Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002 

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Chun-ying, Duan'
'Cheng-jie, Fang'
'Dong, Guo'
'Qing-jin, Meng'

_publ_contact_author_name     	'Dr Duan Chun-ying'  
_publ_contact_author_address 
;
Coordination Chemistry Institute
and State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       'DUANCY@NJU.EDU.CN'

_publ_section_title		
;
Synthesis and crystal structure of triangular nickel (II) complex
with the shortest imine-based rigid ligand
;

data_[NiL(SCN)]3

_database_code_CSD	172865


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C46 H36 N20 Ni3 S6' 
_chemical_formula_weight          1237.44 

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' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'P21/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                    16.671(5) 
_cell_length_b                    15.275(5) 
_cell_length_c                    22.405(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.003(16) 
_cell_angle_gamma                 90.00 
_cell_volume                      5601(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1437 
_cell_measurement_theta_min       2.49 
_cell_measurement_theta_max       15.85 

_exptl_crystal_description        BLOCK 
_exptl_crystal_colour             DARK-RED 
_exptl_crystal_size_max           0.2 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.468 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2528 
_exptl_absorpt_coefficient_mu     1.275 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.754 
_exptl_absorpt_correction_T_max   0.796 
_exptl_absorpt_process_details    'SADABS' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number             22705
_diffrn_reflns_av_R_equivalents   0.1623 
_diffrn_reflns_av_sigmaI/netI     0.1885 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.62 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              7312 
_reflns_number_gt                 3343 
_reflns_threshold_expression      >2sigma(I) 


_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker 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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7312 
_refine_ls_number_parameters      648 
_refine_ls_number_restraints      47 
_refine_ls_R_factor_all           0.1574 
_refine_ls_R_factor_gt            0.0726 
_refine_ls_wR_factor_ref          0.1390 
_refine_ls_wR_factor_gt           0.1216 
_refine_ls_goodness_of_fit_ref    1.010 
_refine_ls_restrained_S_all       1.030 
_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 0.41650(7) 0.19723(9) 0.09153(5) 0.0448(4) Uani 1 1 d . . . 
Ni2 Ni 0.15597(7) 0.17384(9) -0.06387(5) 0.0508(4) Uani 1 1 d . . . 
Ni3 Ni 0.27101(9) 0.46063(10) 0.00654(6) 0.0727(5) Uani 1 1 d . . . 
S1 S 0.34380(17) 0.1593(2) -0.18912(12) 0.0799(10) Uani 1 1 d D . . 
S2 S 0.21285(18) 0.2000(3) 0.20755(13) 0.0882(11) Uani 1 1 d D . . 
S3 S 0.4722(2) -0.0345(3) 0.23262(14) 0.1127(14) Uani 1 1 d D . . 
S4 S 0.2153(2) -0.1081(3) -0.13031(15) 0.1111(14) Uani 1 1 d D . . 
S5 S 0.0493(3) 0.6558(4) -0.0312(3) 0.239(3) Uani 1 1 d D . . 
S6 S 0.4472(3) 0.6777(4) 0.0859(3) 0.228(3) Uani 1 1 d D . . 
N1 N 0.5127(4) 0.2591(6) 0.1490(3) 0.050(2) Uani 1 1 d . . . 
N2 N 0.4146(5) 0.3269(5) 0.0519(3) 0.045(2) Uani 1 1 d . . . 
N3 N 0.3639(4) 0.3673(5) 0.0038(3) 0.046(2) Uani 1 1 d . . . 
N4 N 0.2657(6) 0.4470(7) -0.0862(4) 0.082(3) Uani 1 1 d . . . 
C1 C 0.5647(6) 0.2231(7) 0.1944(4) 0.054(3) Uani 1 1 d D . . 
H1A H 0.5570 0.1644 0.2029 0.065 Uiso 1 1 calc R . . 
C2 C 0.6291(7) 0.2660(8) 0.2298(5) 0.093(4) Uani 1 1 d D . . 
H2A H 0.6677 0.2378 0.2590 0.112 Uiso 1 1 calc R . . 
C3 C 0.6316(7) 0.3530(8) 0.2184(5) 0.095(4) Uani 1 1 d DU . . 
H3A H 0.6710 0.3867 0.2432 0.114 Uiso 1 1 calc R . . 
C4 C 0.5789(7) 0.3940(7) 0.1723(5) 0.099(5) Uani 1 1 d D . . 
H4A H 0.5822 0.4538 0.1653 0.118 Uiso 1 1 calc R . . 
N5 N 0.4929(5) 0.1539(5) 0.0333(3) 0.044(2) Uani 1 1 d . . . 
N6 N 0.3343(4) 0.1407(5) 0.0190(3) 0.039(2) Uani 1 1 d . . . 
N7 N 0.2478(5) 0.1348(5) 0.0111(3) 0.048(2) Uani 1 1 d . . . 
N8 N 0.0872(5) 0.1320(5) -0.0029(3) 0.050(2) Uani 1 1 d . . . 
N9 N 0.0571(5) 0.2162(8) -0.1258(4) 0.066(3) Uani 1 1 d . . . 
N10 N 0.1406(5) 0.3081(6) -0.0353(4) 0.055(2) Uani 1 1 d . . . 
N11 N 0.1834(5) 0.3592(6) 0.0116(4) 0.057(2) Uani 1 1 d . . . 
N12 N 0.2693(7) 0.4516(7) 0.0986(4) 0.075(3) Uani 1 1 d . . . 
N13 N 0.2366(4) 0.2124(6) -0.1164(3) 0.056(3) Uani 1 1 d D . . 
N14 N 0.3299(4) 0.2367(6) 0.1371(3) 0.056(3) Uani 1 1 d D . . 
N15 N 0.4300(5) 0.0862(5) 0.1408(3) 0.056(2) Uani 1 1 d D . . 
N16 N 0.1583(6) 0.0524(6) -0.0984(4) 0.076(3) Uani 1 1 d D . . 
N17 N 0.1782(6) 0.5439(7) -0.0048(5) 0.109(4) Uani 1 1 d D . . 
N18 N 0.3689(7) 0.5561(6) 0.0104(4) 0.078(3) Uani 1 1 d D . . 
C5 C 0.5210(7) 0.3424(8) 0.1370(5) 0.065(3) Uani 1 1 d D . . 
C6 C 0.4643(6) 0.3793(7) 0.0846(5) 0.062(3) Uani 1 1 d . . . 
H6A H 0.4646 0.4387 0.0757 0.074 Uiso 1 1 calc R . . 
C7 C 0.3711(6) 0.3485(8) -0.0498(5) 0.071(4) Uani 1 1 d . . . 
H7A H 0.4069 0.3045 -0.0565 0.086 Uiso 1 1 calc R . . 
C8 C 0.3248(8) 0.3942(8) -0.0996(4) 0.069(4) Uani 1 1 d D . . 
C9 C 0.3338(7) 0.3834(7) -0.1584(5) 0.081(4) Uani 1 1 d D . . 
H9A H 0.3747 0.3469 -0.1672 0.098 Uiso 1 1 calc R . . 
C10 C 0.2831(8) 0.4260(8) -0.2045(5) 0.090(4) Uani 1 1 d DU . . 
H10A H 0.2899 0.4211 -0.2446 0.107 Uiso 1 1 calc R . . 
C11 C 0.2220(7) 0.4761(8) -0.1893(5) 0.095(5) Uani 1 1 d D . . 
H11A H 0.1849 0.5035 -0.2198 0.114 Uiso 1 1 calc R . . 
C12 C 0.2144(7) 0.4865(9) -0.1296(5) 0.101(5) Uani 1 1 d D . . 
H12A H 0.1729 0.5215 -0.1200 0.121 Uiso 1 1 calc R . . 
C13 C 0.5731(7) 0.1611(7) 0.0405(4) 0.062(3) Uani 1 1 d . . . 
H13A H 0.6019 0.1891 0.0749 0.074 Uiso 1 1 calc R . . 
C14 C 0.6144(6) 0.1287(8) -0.0011(5) 0.064(3) Uani 1 1 d . . . 
H14A H 0.6711 0.1328 0.0064 0.077 Uiso 1 1 calc R . . 
C15 C 0.5764(6) 0.0911(7) -0.0524(5) 0.065(3) Uani 1 1 d . . . 
H15A H 0.6050 0.0707 -0.0814 0.078 Uiso 1 1 calc R . . 
C16 C 0.4923(6) 0.0838(7) -0.0602(4) 0.052(3) Uani 1 1 d . . . 
H16A H 0.4631 0.0570 -0.0950 0.062 Uiso 1 1 calc R . . 
C17 C 0.4527(6) 0.1152(6) -0.0180(4) 0.040(3) Uani 1 1 d . . . 
C18 C 0.3657(6) 0.1071(6) -0.0231(4) 0.042(3) Uani 1 1 d . . . 
H18A H 0.3337 0.0784 -0.0558 0.050 Uiso 1 1 calc R . . 
C19 C 0.2191(6) 0.0988(7) 0.0539(4) 0.049(3) Uani 1 1 d . . . 
H19A H 0.2538 0.0745 0.0872 0.059 Uiso 1 1 calc R . . 
C20 C 0.1304(6) 0.0965(7) 0.0494(5) 0.048(3) Uani 1 1 d . . . 
C21 C 0.0977(7) 0.0629(7) 0.0943(4) 0.061(3) Uani 1 1 d . . . 
H21A H 0.1298 0.0381 0.1286 0.073 Uiso 1 1 calc R . . 
C22 C 0.0095(7) 0.0672(8) 0.0866(5) 0.077(4) Uani 1 1 d . . . 
H22A H -0.0166 0.0460 0.1168 0.092 Uiso 1 1 calc R . . 
C23 C -0.0345(6) 0.1020(8) 0.0354(5) 0.067(3) Uani 1 1 d . . . 
H23A H -0.0912 0.1048 0.0291 0.080 Uiso 1 1 calc R . . 
C24 C 0.0080(7) 0.1337(7) -0.0076(4) 0.064(3) Uani 1 1 d . . . 
H24A H -0.0225 0.1581 -0.0427 0.077 Uiso 1 1 calc R . . 
C25 C 0.0122(7) 0.1724(9) -0.1696(5) 0.086(4) Uani 1 1 d . . . 
H25A H 0.0270 0.1144 -0.1738 0.103 Uiso 1 1 calc R . . 
C26 C -0.0567(8) 0.2027(10) -0.2116(6) 0.094(5) Uani 1 1 d U . . 
H26A H -0.0877 0.1673 -0.2411 0.113 Uiso 1 1 calc R . . 
C27 C -0.0725(8) 0.2879(12) -0.2045(5) 0.116(6) Uani 1 1 d . . . 
H27A H -0.1161 0.3129 -0.2311 0.139 Uiso 1 1 calc R . . 
C28 C -0.0293(7) 0.3391(10) -0.1614(5) 0.099(5) Uani 1 1 d . . . 
H28A H -0.0418 0.3980 -0.1580 0.119 Uiso 1 1 calc R . . 
C29 C 0.0361(7) 0.2990(11) -0.1214(5) 0.075(4) Uani 1 1 d . . . 
C30 C 0.0845(6) 0.3488(9) -0.0709(5) 0.072(4) Uani 1 1 d . . . 
H30A H 0.0745 0.4078 -0.0652 0.086 Uiso 1 1 calc R . . 
C31 C 0.1648(6) 0.3512(7) 0.0634(5) 0.065(3) Uani 1 1 d . . . 
H31A H 0.1260 0.3102 0.0696 0.078 Uiso 1 1 calc R . . 
C32 C 0.2025(8) 0.4040(9) 0.1110(5) 0.074(4) Uani 1 1 d . . . 
C33 C 0.1800(8) 0.4101(9) 0.1665(6) 0.093(4) Uani 1 1 d . . . 
H33A H 0.1341 0.3804 0.1738 0.112 Uiso 1 1 calc R . . 
C34 C 0.2264(11) 0.4610(12) 0.2119(6) 0.110(6) Uani 1 1 d . . . 
H34A H 0.2129 0.4633 0.2503 0.132 Uiso 1 1 calc R . . 
C35 C 0.2907(10) 0.5069(10) 0.2006(6) 0.108(5) Uani 1 1 d . . . 
H35A H 0.3205 0.5417 0.2310 0.129 Uiso 1 1 calc R . . 
C36 C 0.3130(8) 0.5032(9) 0.1445(7) 0.090(4) Uani 1 1 d . . . 
H36A H 0.3576 0.5353 0.1374 0.108 Uiso 1 1 calc R . . 
C37 C 0.2811(5) 0.1904(7) -0.1467(4) 0.049(3) Uani 1 1 d D . . 
C38 C 0.2807(5) 0.2234(7) 0.1661(4) 0.056(3) Uani 1 1 d D . . 
C39 C 0.4448(6) 0.0354(6) 0.1793(4) 0.063(3) Uani 1 1 d D . . 
C40 C 0.1837(7) -0.0132(6) -0.1122(5) 0.067(4) Uani 1 1 d D . . 
C41 C 0.1256(6) 0.5921(7) -0.0146(5) 0.087(4) Uani 1 1 d D . . 
C42 C 0.3910(7) 0.6104(7) 0.0404(5) 0.092(5) Uani 1 1 d D . . 
C43 C 0.7744(10) 0.1736(15) -0.1021(8) 0.149(7) Uiso 1 1 d . . . 
C45 C -0.0007(9) 0.1396(13) 0.2418(7) 0.127(5) Uiso 1 1 d . . . 
C44 C 0.7605(10) 0.2653(12) -0.1131(7) 0.193(8) Uiso 1 1 d . . . 
H44C H 0.7839 0.2977 -0.0773 0.232 Uiso 1 1 calc R . . 
H44A H 0.7028 0.2763 -0.1231 0.232 Uiso 1 1 calc R . . 
H44B H 0.7856 0.2833 -0.1463 0.232 Uiso 1 1 calc R . . 
C46 C -0.0180(9) 0.2164(12) 0.2194(6) 0.191(8) Uiso 1 1 d . . . 
H46C H -0.0631 0.2125 0.1857 0.229 Uiso 1 1 calc R . . 
H46A H 0.0286 0.2401 0.2057 0.229 Uiso 1 1 calc R . . 
H46B H -0.0325 0.2539 0.2501 0.229 Uiso 1 1 calc R . . 
N20 N 0.0077(8) 0.0623(10) 0.2464(6) 0.160(5) Uiso 1 1 d . . . 
N19 N 0.7791(10) 0.1031(14) -0.1022(7) 0.220(8) Uiso 1 1 d . . . 

