data_am170 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C50 H44 Cl2 N6 Ni O10' 
_chemical_formula_weight          1018.52 
  
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' 
 '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) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    9.522(12) 
_cell_length_b                    16.60(2) 
_cell_length_c                    14.844(18) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.16(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2310(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     110(2) 
_cell_measurement_reflns_used     993 
_cell_measurement_theta_min       2.67 
_cell_measurement_theta_max       24.01 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.464 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1056 
_exptl_absorpt_coefficient_mu     0.604 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8397 
_exptl_absorpt_correction_T_max   0.8888 
_exptl_absorpt_process_details    sadabs
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       110(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_%         ? 
_diffrn_reflns_number             22988 
_diffrn_reflns_av_R_equivalents   0.0657 
_diffrn_reflns_av_sigmaI/netI     0.1059 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.39 
_diffrn_reflns_theta_max          28.53 
_reflns_number_total              10704 
_reflns_number_gt                 8233 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_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^)+(0.0671P)^2^+1.0774P] 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      SHELXL 
_refine_ls_extinction_coef        0.0050(7) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00(2) 
_refine_ls_number_reflns          10704 
_refine_ls_number_parameters      636 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0888 
_refine_ls_R_factor_gt            0.0662 
_refine_ls_wR_factor_ref          0.1566 
_refine_ls_wR_factor_gt           0.1482 
_refine_ls_goodness_of_fit_ref    1.060 
_refine_ls_restrained_S_all       1.060 
_refine_ls_shift/su_max           0.049 
_refine_ls_shift/su_mean          0.007 
  
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 -0.04070(7) 0.15720(4) 0.66934(4) 0.00899(19) Uani 0.771(2) 1 d P A -1 
Ni1A Ni 0.0546(2) 0.24286(13) 0.82102(15) 0.0070(7) Uani 0.229(2) 1 d P A -2 
Cl1 Cl 0.28601(15) 0.09448(7) 0.11079(8) 0.0286(3) Uani 1 1 d . . . 
Cl2 Cl 0.80432(17) 0.29599(7) 0.39072(9) 0.0350(3) Uani 1 1 d . . . 
O1 O 0.1313(4) 0.18388(19) 0.7403(2) 0.0196(7) Uani 1 1 d . . . 
O2 O -0.1136(3) 0.22115(19) 0.7511(2) 0.0199(7) Uani 1 1 d . . . 
O3 O 0.3761(5) 0.1233(2) 0.1921(3) 0.0460(12) Uani 1 1 d . . . 
O4 O 0.3504(5) 0.1098(2) 0.0326(3) 0.0445(11) Uani 1 1 d . . . 
O5 O 0.1499(5) 0.1364(2) 0.1013(3) 0.0471(11) Uani 1 1 d . . . 
O6 O 0.2624(5) 0.0100(2) 0.1193(3) 0.0405(10) Uani 1 1 d . . . 
O7 O 0.6655(6) 0.2608(3) 0.3867(5) 0.0801(18) Uani 1 1 d . . . 
O8 O 0.8626(7) 0.2633(3) 0.3164(4) 0.0849(19) Uani 1 1 d . . . 
O9 O 0.7941(6) 0.3809(2) 0.3805(3) 0.0514(13) Uani 1 1 d . . . 
O10 O 0.8977(8) 0.2722(3) 0.4728(4) 0.103(3) Uani 1 1 d . . . 
N1 N 0.2380(5) 0.2702(2) 0.8822(3) 0.0205(9) Uani 1 1 d . . . 
N2 N -0.0369(4) 0.3007(3) 0.9039(3) 0.0208(9) Uani 1 1 d . . . 
N3 N -0.2179(4) 0.1394(2) 0.5958(2) 0.0148(8) Uani 1 1 d . . . 
N4 N 0.0392(4) 0.0853(2) 0.5976(3) 0.0170(8) Uani 1 1 d . . . 
N5 N 0.3026(8) 0.1961(4) 0.4859(4) 0.078(2) Uani 1 1 d . . . 
N6 N 0.7505(9) 0.1982(5) 0.0112(5) 0.103(3) Uani 1 1 d . . . 
