Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001

data_global 

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Chen, Chien-Hong'
'Lee, Chien-Ming'
'Lee, Gene-Hsiung'
'Liaw, Wen-Feng'
'Peng, Shie-ming'

_publ_contact_author_name     	'Dr Wen-Feng Liaw'  
_publ_contact_author_address 
;
Dr Wen-Feng Liaw
Department of Chemistry
National Changhua University of Education
Changhua 50058
TAIWAN
;

_publ_contact_author_email       '?'

data_ic4755 

_database_code_CSD	152485


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C55 H45 N Ni O P2 S2 Se' 
_chemical_formula_weight          999.65 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   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' 
'P'  'P'   0.1023   0.0942 
'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' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Se'  'Se'  -0.0929   2.2259 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    10.133(4) 
_cell_length_b                    15.499(3) 
_cell_length_c                    16.426(5) 
_cell_angle_alpha                 73.39(2) 
_cell_angle_beta                  87.07(3) 
_cell_angle_gamma                 87.51(3) 
_cell_volume                      2467.7(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       7.32 
_cell_measurement_theta_max       12.41 

_exptl_crystal_description        block 
_exptl_crystal_colour             'light brown' 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.50 
_exptl_crystal_size_min           0.50 
_exptl_crystal_density_meas       not_measured 
_exptl_crystal_density_diffrn     1.345 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1028 
_exptl_absorpt_coefficient_mu     1.319 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.765 
_exptl_absorpt_correction_T_max   0.892 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       295(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        'NONIUS CAD4' 
_diffrn_measurement_method        '\w--2\q scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             8672 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0611 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.60 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              8672 
_reflns_number_observed           4717 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'NONIUS CAD4' 
_computing_cell_refinement        'NONIUS CAD4' 
_computing_data_reduction         'NRCSDP DATRD2' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8672 
_refine_ls_number_parameters      574 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0995 
_refine_ls_R_factor_obs           0.0390 
_refine_ls_wR_factor_all          0.1038 
_refine_ls_wR_factor_obs          0.0895 
_refine_ls_goodness_of_fit_all    1.007 
_refine_ls_goodness_of_fit_obs    1.212 
_refine_ls_restrained_S_all       1.013 
_refine_ls_restrained_S_obs       1.221 
_refine_ls_shift/esd_max          0.013 
_refine_ls_shift/esd_mean         0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ni Ni 0.56800(4) 0.82138(3) 0.18520(3) 0.0544(2) Uani 1 d . . 
X1 Se 0.43804(6) 0.72106(4) 0.15361(4) 0.0579(2) Uani 0.464(12) d P 1 
X2 S 0.68184(6) 0.92851(5) 0.22263(5) 0.0651(3) Uani 0.60(3) d P 1 
X3 S 0.52240(8) 0.76784(6) 0.32429(5) 0.0586(4) Uani 0.86(3) d P 1 
X1' S 0.43804(6) 0.72106(4) 0.15361(4) 0.0579(2) Uani 0.54(2) d P 2 
X2' Se 0.68184(6) 0.92851(5) 0.22263(5) 0.0651(3) Uani 0.396(10) d P 2 
X3' Se 0.52240(8) 0.76784(6) 0.32429(5) 0.0586(4) Uani 0.145(12) d P 2 
C1 C 0.6262(4) 0.8707(3) 0.0817(3) 0.0746(13) Uani 1 d . . 
C2 C 0.4436(3) 0.7309(3) 0.0380(3) 0.0554(10) Uani 1 d . . 
C3 C 0.4662(4) 0.6535(3) 0.0125(3) 0.0655(11) Uani 1 d . . 
H3A H 0.4878(4) 0.5997(3) 0.0528(3) 0.079 Uiso 1 calc R . 
C4 C 0.4575(4) 0.6545(3) -0.0713(3) 0.0807(14) Uani 1 d . . 
H4A H 0.4732(4) 0.6016(3) -0.0867(3) 0.097 Uiso 1 calc R . 
C5 C 0.4260(4) 0.7325(4) -0.1317(3) 0.0792(13) Uani 1 d . . 
H5A H 0.4190(4) 0.7330(4) -0.1880(3) 0.095 Uiso 1 calc R . 
C6 C 0.4048(4) 0.8101(4) -0.1083(3) 0.0773(13) Uani 1 d . . 
H6A H 0.3859(4) 0.8638(4) -0.1495(3) 0.093 Uiso 1 calc R . 
C7 C 0.4110(4) 0.8098(3) -0.0245(3) 0.0673(11) Uani 1 d . . 
H7A H 0.3932(4) 0.8628(3) -0.0096(3) 0.081 Uiso 1 calc R . 
C8 C 0.8489(4) 0.9298(3) 0.1754(3) 0.0697(12) Uani 1 d . . 
C9 C 0.9270(5) 0.8533(3) 0.1860(3) 0.0858(14) Uani 1 d . . 
H9A H 0.8922(5) 0.7976(3) 0.2141(3) 0.103 Uiso 1 calc R . 
C10 C 1.0563(5) 0.8577(4) 0.1555(4) 0.097(2) Uani 1 d . . 
H10A H 1.1079(5) 0.8050(4) 0.1641(4) 0.116 Uiso 1 calc R . 
C11 C 1.1094(5) 0.9370(5) 0.1133(5) 0.127(2) Uani 1 d . . 
H11A H 1.1968(5) 0.9392(5) 0.0927(5) 0.152 Uiso 1 calc R . 
C12 C 1.0328(6) 1.0145(4) 0.1012(5) 0.151(3) Uani 1 d . . 
H12A H 1.0677(6) 1.0697(4) 0.0716(5) 0.181 Uiso 1 calc R . 
C13 C 0.9038(5) 1.0103(3) 0.1329(4) 0.110(2) Uani 1 d . . 
H13A H 0.8530(5) 1.0633(3) 0.1253(4) 0.132 Uiso 1 calc R . 
C14 C 0.3893(4) 0.6912(3) 0.3513(2) 0.0607(10) Uani 1 d . . 
C15 C 0.4150(5) 0.6032(3) 0.3962(3) 0.0848(14) Uani 1 d . . 
H15A H 0.5016(5) 0.5832(3) 0.4085(3) 0.102 Uiso 1 calc R . 
C16 C 0.3117(7) 0.5436(4) 0.4235(4) 0.112(2) Uani 1 d . . 
H16A H 0.3300(7) 0.4845(4) 0.4549(4) 0.134 Uiso 1 calc R . 
C17 C 0.1851(7) 0.5707(5) 0.4048(4) 0.107(2) Uani 1 d . . 
H17A H 0.1169(7) 0.5304(5) 0.4217(4) 0.129 Uiso 1 calc R . 
C18 C 0.1598(5) 0.6579(4) 0.3607(3) 0.097(2) Uani 1 d . . 
H18A H 0.0731(5) 0.6775(4) 0.3485(3) 0.117 Uiso 1 calc R . 
C19 C 0.2597(4) 0.7175(3) 0.3340(3) 0.0822(14) Uani 1 d . . 
H19A H 0.2397(4) 0.7768(3) 0.3037(3) 0.099 Uiso 1 calc R . 
O1 O 0.6657(4) 0.9047(3) 0.0146(2) 0.1214(15) Uani 1 d . . 
P1 P 0.89592(9) 0.27709(7) 0.34862(6) 0.0469(2) Uani 1 d . . 
P2 P 1.10170(8) 0.24734(6) 0.22313(6) 0.0470(2) Uani 1 d . . 
N1 N 0.9627(3) 0.2478(2) 0.2720(2) 0.0525(8) Uani 1 d . . 
C20 C 0.7493(3) 0.2124(3) 0.3814(2) 0.0484(9) Uani 1 d . . 
C21 C 0.7250(4) 0.1426(3) 0.3483(3) 0.0624(11) Uani 1 d . . 