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 0.0465(8) 0.0465(9) 0.0398(7) -0.0030(7) 0.0041(6) 0.0020(7) 
Ni2 0.0447(8) 0.0659(11) 0.0406(8) 0.0028(8) 0.0048(6) -0.0035(8) 
Ni3 0.0924(11) 0.0639(12) 0.0596(10) 0.0100(8) 0.0092(8) 0.0240(10) 
S1 0.076(2) 0.103(3) 0.0632(19) -0.0060(19) 0.0197(16) -0.003(2) 
S2 0.082(2) 0.110(3) 0.082(2) 0.001(2) 0.0377(17) -0.013(2) 
S3 0.154(3) 0.098(3) 0.093(3) 0.050(2) 0.043(2) 0.035(3) 
S4 0.136(3) 0.111(4) 0.083(3) -0.012(2) 0.015(2) 0.040(3) 
S5 0.178(5) 0.261(8) 0.295(7) 0.093(6) 0.087(5) 0.159(5) 
S6 0.162(5) 0.210(7) 0.321(7) 0.028(6) 0.065(5) -0.069(5) 
N1 0.050(6) 0.057(7) 0.043(5) -0.004(5) 0.005(4) 0.009(5) 
N2 0.053(5) 0.041(6) 0.036(5) 0.011(4) 0.001(4) 0.006(5) 
N3 0.049(5) 0.041(6) 0.044(5) 0.008(5) 0.003(4) 0.004(4) 
N4 0.110(8) 0.081(9) 0.043(6) 0.014(6) -0.013(6) 0.001(7) 
C1 0.055(7) 0.051(8) 0.050(7) -0.004(6) -0.007(5) -0.014(6) 
C2 0.087(9) 0.085(11) 0.088(9) 0.004(9) -0.033(7) 0.004(9) 
C3 0.085(7) 0.081(8) 0.102(8) 0.007(7) -0.023(6) -0.016(7) 
C4 0.106(10) 0.055(9) 0.112(10) 0.025(8) -0.038(8) -0.042(9) 
N5 0.040(5) 0.048(6) 0.048(5) -0.002(4) 0.014(4) 0.004(5) 
N6 0.032(5) 0.044(6) 0.042(5) 0.005(4) 0.005(4) 0.009(4) 
N7 0.066(6) 0.049(6) 0.031(5) -0.002(4) 0.013(5) -0.001(5) 
N8 0.028(5) 0.064(7) 0.056(6) 0.004(5) 0.001(4) -0.015(5) 
N9 0.059(7) 0.101(9) 0.035(6) 0.012(6) 0.002(5) -0.023(7) 
N10 0.058(6) 0.055(6) 0.050(6) 0.000(5) 0.009(4) 0.005(5) 
N11 0.065(6) 0.050(7) 0.054(6) 0.004(5) 0.002(5) 0.025(5) 
N12 0.099(8) 0.075(8) 0.045(6) -0.012(6) -0.004(6) 0.037(7) 
N13 0.059(6) 0.071(7) 0.035(5) 0.000(5) 0.003(4) -0.014(5) 
N14 0.039(5) 0.071(7) 0.056(6) -0.002(5) 0.003(4) 0.014(5) 
N15 0.066(6) 0.052(7) 0.050(6) 0.000(5) 0.010(5) 0.008(5) 
N16 0.069(7) 0.110(11) 0.048(6) -0.027(6) 0.011(5) -0.028(7) 
N17 0.106(9) 0.111(11) 0.106(8) 0.038(8) 0.015(7) 0.057(8) 
N18 0.119(9) 0.046(7) 0.055(6) -0.012(5) -0.023(6) 0.017(7) 
C5 0.074(9) 0.048(9) 0.067(8) 0.006(7) 0.003(7) -0.017(8) 
C6 0.064(8) 0.046(8) 0.068(8) 0.006(7) -0.007(6) 0.002(7) 
C7 0.100(9) 0.075(10) 0.041(7) 0.011(7) 0.018(7) 0.031(8) 
C8 0.111(10) 0.063(9) 0.031(7) 0.004(7) 0.008(7) 0.014(8) 
C9 0.115(10) 0.074(10) 0.049(8) -0.001(7) 0.000(7) -0.012(8) 
C10 0.115(8) 0.084(8) 0.066(7) 0.021(6) 0.010(7) -0.031(7) 
C11 0.099(11) 0.099(12) 0.072(10) 0.058(9) -0.020(8) -0.025(9) 
C12 0.116(11) 0.123(13) 0.051(8) 0.041(9) -0.013(8) 0.040(10) 
C13 0.056(8) 0.075(10) 0.058(7) -0.014(7) 0.018(6) 0.003(7) 
C14 0.041(7) 0.083(10) 0.065(8) -0.002(7) 0.002(6) -0.010(7) 
C15 0.051(8) 0.084(10) 0.061(8) -0.005(7) 0.017(6) 0.001(7) 
C16 0.057(7) 0.061(8) 0.036(6) 0.007(6) 0.007(6) 0.002(6) 
C17 0.047(7) 0.035(7) 0.039(6) -0.009(5) 0.010(6) 0.012(6) 
C18 0.044(7) 0.050(8) 0.030(6) 0.003(5) 0.002(5) 0.014(6) 
C19 0.042(7) 0.069(9) 0.033(6) -0.005(6) -0.001(5) 0.008(6) 
C20 0.045(7) 0.048(8) 0.054(7) 0.004(6) 0.017(6) -0.016(6) 
C21 0.069(8) 0.069(9) 0.045(7) 0.011(6) 0.011(6) -0.024(7) 
C22 0.079(9) 0.107(12) 0.053(8) -0.002(7) 0.032(7) -0.039(8) 
C23 0.047(7) 0.093(10) 0.058(8) 0.002(7) 0.005(7) 0.003(7) 
C24 0.071(9) 0.077(9) 0.043(7) 0.000(6) 0.009(7) 0.007(8) 
C25 0.075(9) 0.130(13) 0.051(8) 0.022(8) 0.005(6) -0.012(9) 
C26 0.087(8) 0.118(9) 0.075(7) 0.007(8) 0.008(6) 0.000(8) 
C27 0.087(10) 0.194(19) 0.046(8) -0.003(11) -0.038(7) -0.022(12) 
C28 0.076(9) 0.143(15) 0.072(9) 0.032(10) 0.001(7) 0.029(10) 
C29 0.058(8) 0.115(13) 0.049(8) 0.018(10) 0.001(6) 0.002(10) 
C30 0.058(8) 0.103(11) 0.053(7) 0.013(7) 0.007(6) 0.021(8) 
C31 0.091(9) 0.057(9) 0.046(7) -0.007(7) 0.012(7) -0.003(7) 
C32 0.085(10) 0.085(12) 0.055(9) 0.002(8) 0.025(8) 0.023(9) 
C33 0.121(11) 0.098(12) 0.062(9) -0.006(9) 0.021(9) 0.016(9) 
C34 0.149(15) 0.125(17) 0.065(10) 0.002(10) 0.043(11) 0.039(12) 
C35 0.156(16) 0.090(13) 0.075(12) -0.036(9) 0.018(10) 0.016(12) 
C36 0.116(11) 0.072(10) 0.084(10) 0.007(9) 0.022(9) 0.014(9) 
C37 0.053(7) 0.057(8) 0.040(6) 0.017(6) 0.014(5) 0.019(6) 
C38 0.051(8) 0.058(8) 0.052(7) -0.014(6) -0.009(6) 0.000(7) 
C39 0.058(7) 0.071(10) 0.062(8) -0.001(7) 0.018(6) 0.001(7) 
C40 0.061(9) 0.113(13) 0.025(7) -0.010(8) 0.000(6) -0.025(9) 
C41 0.083(10) 0.087(12) 0.086(9) 0.015(8) 0.007(8) 0.018(8) 
C42 0.043(8) 0.080(12) 0.147(15) 0.060(10) 0.000(9) -0.036(8) 

