# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        "Paul O'Brian"
_publ_contact_author_email       PAUL.OBRIEN@MANCHESTER.AC.UK

_publ_section_title              
;
Ligand Influence on the formation of P/Se
semiconductor materials from metal-organic complexes
;
_publ_author_address             
;
School of Chemistry
University of Manchester
Manchester M13 9PL
England UK
;
_publ_contact_author_address     
;
School of Chemistry
University of Manchester
Manchester M13 9PL
England UK
;
_publ_contact_author_fax         44(161)275-4652
_publ_contact_author_phone       44(161)275-4616
loop_
_publ_author_name
"Paul O'Brian"
'Mohammad A Malik'
'Arunkumar Panneerselvam'
'Chinh Q.Nguyen'
'James Raftery'
;
J.Waters
;

# Attachment 's1892na_cam.cif'

data_s1892na
_database_code_depnum_ccdc_archive 'CCDC 675796'

_publ_journal_name_full          'Dalton Transactions'

_publ_section_title_footnote     
;
?
;

#------------------ TEXT ----------------------------------------------------#

_publ_section_synopsis           
;
# Insert blank lines between paragraphs
?
;
_publ_section_abstract           
;
# Insert blank lines between paragraphs
?
;

_publ_section_comment            
;
# Insert blank lines between paragraphs
?
;

_publ_section_exptl_prep         
;
?
;

_publ_section_exptl_refinement   
;
The structure was solved by direct methods.
The non-hydrogen atoms were refined anisotropically.
H atoms were included in calculated positions with
C-H lengths of 0.95(CH), 0.99(CH~2~) & 0.98(CH~3~)\%A;
U~iso~(H) values were fixed at 1.2U~eq~(C) except for
CH~3~ where it was 1.5U~eq~(C).
;

# Insert blank lines between references

_publ_section_references         
;
#
# Put all your general crystallographic references here
# Delete as required from the document CIF
#

M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini,
G. L. Cascarano, L. De Caro,C. Giacovazzo, G. Polidori
and R. Spagna
SIR2004: an improved tool for crystal structure determination
and refinement
J. Appl. Cryst. (2005). 38, 381-388

Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
Oxford University Press.

Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
University of G\"ottingen, Germany.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions    
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements   
;
?
;
_publ_section_table_legends      
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)

Table 2. Selected geometric parameters (\%A ,\% )
;
#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 N2 Ni O0.31 P4 Se4'
_chemical_formula_weight         876.18

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   13.254(4)
_cell_length_b                   21.293(4)
_cell_length_c                   13.585(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.961(5)
_cell_angle_gamma                90.00
_cell_volume                     3530.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2161
_cell_measurement_theta_min      2.5125
_cell_measurement_theta_max      27.4735