H21A H 0.7848(4) 0.1280(3) 0.3091(3) 0.075 Uiso 1 calc R . 
C22 C 0.6123(4) 0.0948(3) 0.3736(3) 0.0801(14) Uani 1 d . . 
H22A H 0.5958(4) 0.0478(3) 0.3511(3) 0.096 Uiso 1 calc R . 
C23 C 0.5235(4) 0.1152(4) 0.4315(3) 0.086(2) Uani 1 d . . 
H23A H 0.4471(4) 0.0825(4) 0.4480(3) 0.103 Uiso 1 calc R . 
C24 C 0.5476(4) 0.1840(4) 0.4651(3) 0.0804(14) Uani 1 d . . 
H24A H 0.4875(4) 0.1976(4) 0.5047(3) 0.096 Uiso 1 calc R . 
C25 C 0.6601(3) 0.2333(3) 0.4406(2) 0.0631(11) Uani 1 d . . 
H25A H 0.6762(3) 0.2800(3) 0.4634(2) 0.076 Uiso 1 calc R . 
C26 C 0.8415(3) 0.3931(3) 0.3179(2) 0.0522(9) Uani 1 d . . 
C27 C 0.7874(4) 0.4263(3) 0.2392(3) 0.0730(12) Uani 1 d . . 
H27A H 0.7865(4) 0.3901(3) 0.2027(3) 0.088 Uiso 1 calc R . 
C28 C 0.7348(5) 0.5129(3) 0.2144(4) 0.094(2) Uani 1 d . . 
H28A H 0.6962(5) 0.5342(3) 0.1620(4) 0.113 Uiso 1 calc R . 
C29 C 0.7388(5) 0.5671(3) 0.2657(4) 0.094(2) Uani 1 d . . 
H29A H 0.7055(5) 0.6260(3) 0.2478(4) 0.113 Uiso 1 calc R . 
C30 C 0.7914(5) 0.5353(3) 0.3430(4) 0.101(2) Uani 1 d . . 
H30A H 0.7935(5) 0.5722(3) 0.3786(4) 0.121 Uiso 1 calc R . 
C31 C 0.8420(4) 0.4481(3) 0.3692(3) 0.0811(14) Uani 1 d . . 
H31A H 0.8770(4) 0.4266(3) 0.4227(3) 0.097 Uiso 1 calc R . 
C32 C 0.9948(3) 0.2573(3) 0.4406(2) 0.0499(9) Uani 1 d . . 
C33 C 1.1034(4) 0.3097(3) 0.4394(3) 0.0590(10) Uani 1 d . . 
H33A H 1.1192(4) 0.3601(3) 0.3936(3) 0.071 Uiso 1 calc R . 
C34 C 1.1875(4) 0.2872(3) 0.5062(3) 0.0733(13) Uani 1 d . . 
H34A H 1.2599(4) 0.3225(3) 0.5051(3) 0.088 Uiso 1 calc R . 
C35 C 1.1651(4) 0.2136(4) 0.5740(3) 0.0861(15) Uani 1 d . . 
H35A H 1.2223(4) 0.1986(4) 0.6187(3) 0.103 Uiso 1 calc R . 
C36 C 1.0588(5) 0.1620(4) 0.5758(3) 0.094(2) Uani 1 d . . 
H36A H 1.0436(5) 0.1120(4) 0.6221(3) 0.113 Uiso 1 calc R . 
C37 C 0.9739(4) 0.1835(3) 0.5097(3) 0.0771(13) Uani 1 d . . 
H37A H 0.9016(4) 0.1478(3) 0.5117(3) 0.093 Uiso 1 calc R . 
C38 C 1.2117(3) 0.3325(2) 0.2315(2) 0.0491(9) Uani 1 d . . 
C39 C 1.3266(3) 0.3123(3) 0.2755(2) 0.0571(10) Uani 1 d . . 
H39A H 1.3522(3) 0.2526(3) 0.3005(2) 0.069 Uiso 1 calc R . 
C40 C 1.4040(4) 0.3814(3) 0.2825(3) 0.0709(12) Uani 1 d . . 
H40A H 1.4811(4) 0.3678(3) 0.3126(3) 0.085 Uiso 1 calc R . 
C41 C 1.3680(5) 0.4686(3) 0.2459(3) 0.0769(13) Uani 1 d . . 
H41A H 1.4211(5) 0.5143(3) 0.2503(3) 0.092 Uiso 1 calc R . 
C42 C 1.2539(5) 0.4895(3) 0.2024(3) 0.0811(14) Uani 1 d . . 
H42A H 1.2292(5) 0.5495(3) 0.1780(3) 0.097 Uiso 1 calc R . 
C43 C 1.1755(4) 0.4220(3) 0.1947(3) 0.0673(12) Uani 1 d . . 
H43A H 1.0984(4) 0.4365(3) 0.1647(3) 0.081 Uiso 1 calc R . 
C44 C 1.1859(3) 0.1398(2) 0.2611(3) 0.0532(10) Uani 1 d . . 
C45 C 1.2678(4) 0.1033(3) 0.2105(3) 0.0868(15) Uani 1 d . . 
H45A H 1.2812(4) 0.1345(3) 0.1534(3) 0.104 Uiso 1 calc R . 
C46 C 1.3320(5) 0.0200(4) 0.2431(4) 0.107(2) Uani 1 d . . 
H46A H 1.3865(5) -0.0046(4) 0.2076(4) 0.128 Uiso 1 calc R . 
C47 C 1.3150(5) -0.0245(4) 0.3255(5) 0.100(2) Uani 1 d . . 
H47A H 1.3572(5) -0.0804(4) 0.3465(5) 0.120 Uiso 1 calc R . 
C48 C 1.2368(5) 0.0104(3) 0.3796(4) 0.103(2) Uani 1 d . . 
H48A H 1.2281(5) -0.0203(3) 0.4371(4) 0.124 Uiso 1 calc R . 
C49 C 1.1696(4) 0.0937(3) 0.3464(3) 0.088(2) Uani 1 d . . 
H49A H 1.1143(4) 0.1177(3) 0.3819(3) 0.105 Uiso 1 calc R . 
C50 C 1.0750(3) 0.2701(2) 0.1125(2) 0.0498(9) Uani 1 d . . 
C51 C 1.1802(4) 0.2896(3) 0.0538(3) 0.0707(12) Uani 1 d . . 
H51A H 1.2652(4) 0.2904(3) 0.0724(3) 0.085 Uiso 1 calc R . 
C52 C 1.1606(5) 0.3078(3) -0.0311(3) 0.0859(14) Uani 1 d . . 
H52A H 1.2323(5) 0.3195(3) -0.0699(3) 0.103 Uiso 1 calc R . 
C53 C 1.0352(5) 0.3087(4) -0.0592(3) 0.093(2) Uani 1 d . . 
H53A H 1.0217(5) 0.3228(4) -0.1172(3) 0.112 Uiso 1 calc R . 
C54 C 0.9297(5) 0.2888(3) -0.0019(3) 0.089(2) Uani 1 d . . 
H54A H 0.8448(5) 0.2889(3) -0.0209(3) 0.107 Uiso 1 calc R . 
C55 C 0.9498(4) 0.2688(3) 0.0836(3) 0.0657(11) Uani 1 d . . 