C1 C 0.2554(5) 0.1471(3) 0.7474(3) 0.0158(9) Uani 1 1 d . A . 
C2 C 0.3688(5) 0.1657(3) 0.8208(3) 0.0160(9) Uani 1 1 d . . . 
C3 C 0.5001(5) 0.1233(3) 0.8304(3) 0.0181(10) Uani 1 1 d . A . 
H3 H 0.5735 0.1353 0.8807 0.022 Uiso 1 1 calc R . . 
C4 C 0.5236(5) 0.0648(3) 0.7682(3) 0.0182(10) Uani 1 1 d . . . 
C5 C 0.4157(5) 0.0485(3) 0.6968(3) 0.0200(10) Uani 1 1 d . A . 
H5 H 0.4314 0.0089 0.6535 0.024 Uiso 1 1 calc R . . 
C6 C 0.2804(5) 0.0881(3) 0.6839(3) 0.0162(9) Uani 1 1 d . . . 
C7 C 0.6622(6) 0.0207(3) 0.7818(4) 0.0264(12) Uani 1 1 d . A . 
H7A H 0.6447 -0.0366 0.7686 0.040 Uiso 1 1 calc R . . 
H7B H 0.7108 0.0272 0.8453 0.040 Uiso 1 1 calc R . . 
H7C H 0.7223 0.0427 0.7405 0.040 Uiso 1 1 calc R . . 
C8 C 0.3528(5) 0.2271(3) 0.8865(3) 0.0200(10) Uani 1 1 d . A . 
H8 H 0.4299 0.2367 0.9354 0.024 Uiso 1 1 calc R . . 
C9 C 0.2137(5) 0.3369(3) 0.9450(3) 0.0192(10) Uani 1 1 d . A . 
H9 H 0.1934 0.3865 0.9068 0.023 Uiso 1 1 calc R . . 
C10 C 0.3459(5) 0.3544(3) 1.0174(3) 0.0203(10) Uani 1 1 d . . . 
C11 C 0.4377(6) 0.4169(3) 1.0022(3) 0.0248(11) Uani 1 1 d . A . 
H11 H 0.4155 0.4499 0.9494 0.030 Uiso 1 1 calc R . . 
C12 C 0.5608(6) 0.4300(3) 1.0649(4) 0.0300(13) Uani 1 1 d . . . 
H12 H 0.6248 0.4716 1.0547 0.036 Uiso 1 1 calc R A . 
C13 C 0.5916(6) 0.3822(3) 1.1436(4) 0.0306(13) Uani 1 1 d . A . 
H13 H 0.6769 0.3908 1.1864 0.037 Uiso 1 1 calc R . . 
C14 C 0.4997(5) 0.3237(3) 1.1585(3) 0.0266(12) Uani 1 1 d . . . 
H14 H 0.5199 0.2925 1.2129 0.032 Uiso 1 1 calc R A . 
C15 C 0.3769(5) 0.3082(3) 1.0961(3) 0.0244(11) Uani 1 1 d . A . 
H15 H 0.3142 0.2663 1.1072 0.029 Uiso 1 1 calc R . . 
C16 C 0.0772(5) 0.3171(3) 0.9836(3) 0.0172(10) Uani 1 1 d . A . 
H16 H 0.0951 0.2661 1.0197 0.021 Uiso 1 1 calc R . . 
C17 C 0.0370(5) 0.3804(3) 1.0458(3) 0.0210(10) Uani 1 1 d . . . 
C18 C 0.0273(6) 0.4621(3) 1.0206(3) 0.0288(12) Uani 1 1 d . A . 
H18 H 0.0469 0.4782 0.9627 0.035 Uiso 1 1 calc R . . 
C19 C -0.0108(6) 0.5194(3) 1.0803(4) 0.0329(14) Uani 1 1 d . . . 
H19 H -0.0174 0.5745 1.0630 0.039 Uiso 1 1 calc R A . 
C20 C -0.0392(6) 0.4963(4) 1.1647(4) 0.0426(17) Uani 1 1 d . A . 
H20 H -0.0670 0.5355 1.2046 0.051 Uiso 1 1 calc R . . 
C21 C -0.0276(6) 0.4175(4) 1.1910(4) 0.0387(15) Uani 1 1 d . . . 