_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 N14 2.013(7) . ? 
Ni1 N15 2.013(7) . ? 
Ni1 N1 2.082(8) . ? 
Ni1 N5 2.097(7) . ? 
Ni1 N6 2.101(7) . ? 
Ni1 N2 2.168(8) . ? 
Ni2 N16 2.014(8) . ? 
Ni2 N13 2.035(7) . ? 
Ni2 N9 2.046(9) . ? 
Ni2 N8 2.047(7) . ? 
Ni2 N7 2.130(7) . ? 
Ni2 N10 2.178(9) . ? 
Ni3 N17 1.981(8) . ? 
Ni3 N12 2.074(9) . ? 
Ni3 N4 2.074(9) . ? 
Ni3 N3 2.114(8) . ? 
Ni3 N11 2.147(9) . ? 
Ni3 N18 2.178(11) . ? 
S1 C37 1.613(6) . ? 
S2 C38 1.634(7) . ? 
S3 C39 1.602(7) . ? 
S4 C40 1.620(7) . ? 
S5 C41 1.589(7) . ? 
S6 C42 1.615(7) . ? 
N1 C5 1.313(12) . ? 
N1 C1 1.323(10) . ? 
N2 C6 1.277(10) . ? 
N2 N3 1.383(8) . ? 
N3 C7 1.262(10) . ? 
N4 C12 1.313(11) . ? 
N4 C8 1.350(12) . ? 
C1 C2 1.374(8) . ? 
C2 C3 1.355(9) . ? 
C3 C4 1.373(8) . ? 
C4 C5 1.373(8) . ? 
N5 C13 1.320(10) . ? 
N5 C17 1.352(9) . ? 
N6 C18 1.271(9) . ? 
N6 N7 1.422(9) . ? 
N7 C19 1.274(10) . ? 
N8 C24 1.303(11) . ? 
N8 C20 1.364(10) . ? 
N9 C25 1.300(12) . ? 
N9 C29 1.322(15) . ? 
N10 C30 1.270(10) . ? 
N10 N11 1.390(10) . ? 
N11 C31 1.265(11) . ? 
N12 C36 1.386(13) . ? 
N12 C32 1.401(13) . ? 
N13 C37 1.148(5) . ? 
N14 C38 1.159(5) . ? 
N15 C39 1.151(5) . ? 
N16 C40 1.153(5) . ? 
N17 C41 1.134(5) . ? 
N18 C42 1.087(5) . ? 
C5 C6 1.471(12) . ? 
C7 C8 1.415(13) . ? 
C8 C9 1.365(8) . ? 
C9 C10 1.367(8) . ? 
C10 C11 1.368(9) . ? 
C11 C12 1.376(8) . ? 
C13 C14 1.353(12) . ? 
C14 C15 1.332(11) . ? 
C15 C16 1.384(12) . ? 
C16 C17 1.342(11) . ? 
C17 C18 1.438(11) . ? 
C19 C20 1.463(11) . ? 
C20 C21 1.335(11) . ? 
C21 C22 1.449(12) . ? 
C22 C23 1.347(12) . ? 
C23 C24 1.386(12) . ? 
C25 C26 1.416(14) . ? 
C26 C27 1.343(18) . ? 
C27 C28 1.340(15) . ? 
C28 C29 1.412(14) . ? 
C29 C30 1.471(14) . ? 
C31 C32 1.388(14) . ? 
C32 C33 1.370(14) . ? 
C33 C34 1.393(16) . ? 
C34 C35 1.345(17) . ? 
C35 C36 1.378(14) . ? 
C43 N19 1.08(3) . ? 
C43 C44 1.43(2) . ? 
C45 N20 1.19(2) . ? 
C45 C46 1.29(2) . ? 