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1762
_exptl_absorpt_coefficient_mu    4.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4423
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11098
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.35
_reflns_number_total             4153
_reflns_number_gt                3077
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4153
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0000 0.4181(5) 0.2500 0.040(5) Uiso 0.316(10) 2 d SP . .
C1 C 0.0691(3) 0.35524(15) 0.0274(3) 0.0198(7) Uani 1 1 d . . .
H1 H 0.0054 0.3372 0.0399 0.024 Uiso 1 1 calc R . .
C2 C 0.0651(3) 0.32781(16) -0.0782(2) 0.0252(8) Uani 1 1 d . . .
H2A H -0.0032 0.3407 -0.1364 0.038 Uiso 1 1 calc R . .
H2B H 0.0680 0.2819 -0.0734 0.038 Uiso 1 1 calc R . .
H2C H 0.1277 0.3433 -0.0923 0.038 Uiso 1 1 calc R . .
C3 C 0.0532(3) 0.42645(15) 0.0196(3) 0.0303(9) Uani 1 1 d . . .
H3A H 0.1124 0.4459 0.0042 0.045 Uiso 1 1 calc R . .
H3B H 0.0543 0.4427 0.0875 0.045 Uiso 1 1 calc R . .
H3C H -0.0174 0.4364 -0.0379 0.045 Uiso 1 1 calc R . .
C4 C 0.1884(3) 0.24820(13) 0.1500(3) 0.0176(7) Uani 1 1 d . . .
H4 H 0.1868 0.2307 0.0810 0.021 Uiso 1 1 calc R . .
C5 C 0.2896(3) 0.22306(15) 0.2400(3) 0.0230(8) Uani 1 1 d . . .
H5A H 0.2919 0.2390 0.3085 0.035 Uiso 1 1 calc R . .
H5B H 0.3553 0.2368 0.2296 0.035 Uiso 1 1 calc R . .
H5C H 0.2870 0.1771 0.2401 0.035 Uiso 1 1 calc R . .
C6 C 0.0853(3) 0.22666(16) 0.1642(3) 0.0299(9) Uani 1 1 d . . .
H6A H 0.0864 0.1809 0.1715 0.045 Uiso 1 1 calc R . .
H6B H 0.0205 0.2393 0.1018 0.045 Uiso 1 1 calc R . .
H6C H 0.0826 0.2460 0.2286 0.045 Uiso 1 1 calc R . .
C7 C 0.7604(3) 0.40113(15) 0.0467(3) 0.0226(8) Uani 1 1 d . . .
H7 H 0.8345 0.4209 0.0700 0.027 Uiso 1 1 calc R . .
C8 C 0.6836(4) 0.43828(17) -0.0503(3) 0.0352(10) Uani 1 1 d . . .
H8A H 0.7074 0.4333 -0.1097 0.053 Uiso 1 1 calc R . .
H8B H 0.6859 0.4828 -0.0315 0.053 Uiso 1 1 calc R . .
H8C H 0.6086 0.4225 -0.0716 0.053 Uiso 1 1 calc R . .
C9 C 0.7716(3) 0.33331(16) 0.0159(3) 0.0250(8) Uani 1 1 d . . .
H9A H 0.6994 0.3131 -0.0111 0.037 Uiso 1 1 calc R . .
H9B H 0.8212 0.3105 0.0789 0.037 Uiso 1 1 calc R . .
H9C H 0.8013 0.3328 -0.0398 0.037 Uiso 1 1 calc R . .
C10 C 0.7211(3) 0.48406(15) 0.2067(3) 0.0297(9) Uani 1 1 d . . .
H10 H 0.7297 0.4811 0.2830 0.036 Uiso 1 1 calc R . .
C11 C 0.6151(4) 0.52037(18) 0.1491(3) 0.0523(14) Uani 1 1 d . . .
H11A H 0.6194 0.5612 0.1839 0.078 Uiso 1 1 calc R . .
H11B H 0.5532 0.4964 0.1522 0.078 Uiso 1 1 calc R . .
H11C H 0.6045 0.5268 0.0743 0.078 Uiso 1 1 calc R . .
C12 C 0.8224(4) 0.51946(17) 0.2082(3) 0.0481(13) Uani 1 1 d . . .
H12A H 0.8128 0.5300 0.1348 0.072 Uiso 1 1 calc R . .
H12B H 0.8874 0.4929 0.2407 0.072 Uiso 1 1 calc R . .
H12C H 0.8318 0.5581 0.2500 0.072 Uiso 1 1 calc R . .
N1 N 0.1835(2) 0.36440(11) 0.2471(2) 0.0183(6) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.36312(3) 0.2500 0.01605(14) Uani 1 2 d S . .
