229(7) 0.1329(4) 0.0525(16) Uani 1 1 d . . .
H26A H 0.2471 0.8483 0.0806 0.063 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 0.0405(4) 0.0386(4) 0.0398(4) -0.0017(3) 0.0065(3) 0.0029(3)
Cl1 0.0601(10) 0.0674(10) 0.0417(8) -0.0060(7) 0.0161(7) -0.0057(8)
N1 0.053(3) 0.044(3) 0.034(2) 0.005(2) 0.018(2) 0.010(2)
C1 0.057(4) 0.064(4) 0.043(3) 0.013(3) 0.028(3) 0.021(3)
N2 0.052(3) 0.043(3) 0.039(3) 0.000(2) 0.009(2) -0.002(2)
Cl2 0.0555(10) 0.0497(9) 0.0719(11) 0.0142(8) 0.0021(8) 0.0001(7)
C2 0.068(4) 0.073(5) 0.063(4) 0.018(4) 0.037(4) 0.032(4)
C3 0.106(6) 0.049(4) 0.063(4) 0.004(3) 0.054(4) 0.023(4)
C4 0.088(5) 0.047(4) 0.046(4) 0.008(3) 0.030(3) 0.021(3)
C5 0.078(4) 0.037(3) 0.033(3) 0.005(2) 0.026(3) 0.007(3)
C6 0.074(5) 0.043(4) 0.043(4) -0.012(3) 0.023(4) 0.011(4)
C7 0.058(4) 0.054(4) 0.045(4) -0.010(3) 0.013(3) -0.006(3)
C8 0.055(5) 0.052(4) 0.042(4) -0.010(4) 0.014(4) -0.005(4)
C6' 0.072(7) 0.045(6) 0.047(5) -0.014(5) 0.027(6) 0.015(6)
C7' 0.063(5) 0.053(4) 0.047(4) -0.009(4) 0.015(4) -0.004(4)
C8' 0.057(6) 0.055(5) 0.044(5) -0.006(5) 0.011(5) -0.004(5)
C9 0.066(4) 0.044(3) 0.033(3) -0.001(2) 0.010(3) -0.001(3)
C10 0.038(3) 0.050(3) 0.047(3) -0.006(3) 0.004(3) -0.005(3)
C11 0.053(4) 0.053(4) 0.035(3) -0.003(3) 0.000(3) -0.003(3)
C12 0.051(4) 0.066(4) 0.046(4) 0.002(3) -0.003(3) -0.001(3)
C13 0.043(3) 0.060(4) 0.055(4) -0.006(3) 0.004(3) -0.008(3)
C14 0.046(4) 0.069(4) 0.052(4) 0.001(3) 0.009(3) -0.013(3)
C15 0.048(4) 0.061(4) 0.049(3) 0.000(3) 0.006(3) -0.007(3)
C16 0.057(4) 0.074(5) 0.043(3) 0.005(3) 0.008(3) 0.004(3)
C17 0.070(5) 0.073(5) 0.052(4) 0.008(3) 0.009(3) -0.010(4)
C18 0.049(5) 0.072(8) 0.059(5) 0.019(6) 0.006(4) -0.003(5)
C19 0.104(6) 0.093(6) 0.087(6) 0.022(5) -0.002(5) -0.015(5)
C18' 0.062(9) 0.075(10) 0.062(9) 0.020(10) 0.004(8) -0.010(9)
C19' 0.072(10) 0.081(10) 0.073(10) 0.006(8) 0.013(8) -0.001(8)
C20 0.039(4) 0.085(5) 0.080(5) 0.001(4) 0.002(3) 0.001(3)
C21 0.043(3) 0.072(4) 0.047(3) 0.013(3) 0.021(3) 0.018(3)
C22 0.052(4) 0.088(5) 0.051(4) 0.014(4) 0.015(3) 0.024(4)
C23 0.045(4) 0.113(7) 0.049(4) 0.013(4) 0.011(3) 0.033(4)
C24 0.041(4) 0.097(6) 0.052(4) 0.002(4) 0.015(3) 0.005(4)
C25 0.043(4) 0.083(5) 0.054(4) 0.013(4) 0.020(3) 0.001(3)
C26 0.039(3) 0.078(5) 0.043(3) 0.014(3) 0.014(3) 0.007(3)

_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 N2 2.011(5) . ?