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 
N14 Ni1 N15 89.4(3) . . ? 
N14 Ni1 N1 95.3(3) . . ? 
N15 Ni1 N1 92.9(3) . . ? 
N14 Ni1 N5 171.8(3) . . ? 
N15 Ni1 N5 93.3(3) . . ? 
N1 Ni1 N5 92.3(3) . . ? 
N14 Ni1 N6 95.2(3) . . ? 
N15 Ni1 N6 93.8(3) . . ? 
N1 Ni1 N6 167.6(3) . . ? 
N5 Ni1 N6 76.9(3) . . ? 
N14 Ni1 N2 88.7(3) . . ? 
N15 Ni1 N2 170.3(3) . . ? 
N1 Ni1 N2 77.7(3) . . ? 
N5 Ni1 N2 89.8(3) . . ? 
N6 Ni1 N2 95.9(3) . . ? 
N16 Ni2 N13 88.9(4) . . ? 
N16 Ni2 N9 95.9(4) . . ? 
N13 Ni2 N9 93.0(3) . . ? 
N16 Ni2 N8 91.4(4) . . ? 
N13 Ni2 N8 172.9(3) . . ? 
N9 Ni2 N8 94.0(3) . . ? 
N16 Ni2 N7 88.9(3) . . ? 
N13 Ni2 N7 94.7(3) . . ? 
N9 Ni2 N7 171.0(3) . . ? 
N8 Ni2 N7 78.2(3) . . ? 
N16 Ni2 N10 173.0(4) . . ? 
N13 Ni2 N10 91.4(3) . . ? 
N9 Ni2 N10 77.1(4) . . ? 
N8 Ni2 N10 89.2(3) . . ? 
N7 Ni2 N10 98.0(3) . . ? 
N17 Ni3 N12 90.7(4) . . ? 
N17 Ni3 N4 93.0(4) . . ? 
N12 Ni3 N4 169.9(5) . . ? 
N17 Ni3 N3 170.9(4) . . ? 
N12 Ni3 N3 97.7(3) . . ? 
N4 Ni3 N3 78.1(4) . . ? 
N17 Ni3 N11 87.0(4) . . ? 
N12 Ni3 N11 76.2(4) . . ? 
N4 Ni3 N11 94.6(4) . . ? 
N3 Ni3 N11 91.4(3) . . ? 
N17 Ni3 N18 97.8(4) . . ? 
N12 Ni3 N18 99.0(4) . . ? 
N4 Ni3 N18 89.7(4) . . ? 
N3 Ni3 N18 84.5(3) . . ? 
N11 Ni3 N18 173.3(3) . . ? 
C5 N1 C1 118.8(9) . . ? 
C5 N1 Ni1 114.3(7) . . ? 
C1 N1 Ni1 126.9(8) . . ? 
C6 N2 N3 113.6(8) . . ? 
C6 N2 Ni1 112.4(6) . . ? 
N3 N2 Ni1 133.3(6) . . ? 
C7 N3 N2 119.0(8) . . ? 
C7 N3 Ni3 112.7(7) . . ? 
N2 N3 Ni3 128.3(6) . . ? 
C12 N4 C8 120.7(10) . . ? 
C12 N4 Ni3 126.4(10) . . ? 
C8 N4 Ni3 112.9(7) . . ? 
N1 C1 C2 124.8(10) . . ? 
C3 C2 C1 114.0(10) . . ? 
C2 C3 C4 123.4(11) . . ? 
C3 C4 C5 116.8(10) . . ? 
C13 N5 C17 117.8(8) . . ? 
C13 N5 Ni1 128.3(7) . . ? 
C17 N5 Ni1 113.9(6) . . ? 
C18 N6 N7 115.7(7) . . ? 
C18 N6 Ni1 116.1(6) . . ? 
N7 N6 Ni1 128.3(5) . . ? 
C19 N7 N6 116.8(7) . . ? 
C19 N7 Ni2 113.5(7) . . ? 
N6 N7 Ni2 129.8(5) . . ? 
C24 N8 C20 116.0(8) . . ? 
C24 N8 Ni2 128.8(7) . . ? 
C20 N8 Ni2 115.1(6) . . ? 
C25 N9 C29 115.2(11) . . ? 
C25 N9 Ni2 128.5(10) . . ? 
C29 N9 Ni2 116.3(8) . . ? 
C30 N10 N11 114.2(9) . . ? 
C30 N10 Ni2 113.0(8) . . ? 
N11 N10 Ni2 132.7(6) . . ? 
C31 N11 N10 117.3(9) . . ? 
C31 N11 Ni3 114.0(8) . . ? 
N10 N11 Ni3 128.4(6) . . ? 
C36 N12 C32 118.3(11) . . ? 
C36 N12 Ni3 126.5(11) . . ? 
C32 N12 Ni3 113.1(8) . . ? 
C37 N13 Ni2 146.1(9) . . ? 
C38 N14 Ni1 152.3(10) . . ? 
C39 N15 Ni1 164.7(9) . . ? 
C40 N16 Ni2 160.0(11) . . ? 
C41 N17 Ni3 176.2(12) . . ? 
C42 N18 Ni3 134.4(12) . . ? 
N1 C5 C4 121.8(10) . . ? 
N1 C5 C6 117.2(9) . . ? 
C4 C5 C6 120.9(11) . . ? 
N2 C6 C5 117.7(10) . . ? 
N3 C7 C8 120.0(11) . . ? 
N4 C8 C9 120.4(11) . . ? 
N4 C8 C7 115.6(9) . . ? 
C9 C8 C7 123.9(13) . . ? 
C8 C9 C10 120.3(11) . . ? 
C9 C10 C11 117.4(11) . . ? 
C10 C11 C12 121.2(11) . . ? 
N4 C12 C11 119.8(12) . . ? 
N5 C13 C14 121.5(10) . . ? 
C15 C14 C13 122.1(10) . . ? 
C14 C15 C16 116.6(10) . . ? 
C17 C16 C15 120.3(9) . . ? 
C16 C17 N5 121.6(9) . . ? 
C16 C17 C18 122.6(9) . . ? 
N5 C17 C18 115.8(8) . . ? 
N6 C18 C17 117.3(9) . . ? 
N7 C19 C20 118.5(9) . . ? 
C21 C20 N8 125.0(9) . . ? 
C21 C20 C19 120.7(10) . . ? 
N8 C20 C19 114.3(9) . . ? 
C20 C21 C22 116.4(9) . . ? 
C23 C22 C21 119.6(9) . . ? 
C22 C23 C24 117.5(10) . . ? 
N8 C24 C23 125.5(10) . . ? 
N9 C25 C26 127.7(14) . . ? 
C27 C26 C25 112.9(13) . . ? 
C28 C27 C26 124.1(14) . . ? 
C27 C28 C29 116.6(14) . . ? 
N9 C29 C28 123.5(13) . . ? 
N9 C29 C30 115.9(11) . . ? 
C28 C29 C30 120.6(15) . . ? 
N10 C30 C29 117.4(12) . . ? 
N11 C31 C32 119.6(12) . . ? 
C33 C32 C31 125.0(15) . . ? 
C33 C32 N12 120.7(13) . . ? 
C31 C32 N12 114.3(11) . . ? 
C32 C33 C34 119.4(14) . . ? 
C35 C34 C33 120.3(14) . . ? 
C34 C35 C36 121.0(15) . . ? 
C35 C36 N12 120.3(13) . . ? 
N13 C37 S1 179.8(11) . . ? 
N14 C38 S2 177.3(12) . . ? 
N15 C39 S3 175.8(11) . . ? 
N16 C40 S4 176.9(13) . . ? 
N17 C41 S5 176.7(14) . . ? 
N18 C42 S6 164.4(14) . . ? 
N19 C43 C44 170(2) . . ? 
N20 C45 C46 162.1(19) . . ? 

_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.081 
_refine_diff_density_min   -0.675 
_refine_diff_density_rms    0.080 

#########################################
#########     END  of  CIF   ############
#########################################

data_[Ni2L3(BF4)4]

_database_code_CSD	178249


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C40 H36 B4 F16 N14 Ni2' 
_chemical_formula_weight          1177.49 

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' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 


_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'P21/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                    13.177(2) 
_cell_length_b                    20.579(3) 
_cell_length_c                    20.410(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.880(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      5494.6(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1451
_cell_measurement_theta_min       2.57 
_cell_measurement_theta_max       20.43 