H21 H -0.0439 0.4026 1.2501 0.046 Uiso 1 1 calc R A . 
C22 C 0.0081(6) 0.3585(4) 1.1316(3) 0.0283(12) Uani 1 1 d . A . 
H22 H 0.0126 0.3035 1.1496 0.034 Uiso 1 1 calc R . . 
C23 C -0.1661(5) 0.3286(3) 0.8905(3) 0.0174(10) Uani 1 1 d . A . 
H23 H -0.1924 0.3634 0.9355 0.021 Uiso 1 1 calc R . . 
C24 C -0.2720(5) 0.3099(3) 0.8112(3) 0.0172(10) Uani 1 1 d . . . 
C25 C -0.2413(5) 0.2539(3) 0.7455(3) 0.0165(10) Uani 1 1 d . A . 
C26 C -0.3537(5) 0.2365(3) 0.6708(3) 0.0157(9) Uani 1 1 d . . . 
C27 C -0.4841(5) 0.2746(3) 0.6644(3) 0.0171(10) Uani 1 1 d . A . 
H27 H -0.5581 0.2611 0.6150 0.021 Uiso 1 1 calc R . . 
C28 C -0.5114(5) 0.3320(3) 0.7276(3) 0.0186(10) Uani 1 1 d . . . 
C29 C -0.4039(5) 0.3475(3) 0.8010(3) 0.0192(10) Uani 1 1 d . A . 
H29 H -0.4209 0.3852 0.8460 0.023 Uiso 1 1 calc R . . 
C30 C -0.6542(5) 0.3758(3) 0.7137(3) 0.0225(11) Uani 1 1 d . A . 
H30A H -0.6666 0.4017 0.7710 0.034 Uiso 1 1 calc R . . 
H30B H -0.7315 0.3371 0.6950 0.034 Uiso 1 1 calc R . . 
H30C H -0.6563 0.4168 0.6659 0.034 Uiso 1 1 calc R . . 
C31 C -0.3343(5) 0.1786(3) 0.6008(3) 0.0178(10) Uani 1 1 d . A . 
H31 H -0.4143 0.1684 0.5542 0.021 Uiso 1 1 calc R . . 
C32 C -0.2095(5) 0.0898(3) 0.5117(3) 0.0155(9) Uani 1 1 d . A . 
H32 H -0.2025 0.1274 0.4600 0.019 Uiso 1 1 calc R . . 
C33 C -0.3397(5) 0.0384(3) 0.4847(3) 0.0177(10) Uani 1 1 d . . . 
C34 C -0.3664(5) -0.0300(3) 0.5336(3) 0.0224(11) Uani 1 1 d . A . 
H34 H -0.2985 -0.0468 0.5850 0.027 Uiso 1 1 calc R . . 
C35 C -0.4920(6) -0.0741(3) 0.5077(4) 0.0259(11) Uani 1 1 d . . . 
H35 H -0.5075 -0.1214 0.5406 0.031 Uiso 1 1 calc R A . 
C36 C -0.5923(6) -0.0502(3) 0.4359(3) 0.0272(12) Uani 1 1 d . A . 
H36 H -0.6791 -0.0792 0.4201 0.033 Uiso 1 1 calc R . . 
C37 C -0.5668(6) 0.0160(3) 0.3869(4) 0.0303(13) Uani 1 1 d . . . 
H37 H -0.6367 0.0327 0.3366 0.036 Uiso 1 1 calc R A . 
C38 C -0.4394(6) 0.0602(3) 0.4092(3) 0.0250(11) Uani 1 1 d . A . 
H38 H -0.4219 0.1048 0.3726 0.030 Uiso 1 1 calc R . . 
C39 C -0.0701(5) 0.0400(3) 0.5323(3) 0.0179(10) Uani 1 1 d . A . 
H39 H -0.0917 -0.0109 0.5632 0.022 Uiso 1 1 calc R . . 
C40 C -0.0230(5) 0.0171(3) 0.4433(3) 0.0196(10) Uani 1 1 d . . . 
C41 C 0.0087(5) 0.0742(3) 0.3825(3) 0.0219(11) Uani 1 1 d . A . 