Ni1 N1 2.019(4) . ?
Ni1 Cl2 2.1990(17) . ?
Ni1 Cl1 2.2168(16) . ?
N1 C1 1.344(7) . ?
N1 C5 1.361(7) . ?
C1 C2 1.414(9) . ?
C1 C21 1.479(9) . ?
N2 C9 1.280(7) . ?
N2 C10 1.441(7) . ?
C2 C3 1.374(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(8) . ?
C4 C6' 1.511(12) . ?
C4 C6 1.533(10) . ?
C5 C9 1.475(8) . ?
C6 C7 1.522(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.550(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.567(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6' C7' 1.50(3) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' C8' 1.47(3) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C8' C9 1.45(2) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C10 C11 1.397(8) . ?
C10 C15 1.410(8) . ?
C11 C12 1.392(8) . ?
C11 C16 1.526(8) . ?
C12 C13 1.393(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(8) . ?
C13 C20 1.502(8) . ?
C14 C15 1.394(8) . ?
C14 H14A 0.9500 . ?
C15 C18 1.497(16) . ?
C15 C18' 1.65(8) . ?
C16 C17 1.520(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.509(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18' C19' 1.69(9) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.387(8) . ?
C21 C22 1.391(8) . ?
C22 C23 1.372(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 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 Ni1 N1 82.01(19) . . ?
N2 Ni1 Cl2 104.65(14) . . ?
N1 Ni1 Cl2 123.14(13) . . ?
N2 Ni1 Cl1 112.31(14) . . ?
N1 Ni1 Cl1 100.04(13) . . ?
Cl2 Ni1 Cl1 126.21(7) . . ?
C1 N1 C5 119.5(5) . . ?
C1 N1 Ni1 127.9(4) . . ?
C5 N1 Ni1 111.6(4) . . ?
N1 C1 C2 119.2(6) . . ?
N1 C1 C21 118.7(5) . . ?
C2 C1 C21 122.1(6) . . ?
C9 N2 C10 119.8(5) . . ?
C9 N2 Ni1 113.6(4) . . ?
C10 N2 Ni1 126.5(4) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 121.6(6) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 115.7(7) . . ?
C5 C4 C6' 131.0(12) . . ?
C3 C4 C6' 113.0(11) . . ?
C5 C4 C6 116.8(7) . . ?
C3 C4 C6 127.4(7) . . ?
C6' C4 C6 16.4(11) . . ?
N1 C5 C4 124.3(6) . . ?
N1 C5 C9 114.9(5) . . ?
C4 C5 C9 120.7(6) . . ?
C7 C6 C4 117.7(10) . . ?
C7 C6 H6A 107.9 . . ?
C4 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
C4 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 C8 107.0(8) . . ?
C6 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 C9 109.5(8) . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C7' C6' C4 96.1(14) . . ?
C7' C6' H6'A 112.5 . . ?
C4 C6' H6'A 112.5 . . ?
C7' C6' H6'B 112.5 . . ?
C4 C6' H6'B 112.5 . . ?
H6'A C6' H6'B 110.0 . . ?
C8' C7' C6' 120(2) . . ?
C8' C7' H7'A 107.4 . . ?
C6' C7' H7'A 107.4 . . ?
C8' C7' H7'B 107.4 . . ?
C6' C7' H7'B 107.4 . . ?
H7'A C7' H7'B 107.0 . . ?
C9 C8' C7' 111.1(17) . . ?
C9 C8' H8'A 109.4 . . ?
C7' C8' H8'A 109.4 . . ?
C9 C8' H8'B 109.4 . . ?
C7' C8' H8'B 109.4 . . ?
H8'A C8' H8'B 108.0 . . ?
N2 C9 C8' 133.8(11) . . ?