H55A H 0.8784(4) 0.2543(3) 0.1224(3) 0.079 Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Ni 0.0493(3) 0.0511(3) 0.0637(3) -0.0178(3) -0.0044(2) 0.0017(2) 
X1 0.0674(4) 0.0576(4) 0.0500(4) -0.0151(3) -0.0013(3) -0.0170(3) 
X2 0.0603(5) 0.0552(5) 0.0859(6) -0.0299(4) 0.0002(4) -0.0065(3) 
X3 0.0591(6) 0.0633(6) 0.0577(6) -0.0238(4) -0.0061(4) -0.0014(4) 
X1' 0.0674(4) 0.0576(4) 0.0500(4) -0.0151(3) -0.0013(3) -0.0170(3) 
X2' 0.0603(5) 0.0552(5) 0.0859(6) -0.0299(4) 0.0002(4) -0.0065(3) 
X3' 0.0591(6) 0.0633(6) 0.0577(6) -0.0238(4) -0.0061(4) -0.0014(4) 
C1 0.065(3) 0.088(3) 0.073(3) -0.024(3) 0.002(2) -0.026(2) 
C2 0.039(2) 0.061(3) 0.066(3) -0.018(2) -0.004(2) -0.002(2) 
C3 0.066(3) 0.064(3) 0.064(3) -0.014(2) -0.007(2) 0.001(2) 
C4 0.073(3) 0.087(4) 0.092(4) -0.043(3) -0.001(3) 0.006(3) 
C5 0.059(3) 0.106(4) 0.071(3) -0.023(3) -0.003(2) 0.000(3) 
C6 0.062(3) 0.087(4) 0.068(3) 0.001(3) -0.010(2) 0.003(2) 
C7 0.055(2) 0.066(3) 0.078(3) -0.015(3) -0.008(2) 0.004(2) 
C8 0.057(2) 0.063(3) 0.095(3) -0.030(3) -0.020(2) 0.001(2) 
C9 0.084(3) 0.080(4) 0.096(4) -0.030(3) -0.009(3) 0.010(3) 
C10 0.071(3) 0.109(5) 0.125(5) -0.057(4) -0.023(3) 0.019(3) 
C11 0.056(3) 0.139(6) 0.210(8) -0.088(6) 0.002(4) -0.016(4) 
C12 0.070(4) 0.105(5) 0.279(10) -0.059(6) 0.030(5) -0.038(4) 
C13 0.071(3) 0.070(3) 0.188(6) -0.035(4) 0.006(4) -0.013(3) 
C14 0.076(3) 0.059(3) 0.049(2) -0.020(2) 0.001(2) 0.005(2) 
C15 0.094(4) 0.077(4) 0.073(3) -0.010(3) 0.010(3) 0.013(3) 
C16 0.145(6) 0.078(4) 0.102(5) -0.011(3) 0.031(4) -0.014(4) 
C17 0.122(5) 0.112(5) 0.092(4) -0.037(4) 0.040(4) -0.045(4) 
C18 0.077(3) 0.121(5) 0.095(4) -0.035(4) 0.008(3) -0.012(3) 
C19 0.069(3) 0.082(3) 0.093(4) -0.022(3) -0.002(3) -0.002(3) 
O1 0.114(3) 0.165(4) 0.082(3) -0.023(3) 0.012(2) -0.070(3) 
P1 0.0373(5) 0.0540(6) 0.0459(6) -0.0095(5) -0.0003(4) 0.0027(4) 
P2 0.0369(5) 0.0504(6) 0.0526(6) -0.0140(5) 0.0033(4) -0.0005(4) 
N1 0.040(2) 0.063(2) 0.052(2) -0.014(2) 0.0044(14) 0.0007(14) 
C20 0.037(2) 0.063(3) 0.039(2) -0.006(2) -0.002(2) 0.002(2) 
C21 0.056(2) 0.072(3) 0.058(3) -0.018(2) -0.001(2) -0.007(2) 
C22 0.078(3) 0.084(3) 0.077(3) -0.017(3) -0.001(3) -0.028(3) 
C23 0.055(3) 0.105(4) 0.081(4) 0.003(3) -0.003(3) -0.023(3) 
C24 0.049(3) 0.111(4) 0.068(3) -0.007(3) 0.015(2) -0.001(3) 
C25 0.048(2) 0.082(3) 0.056(3) -0.016(2) 0.004(2) 0.000(2) 
C26 0.042(2) 0.057(2) 0.052(2) -0.008(2) 0.002(2) 0.007(2) 
C27 0.073(3) 0.063(3) 0.077(3) -0.008(2) -0.018(2) -0.003(2) 
C28 0.091(4) 0.061(3) 0.113(5) 0.006(3) -0.028(3) 0.009(3) 
C29 0.085(4) 0.055(3) 0.125(5) -0.002(3) 0.008(3) 0.020(3) 
C30 0.115(4) 0.075(4) 0.115(5) -0.038(3) 0.001(4) 0.037(3) 
C31 0.093(3) 0.079(3) 0.072(3) -0.025(3) -0.004(3) 0.031(3) 
C32 0.041(2) 0.060(2) 0.048(2) -0.014(2) -0.003(2) 0.002(2) 
C33 0.056(2) 0.069(3) 0.056(3) -0.023(2) 0.000(2) -0.004(2) 
C34 0.052(2) 0.102(4) 0.071(3) -0.032(3) -0.009(2) -0.005(2) 
C35 0.065(3) 0.118(4) 0.068(3) -0.012(3) -0.027(2) 0.005(3) 
C36 0.080(3) 0.111(4) 0.074(3) 0.009(3) -0.026(3) -0.012(3) 
C37 0.062(3) 0.083(3) 0.070(3) 0.008(3) -0.014(2) -0.015(2) 
C38 0.043(2) 0.049(2) 0.053(2) -0.012(2) 0.009(2) -0.004(2) 
C39 0.049(2) 0.061(3) 0.060(3) -0.013(2) -0.005(2) -0.001(2) 
C40 0.058(3) 0.083(3) 0.072(3) -0.019(3) -0.010(2) -0.016(2) 
C41 0.082(3) 0.069(3) 0.083(3) -0.024(3) 0.004(3) -0.025(3) 
C42 0.094(4) 0.051(3) 0.091(4) -0.008(3) -0.005(3) -0.008(2) 
C43 0.062(3) 0.056(3) 0.080(3) -0.012(2) -0.009(2) 0.000(2) 
C44 0.038(2) 0.050(2) 0.073(3) -0.020(2) 0.000(2) 0.003(2) 
C45 0.080(3) 0.096(4) 0.085(4) -0.033(3) -0.005(3) 0.032(3) 
C46 0.094(4) 0.115(5) 0.127(5) -0.065(4) -0.031(4) 0.057(4) 
C47 0.085(4) 0.059(3) 0.170(6) -0.049(4) -0.036(4) 0.016(3) 
C48 0.099(4) 0.054(3) 0.131(5) 0.012(3) -0.007(4) 0.000(3) 
C49 0.084(3) 0.063(3) 0.097(4) 0.001(3) 0.022(3) 0.009(2) 
C50 0.043(2) 0.052(2) 0.054(2) -0.015(2) 0.006(2) -0.005(2) 
C51 0.057(2) 0.096(4) 0.059(3) -0.021(3) 0.006(2) -0.018(2) 
C52 0.082(3) 0.115(4) 0.059(3) -0.024(3) 0.015(3) -0.019(3) 
C53 0.108(4) 0.123(5) 0.049(3) -0.020(3) -0.004(3) -0.025(3) 
C54 0.073(3) 0.127(5) 0.072(3) -0.032(3) -0.013(3) -0.019(3) 
C55 0.050(2) 0.089(3) 0.061(3) -0.025(2) 0.005(2) -0.010(2) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Ni C1 1.737(5) . ? 
Ni X3' 2.2279(12) . ? 
Ni X3 2.2279(12) . ? 
Ni X1 2.2648(10) . ? 
Ni X1' 2.2648(10) . ? 
Ni X2' 2.2997(10) . ? 
Ni X2 2.2997(10) . ? 
X1 C2 1.860(4) . ? 
X2 C8 1.824(4) . ? 
X3 C14 1.790(4) . ? 
X1' C2 1.860(4) . ? 
X2' C8 1.824(4) . ? 
X3' C14 1.790(4) . ? 
C1 O1 1.137(5) . ? 