H41 H 0.0037 0.1297 0.3972 0.026 Uiso 1 1 calc R . . 
C42 C 0.0472(6) 0.0524(3) 0.3014(3) 0.0284(12) Uani 1 1 d . . . 
H42 H 0.0699 0.0926 0.2607 0.034 Uiso 1 1 calc R A . 
C43 C 0.0530(6) -0.0276(4) 0.2789(4) 0.0347(14) Uani 1 1 d . A . 
H43 H 0.0785 -0.0425 0.2221 0.042 Uiso 1 1 calc R . . 
C44 C 0.0222(6) -0.0866(3) 0.3383(4) 0.0324(13) Uani 1 1 d . . . 
H44 H 0.0279 -0.1418 0.3227 0.039 Uiso 1 1 calc R A . 
C45 C -0.0166(5) -0.0655(3) 0.4197(3) 0.0234(11) Uani 1 1 d . A . 
H45 H -0.0391 -0.1059 0.4601 0.028 Uiso 1 1 calc R . . 
C46 C 0.1696(5) 0.0619(3) 0.6092(3) 0.0174(10) Uani 1 1 d . A . 
H46 H 0.1956 0.0250 0.5661 0.021 Uiso 1 1 calc R . . 
C47 C 0.2743(8) 0.2259(4) 0.4156(5) 0.0502(18) Uani 1 1 d . . . 
C48 C 0.2448(11) 0.2607(5) 0.3273(4) 0.072(3) Uani 1 1 d . . . 
H48A H 0.3330 0.2637 0.3019 0.108 Uiso 1 1 calc R . . 
H48B H 0.2064 0.3151 0.3314 0.108 Uiso 1 1 calc R . . 
H48C H 0.1747 0.2276 0.2873 0.108 Uiso 1 1 calc R . . 
C49 C 0.7385(7) 0.1679(4) 0.0787(4) 0.0480(17) Uani 1 1 d . . . 
C50 C 0.7194(8) 0.1287(4) 0.1624(5) 0.0544(19) Uani 1 1 d . . . 
H50A H 0.7941 0.0880 0.1791 0.082 Uiso 1 1 calc R . . 
H50B H 0.6256 0.1026 0.1535 0.082 Uiso 1 1 calc R . . 
H50C H 0.7256 0.1687 0.2114 0.082 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 0.0085(4) 0.0072(3) 0.0101(3) -0.0024(3) -0.0013(2) 0.0002(3) 
Ni1A 0.0047(13) 0.0069(12) 0.0078(12) -0.0012(8) -0.0028(8) 0.0054(9) 
Cl1 0.0411(8) 0.0170(6) 0.0247(6) 0.0021(5) -0.0020(5) 0.0009(5) 
Cl2 0.0497(9) 0.0156(6) 0.0353(7) 0.0019(5) -0.0039(6) -0.0014(6) 
O1 0.0162(18) 0.0166(17) 0.0235(17) -0.0042(13) -0.0030(14) 0.0039(13) 
O2 0.0112(17) 0.0232(18) 0.0234(17) -0.0018(14) -0.0020(13) 0.0031(14) 
O3 0.066(3) 0.035(2) 0.029(2) -0.0027(17) -0.014(2) -0.011(2) 
O4 0.070(3) 0.030(2) 0.036(2) -0.0039(17) 0.018(2) -0.011(2) 
O5 0.044(3) 0.030(2) 0.062(3) 0.0108(19) -0.005(2) 0.0107(19) 
O6 0.051(3) 0.0159(19) 0.050(2) 0.0045(17) -0.002(2) -0.0018(18) 
O7 0.053(3) 0.043(3) 0.141(5) 0.028(3) 0.007(3) -0.005(3) 
O8 0.116(5) 0.037(3) 0.114(5) -0.014(3) 0.052(4) 0.018(3) 
O9 0.093(4) 0.016(2) 0.047(3) 0.0026(18) 0.017(3) 0.009(2) 
O10 0.168(7) 0.043(3) 0.068(4) 0.024(3) -0.062(4) -0.044(4) 
N1 0.026(2) 0.016(2) 0.0183(19) -0.0002(15) 0.0003(17) -0.0010(17) 