N2 C9 C5 117.4(5) . . ?
C8' C9 C5 107.9(10) . . ?
N2 C9 C8 120.1(7) . . ?
C8' C9 C8 21.7(9) . . ?
C5 C9 C8 121.9(6) . . ?
C11 C10 C15 121.4(5) . . ?
C11 C10 N2 120.4(5) . . ?
C15 C10 N2 118.1(5) . . ?
C12 C11 C10 117.7(6) . . ?
C12 C11 C16 119.7(5) . . ?
C10 C11 C16 122.6(5) . . ?
C11 C12 C13 123.0(6) . . ?
C11 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
C14 C13 C12 117.5(6) . . ?
C14 C13 C20 121.8(6) . . ?
C12 C13 C20 120.7(6) . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 C10 118.1(6) . . ?
C14 C15 C18 118.1(7) . . ?
C10 C15 C18 123.7(7) . . ?
C14 C15 C18' 126(3) . . ?
C10 C15 C18' 114(3) . . ?
C18 C15 C18' 16(3) . . ?
C17 C16 C11 114.2(5) . . ?
C17 C16 H16A 108.7 . . ?
C11 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C11 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 C19 114.2(10) . . ?
C15 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C15 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C18' C19' 103(4) . . ?
C15 C18' H18C 111.3 . . ?
C19' C18' H18C 111.3 . . ?
C15 C18' H18D 111.3 . . ?
C19' C18' H18D 111.3 . . ?
H18C C18' H18D 109.2 . . ?
C18' C19' H19D 109.4 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.5(7) . . ?
C26 C21 C1 121.5(5) . . ?
C22 C21 C1 120.0(6) . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C25 119.0(7) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 120.9(6) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C1 -171.6(5) . . . . ?
Cl2 Ni1 N1 C1 86.1(4) . . . . ?
Cl1 Ni1 N1 C1 -60.2(5) . . . . ?
N2 Ni1 N1 C5 -3.3(3) . . . . ?
Cl2 Ni1 N1 C5 -105.6(3) . . . . ?
Cl1 Ni1 N1 C5 108.1(3) . . . . ?
C5 N1 C1 C2 -3.0(7) . . . . ?
Ni1 N1 C1 C2 164.5(4) . . . . ?
C5 N1 C1 C21 176.9(5) . . . . ?
Ni1 N1 C1 C21 -15.6(7) . . . . ?
N1 Ni1 N2 C9 -1.2(4) . . . . ?
Cl2 Ni1 N2 C9 121.1(4) . . . . ?
Cl1 Ni1 N2 C9 -98.8(4) . . . . ?
N1 Ni1 N2 C10 -177.3(5) . . . . ?
Cl2 Ni1 N2 C10 -55.0(4) . . . . ?
Cl1 Ni1 N2 C10 85.1(4) . . . . ?
N1 C1 C2 C3 1.6(8) . . . . ?
C21 C1 C2 C3 -178.3(5) . . . . ?
C1 C2 C3 C4 1.6(9) . . . . ?
C2 C3 C4 C5 -3.3(9) . . . . ?
C2 C3 C4 C6' 171.1(15) . . . . ?
C2 C3 C4 C6 -179.8(9) . . . . ?
C1 N1 C5 C4 1.3(8) . . . . ?
Ni1 N1 C5 C4 -168.1(5) . . . . ?
C1 N1 C5 C9 176.3(5) . . . . ?
Ni1 N1 C5 C9 6.8(5) . . . . ?
C3 C4 C5 N1 1.9(8) . . . . ?
C6' C4 C5 N1 -171.2(17) . . . . ?
C6 C4 C5 N1 178.8(8) . . . . ?
C3 C4 C5 C9 -172.8(5) . . . . ?
C6' C4 C5 C9 14.1(19) . . . . ?
C6 C4 C5 C9 4.1(10) . . . . ?
C5 C4 C6 C7 28.1(14) . . . . ?
C3 C4 C6 C7 -155.4(8) . . . . ?
C6' C4 C6 C7 -124(7) . . . . ?