_exptl_crystal_description        block
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.423 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2376 
_exptl_absorpt_coefficient_mu     0.782 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number             27961 
_diffrn_reflns_av_R_equivalents   0.0790 
_diffrn_reflns_av_sigmaI/netI     0.0802 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.84 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              9648 
_reflns_number_gt                 5889 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker 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^)+(0.0974P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     'riding model' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9648 
_refine_ls_number_parameters      842 
_refine_ls_number_restraints      560 
_refine_ls_R_factor_all           0.1019 
_refine_ls_R_factor_gt            0.0671 
_refine_ls_wR_factor_ref          0.1937 
_refine_ls_wR_factor_gt           0.1815 
_refine_ls_goodness_of_fit_ref    1.078 
_refine_ls_restrained_S_all       1.240 
_refine_ls_shift/su_max           0.015 
_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 0.72174(5) 0.37280(3) 0.26241(3) 0.04432(18) Uani 1 1 d . . . 
Ni2 Ni 0.77450(5) 0.19264(3) 0.25492(3) 0.04312(18) Uani 1 1 d . . . 
N1 N 0.7139(3) 0.42972(18) 0.1769(2) 0.0467(10) Uani 1 1 d . . . 
N2 N 0.8252(3) 0.32824(18) 0.20760(19) 0.0421(10) Uani 1 1 d . . . 
N3 N 0.8660(3) 0.26693(17) 0.22586(18) 0.0407(10) Uani 1 1 d . . . 
N4 N 0.9223(3) 0.1571(2) 0.2810(2) 0.0494(11) Uani 1 1 d . . . 
N5 N 0.8194(3) 0.43419(19) 0.3206(2) 0.0506(11) Uani 1 1 d . . . 
N6 N 0.7769(3) 0.3139(2) 0.3417(2) 0.0508(11) Uani 1 1 d . . . 
N7 N 0.7600(3) 0.24697(19) 0.3397(2) 0.0487(11) Uani 1 1 d . . . 
N8 N 0.7036(3) 0.1269(2) 0.3129(2) 0.0510(11) Uani 1 1 d . . . 
N9 N 0.5882(3) 0.4067(2) 0.2954(2) 0.0553(12) Uani 1 1 d . . . 
N10 N 0.6167(3) 0.30093(18) 0.2302(2) 0.0457(10) Uani 1 1 d . . . 
N11 N 0.6494(3) 0.24189(18) 0.2068(2) 0.0441(10) Uani 1 1 d . . . 
N12 N 0.7436(3) 0.14094(19) 0.1662(2) 0.0488(11) Uani 1 1 d . . . 
C1 C 0.6566(4) 0.4819(3) 0.1624(3) 0.0558(14) Uiso 1 1 d . . . 
H1A H 0.6108 0.4942 0.1914 0.067 Uiso 1 1 calc R . . 
C2 C 0.6615(5) 0.5187(3) 0.1068(3) 0.0647(16) Uani 1 1 d . . . 
H2A H 0.6211 0.5556 0.0989 0.078 Uiso 1 1 calc R . . 
C3 C 0.7253(5) 0.5003(3) 0.0647(3) 0.0745(19) Uani 1 1 d . . . 
H3A H 0.7292 0.5241 0.0264 0.089 Uiso 1 1 calc R . . 
C4 C 0.7866(5) 0.4453(3) 0.0777(3) 0.0671(17) Uani 1 1 d . . . 
H4A H 0.8319 0.4320 0.0488 0.081 Uiso 1 1 calc R . . 
C5 C 0.7775(4) 0.4119(2) 0.1348(2) 0.0484(13) Uani 1 1 d . . . 
C6 C 0.8341(4) 0.3520(2) 0.1513(3) 0.0489(13) Uani 1 1 d . . . 
H6A H 0.8743 0.3325 0.1223 0.059 Uiso 1 1 calc R . . 
C7 C 0.9616(4) 0.2592(2) 0.2375(2) 0.0505(13) Uani 1 1 d . . . 
H7A H 1.0071 0.2917 0.2287 0.061 Uiso 1 1 calc R . . 
C8 C 0.9967(4) 0.1971(2) 0.2652(3) 0.0503(13) Uani 1 1 d . . . 
C9 C 1.0987(4) 0.1818(3) 0.2780(3) 0.0672(17) Uani 1 1 d . . . 
H9A H 1.1483 0.2106 0.2670 0.081 Uiso 1 1 calc R . . 
C10 C 1.1258(5) 0.1237(3) 0.3071(3) 0.079(2) Uani 1 1 d . . . 
H10A H 1.1944 0.1121 0.3154 0.095 Uiso 1 1 calc R . . 
C11 C 1.0526(5) 0.0830(3) 0.3240(3) 0.079(2) Uani 1 1 d . . . 
H11A H 1.0703 0.0440 0.3454 0.095 Uiso 1 1 calc R . . 
C12 C 0.9501(5) 0.1006(3) 0.3088(3) 0.0675(17) Uani 1 1 d . . . 
H12A H 0.8997 0.0717 0.3185 0.081 Uiso 1 1 calc R . . 
C13 C 0.8362(5) 0.4965(3) 0.3107(3) 0.0650(16) Uani 1 1 d . . . 
H13A H 0.8042 0.5159 0.2725 0.078 Uiso 1 1 calc R . . 
C14 C 0.8992(6) 0.5343(3) 0.3547(3) 0.087(2) Uani 1 1 d . . . 
H14A H 0.9089 0.5782 0.3464 0.104 Uiso 1 1 calc R . . 
C15 C 0.9465(7) 0.5058(4) 0.4101(4) 0.117(3) Uani 1 1 d . . . 
H15A H 0.9904 0.5296 0.4401 0.141 Uiso 1 1 calc R . . 
C16 C 0.9288(7) 0.4425(3) 0.4209(4) 0.118(3) Uani 1 1 d . . . 
H16A H 0.9597 0.4225 0.4590 0.142 Uiso 1 1 calc R . . 
C17 C 0.8650(5) 0.4076(3) 0.3758(3) 0.0696(17) Uani 1 1 d . . . 
C18 C 0.8428(5) 0.3380(3) 0.3832(3) 0.0681(17) Uani 1 1 d . . . 
H18A H 0.8766 0.3134 0.4173 0.082 Uiso 1 1 calc R . . 
C19 C 0.7154(4) 0.2191(3) 0.3844(3) 0.0599(15) Uani 1 1 d . . . 
H19A H 0.7019 0.2410 0.4223 0.072 Uiso 1 1 calc R . . 
C20 C 0.6864(4) 0.1509(3) 0.3730(3) 0.0568(15) Uani 1 1 d . . . 
C21 C 0.6423(5) 0.1138(3) 0.4177(3) 0.0743(18) Uani 1 1 d . . . 
H21A H 0.6306 0.1315 0.4581 0.089 Uiso 1 1 calc R . . 
C22 C 0.6160(4) 0.0516(3) 0.4029(3) 0.0745(19) Uani 1 1 d . . . 
H22A H 0.5860 0.0260 0.4329 0.089 Uiso 1 1 calc R . . 
C23 C 0.6344(4) 0.0266(3) 0.3427(3) 0.0745(19) Uani 1 1 d . . . 
H23A H 0.6176 -0.0162 0.3316 0.089 Uiso 1 1 calc R . . 
C24 C 0.6778(4) 0.0661(3) 0.2995(3) 0.0608(15) Uani 1 1 d . . . 
H24A H 0.6895 0.0490 0.2589 0.073 Uiso 1 1 calc R . . 
C25 C 0.5740(5) 0.4597(3) 0.3304(3) 0.0754(18) Uani 1 1 d . . . 
H25A H 0.6300 0.4861 0.3437 0.091 Uiso 1 1 calc R . . 
C26 C 0.4804(5) 0.4772(3) 0.3480(4) 0.091(2) Uani 1 1 d . . . 
H26A H 0.4738 0.5144 0.3730 0.110 Uiso 1 1 calc R . . 
C27 C 0.3973(5) 0.4394(4) 0.3283(4) 0.099(2) Uani 1 1 d . . . 
H27A H 0.3336 0.4502 0.3404 0.119 Uiso 1 1 calc R . . 