C2 C3 1.385(5) . ? 
C2 C7 1.393(5) . ? 
C3 C4 1.379(6) . ? 
C4 C5 1.364(6) . ? 
C5 C6 1.369(6) . ? 
C6 C7 1.380(6) . ? 
C8 C9 1.370(6) . ? 
C8 C13 1.370(6) . ? 
C9 C10 1.376(6) . ? 
C10 C11 1.345(7) . ? 
C11 C12 1.373(8) . ? 
C12 C13 1.379(7) . ? 
C14 C15 1.374(6) . ? 
C14 C19 1.377(6) . ? 
C15 C16 1.396(7) . ? 
C16 C17 1.354(8) . ? 
C17 C18 1.359(7) . ? 
C18 C19 1.369(6) . ? 
P1 N1 1.569(3) . ? 
P1 C26 1.792(4) . ? 
P1 C20 1.801(4) . ? 
P1 C32 1.801(4) . ? 
P2 N1 1.586(3) . ? 
P2 C50 1.783(4) . ? 
P2 C44 1.798(4) . ? 
P2 C38 1.802(4) . ? 
C20 C21 1.378(5) . ? 
C20 C25 1.390(5) . ? 
C21 C22 1.369(5) . ? 
C22 C23 1.369(6) . ? 
C23 C24 1.368(6) . ? 
C24 C25 1.378(5) . ? 
C26 C31 1.360(5) . ? 
C26 C27 1.380(5) . ? 
C27 C28 1.378(6) . ? 
C28 C29 1.352(7) . ? 
C29 C30 1.353(7) . ? 
C30 C31 1.380(6) . ? 
C32 C37 1.376(5) . ? 
C32 C33 1.392(5) . ? 
C33 C34 1.379(5) . ? 
C34 C35 1.365(6) . ? 
C35 C36 1.363(6) . ? 
C36 C37 1.376(6) . ? 
C38 C39 1.379(5) . ? 
C38 C43 1.388(5) . ? 
C39 C40 1.388(5) . ? 
C40 C41 1.354(6) . ? 
C41 C42 1.368(6) . ? 
C42 C43 1.378(5) . ? 
C44 C45 1.362(5) . ? 
C44 C49 1.384(6) . ? 
C45 C46 1.394(6) . ? 
C46 C47 1.338(7) . ? 
C47 C48 1.370(7) . ? 
C48 C49 1.410(6) . ? 
C50 C55 1.380(5) . ? 
C50 C51 1.383(5) . ? 
C51 C52 1.366(6) . ? 
C52 C53 1.371(6) . ? 
C53 C54 1.373(6) . ? 
C54 C55 1.373(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 
C1 Ni X3' 170.51(14) . . ? 
C1 Ni X3 170.51(14) . . ? 
C1 Ni X1 96.20(14) . . ? 
X3 Ni X1 92.75(4) . . ? 
C1 Ni X1' 96.20(14) . . ? 
X3' Ni X1' 92.75(4) . . ? 
C1 Ni X2' 86.69(15) . . ? 
X3' Ni X2' 84.65(4) . . ? 
X1' Ni X2' 174.47(3) . . ? 
C1 Ni X2 86.69(15) . . ? 
X3 Ni X2 84.65(4) . . ? 
X1 Ni X2 174.47(3) . . ? 
C2 X1 Ni 112.48(12) . . ? 
C8 X2 Ni 107.69(14) . . ? 
C14 X3 Ni 114.35(13) . . ? 
C2 X1' Ni 112.48(12) . . ? 
C8 X2' Ni 107.69(14) . . ? 
C14 X3' Ni 114.35(13) . . ? 
O1 C1 Ni 178.2(4) . . ? 
C3 C2 C7 117.2(4) . . ? 
C3 C2 X1' 118.6(3) . . ? 
C7 C2 X1' 123.8(3) . . ? 
C3 C2 X1 118.6(3) . . ? 
C7 C2 X1 123.8(3) . . ? 
C4 C3 C2 121.5(4) . . ? 
C5 C4 C3 120.4(5) . . ? 
C4 C5 C6 119.2(5) . . ? 
C5 C6 C7 120.9(4) . . ? 
C6 C7 C2 120.7(4) . . ? 
C9 C8 C13 117.7(4) . . ? 
C9 C8 X2' 122.5(4) . . ? 
C13 C8 X2' 119.6(4) . . ? 
C9 C8 X2 122.5(4) . . ? 
C13 C8 X2 119.6(4) . . ? 
C8 C9 C10 120.9(5) . . ? 
C11 C10 C9 121.1(5) . . ? 
C10 C11 C12 119.1(5) . . ? 
C11 C12 C13 119.8(6) . . ? 
C8 C13 C12 121.4(5) . . ? 
C15 C14 C19 117.8(4) . . ? 
C15 C14 X3' 119.1(4) . . ? 
C19 C14 X3' 123.0(3) . . ? 
C15 C14 X3 119.1(4) . . ? 
C19 C14 X3 123.0(3) . . ? 
C14 C15 C16 120.3(5) . . ? 
C17 C16 C15 120.9(6) . . ? 
C16 C17 C18 118.7(6) . . ? 
C17 C18 C19 121.2(5) . . ? 
C18 C19 C14 121.1(5) . . ? 
N1 P1 C26 112.0(2) . . ? 
N1 P1 C20 106.9(2) . . ? 
C26 P1 C20 106.2(2) . . ? 
N1 P1 C32 115.4(2) . . ? 
C26 P1 C32 108.6(2) . . ? 
C20 P1 C32 107.2(2) . . ? 
N1 P2 C50 108.6(2) . . ? 
N1 P2 C44 110.6(2) . . ? 
C50 P2 C44 109.7(2) . . ? 
N1 P2 C38 114.6(2) . . ? 
C50 P2 C38 105.6(2) . . ? 
C44 P2 C38 107.7(2) . . ? 
P1 N1 P2 140.8(2) . . ? 
C21 C20 C25 119.9(3) . . ? 
C21 C20 P1 120.6(3) . . ? 
C25 C20 P1 119.5(3) . . ? 
C22 C21 C20 119.6(4) . . ? 
C21 C22 C23 120.9(5) . . ? 
C24 C23 C22 119.8(4) . . ? 
C23 C24 C25 120.5(4) . . ? 
C24 C25 C20 119.3(4) . . ? 
C31 C26 C27 118.3(4) . . ? 
C31 C26 P1 124.2(3) . . ? 
C27 C26 P1 117.4(3) . . ? 
C28 C27 C26 120.2(5) . . ? 
C29 C28 C27 120.6(5) . . ? 
C28 C29 C30 119.7(5) . . ? 
C29 C30 C31 120.1(5) . . ? 
C26 C31 C30 121.1(5) . . ? 
C37 C32 C33 118.5(4) . . ? 
C37 C32 P1 120.4(3) . . ? 
C33 C32 P1 120.7(3) . . ? 
C34 C33 C32 120.1(4) . . ? 
C35 C34 C33 120.5(4) . . ? 
C36 C35 C34 119.8(4) . . ? 
C35 C36 C37 120.5(4) . . ? 
C32 C37 C36 120.6(4) . . ? 
C39 C38 C43 119.1(4) . . ? 
C39 C38 P2 122.8(3) . . ? 
C43 C38 P2 118.0(3) . . ? 
C38 C39 C40 119.8(4) . . ? 
C41 C40 C39 120.5(4) . . ? 
C40 C41 C42 120.3(4) . . ? 
C41 C42 C43 120.2(4) . . ? 
C42 C43 C38 120.1(4) . . ? 
C45 C44 C49 118.8(4) . . ? 
C45 C44 P2 123.1(3) . . ? 
C49 C44 P2 118.0(3) . . ? 
C44 C45 C46 121.0(5) . . ? 
C47 C46 C45 119.8(5) . . ? 
C46 C47 C48 121.6(5) . . ? 