N2 0.020(2) 0.025(2) 0.0154(19) -0.0003(17) -0.0031(16) 0.0055(18) 
N3 0.020(2) 0.0067(19) 0.0175(18) 0.0001(13) 0.0017(15) 0.0029(14) 
N4 0.022(2) 0.0072(18) 0.0196(19) -0.0004(15) -0.0010(16) -0.0048(16) 
N5 0.092(6) 0.082(5) 0.047(4) 0.005(3) -0.024(4) -0.038(4) 
N6 0.122(7) 0.127(7) 0.050(4) 0.016(4) -0.011(4) -0.094(6) 
C1 0.020(2) 0.009(2) 0.019(2) 0.0000(17) 0.0059(17) -0.0033(19) 
C2 0.016(2) 0.012(2) 0.018(2) 0.0056(18) -0.0028(16) 0.0007(19) 
C3 0.013(2) 0.021(2) 0.018(2) 0.0025(18) -0.0024(18) -0.0007(18) 
C4 0.015(3) 0.018(2) 0.022(2) 0.0060(18) 0.0038(19) 0.0017(19) 
C5 0.028(3) 0.015(2) 0.019(2) -0.0008(18) 0.005(2) 0.002(2) 
C6 0.019(3) 0.019(2) 0.012(2) -0.0062(18) 0.0037(17) -0.0026(19) 
C7 0.021(3) 0.026(3) 0.030(3) 0.002(2) 0.001(2) 0.002(2) 
C8 0.017(3) 0.018(2) 0.024(2) -0.0036(19) 0.0012(19) -0.006(2) 
C9 0.025(3) 0.016(2) 0.014(2) -0.0039(18) -0.0017(19) -0.003(2) 
C10 0.020(3) 0.017(2) 0.024(2) -0.0077(18) 0.003(2) -0.006(2) 
C11 0.030(3) 0.021(2) 0.024(3) -0.009(2) 0.008(2) -0.002(2) 
C12 0.024(3) 0.022(3) 0.045(3) -0.013(2) 0.010(2) -0.013(2) 
C13 0.021(3) 0.036(3) 0.033(3) -0.019(2) 0.000(2) -0.004(2) 
C14 0.022(3) 0.027(3) 0.026(3) -0.009(2) -0.007(2) 0.005(2) 
C15 0.022(3) 0.020(2) 0.029(3) -0.003(2) -0.003(2) 0.000(2) 
C16 0.017(2) 0.016(2) 0.018(2) -0.0073(17) 0.0020(18) 0.0001(18) 
C17 0.014(3) 0.027(3) 0.021(2) -0.004(2) -0.0006(19) -0.004(2) 
C18 0.030(3) 0.026(3) 0.026(3) -0.001(2) -0.008(2) 0.006(2) 
C19 0.026(3) 0.028(3) 0.036(3) -0.014(2) -0.018(2) 0.009(2) 
C20 0.018(3) 0.069(5) 0.036(3) -0.030(3) -0.008(2) 0.005(3) 
C21 0.029(3) 0.068(5) 0.020(3) -0.014(3) 0.006(2) -0.019(3) 
C22 0.022(3) 0.042(3) 0.020(2) -0.005(2) -0.001(2) -0.007(2) 
C23 0.019(3) 0.015(2) 0.019(2) -0.0058(18) 0.0074(19) -0.0022(19) 
C24 0.020(3) 0.013(2) 0.018(2) 0.0049(17) 0.0006(19) -0.0007(19) 
C25 0.016(3) 0.014(2) 0.018(2) 0.0032(17) -0.0006(18) -0.0030(18) 
C26 0.017(2) 0.012(2) 0.016(2) -0.0022(16) -0.0046(18) 0.0010(18) 
C27 0.013(2) 0.019(2) 0.018(2) -0.0008(17) -0.0005(18) -0.0077(18) 
C28 0.014(2) 0.014(2) 0.027(2) 0.0053(19) 0.0026(19) 0.0027(18) 
C29 0.025(3) 0.011(2) 0.022(2) -0.0005(18) 0.006(2) -0.0017(19) 