C28 C 0.4085(5) 0.3846(3) 0.2901(4) 0.081(2) Uani 1 1 d . . . 
H28A H 0.3525 0.3589 0.2751 0.097 Uiso 1 1 calc R . . 
C29 C 0.5042(4) 0.3695(3) 0.2753(3) 0.0591(15) Uani 1 1 d . . . 
C30 C 0.5262(4) 0.3094(2) 0.2410(3) 0.0552(14) Uani 1 1 d . . . 
H30A H 0.4754 0.2791 0.2280 0.066 Uiso 1 1 calc R . . 
C31 C 0.6174(4) 0.2227(2) 0.1492(3) 0.0553(15) Uani 1 1 d . . . 
H31A H 0.5663 0.2449 0.1228 0.066 Uiso 1 1 calc R . . 
C32 C 0.6642(4) 0.1641(2) 0.1259(3) 0.0511(13) Uani 1 1 d . . . 
C33 C 0.6287(5) 0.1364(3) 0.0663(3) 0.0707(18) Uani 1 1 d . . . 
H33A H 0.5739 0.1543 0.0393 0.085 Uiso 1 1 calc R . . 
C34 C 0.6768(5) 0.0820(3) 0.0481(3) 0.082(2) Uani 1 1 d . . . 
H34A H 0.6546 0.0615 0.0084 0.099 Uiso 1 1 calc R . . 
C35 C 0.7573(5) 0.0577(3) 0.0885(3) 0.0740(18) Uani 1 1 d . . . 
H35A H 0.7903 0.0203 0.0765 0.089 Uiso 1 1 calc R . . 
C36 C 0.7896(4) 0.0883(3) 0.1467(3) 0.0621(16) Uani 1 1 d . . . 
H36A H 0.8457 0.0717 0.1734 0.075 Uiso 1 1 calc R . . 
B2 B 0.6065(4) 0.6467(2) 0.2613(3) 0.100(3) Uani 1 1 d DU . . 
F21' F 0.6662(8) 0.6969(4) 0.2834(6) 0.123(6) Uani 0.288(6) 1 d PDU A 1 
F22' F 0.5622(9) 0.6216(6) 0.3119(5) 0.148(5) Uani 0.288(6) 1 d PDU A 1 
F23' F 0.6593(9) 0.6021(5) 0.2341(6) 0.143(5) Uani 0.288(6) 1 d PDU A 1 
F24' F 0.5298(8) 0.6703(6) 0.2172(6) 0.127(5) Uani 0.288(6) 1 d PDU A 1 
F21 F 0.6530(5) 0.7050(3) 0.2577(4) 0.118(3) Uani 0.712(6) 1 d PDU A 2 
F22 F 0.6783(5) 0.6008(3) 0.2808(4) 0.121(2) Uani 0.712(6) 1 d PDU A 2 
F23 F 0.5364(5) 0.6495(4) 0.3029(4) 0.160(3) Uani 0.712(6) 1 d PDU A 2 
F24 F 0.5650(7) 0.6311(4) 0.2000(4) 0.177(4) Uani 0.712(6) 1 d PDU A 2 
B1 B 0.5338(4) 0.6370(2) -0.0633(3) 0.102(3) Uani 1 1 d DU . . 
F11 F 0.5457(4) 0.6147(2) -0.1236(2) 0.147(2) Uani 1 1 d DU B . 
F12 F 0.4300(4) 0.6490(3) -0.0634(3) 0.115(2) Uani 0.795(5) 1 d PDU B 1 
F13 F 0.5745(4) 0.6985(2) -0.0622(3) 0.131(2) Uani 0.795(5) 1 d PDU B 1 
F14 F 0.5670(6) 0.5985(3) -0.0152(3) 0.168(3) Uani 0.795(5) 1 d PDU B 1 
F12' F 0.4910(10) 0.5866(5) -0.0313(5) 0.129(6) Uani 0.205(5) 1 d PDU B 2 
F13' F 0.6301(7) 0.6449(7) -0.0294(6) 0.146(6) Uani 0.205(5) 1 d PDU B 2 
F14' F 0.4802(11) 0.6897(5) -0.0603(6) 0.138(6) Uani 0.205(5) 1 d PDU B 2 
B4 B 0.9594(5) 0.2901(3) 0.5587(3) 0.119(3) Uani 1 1 d DU . . 
F41 F 0.8612(4) 0.2744(3) 0.5474(3) 0.190(3) Uani 1 1 d DU C . 
F42 F 1.0062(8) 0.2361(4) 0.5841(5) 0.144(4) Uani 0.537(6) 1 d PDU C 1 
F43 F 1.0088(7) 0.3166(5) 0.5137(4) 0.140(4) Uani 0.537(6) 1 d PDU C 1 
F44 F 0.9705(8) 0.3303(5) 0.6126(4) 0.164(4) Uani 0.537(6) 1 d PDU C 1 
F42' F 1.0075(9) 0.2654(6) 0.6115(4) 0.146(4) Uani 0.463(6) 1 d PDU C 2 
F43' F 0.9591(10) 0.3534(3) 0.5530(6) 0.150(4) Uani 0.463(6) 1 d PDU C 2 
F44' F 1.0000(9) 0.2660(6) 0.5054(4) 0.154(4) Uani 0.463(6) 1 d PDU C 2 
B3 B 0.8880(5) -0.0880(3) 0.2293(3) 0.211(4) Uani 1 1 d DU . . 
F31 F 0.8449(5) -0.1473(3) 0.2357(5) 0.180(3) Uani 0.746(6) 1 d PDU D 1 
F32 F 0.8322(5) -0.0403(3) 0.2577(5) 0.184(4) Uani 0.746(6) 1 d PDU D 1 
F33 F 0.9851(5) -0.0855(4) 0.2589(5) 0.221(4) Uani 0.746(6) 1 d PDU D 1 
F34 F 0.8804(8) -0.0709(5) 0.1640(4) 0.258(4) Uani 0.746(6) 1 d PDU D 1 
F31' F 0.8116(9) -0.1325(7) 0.2309(12) 0.192(7) Uani 0.254(6) 1 d PDU D 2 
F32' F 0.9567(12) -0.1167(9) 0.1915(9) 0.235(7) Uani 0.254(6) 1 d PDU D 2 
F33' F 0.9390(15) -0.0818(11) 0.2920(6) 0.242(8) Uani 0.254(6) 1 d PDU D 2 
F34' F 0.8587(16) -0.0301(6) 0.2031(11) 0.227(7) Uani 0.254(6) 1 d PDU D 2 
N14 N 0.5175(7) 0.2920(4) 0.4217(4) 0.140(3) Uani 1 1 d . . . 
C39 C 0.4403(9) 0.2691(6) 0.4129(5) 0.134(4) Uani 1 1 d . . . 
C40 C 0.3432(9) 0.2436(6) 0.4008(5) 0.171(5) Uani 1 1 d . . . 
H40A H 0.3399 0.2144 0.3639 0.257 Uiso 1 1 calc R . . 
H40B H 0.2950 0.2782 0.3910 0.257 Uiso 1 1 calc R . . 
H40C H 0.3272 0.2205 0.4391 0.257 Uiso 1 1 calc R . . 
N13 N 0.3271(14) 0.4365(6) 0.5324(6) 0.163(6) Uani 0.586(6) 1 d PU E 1 
C37 C 0.3032(14) 0.3906(7) 0.5423(6) 0.113(4) Uani 0.586(6) 1 d PU E 1 
C38 C 0.2629(11) 0.3297(6) 0.5618(6) 0.105(4) Uani 0.586(6) 1 d PU E 1 
H38A H 0.2050 0.3178 0.5310 0.158 Uiso 0.586(6) 1 calc PR E 1 
H38B H 0.2422 0.3338 0.6051 0.158 Uiso 0.586(6) 1 calc PR E 1 
H38C H 0.3146 0.2968 0.5622 0.158 Uiso 0.586(6) 1 calc PR E 1 
C37' C 0.129(2) 0.109(2) 0.5594(18) 0.261(12) Uani 0.414(6) 1 d PU E 2 
C38' C 0.170(2) 0.120(2) 0.6024(15) 0.252(12) Uani 0.414(6) 1 d PU E 2 
H38D H 0.1503 0.0915 0.6362 0.378 Uiso 0.414(6) 1 calc PR E 2 
H38E H 0.1562 0.1641 0.6135 0.378 Uiso 0.414(6) 1 calc PR E 2 
H38F H 0.2411 0.1146 0.5988 0.378 Uiso 0.414(6) 1 calc PR E 2 
N13' N 0.1081(13) 0.0190(16) 0.5687(9) 0.203(13) Uani 0.414(6) 1 d P E 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 0.0456(4) 0.0351(3) 0.0519(4) 0.0034(3) 0.0041(3) 0.0035(3) 
Ni2 0.0435(4) 0.0344(3) 0.0512(4) 0.0063(3) 0.0047(3) 0.0035(3) 
N1 0.047(2) 0.034(2) 0.056(3) 0.0066(19) -0.006(2) 0.0009(19) 
N2 0.041(2) 0.035(2) 0.050(2) 0.0031(18) 0.0012(18) -0.0013(18) 
N3 0.040(2) 0.031(2) 0.051(2) 0.0010(17) 0.0050(18) 0.0019(18) 
N4 0.047(2) 0.040(2) 0.059(3) 0.008(2) 0.002(2) 0.010(2) 
N5 0.061(3) 0.037(2) 0.054(3) -0.0025(19) 0.005(2) -0.001(2) 
N6 0.062(3) 0.042(2) 0.048(2) 0.000(2) 0.004(2) 0.005(2) 