C47 C48 C49 118.7(5) . . ? 
C44 C49 C48 120.1(5) . . ? 
C55 C50 C51 118.8(4) . . ? 
C55 C50 P2 121.0(3) . . ? 
C51 C50 P2 120.3(3) . . ? 
C52 C51 C50 120.7(4) . . ? 
C51 C52 C53 120.0(4) . . ? 
C52 C53 C54 120.1(4) . . ? 
C55 C54 C53 119.8(4) . . ? 
C54 C55 C50 120.6(4) . . ? 

_refine_diff_density_max    0.389 
_refine_diff_density_min   -0.261 
_refine_diff_density_rms    0.054 

data_ic4687 

_database_code_CSD	152484


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C55 H45 N Ni O P2 S Se2' 
_chemical_formula_weight          1046.55 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   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' 
'P'  'P'   0.1023   0.0942 
'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' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Se'  'Se'  -0.0929   2.2259 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    10.114(3) 
_cell_length_b                    15.504(3) 
_cell_length_c                    16.402(3) 
_cell_angle_alpha                 73.35(2) 
_cell_angle_beta                  87.06(2) 
_cell_angle_gamma                 87.50(2) 
_cell_volume                      2459.8(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       6.43 
_cell_measurement_theta_max       12.30 

_exptl_crystal_description        block 
_exptl_crystal_colour             'light brown' 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.40 
_exptl_crystal_density_meas       not_measured 
_exptl_crystal_density_diffrn     1.413 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1064 
_exptl_absorpt_coefficient_mu     2.021 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.734 
_exptl_absorpt_correction_T_max   0.900 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       295(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        'NONIUS CAD4' 
_diffrn_measurement_method        '\w--2\q scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             6413 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.2254 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.60 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              6413 
_reflns_number_observed           2415 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'NONIUS CAD4' 
_computing_cell_refinement        'NONIUS CAD4' 
_computing_data_reduction         'NRCSDP DATRD2' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6413 
_refine_ls_number_parameters      569 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2318 
_refine_ls_R_factor_obs           0.0968 
_refine_ls_wR_factor_all          0.1923 
_refine_ls_wR_factor_obs          0.1619 
_refine_ls_goodness_of_fit_all    1.051 
_refine_ls_goodness_of_fit_obs    1.561 
_refine_ls_restrained_S_all       1.051 
_refine_ls_restrained_S_obs       1.561 
_refine_ls_shift/esd_max          0.006 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ni Ni 0.5672(2) 0.82161(13) 0.18551(12) 0.0435(6) Uani 1 d . . 
Se1 Se 0.4372(2) 0.72106(13) 0.15351(11) 0.0841(7) Uani 1 d . . 
X2 Se 0.6814(2) 0.9290(2) 0.22281(15) 0.0737(10) Uani 0.605(6) d P 1 
X3 S 0.5215(3) 0.7681(2) 0.3255(2) 0.0758(13) Uani 0.605(6) d P 1 
X2' S 0.6814(2) 0.9290(2) 0.22281(15) 0.0737(10) Uani 0.395(6) d P 2 
X3' Se 0.5215(3) 0.7681(2) 0.3255(2) 0.0758(13) Uani 0.395(6) d P 2 
C1 C 0.6254(14) 0.8711(10) 0.0773(10) 0.049(4) Uani 1 d . . 
C2 C 0.4420(14) 0.7331(11) 0.0345(8) 0.048(4) Uani 1 d . . 
C3 C 0.4623(12) 0.6535(9) 0.0103(10) 0.052(4) Uani 1 d . . 
H3A H 0.4790(12) 0.5994(9) 0.0516(10) 0.062 Uiso 1 calc R . 
C4 C 0.4576(15) 0.6546(12) -0.0739(10) 0.062(5) Uani 1 d . . 
H4A H 0.4733(15) 0.6018(12) -0.0895(10) 0.075 Uiso 1 calc R . 
C5 C 0.4308(15) 0.7308(16) -0.1320(12) 0.079(6) Uani 1 d . . 
H5A H 0.4293(15) 0.7318(16) -0.1889(12) 0.095 Uiso 1 calc R . 
C6 C 0.4057(13) 0.8073(12) -0.1102(10) 0.061(5) Uani 1 d . . 
H6A H 0.3843(13) 0.8599(12) -0.1522(10) 0.073 Uiso 1 calc R . 
C7 C 0.4108(12) 0.8099(10) -0.0275(10) 0.048(4) Uani 1 d . . 
H7A H 0.3931(12) 0.8636(10) -0.0139(10) 0.058 Uiso 1 calc R . 
C8 C 0.8512(14) 0.9335(13) 0.1734(10) 0.053(4) Uani 1 d . . 
C9 C 0.9218(20) 0.8531(13) 0.1864(10) 0.071(6) Uani 1 d . . 
H9A H 0.8848(20) 0.7982(13) 0.2149(10) 0.085 Uiso 1 calc R . 
C10 C 1.0473(27) 0.8590(14) 0.1552(13) 0.099(8) Uani 1 d . . 
H10A H 1.0969(27) 0.8056(14) 0.1626(13) 0.119 Uiso 1 calc R . 
C11 C 1.1064(18) 0.9347(21) 0.1148(16) 0.121(9) Uani 1 d . . 
H11A H 1.1941(18) 0.9338(21) 0.0951(16) 0.145 Uiso 1 calc R . 
C12 C 1.0356(22) 1.0147(14) 0.1024(14) 0.121(8) Uani 1 d . . 
H12A H 1.0735(22) 1.0696(14) 0.0750(14) 0.146 Uiso 1 calc R . 
C13 C 0.9053(18) 1.0098(12) 0.1327(12) 0.086(6) Uani 1 d . . 
H13A H 0.8541(18) 1.0628(12) 0.1238(12) 0.103 Uiso 1 calc R . 
C14 C 0.3884(17) 0.6926(10) 0.3519(8) 0.046(4) Uani 1 d . . 
C15 C 0.4125(17) 0.6021(12) 0.3960(9) 0.068(5) Uani 1 d . . 
H15A H 0.4985(17) 0.5805(12) 0.4088(9) 0.081 Uiso 1 calc R . 
C16 C 0.3043(27) 0.5437(13) 0.4211(11) 0.094(7) Uani 1 d . . 
H16A H 0.3205(27) 0.4832(13) 0.4492(11) 0.112 Uiso 1 calc R . 
C17 C 0.1833(23) 0.5727(19) 0.4057(14) 0.102(9) Uani 1 d . . 
H17A H 0.1141(23) 0.5340(19) 0.4275(14) 0.122 Uiso 1 calc R . 
C18 C 0.1566(19) 0.6556(16) 0.3600(12) 0.087(7) Uani 1 d . . 
H18A H 0.0702(19) 0.6728(16) 0.3443(12) 0.104 Uiso 1 calc R . 
C19 C 0.2537(20) 0.7162(12) 0.3354(10) 0.074(5) Uani 1 d . . 
H19A H 0.2309(20) 0.7755(12) 0.3067(10) 0.089 Uiso 1 calc R . 
O1 O 0.6656(12) 0.9063(9) 0.0138(7) 0.110(5) Uani 1 d . . 
P1 P -0.1056(3) 1.2774(2) 0.3489(2) 0.0356(10) Uani 1 d . . 
P2 P 0.1012(3) 1.2476(2) 0.2235(2) 0.0348(10) Uani 1 d . . 
N1 N -0.0358(9) 1.2490(6) 0.2721(5) 0.034(3) Uani 1 d . . 
C20 C -0.2500(13) 1.2126(9) 0.3814(8) 0.038(4) Uani 1 d . . 
C21 C -0.2752(13) 1.1453(10) 0.3482(8) 0.046(4) Uani 1 d . . 
H21A H -0.2157(13) 1.1335(10) 0.3074(8) 0.055 Uiso 1 calc R . 