C30 0.017(3) 0.027(3) 0.023(2) 0.000(2) 0.003(2) 0.006(2) 
C31 0.020(3) 0.017(2) 0.016(2) -0.0002(17) 0.0012(19) 0.0005(19) 
C32 0.010(2) 0.024(2) 0.0117(19) -0.0018(18) 0.0003(16) 0.0061(19) 
C33 0.019(3) 0.015(2) 0.020(2) -0.0036(17) 0.0035(19) 0.0039(19) 
C34 0.020(3) 0.024(3) 0.022(2) -0.007(2) 0.000(2) -0.001(2) 
C35 0.026(3) 0.021(3) 0.033(3) -0.006(2) 0.010(2) -0.005(2) 
C36 0.017(3) 0.033(3) 0.031(3) -0.015(2) 0.000(2) -0.005(2) 
C37 0.021(3) 0.039(3) 0.027(3) -0.013(2) -0.007(2) -0.001(2) 
C38 0.033(3) 0.021(2) 0.019(2) -0.0027(19) -0.003(2) -0.002(2) 
C39 0.020(3) 0.009(2) 0.022(2) -0.0002(17) -0.0037(19) 0.0004(18) 
C40 0.017(3) 0.021(3) 0.019(2) -0.0105(19) -0.0039(19) 0.000(2) 
C41 0.021(3) 0.019(2) 0.025(2) -0.0074(19) 0.002(2) -0.001(2) 
C42 0.022(3) 0.039(3) 0.024(2) 0.001(2) 0.002(2) -0.001(2) 
C43 0.015(3) 0.059(4) 0.025(3) -0.022(3) -0.009(2) 0.007(3) 
C44 0.022(3) 0.027(3) 0.045(3) -0.024(3) -0.001(2) 0.001(2) 
C45 0.014(3) 0.021(3) 0.032(3) -0.006(2) -0.005(2) 0.0009(19) 
C46 0.017(3) 0.016(2) 0.019(2) -0.0045(18) 0.0025(19) -0.0013(19) 
C47 0.050(4) 0.047(4) 0.045(4) 0.001(3) -0.014(3) -0.017(3) 
C48 0.128(8) 0.056(5) 0.029(3) -0.004(3) 0.009(4) 0.004(5) 
C49 0.048(4) 0.050(4) 0.039(3) 0.005(3) -0.012(3) -0.022(3) 
C50 0.056(5) 0.052(4) 0.049(4) 0.003(3) -0.009(3) 0.005(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 O2 1.838(4) . ? 
Ni1 O1 1.839(4) . ? 
Ni1 N4 1.851(4) . ? 
Ni1 N3 1.864(4) . ? 
Ni1A O2 1.785(4) . ? 
Ni1A O1 1.799(4) . ? 
Ni1A N1 1.876(5) . ? 
Ni1A N2 1.891(5) . ? 
Cl1 O4 1.429(4) . ? 
Cl1 O6 1.430(4) . ? 
Cl1 O3 1.434(4) . ? 
Cl1 O5 1.456(5) . ? 
Cl2 O9 1.420(4) . ? 
Cl2 O8 1.426(6) . ? 
Cl2 O10 1.432(5) . ? 
Cl2 O7 1.437(6) . ? 
O1 C1 1.317(6) . ? 
O2 C25 1.322(6) . ? 
N1 C8 1.298(6) . ? 
N1 C9 1.492(6) . ? 
N2 C23 1.296(6) . ? 
N2 C16 1.484(6) . ? 
N3 C31 1.298(6) . ? 
N3 C32 1.510(6) . ? 
N4 C46 1.283(6) . ? 
N4 C39 1.493(6) . ? 
N5 C47 1.144(9) . ? 
N6 C49 1.146(8) . ? 
C1 C6 1.409(6) . ? 
C1 C2 1.426(6) . ? 
C2 C3 1.420(7) . ? 
C2 C8 1.438(7) . ? 
C3 C4 1.386(7) . ? 
C4 C5 1.366(7) . ? 
C4 C7 1.491(7) . ? 
C5 C6 1.428(7) . ? 
C6 C46 1.455(6) . ? 
C9 C10 1.532(6) . ? 
C9 C16 1.546(7) . ? 
C10 C15 1.385(7) . ? 
C10 C11 1.401(7) . ? 
C11 C12 1.379(8) . ? 