N7 0.056(3) 0.039(2) 0.052(2) 0.0071(19) 0.007(2) 0.0076(19) 
N8 0.046(2) 0.045(3) 0.063(3) 0.013(2) 0.008(2) 0.001(2) 
N9 0.054(3) 0.040(2) 0.074(3) 0.002(2) 0.018(2) 0.008(2) 
N10 0.042(2) 0.034(2) 0.060(3) 0.0077(19) 0.0021(19) 0.0046(18) 
N11 0.041(2) 0.031(2) 0.060(3) 0.0036(19) 0.0022(19) 0.0004(18) 
N12 0.055(3) 0.038(2) 0.055(3) 0.0014(19) 0.010(2) -0.004(2) 
C2 0.071(4) 0.044(3) 0.074(4) 0.014(3) -0.012(3) -0.002(3) 
C3 0.089(4) 0.059(4) 0.069(4) 0.026(3) -0.015(4) -0.012(3) 
C4 0.085(4) 0.058(4) 0.057(3) 0.014(3) 0.003(3) -0.005(3) 
C5 0.055(3) 0.044(3) 0.044(3) 0.003(2) -0.004(2) -0.007(2) 
C6 0.056(3) 0.039(3) 0.052(3) 0.001(2) 0.010(2) -0.001(2) 
C7 0.051(3) 0.040(3) 0.061(3) 0.002(2) 0.007(3) -0.005(2) 
C8 0.047(3) 0.045(3) 0.057(3) -0.006(2) -0.001(2) 0.005(3) 
C9 0.043(3) 0.060(4) 0.097(5) 0.001(3) 0.000(3) 0.006(3) 
C10 0.052(3) 0.075(5) 0.107(5) 0.004(4) 0.000(3) 0.020(3) 
C11 0.071(4) 0.063(4) 0.101(5) 0.011(4) -0.004(4) 0.030(3) 
C12 0.068(4) 0.050(3) 0.083(4) 0.011(3) 0.004(3) 0.010(3) 
C13 0.076(4) 0.052(4) 0.064(4) -0.007(3) 0.000(3) -0.002(3) 
C14 0.120(6) 0.050(4) 0.087(5) -0.014(3) -0.003(4) -0.012(4) 
C15 0.169(8) 0.082(5) 0.087(5) -0.008(4) -0.041(5) -0.039(5) 
C16 0.195(8) 0.061(5) 0.081(5) -0.003(4) -0.055(5) -0.016(5) 
C17 0.099(5) 0.048(3) 0.057(4) -0.006(3) -0.010(3) -0.002(3) 
C18 0.105(5) 0.050(3) 0.046(3) 0.001(3) -0.006(3) 0.013(3) 
C19 0.068(4) 0.057(4) 0.056(3) 0.006(3) 0.009(3) 0.012(3) 
C20 0.055(3) 0.055(3) 0.061(3) 0.017(3) 0.011(3) 0.005(3) 
C21 0.072(4) 0.084(5) 0.069(4) 0.030(3) 0.019(3) -0.003(3) 
C22 0.067(4) 0.063(4) 0.094(5) 0.036(3) 0.016(3) -0.007(3) 
C23 0.064(4) 0.060(4) 0.099(5) 0.029(4) 0.007(4) -0.008(3) 
C24 0.065(3) 0.039(3) 0.080(4) 0.014(3) 0.015(3) -0.001(3) 
C25 0.078(4) 0.054(4) 0.097(5) -0.006(3) 0.021(4) 0.013(3) 
C26 0.093(5) 0.065(4) 0.123(6) -0.011(4) 0.041(4) 0.019(4) 
C27 0.073(4) 0.086(5) 0.147(7) 0.008(5) 0.043(5) 0.029(4) 
C28 0.057(4) 0.058(4) 0.132(6) 0.002(4) 0.025(4) 0.012(3) 
C29 0.048(3) 0.052(3) 0.079(4) 0.012(3) 0.015(3) 0.009(3) 
C30 0.045(3) 0.040(3) 0.080(4) 0.007(3) 0.005(3) 0.001(2) 
C31 0.054(3) 0.046(3) 0.062(4) 0.012(3) -0.008(3) -0.002(3) 
C32 0.055(3) 0.040(3) 0.057(3) 0.003(2) 0.002(3) -0.005(3) 
C33 0.078(4) 0.069(4) 0.063(4) -0.008(3) -0.002(3) -0.004(3) 
C34 0.104(5) 0.073(4) 0.069(4) -0.024(3) 0.010(4) -0.019(4) 
C35 0.092(5) 0.052(4) 0.082(4) -0.019(3) 0.028(4) -0.008(3) 
C36 0.067(4) 0.043(3) 0.078(4) -0.001(3) 0.019(3) -0.001(3) 
B2 0.102(5) 0.077(5) 0.119(6) -0.009(5) 0.004(5) 0.018(5) 
F21' 0.142(11) 0.090(9) 0.121(11) 0.004(8) -0.047(9) -0.010(9) 
F22' 0.135(10) 0.142(10) 0.173(10) 0.048(9) 0.043(9) 0.053(9) 
F23' 0.150(10) 0.117(9) 0.165(11) -0.053(9) 0.021(9) 0.037(9) 
F24' 0.110(9) 0.103(9) 0.160(10) -0.016(9) -0.012(8) 0.025(8) 
F21 0.117(5) 0.082(4) 0.150(6) 0.003(4) -0.010(4) 0.006(4) 
F22 0.113(4) 0.101(4) 0.151(6) -0.007(4) 0.022(4) 0.052(4) 
F23 0.132(5) 0.155(6) 0.207(7) 0.027(5) 0.078(5) 0.081(5) 
F24 0.186(7) 0.154(7) 0.177(7) -0.024(6) -0.038(6) -0.011(6) 
B1 0.117(6) 0.093(5) 0.096(5) 0.016(5) 0.006(5) 0.025(5) 
F11 0.197(5) 0.154(4) 0.091(3) -0.010(3) 0.022(3) 0.068(4) 
F12 0.113(4) 0.107(4) 0.129(4) 0.028(3) 0.030(3) 0.001(3) 
F13 0.128(5) 0.081(4) 0.171(5) 0.015(4) -0.039(4) -0.018(3) 
F14 0.215(7) 0.171(5) 0.110(4) 0.076(4) -0.008(4) 0.084(5) 
F12' 0.135(11) 0.131(11) 0.123(10) 0.041(10) 0.016(10) 0.021(10) 
F13' 0.149(11) 0.146(11) 0.137(11) 0.029(10) -0.009(10) 0.003(11) 
F14' 0.137(11) 0.111(11) 0.168(11) 0.008(11) 0.023(11) 0.019(11) 
B4 0.141(6) 0.122(6) 0.099(5) 0.022(5) 0.041(5) 0.023(6) 
F41 0.133(4) 0.228(7) 0.207(6) 0.004(5) 0.009(4) -0.012(5) 
F42 0.174(8) 0.115(7) 0.150(8) 0.052(6) 0.044(7) 0.050(6) 
F43 0.161(7) 0.151(8) 0.111(6) 0.071(6) 0.030(5) 0.007(7) 
F44 0.201(8) 0.148(8) 0.145(8) -0.005(7) 0.026(7) -0.002(7) 
F42' 0.196(9) 0.167(9) 0.077(6) 0.058(7) 0.023(6) 0.041(8) 
F43' 0.208(9) 0.083(6) 0.164(9) 0.030(6) 0.042(8) 0.003(7) 
F44' 0.195(9) 0.147(9) 0.120(7) 0.005(7) 0.024(7) 0.075(8) 
B3 0.119(6) 0.148(6) 0.368(8) 0.118(7) 0.041(7) 0.071(6) 
F31 0.084(4) 0.096(4) 0.364(9) 0.087(6) 0.044(5) 0.047(4) 
F32 0.117(5) 0.114(5) 0.319(10) 0.026(6) 0.017(6) 0.045(4) 
F33 0.073(4) 0.148(6) 0.448(11) 0.102(7) 0.059(6) 0.029(4) 
F34 0.230(8) 0.214(8) 0.351(10) 0.121(8) 0.116(8) 0.114(7) 
F31' 0.086(11) 0.116(11) 0.377(14) 0.109(12) 0.039(12) 0.062(10) 
F32' 0.144(11) 0.198(12) 0.370(13) 0.135(11) 0.068(12) 0.071(10) 
F33' 0.128(13) 0.161(13) 0.439(16) 0.095(14) 0.041(14) 0.038(13) 
F34' 0.173(11) 0.151(11) 0.360(14) 0.100(12) 0.049(12) 0.065(11) 
N14 0.148(7) 0.166(8) 0.101(6) -0.003(5) -0.007(5) 0.023(6) 
C39 0.136(9) 0.175(11) 0.086(6) -0.005(6) -0.010(7) 0.016(8) 
C40 0.140(9) 0.243(13) 0.129(9) 0.005(9) 0.007(7) -0.044(10) 
N13 0.284(15) 0.094(9) 0.106(9) 0.041(7) -0.004(9) -0.035(10) 
C37 0.199(12) 0.072(8) 0.065(7) 0.007(7) 0.003(8) 0.013(9) 
C38 0.141(11) 0.098(9) 0.073(7) -0.026(7) -0.004(7) 0.024(8) 
C37' 0.156(17) 0.45(3) 0.19(2) 0.06(2) 0.064(16) 0.200(18) 
C38' 0.148(17) 0.45(3) 0.17(2) 0.10(2) 0.048(16) 0.207(18) 
N13' 0.080(11) 0.44(4) 0.092(12) 0.108(18) 0.035(9) 0.053(18) 