C22 C -0.3885(17) 1.0917(11) 0.3730(9) 0.068(5) Uani 1 d . . 
H22A H -0.4028(17) 1.0445(11) 0.3504(9) 0.081 Uiso 1 calc R . 
C23 C -0.4754(16) 1.1126(13) 0.4311(11) 0.073(6) Uani 1 d . . 
H23A H -0.5511(16) 1.0792(13) 0.4491(11) 0.087 Uiso 1 calc R . 
C24 C -0.4523(15) 1.1811(13) 0.4626(9) 0.071(6) Uani 1 d . . 
H24A H -0.5130(15) 1.1936(13) 0.5025(9) 0.085 Uiso 1 calc R . 
C25 C -0.3418(15) 1.2344(10) 0.4383(8) 0.051(4) Uani 1 d . . 
H25A H -0.3301(15) 1.2829(10) 0.4596(8) 0.061 Uiso 1 calc R . 
C26 C -0.1569(12) 1.3913(9) 0.3168(9) 0.033(4) Uani 1 d . . 
C27 C -0.2128(14) 1.4280(10) 0.2400(10) 0.059(5) Uani 1 d . . 
H27A H -0.2164(14) 1.3930(10) 0.2027(10) 0.070 Uiso 1 calc R . 
C28 C -0.2628(16) 1.5126(12) 0.2164(10) 0.069(5) Uani 1 d . . 
H28A H -0.2985(16) 1.5345(12) 0.1629(10) 0.083 Uiso 1 calc R . 
C29 C -0.2630(16) 1.5657(12) 0.2664(14) 0.074(6) Uani 1 d . . 
H29A H -0.3005(16) 1.6236(12) 0.2490(14) 0.089 Uiso 1 calc R . 
C30 C -0.2095(18) 1.5361(15) 0.3412(13) 0.095(7) Uani 1 d . . 
H30A H -0.2053(18) 1.5729(15) 0.3768(13) 0.115 Uiso 1 calc R . 
C31 C -0.1577(14) 1.4448(11) 0.3661(10) 0.062(5) Uani 1 d . . 
H31A H -0.1229(14) 1.4225(11) 0.4197(10) 0.075 Uiso 1 calc R . 
C32 C -0.0059(13) 1.2584(9) 0.4397(8) 0.036(4) Uani 1 d . . 
C33 C 0.0993(14) 1.3115(10) 0.4382(8) 0.048(4) Uani 1 d . . 
H33A H 0.1130(14) 1.3625(10) 0.3926(8) 0.057 Uiso 1 calc R . 
C34 C 0.1860(13) 1.2893(12) 0.5053(10) 0.063(5) Uani 1 d . . 
H34A H 0.2579(13) 1.3249(12) 0.5048(10) 0.075 Uiso 1 calc R . 
C35 C 0.1633(16) 1.2144(13) 0.5716(10) 0.071(5) Uani 1 d . . 
H35A H 0.2222(16) 1.1985(13) 0.6156(10) 0.085 Uiso 1 calc R . 
C36 C 0.0591(18) 1.1629(10) 0.5754(10) 0.082(6) Uani 1 d . . 
H36A H 0.0434(18) 1.1138(10) 0.6226(10) 0.098 Uiso 1 calc R . 
C37 C -0.0252(13) 1.1838(11) 0.5080(10) 0.063(5) Uani 1 d . . 
H37A H -0.0957(13) 1.1469(11) 0.5091(10) 0.075 Uiso 1 calc R . 
C38 C 0.2127(14) 1.3322(10) 0.2322(8) 0.040(4) Uani 1 d . . 
C39 C 0.3280(14) 1.3123(10) 0.2761(8) 0.044(4) Uani 1 d . . 
H39A H 0.3532(14) 1.2525(10) 0.3014(8) 0.053 Uiso 1 calc R . 
C40 C 0.4030(15) 1.3775(12) 0.2825(9) 0.057(5) Uani 1 d . . 
H40A H 0.4822(15) 1.3624(12) 0.3103(9) 0.068 Uiso 1 calc R . 
C41 C 0.3693(18) 1.4630(15) 0.2508(11) 0.075(6) Uani 1 d . . 
H41A H 0.4216(18) 1.5069(15) 0.2601(11) 0.089 Uiso 1 calc R . 
C42 C 0.2599(21) 1.4881(10) 0.2051(10) 0.073(5) Uani 1 d . . 
H42A H 0.2399(21) 1.5486(10) 0.1794(10) 0.087 Uiso 1 calc R . 
C43 C 0.1765(16) 1.4207(13) 0.1968(9) 0.068(5) Uani 1 d . . 
H43A H 0.0983(16) 1.4362(13) 0.1678(9) 0.082 Uiso 1 calc R . 
C44 C 0.1829(12) 1.1414(9) 0.2602(9) 0.036(4) Uani 1 d . . 
C45 C 0.2642(16) 1.1034(12) 0.2124(10) 0.071(5) Uani 1 d . . 
H45A H 0.2796(16) 1.1342(12) 0.1553(10) 0.086 Uiso 1 calc R . 
C46 C 0.3251(18) 1.0215(13) 0.2439(14) 0.090(7) Uani 1 d . . 
H46A H 0.3778(18) 0.9967(13) 0.2077(14) 0.108 Uiso 1 calc R . 
C47 C 0.3105(19) 0.9767(13) 0.3252(15) 0.086(7) Uani 1 d . . 
H47A H 0.3509(19) 0.9201(13) 0.3463(15) 0.103 Uiso 1 calc R . 
C48 C 0.2370(20) 1.0139(12) 0.3764(12) 0.090(6) Uani 1 d . . 
H48A H 0.2298(20) 0.9840(12) 0.4343(12) 0.108 Uiso 1 calc R . 
C49 C 0.1712(15) 1.0955(11) 0.3459(11) 0.071(5) Uani 1 d . . 
H49A H 0.1190(15) 1.1197(11) 0.3827(11) 0.085 Uiso 1 calc R . 
C50 C 0.0752(14) 1.2697(8) 0.1125(8) 0.035(3) Uani 1 d . . 
C51 C 0.1792(14) 1.2906(10) 0.0540(9) 0.061(5) Uani 1 d . . 
H51A H 0.2641(14) 1.2930(10) 0.0724(9) 0.073 Uiso 1 calc R . 
C52 C 0.1593(17) 1.3081(10) -0.0308(10) 0.065(5) Uani 1 d . . 
H52A H 0.2310(17) 1.3199(10) -0.0698(10) 0.079 Uiso 1 calc R . 
C53 C 0.0352(20) 1.3083(12) -0.0584(10) 0.084(6) Uani 1 d . . 
H53A H 0.0226(20) 1.3223(12) -0.1166(10) 0.101 Uiso 1 calc R . 
C54 C -0.0705(16) 1.2886(11) -0.0035(11) 0.079(6) Uani 1 d . . 
H54A H -0.1551(16) 1.2883(11) -0.0232(11) 0.095 Uiso 1 calc R . 
C55 C -0.0501(13) 1.2686(10) 0.0839(9) 0.055(4) Uani 1 d . . 