C12 C13 1.399(8) . ? 
C13 C14 1.352(8) . ? 
C14 C15 1.381(7) . ? 
C16 C17 1.492(6) . ? 
C17 C22 1.398(7) . ? 
C17 C18 1.406(7) . ? 
C18 C19 1.391(7) . ? 
C19 C20 1.381(9) . ? 
C20 C21 1.363(10) . ? 
C21 C22 1.399(8) . ? 
C23 C24 1.442(6) . ? 
C24 C29 1.387(7) . ? 
C24 C25 1.415(7) . ? 
C25 C26 1.428(6) . ? 
C26 C27 1.381(7) . ? 
C26 C31 1.450(6) . ? 
C27 C28 1.394(7) . ? 
C28 C29 1.381(7) . ? 
C28 C30 1.523(7) . ? 
C32 C33 1.501(7) . ? 
C32 C39 1.548(6) . ? 
C33 C38 1.384(7) . ? 
C33 C34 1.395(7) . ? 
C34 C35 1.398(7) . ? 
C35 C36 1.358(8) . ? 
C36 C37 1.364(8) . ? 
C37 C38 1.406(7) . ? 
C39 C40 1.517(7) . ? 
C40 C41 1.378(7) . ? 
C40 C45 1.420(7) . ? 
C41 C42 1.368(7) . ? 
C42 C43 1.373(8) . ? 
C43 C44 1.384(9) . ? 
C44 C45 1.369(8) . ? 
C47 C48 1.414(10) . ? 
C49 C50 1.442(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 
O2 Ni1 O1 83.37(16) . . ? 
O2 Ni1 N4 173.76(16) . . ? 
O1 Ni1 N4 94.02(17) . . ? 
O2 Ni1 N3 94.01(17) . . ? 
O1 Ni1 N3 175.15(16) . . ? 
N4 Ni1 N3 88.99(18) . . ? 
O2 Ni1A O1 86.03(19) . . ? 
O2 Ni1A N1 173.4(2) . . ? 
O1 Ni1A N1 90.1(2) . . ? 
O2 Ni1A N2 90.7(2) . . ? 
O1 Ni1A N2 176.2(2) . . ? 
N1 Ni1A N2 93.4(2) . . ? 
O4 Cl1 O6 110.1(3) . . ? 
O4 Cl1 O3 110.3(3) . . ? 
O6 Cl1 O3 109.4(2) . . ? 
O4 Cl1 O5 109.8(3) . . ? 
O6 Cl1 O5 109.0(3) . . ? 
O3 Cl1 O5 108.2(3) . . ? 
O9 Cl2 O8 108.9(3) . . ? 
O9 Cl2 O10 112.6(3) . . ? 
O8 Cl2 O10 106.6(4) . . ? 
O9 Cl2 O7 110.8(3) . . ? 
O8 Cl2 O7 107.1(4) . . ? 
O10 Cl2 O7 110.6(4) . . ? 
C1 O1 Ni1A 131.5(3) . . ? 
C1 O1 Ni1 129.0(3) . . ? 
Ni1A O1 Ni1 95.01(18) . . ? 
C25 O2 Ni1A 132.5(3) . . ? 
C25 O2 Ni1 130.3(3) . . ? 
Ni1A O2 Ni1 95.51(18) . . ? 
C8 N1 C9 126.8(4) . . ? 
C8 N1 Ni1A 126.5(3) . . ? 
C9 N1 Ni1A 104.4(3) . . ? 
C23 N2 C16 126.7(4) . . ? 
C23 N2 Ni1A 128.0(3) . . ? 
C16 N2 Ni1A 104.8(3) . . ? 
C31 N3 C32 119.4(4) . . ? 
C31 N3 Ni1 125.5(3) . . ? 
C32 N3 Ni1 113.3(3) . . ? 
C46 N4 C39 118.9(4) . . ? 
C46 N4 Ni1 127.1(3) . . ? 
C39 N4 Ni1 112.8(3) . . ? 
O1 C1 C6 121.6(4) . . ? 
O1 C1 C2 120.6(4) . . ? 
C6 C1 C2 117.8(4) . . ? 
C3 C2 C1 120.3(4) . . ? 