_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 N5 2.072(4) . ? 
Ni1 N2 2.078(4) . ? 
Ni1 N9 2.078(4) . ? 
Ni1 N10 2.078(4) . ? 
Ni1 N6 2.083(4) . ? 
Ni1 N1 2.093(4) . ? 
Ni2 N3 2.077(4) . ? 
Ni2 N11 2.079(4) . ? 
Ni2 N7 2.089(4) . ? 
Ni2 N4 2.089(4) . ? 
Ni2 N8 2.090(4) . ? 
Ni2 N12 2.097(4) . ? 
N1 C5 1.323(6) . ? 
N1 C1 1.326(6) . ? 
N2 C6 1.267(6) . ? 
N2 N3 1.404(5) . ? 
N3 C7 1.263(6) . ? 
N4 C12 1.326(7) . ? 
N4 C8 1.349(6) . ? 
N5 C13 1.321(6) . ? 
N5 C17 1.330(7) . ? 
N6 C18 1.242(7) . ? 
N6 N7 1.394(5) . ? 
N7 C19 1.279(7) . ? 
N8 C24 1.317(6) . ? 
N8 C20 1.366(7) . ? 
N9 C25 1.331(7) . ? 
N9 C29 1.367(7) . ? 
N10 C30 1.251(6) . ? 
N10 N11 1.392(5) . ? 
N11 C31 1.265(6) . ? 
N12 C36 1.326(6) . ? 
N12 C32 1.340(6) . ? 
C1 C2 1.372(7) . ? 
C2 C3 1.328(9) . ? 
C3 C4 1.397(8) . ? 
C4 C5 1.370(7) . ? 
C5 C6 1.459(7) . ? 
C7 C8 1.451(7) . ? 
C8 C9 1.374(7) . ? 
C9 C10 1.364(8) . ? 
C10 C11 1.353(9) . ? 
C11 C12 1.397(8) . ? 
C13 C14 1.387(8) . ? 
C14 C15 1.358(9) . ? 
C15 C16 1.345(10) . ? 
C16 C17 1.374(8) . ? 
C17 C18 1.471(8) . ? 
C19 C20 1.465(8) . ? 
C20 C21 1.371(8) . ? 
C21 C22 1.351(8) . ? 
C22 C23 1.380(9) . ? 
C23 C24 1.373(8) . ? 
C25 C26 1.372(9) . ? 
C26 C27 1.365(10) . ? 
C27 C28 1.389(9) . ? 
C28 C29 1.367(8) . ? 
C29 C30 1.467(7) . ? 
C31 C32 1.458(7) . ? 
C32 C33 1.375(7) . ? 
C33 C34 1.360(9) . ? 
C34 C35 1.358(9) . ? 
C35 C36 1.367(8) . ? 
B2 F23' 1.313(8) . ? 
B2 F23 1.330(6) . ? 
B2 F24 1.343(6) . ? 
B2 F21' 1.343(8) . ? 
B2 F22' 1.349(8) . ? 
B2 F21 1.353(6) . ? 
B2 F24' 1.359(7) . ? 
B2 F22 1.362(6) . ? 
B1 F14 1.296(6) . ? 
B1 F14' 1.301(8) . ? 
B1 F11 1.340(6) . ? 
B1 F13 1.373(6) . ? 
B1 F13' 1.380(8) . ? 
B1 F12' 1.381(8) . ? 
B1 F12 1.390(6) . ? 
B4 F42' 1.287(7) . ? 
B4 F43 1.308(7) . ? 
B4 F43' 1.308(7) . ? 
B4 F41 1.326(6) . ? 
B4 F42 1.343(7) . ? 
B4 F44' 1.361(7) . ? 
B4 F44 1.371(7) . ? 
B3 F34' 1.343(9) . ? 
B3 F33 1.349(7) . ? 
B3 F31 1.359(7) . ? 
B3 F31' 1.364(9) . ? 
B3 F34 1.370(7) . ? 
B3 F33' 1.378(9) . ? 
B3 F32' 1.389(9) . ? 
B3 F32 1.394(7) . ? 
N14 C39 1.117(13) . ? 
C39 C40 1.376(14) . ? 
N13 C37 1.024(16) . ? 
C37 C38 1.436(19) . ? 
C37' C38' 1.00(5) . ? 
C37' N13' 1.88(6) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N5 Ni1 N2 100.08(16) . . ? 
N5 Ni1 N9 95.84(17) . . ? 
N2 Ni1 N9 163.35(16) . . ? 
N5 Ni1 N10 163.65(16) . . ? 
N2 Ni1 N10 88.31(15) . . ? 
N9 Ni1 N10 77.50(17) . . ? 
N5 Ni1 N6 77.00(16) . . ? 
N2 Ni1 N6 88.34(16) . . ? 
N9 Ni1 N6 100.02(17) . . ? 
N10 Ni1 N6 89.34(16) . . ? 
N5 Ni1 N1 95.82(16) . . ? 
N2 Ni1 N1 76.60(15) . . ? 
N9 Ni1 N1 97.06(16) . . ? 
N10 Ni1 N1 99.79(15) . . ? 
N6 Ni1 N1 162.04(17) . . ? 
N3 Ni2 N11 87.78(14) . . ? 
N3 Ni2 N7 87.51(15) . . ? 
N11 Ni2 N7 89.11(16) . . ? 
N3 Ni2 N4 77.00(15) . . ? 
N11 Ni2 N4 162.47(16) . . ? 
N7 Ni2 N4 98.72(16) . . ? 
N3 Ni2 N8 162.23(16) . . ? 
N11 Ni2 N8 101.54(15) . . ? 
N7 Ni2 N8 77.66(17) . . ? 
N4 Ni2 N8 95.46(16) . . ? 
N3 Ni2 N12 100.74(15) . . ? 
N11 Ni2 N12 77.21(16) . . ? 
N7 Ni2 N12 163.62(16) . . ? 
N4 Ni2 N12 96.92(16) . . ? 
N8 Ni2 N12 96.09(16) . . ? 
C5 N1 C1 117.9(4) . . ? 
C5 N1 Ni1 114.5(3) . . ? 
C1 N1 Ni1 127.5(4) . . ? 
C6 N2 N3 120.9(4) . . ? 
C6 N2 Ni1 117.1(3) . . ? 
N3 N2 Ni1 120.6(3) . . ? 
C7 N3 N2 120.3(4) . . ? 
C7 N3 Ni2 117.0(3) . . ? 
N2 N3 Ni2 121.3(3) . . ? 
C12 N4 C8 117.8(4) . . ? 
C12 N4 Ni2 128.1(4) . . ? 
C8 N4 Ni2 114.0(3) . . ? 
C13 N5 C17 117.5(5) . . ? 
C13 N5 Ni1 127.5(4) . . ? 
C17 N5 Ni1 114.9(3) . . ? 
C18 N6 N7 120.7(4) . . ? 
C18 N6 Ni1 116.5(4) . . ? 
N7 N6 Ni1 120.9(3) . . ? 
C19 N7 N6 120.5(4) . . ? 
C19 N7 Ni2 116.5(4) . . ? 
N6 N7 Ni2 121.5(3) . . ? 
C24 N8 C20 117.6(5) . . ? 
C24 N8 Ni2 128.3(4) . . ? 
C20 N8 Ni2 114.0(3) . . ? 
C25 N9 C29 117.3(5) . . ? 
C25 N9 Ni1 129.0(4) . . ? 
C29 N9 Ni1 113.7(3) . . ? 
C30 N10 N11 121.5(4) . . ? 
C30 N10 Ni1 117.2(4) . . ? 
N11 N10 Ni1 120.5(3) . . ? 
C31 N11 N10 120.6(4) . . ? 
C31 N11 Ni2 116.4(3) . . ? 
N10 N11 Ni2 121.6(3) . . ? 
C36 N12 C32 117.3(5) . . ? 
C36 N12 Ni2 128.7(4) . . ? 
C32 N12 Ni2 114.0(3) . . ? 
N1 C1 C2 123.4(5) . . ? 
C3 C2 C1 118.3(6) . . ? 
C2 C3 C4 120.3(6) . . ? 
C5 C4 C3 117.5(6) . . ? 
N1 C5 C4 122.7(5) . . ? 
N1 C5 C6 115.5(4) . . ? 
C4 C5 C6 121.8(5) . . ? 
N2 C6 C5 115.8(5) . . ? 
N3 C7 C8 116.6(5) . . ? 
N4 C8 C9 122.5(5) . . ? 
N4 C8 C7 115.1(4) . . ? 
C9 C8 C7 122.3(5) . . ? 
C10 C9 C8 118.9(6) . . ? 
C11 C10 C9 119.7(6) . . ? 
C10 C11 C12 118.9(6) . . ? 
N4 C12 C11 122.1(6) . . ? 
N5 C13 C14 123.0(6) . . ? 
C15 C14 C13 118.4(6) . . ? 
C16 C15 C14 118.9(7) . . ? 
C15 C16 C17 120.1(7) . . ? 
N5 C17 C16 122.0(6) . . ? 
N5 C17 C18 114.4(5) . . ? 
C16 C17 C18 123.6(6) . . ? 
N6 C18 C17 116.8(5) . . ? 
N7 C19 C20 116.7(5) . . ? 
N8 C20 C21 121.8(5) . . ? 
N8 C20 C19 114.9(5) . . ? 
C21 C20 C19 123.3(6) . . ? 
C22 C21 C20 119.7(6) . . ? 
C21 C22 C23 119.0(6) . . ? 
C24 C23 C22 118.9(6) . . ? 
N8 C24 C23 123.1(6) . . ? 
N9 C25 C26 123.0(6) . . ? 
C27 C26 C25 119.2(7) . . ? 
C26 C27 C28 119.5(6) . . ? 
C29 C28 C27 118.1(6) . . ? 
C28 C29 N9 122.9(5) . . ? 
C28 C29 C30 122.5(5) . . ? 
N9 C29 C30 114.5(5) . . ? 
N10 C30 C29 116.7(5) . . ? 
N11 C31 C32 117.0(5) . . ? 
N12 C32 C33 123.6(5) . . ? 
N12 C32 C31 115.1(5) . . ? 
C33 C32 C31 121.3(5) . . ? 
C34 C33 C32 117.6(6) . . ? 
C35 C34 C33 119.6(6) . . ? 
C34 C35 C36 119.8(6) . . ? 
N12 C36 C35 122.2(6) . . ? 
F23' B2 F23 138.1(7) . . ? 
F23' B2 F24 67.5(6) . . ? 
F23 B2 F24 111.7(6) . . ? 
F23' B2 F21' 111.1(6) . . ? 
F23 B2 F21' 100.1(7) . . ? 
F24 B2 F21' 130.8(7) . . ? 
F23' B2 F22' 110.9(6) . . ? 
F23 B2 F22' 29.4(6) . . ? 
F24 B2 F22' 117.2(8) . . ? 
F21' B2 F22' 109.0(6) . . ? 
F23' B2 F21 109.3(7) . . ? 
F23 B2 F21 110.5(6) . . ? 
F24 B2 F21 107.4(6) . . ? 
F21' B2 F21 23.8(6) . . ? 
F22' B2 F21 128.3(8) . . ? 
F23' B2 F24' 111.1(6) . . ? 
F23 B2 F24' 83.7(7) . . ? 
F24 B2 F24' 44.1(6) . . ? 
F21' B2 F24' 107.8(6) . . ? 
F22' B2 F24' 106.8(6) . . ? 
F21 B2 F24' 87.3(7) . . ? 
F23' B2 F22 41.8(6) . . ? 
F23 B2 F22 110.7(6) . . ? 
F24 B2 F22 107.3(6) . . ? 
F21' B2 F22 94.4(6) . . ? 
F22' B2 F22 81.9(6) . . ? 
F21 B2 F22 109.1(5) . . ? 
F24' B2 F22 151.2(7) . . ? 
F14 B1 F14' 127.6(8) . . ? 
F14 B1 F11 114.9(5) . . ? 
F14' B1 F11 116.9(6) . . ? 
F14 B1 F13 117.1(6) . . ? 
F14' B1 F13 56.2(7) . . ? 
F11 B1 F13 104.0(5) . . ? 
F14 B1 F13' 59.1(6) . . ? 
F14' B1 F13' 110.4(6) . . ? 
F11 B1 F13' 107.5(6) . . ? 
F13 B1 F13' 63.2(7) . . ? 
F14 B1 F12' 45.8(6) . . ? 
F14' B1 F12' 110.4(6) . . ? 
F11 B1 F12' 106.1(6) . . ? 
F13 B1 F12' 149.8(7) . . ? 
F13' B1 F12' 104.7(6) . . ? 
F14 B1 F12 110.6(6) . . ? 
F14' B1 F12 46.5(7) . . ? 
F11 B1 F12 106.4(5) . . ? 
F13 B1 F12 102.6(5) . . ? 
F13' B1 F12 145.5(7) . . ? 
F12' B1 F12 71.1(6) . . ? 
F42' B4 F43 121.0(8) . . ? 
F42' B4 F43' 117.5(8) . . ? 
F43 B4 F43' 61.2(7) . . ? 
F42' B4 F41 115.0(7) . . ? 
F43 B4 F41 122.5(6) . . ? 
F43' B4 F41 103.5(7) . . ? 
F42' B4 F42 36.3(6) . . ? 
F43 B4 F42 111.8(7) . . ? 
F43' B4 F42 148.6(8) . . ? 
F41 B4 F42 105.1(6) . . ? 
F42' B4 F44' 108.9(7) . . ? 
F43 B4 F44' 46.7(6) . . ? 
F43' B4 F44' 106.8(8) . . ? 
F41 B4 F44' 104.0(7) . . ? 
F42 B4 F44' 78.5(7) . . ? 
F42' B4 F44 64.6(7) . . ? 
F43 B4 F44 107.3(7) . . ? 
F43' B4 F44 57.8(6) . . ? 
F41 B4 F44 107.1(7) . . ? 
F42 B4 F44 101.0(7) . . ? 
F44' B4 F44 147.8(8) . . ? 
F34' B3 F33 110.9(11) . . ? 
F34' B3 F31 136.9(10) . . ? 
F33 B3 F31 112.1(6) . . ? 
F34' B3 F31' 115.2(10) . . ? 
F33 B3 F31' 132.8(9) . . ? 
F31 B3 F31' 22.6(7) . . ? 
F34' B3 F34 53.2(10) . . ? 
F33 B3 F34 112.4(7) . . ? 
F31 B3 F34 110.0(7) . . ? 
F31' B3 F34 103.1(11) . . ? 
F34' B3 F33' 111.8(10) . . ? 
F33 B3 F33' 41.4(9) . . ? 
F31 B3 F33' 99.1(11) . . ? 
F31' B3 F33' 108.7(10) . . ? 
F34 B3 F33' 148.2(11) . . ? 
F34' B3 F32' 109.3(10) . . ? 
F33 B3 F32' 67.6(9) . . ? 
F31 B3 F32' 88.9(9) . . ? 
F31' B3 F32' 105.1(9) . . ? 
F34 B3 F32' 63.0(9) . . ? 
F33' B3 F32' 106.1(9) . . ? 
F34' B3 F32 53.2(10) . . ? 
F33 B3 F32 107.8(6) . . ? 
F31 B3 F32 110.1(6) . . ? 
F31' B3 F32 92.0(9) . . ? 
F34 B3 F32 104.1(6) . . ? 
F33' B3 F32 76.7(10) . . ? 
F32' B3 F32 160.3(9) . . ? 
N14 C39 C40 177.2(14) . . ? 
N13 C37 C38 173(2) . . ? 
C38' C37' N13' 102(4) . . ? 

_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.060 
_refine_diff_density_min   -0.473 
_refine_diff_density_rms    0.099 


####################################
#######       END OF cif     #######
####################################