H55A H -0.1217(13) 1.2546(10) 0.1227(9) 0.066 Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Ni 0.0402(12) 0.0413(13) 0.0500(13) -0.0149(10) -0.0040(10) 0.0043(10) 
Se1 0.086(2) 0.093(2) 0.0731(14) -0.0204(12) -0.0059(11) -0.0154(13) 
X2 0.064(2) 0.071(2) 0.091(2) -0.032(2) -0.0020(14) -0.0066(14) 
X3 0.068(2) 0.091(3) 0.074(2) -0.032(2) -0.009(2) 0.000(2) 
X2' 0.064(2) 0.071(2) 0.091(2) -0.032(2) -0.0020(14) -0.0066(14) 
X3' 0.068(2) 0.091(3) 0.074(2) -0.032(2) -0.009(2) 0.000(2) 
C1 0.049(11) 0.045(11) 0.065(12) -0.033(10) 0.011(9) -0.028(8) 
C2 0.055(11) 0.065(12) 0.023(9) -0.015(9) 0.003(8) 0.003(9) 
C3 0.033(9) 0.030(10) 0.079(13) 0.007(9) -0.009(8) 0.009(8) 
C4 0.073(13) 0.088(15) 0.032(11) -0.028(10) -0.013(9) 0.016(11) 
C5 0.042(11) 0.144(21) 0.069(15) -0.062(16) -0.014(10) 0.023(13) 
C6 0.037(10) 0.092(15) 0.041(12) 0.002(10) -0.012(8) -0.007(10) 
C7 0.020(8) 0.070(13) 0.050(11) -0.006(10) -0.014(8) -0.009(8) 
C8 0.045(11) 0.056(12) 0.074(12) -0.043(11) -0.016(9) 0.013(11) 
C9 0.065(13) 0.091(18) 0.063(12) -0.032(11) 0.029(11) -0.027(13) 
C10 0.153(26) 0.058(16) 0.101(18) -0.038(14) -0.057(17) 0.014(16) 
C11 0.031(12) 0.160(25) 0.221(28) -0.131(25) -0.027(15) 0.012(17) 
C12 0.061(16) 0.089(18) 0.223(26) -0.057(18) 0.000(16) -0.027(14) 
C13 0.055(14) 0.046(13) 0.153(19) -0.021(13) -0.011(12) -0.013(11) 
C14 0.087(14) 0.034(11) 0.020(8) -0.009(8) -0.009(8) -0.015(10) 
C15 0.093(14) 0.062(13) 0.049(11) -0.021(10) 0.019(10) -0.012(12) 
C16 0.161(23) 0.058(15) 0.051(13) 0.000(10) 0.032(16) -0.028(18) 
C17 0.083(18) 0.143(26) 0.087(18) -0.046(17) 0.047(16) -0.044(19) 
C18 0.065(14) 0.103(18) 0.079(15) -0.001(13) -0.006(12) -0.035(15) 
C19 0.079(14) 0.073(15) 0.063(12) -0.007(10) -0.011(11) 0.003(13) 
O1 0.109(11) 0.135(12) 0.068(9) 0.006(9) 0.017(8) -0.072(9) 
P1 0.029(2) 0.041(3) 0.033(2) -0.005(2) 0.002(2) 0.000(2) 
P2 0.026(2) 0.043(3) 0.033(2) -0.008(2) 0.004(2) -0.001(2) 
N1 0.035(7) 0.048(8) 0.019(6) -0.007(6) -0.009(5) 0.000(6) 
C20 0.040(10) 0.043(10) 0.031(9) -0.010(8) -0.012(8) 0.009(8) 
C21 0.027(9) 0.065(12) 0.037(10) -0.003(9) 0.004(7) 0.004(9) 
C22 0.076(14) 0.088(14) 0.042(10) -0.021(10) 0.005(10) -0.024(12) 
C23 0.034(11) 0.106(17) 0.078(15) -0.024(13) -0.005(10) -0.019(11) 
C24 0.025(11) 0.127(18) 0.029(10) 0.023(11) 0.012(8) 0.015(11) 
C25 0.052(11) 0.072(12) 0.030(9) -0.018(9) -0.007(8) 0.006(10) 
C26 0.028(9) 0.040(10) 0.040(9) -0.026(8) -0.001(7) 0.001(7) 
C27 0.058(11) 0.051(12) 0.062(12) -0.011(10) -0.016(9) 0.020(9) 
C28 0.078(14) 0.054(14) 0.061(13) 0.011(11) -0.030(10) -0.008(11) 
C29 0.063(13) 0.049(13) 0.109(17) -0.022(14) 0.005(12) 0.012(10) 
C30 0.089(16) 0.133(22) 0.091(16) -0.078(16) 0.005(13) 0.011(14) 
C31 0.052(11) 0.050(12) 0.073(13) -0.002(10) 0.004(9) 0.017(9) 
C32 0.038(9) 0.047(10) 0.021(8) -0.007(8) -0.012(7) 0.008(8) 
C33 0.045(10) 0.061(11) 0.040(10) -0.018(8) -0.016(8) -0.011(9) 
C34 0.026(10) 0.113(16) 0.054(11) -0.026(11) 0.002(9) -0.042(10) 
C35 0.038(11) 0.113(17) 0.064(13) -0.026(12) -0.011(9) -0.003(11) 
C36 0.082(14) 0.053(13) 0.082(14) 0.032(10) -0.030(12) -0.005(11) 
C37 0.025(9) 0.096(14) 0.060(11) -0.004(10) -0.026(9) -0.014(9) 
C38 0.042(11) 0.043(11) 0.032(9) -0.009(8) 0.015(8) 0.000(9) 
C39 0.034(10) 0.058(12) 0.041(10) -0.016(9) -0.005(8) -0.003(9) 
C40 0.046(11) 0.050(12) 0.074(12) -0.013(10) -0.036(9) 0.015(10) 
C41 0.062(14) 0.116(20) 0.057(13) -0.040(13) -0.007(10) -0.020(13) 
C42 0.129(18) 0.030(11) 0.063(13) -0.020(9) 0.012(12) -0.014(12) 
C43 0.063(12) 0.076(14) 0.069(12) -0.025(12) -0.002(9) 0.005(11) 
C44 0.017(8) 0.057(11) 0.036(9) -0.019(9) 0.008(7) 0.008(7) 
C45 0.068(13) 0.084(15) 0.052(11) -0.006(10) -0.011(10) 0.028(11) 
C46 0.100(16) 0.075(16) 0.114(18) -0.061(15) -0.029(15) 0.046(13) 
C47 0.081(16) 0.056(14) 0.121(20) -0.022(15) -0.033(15) 0.026(12) 
C48 0.099(17) 0.050(14) 0.101(16) 0.010(12) 0.016(13) -0.018(12) 
C49 0.066(12) 0.052(13) 0.084(15) -0.008(11) 0.015(10) 0.024(10) 
C50 0.038(9) 0.039(9) 0.028(8) -0.010(7) 0.006(8) -0.008(7) 
C51 0.044(11) 0.103(14) 0.043(11) -0.035(10) 0.010(9) -0.008(10) 
C52 0.068(13) 0.083(14) 0.042(11) -0.017(10) 0.034(10) -0.013(10) 
C53 0.090(15) 0.115(16) 0.040(11) -0.001(10) -0.026(12) -0.046(14) 
C54 0.044(11) 0.117(16) 0.077(14) -0.024(12) -0.002(11) -0.030(11) 
C55 0.031(10) 0.096(14) 0.038(10) -0.019(9) 0.003(8) -0.005(9) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Ni C1 1.80(2) . ? 
Ni X3' 2.237(3) . ? 
Ni X3 2.237(3) . ? 
Ni Se1 2.270(3) . ? 
Ni X2' 2.304(3) . ? 
Ni X2 2.304(3) . ? 
Se1 C2 1.906(12) . ? 
X2 C8 1.86(2) . ? 
X3 C14 1.776(14) . ? 
X2' C8 1.86(2) . ? 
X3' C14 1.776(14) . ? 
C1 O1 1.094(15) . ? 
C2 C7 1.36(2) . ? 
C2 C3 1.40(2) . ? 
C3 C4 1.38(2) . ? 
C4 C5 1.32(2) . ? 
C5 C6 1.35(2) . ? 
C6 C7 1.37(2) . ? 
C8 C13 1.31(2) . ? 
C8 C9 1.38(2) . ? 
C9 C10 1.34(2) . ? 
C10 C11 1.32(2) . ? 
C11 C12 1.37(2) . ? 