C3 C2 C8 118.7(4) . . ? 
C1 C2 C8 121.0(4) . . ? 
C4 C3 C2 121.6(4) . . ? 
C5 C4 C3 117.8(4) . . ? 
C5 C4 C7 122.4(5) . . ? 
C3 C4 C7 119.8(4) . . ? 
C4 C5 C6 123.4(4) . . ? 
C1 C6 C5 119.0(4) . . ? 
C1 C6 C46 122.1(4) . . ? 
C5 C6 C46 118.7(4) . . ? 
N1 C8 C2 123.1(4) . . ? 
N1 C9 C10 112.4(4) . . ? 
N1 C9 C16 107.9(4) . . ? 
C10 C9 C16 114.9(4) . . ? 
C15 C10 C11 119.9(5) . . ? 
C15 C10 C9 120.9(4) . . ? 
C11 C10 C9 119.2(4) . . ? 
C12 C11 C10 119.3(5) . . ? 
C11 C12 C13 120.1(5) . . ? 
C14 C13 C12 119.9(5) . . ? 
C13 C14 C15 121.3(5) . . ? 
C14 C15 C10 119.5(5) . . ? 
N2 C16 C17 113.0(4) . . ? 
N2 C16 C9 106.8(4) . . ? 
C17 C16 C9 113.9(4) . . ? 
C22 C17 C18 118.6(5) . . ? 
C22 C17 C16 119.6(5) . . ? 
C18 C17 C16 121.7(4) . . ? 
C19 C18 C17 120.2(5) . . ? 
C20 C19 C18 120.1(6) . . ? 
C21 C20 C19 120.5(5) . . ? 
C20 C21 C22 120.5(5) . . ? 
C17 C22 C21 120.0(5) . . ? 
N2 C23 C24 123.8(4) . . ? 
C29 C24 C25 120.9(4) . . ? 
C29 C24 C23 118.8(4) . . ? 
C25 C24 C23 120.3(4) . . ? 
O2 C25 C24 121.8(4) . . ? 
O2 C25 C26 121.4(4) . . ? 
C24 C25 C26 116.8(4) . . ? 
C27 C26 C25 120.1(4) . . ? 
C27 C26 C31 118.7(4) . . ? 
C25 C26 C31 121.1(4) . . ? 
C26 C27 C28 122.6(4) . . ? 
C29 C28 C27 117.2(4) . . ? 
C29 C28 C30 122.5(4) . . ? 
C27 C28 C30 120.2(4) . . ? 
C28 C29 C24 122.2(4) . . ? 
N3 C31 C26 126.3(4) . . ? 
C33 C32 N3 111.7(4) . . ? 
C33 C32 C39 112.8(4) . . ? 
N3 C32 C39 107.2(3) . . ? 
C38 C33 C34 118.2(4) . . ? 
C38 C33 C32 118.9(4) . . ? 
C34 C33 C32 122.8(4) . . ? 
C33 C34 C35 120.6(5) . . ? 
C36 C35 C34 120.8(5) . . ? 
C35 C36 C37 119.2(5) . . ? 
C36 C37 C38 121.5(5) . . ? 
C33 C38 C37 119.6(5) . . ? 
N4 C39 C40 114.3(4) . . ? 
N4 C39 C32 109.6(4) . . ? 
C40 C39 C32 109.6(4) . . ? 
C41 C40 C45 118.6(4) . . ? 
C41 C40 C39 122.0(4) . . ? 
C45 C40 C39 119.3(4) . . ? 
C42 C41 C40 121.2(5) . . ? 
C43 C42 C41 119.9(5) . . ? 
C42 C43 C44 120.5(5) . . ? 
C45 C44 C43 120.1(5) . . ? 
C44 C45 C40 119.7(5) . . ? 
N4 C46 C6 124.5(4) . . ? 
N5 C47 C48 177.2(10) . . ? 
N6 C49 C50 178.3(7) . . ? 
  
_diffrn_measured_fraction_theta_max    0.951 
_diffrn_reflns_theta_full              28.53 
_diffrn_measured_fraction_theta_full   0.951 
_refine_diff_density_max    1.031 
_refine_diff_density_min   -0.760 
_refine_diff_density_rms    0.095