C4 C6 C7 C8 -56.9(14) . . . . ?
C6 C7 C8 C9 52.0(11) . . . . ?
C5 C4 C6' C7' -25(3) . . . . ?
C3 C4 C6' C7' 162.0(13) . . . . ?
C6 C4 C6' C7' 9(5) . . . . ?
C4 C6' C7' C8' 52(3) . . . . ?
C6' C7' C8' C9 -71(3) . . . . ?
C10 N2 C9 C8' 14.1(16) . . . . ?
Ni1 N2 C9 C8' -162.3(14) . . . . ?
C10 N2 C9 C5 -178.3(5) . . . . ?
Ni1 N2 C9 C5 5.3(6) . . . . ?
C10 N2 C9 C8 -7.1(9) . . . . ?
Ni1 N2 C9 C8 176.5(6) . . . . ?
C7' C8' C9 N2 -145.3(13) . . . . ?
C7' C8' C9 C5 46.2(19) . . . . ?
C7' C8' C9 C8 -88(4) . . . . ?
N1 C5 C9 N2 -8.4(7) . . . . ?
C4 C5 C9 N2 166.8(5) . . . . ?
N1 C5 C9 C8' 162.3(11) . . . . ?
C4 C5 C9 C8' -22.5(12) . . . . ?
N1 C5 C9 C8 -179.4(6) . . . . ?
C4 C5 C9 C8 -4.2(9) . . . . ?
C7 C8 C9 N2 163.5(7) . . . . ?
C7 C8 C9 C8' 28(3) . . . . ?
C7 C8 C9 C5 -25.7(11) . . . . ?
C9 N2 C10 C11 -82.5(7) . . . . ?
Ni1 N2 C10 C11 93.4(6) . . . . ?
C9 N2 C10 C15 100.0(6) . . . . ?
Ni1 N2 C10 C15 -84.1(6) . . . . ?
C15 C10 C11 C12 -2.1(9) . . . . ?
N2 C10 C11 C12 -179.5(5) . . . . ?
C15 C10 C11 C16 178.2(6) . . . . ?
N2 C10 C11 C16 0.8(9) . . . . ?
C10 C11 C12 C13 1.3(9) . . . . ?
C16 C11 C12 C13 -179.0(6) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C11 C12 C13 C20 179.4(6) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C20 C13 C14 C15 -179.9(6) . . . . ?
C13 C14 C15 C10 -0.3(9) . . . . ?
C13 C14 C15 C18 177.6(7) . . . . ?
C13 C14 C15 C18' -167(3) . . . . ?
C11 C10 C15 C14 1.7(9) . . . . ?
N2 C10 C15 C14 179.1(5) . . . . ?
C11 C10 C15 C18 -176.1(7) . . . . ?
N2 C10 C15 C18 1.3(10) . . . . ?
C11 C10 C15 C18' 170(3) . . . . ?
N2 C10 C15 C18' -13(3) . . . . ?
C12 C11 C16 C17 51.4(8) . . . . ?
C10 C11 C16 C17 -128.9(6) . . . . ?
C14 C15 C18 C19 87.0(11) . . . . ?
C10 C15 C18 C19 -95.2(12) . . . . ?
C18' C15 C18 C19 -38(11) . . . . ?
C14 C15 C18' C19' -20(6) . . . . ?
C10 C15 C18' C19' 173(3) . . . . ?
C18 C15 C18' C19' 43(9) . . . . ?
N1 C1 C21 C26 -37.4(8) . . . . ?
C2 C1 C21 C26 142.5(6) . . . . ?
N1 C1 C21 C22 143.3(5) . . . . ?
C2 C1 C21 C22 -36.8(8) . . . . ?
C26 C21 C22 C23 0.6(9) . . . . ?
C1 C21 C22 C23 179.9(5) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C23 C24 C25 C26 -1.0(9) . . . . ?
C24 C25 C26 C21 2.0(9) . . . . ?
C22 C21 C26 C25 -1.8(8) . . . . ?
C1 C21 C26 C25 178.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.074

#===END