C12 C13 1.38(2) . ? 
C14 C15 1.40(2) . ? 
C14 C19 1.42(2) . ? 
C15 C16 1.42(2) . ? 
C16 C17 1.30(2) . ? 
C17 C18 1.31(2) . ? 
C18 C19 1.35(2) . ? 
P1 N1 1.574(9) . ? 
P1 C26 1.755(13) . ? 
P1 C20 1.780(14) . ? 
P1 C32 1.787(12) . ? 
P2 N1 1.565(10) . ? 
P2 C44 1.767(13) . ? 
P2 C50 1.785(12) . ? 
P2 C38 1.807(14) . ? 
C20 C21 1.35(2) . ? 
C20 C25 1.38(2) . ? 
C21 C22 1.42(2) . ? 
C22 C23 1.36(2) . ? 
C23 C24 1.34(2) . ? 
C24 C25 1.39(2) . ? 
C26 C31 1.31(2) . ? 
C26 C27 1.36(2) . ? 
C27 C28 1.34(2) . ? 
C28 C29 1.32(2) . ? 
C29 C30 1.32(2) . ? 
C30 C31 1.44(2) . ? 
C32 C33 1.37(2) . ? 
C32 C37 1.37(2) . ? 
C33 C34 1.40(2) . ? 
C34 C35 1.36(2) . ? 
C35 C36 1.34(2) . ? 
C36 C37 1.39(2) . ? 
C38 C43 1.37(2) . ? 
C38 C39 1.38(2) . ? 
C39 C40 1.32(2) . ? 
C40 C41 1.31(2) . ? 
C41 C42 1.35(2) . ? 
C42 C43 1.41(2) . ? 
C44 C45 1.34(2) . ? 
C44 C49 1.38(2) . ? 
C45 C46 1.36(2) . ? 
C46 C47 1.32(2) . ? 
C47 C48 1.33(2) . ? 
C48 C49 1.38(2) . ? 
C50 C51 1.37(2) . ? 
C50 C55 1.38(2) . ? 
C51 C52 1.36(2) . ? 
C52 C53 1.36(2) . ? 
C53 C54 1.35(2) . ? 
C54 C55 1.40(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 
C1 Ni X3' 171.6(5) . . ? 
C1 Ni X3 171.6(5) . . ? 
C1 Ni Se1 94.8(4) . . ? 
X3' Ni Se1 93.01(12) . . ? 
X3 Ni Se1 93.01(12) . . ? 
C1 Ni X2' 87.8(4) . . ? 
X3' Ni X2' 84.62(11) . . ? 
Se1 Ni X2' 174.65(12) . . ? 
C1 Ni X2 87.8(4) . . ? 
X3 Ni X2 84.62(11) . . ? 
Se1 Ni X2 174.65(12) . . ? 
C2 Se1 Ni 112.1(5) . . ? 
C8 X2 Ni 108.6(5) . . ? 
C14 X3 Ni 114.1(4) . . ? 
C8 X2' Ni 108.6(5) . . ? 
C14 X3' Ni 114.1(4) . . ? 
O1 C1 Ni 174.2(14) . . ? 
C7 C2 C3 117.5(13) . . ? 
C7 C2 Se1 125.3(12) . . ? 
C3 C2 Se1 116.6(12) . . ? 
C4 C3 C2 120.8(13) . . ? 
C5 C4 C3 119.6(16) . . ? 
C4 C5 C6 120.8(17) . . ? 
C5 C6 C7 121.8(16) . . ? 
C2 C7 C6 119.4(15) . . ? 
C13 C8 C9 121.1(16) . . ? 
C13 C8 X2 121.9(15) . . ? 
C9 C8 X2 116.9(15) . . ? 
C13 C8 X2' 121.9(15) . . ? 
C9 C8 X2' 116.9(15) . . ? 
C10 C9 C8 115.6(17) . . ? 
C11 C10 C9 125.3(22) . . ? 
C10 C11 C12 118.7(21) . . ? 
C11 C12 C13 116.8(19) . . ? 
C8 C13 C12 122.4(18) . . ? 
C15 C14 C19 114.6(14) . . ? 
C15 C14 X3' 119.8(14) . . ? 
C19 C14 X3' 125.5(14) . . ? 
C15 C14 X3 119.8(14) . . ? 
C19 C14 X3 125.5(14) . . ? 
C14 C15 C16 119.2(17) . . ? 
C17 C16 C15 121.5(22) . . ? 
C16 C17 C18 121.3(24) . . ? 
C17 C18 C19 120.6(21) . . ? 
C18 C19 C14 122.3(17) . . ? 
N1 P1 C26 110.6(6) . . ? 
N1 P1 C20 107.7(6) . . ? 
C26 P1 C20 107.5(6) . . ? 
N1 P1 C32 114.2(6) . . ? 
C26 P1 C32 108.9(7) . . ? 
C20 P1 C32 107.7(6) . . ? 
N1 P2 C44 110.8(6) . . ? 
N1 P2 C50 109.1(6) . . ? 
C44 P2 C50 108.7(6) . . ? 
N1 P2 C38 114.3(6) . . ? 
C44 P2 C38 107.8(7) . . ? 
C50 P2 C38 105.9(6) . . ? 
P2 N1 P1 142.5(6) . . ? 
C21 C20 C25 119.0(13) . . ? 
C21 C20 P1 121.2(11) . . ? 
C25 C20 P1 119.7(12) . . ? 
C20 C21 C22 122.8(14) . . ? 
C23 C22 C21 117.0(15) . . ? 
C24 C23 C22 120.2(17) . . ? 
C23 C24 C25 123.1(16) . . ? 
C20 C25 C24 117.6(14) . . ? 
C31 C26 C27 114.8(14) . . ? 
C31 C26 P1 123.9(12) . . ? 
C27 C26 P1 121.0(11) . . ? 
C28 C27 C26 122.6(15) . . ? 
C29 C28 C27 122.1(16) . . ? 
C30 C29 C28 119.3(18) . . ? 
C29 C30 C31 117.8(17) . . ? 
C26 C31 C30 123.3(15) . . ? 
C33 C32 C37 119.1(12) . . ? 
C33 C32 P1 120.7(11) . . ? 
C37 C32 P1 119.8(11) . . ? 
C32 C33 C34 120.1(14) . . ? 
C35 C34 C33 118.7(14) . . ? 
C36 C35 C34 122.1(15) . . ? 
C35 C36 C37 119.1(15) . . ? 
C32 C37 C36 120.8(14) . . ? 
C43 C38 C39 118.8(15) . . ? 
C43 C38 P2 117.7(13) . . ? 
C39 C38 P2 123.4(13) . . ? 
C40 C39 C38 120.4(15) . . ? 
C41 C40 C39 122.2(16) . . ? 
C40 C41 C42 121.0(18) . . ? 
C41 C42 C43 118.8(17) . . ? 
C38 C43 C42 118.8(16) . . ? 
C45 C44 C49 116.2(14) . . ? 
C45 C44 P2 125.0(12) . . ? 
C49 C44 P2 118.6(11) . . ? 
C44 C45 C46 122.6(16) . . ? 
C47 C46 C45 120.9(18) . . ? 
C46 C47 C48 118.7(20) . . ? 
C47 C48 C49 121.6(18) . . ? 
C48 C49 C44 119.7(15) . . ? 
C51 C50 C55 118.7(12) . . ? 
C51 C50 P2 120.6(11) . . ? 
C55 C50 P2 120.7(10) . . ? 
C52 C51 C50 120.6(14) . . ? 
C53 C52 C51 120.0(14) . . ? 
C54 C53 C52 121.6(15) . . ? 
C53 C54 C55 118.5(15) . . ? 
C50 C55 C54 120.4(13) . . ? 

_refine_diff_density_max    0.509 
_refine_diff_density_min   -0.644 
_refine_diff_density_rms    0.107