P1 P 0.19212(7) 0.33372(4) 0.14271(6) 0.01453(18) Uani 1 1 d . . .
P2 P 0.72116(8) 0.40247(4) 0.16140(6) 0.0176(2) Uani 1 1 d . . .
Se1 Se 0.33014(3) 0.364874(15) 0.10301(2) 0.01738(9) Uani 1 1 d . . .
Se2 Se 0.55694(3) 0.361604(16) 0.10661(3) 0.02045(10) Uani 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
C1 0.0200(19) 0.0219(18) 0.0152(16) 0.0034(13) 0.0044(15) 0.0032(15)
C2 0.030(2) 0.0218(19) 0.0143(17) -0.0023(14) -0.0016(16) 0.0011(16)
C3 0.039(3) 0.0227(19) 0.0206(19) 0.0028(15) 0.0027(18) 0.0123(17)
C4 0.026(2) 0.0102(15) 0.0154(16) -0.0051(12) 0.0062(15) 0.0007(14)
C5 0.034(2) 0.0141(17) 0.0211(18) 0.0014(13) 0.0111(17) 0.0028(16)
C6 0.036(2) 0.0161(18) 0.039(2) -0.0039(16) 0.016(2) -0.0071(17)
C7 0.031(2) 0.0219(18) 0.0173(17) -0.0012(14) 0.0117(16) -0.0086(16)
C8 0.061(3) 0.029(2) 0.0155(18) 0.0027(15) 0.015(2) -0.004(2)
C9 0.026(2) 0.030(2) 0.0244(19) -0.0045(15) 0.0159(17) -0.0021(17)
C10 0.057(3) 0.0132(18) 0.0119(17) -0.0008(13) 0.0060(18) 0.0058(18)
C11 0.089(4) 0.023(2) 0.024(2) -0.0028(17) 0.000(2) 0.031(2)
C12 0.094(4) 0.020(2) 0.026(2) -0.0057(16) 0.019(3) -0.023(2)
N1 0.0253(17) 0.0153(14) 0.0135(13) -0.0001(11) 0.0069(13) 0.0013(13)
Ni1 0.0209(3) 0.0172(3) 0.0088(3) 0.000 0.0045(3) 0.000
P1 0.0193(5) 0.0111(4) 0.0115(4) -0.0011(3) 0.0043(4) 0.0011(4)
P2 0.0289(5) 0.0121(4) 0.0115(4) 0.0009(3) 0.0076(4) 0.0003(4)
Se1 0.02054(19) 0.01985(18) 0.00997(16) 0.00011(13) 0.00402(14) -0.00227(15)
Se2 0.0226(2) 0.0277(2) 0.01027(16) 0.00049(14) 0.00562(14) 0.00309(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.529(4) . ?
C1 C2 1.530(4) . ?
C1 P1 1.825(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.517(5) . ?
C4 C6 1.525(5) . ?
C4 P1 1.825(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.527(4) . ?
C7 C8 1.533(5) . ?
C7 P2 1.825(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(6) . ?
C10 C12 1.533(6) . ?
C10 P2 1.843(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1 P2 1.605(3) 2_655 ?
N1 P1 1.605(3) . ?
Ni1 Se2 2.3477(5) . ?
Ni1 Se2 2.3478(5) 2_655 ?
Ni1 Se1 2.3558(6) 2_655 ?
Ni1 Se1 2.3558(6) . ?
P1 Se1 2.2017(10) . ?
P2 N1 1.604(3) 2_655 ?
P2 Se2 2.1875(11) . ?

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
C3 C1 C2 111.1(3) . . ?
C3 C1 P1 111.2(2) . . ?
C2 C1 P1 113.7(2) . . ?
C3 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 110.2(3) . . ?
C5 C4 P1 111.2(2) . . ?
C6 C4 P1 110.6(2) . . ?
C5 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
P1 C4 H4 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 110.8(3) . . ?
C9 C7 P2 109.8(2) . . ?
C8 C7 P2 114.3(3) . . ?
C9 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
P2 C7 H7 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 112.6(3) . . ?
C11 C10 P2 115.3(3) . . ?
C12 C10 P2 110.7(3) . . ?
C11 C10 H10 105.8 . . ?
C12 C10 H10 105.8 . . ?
P2 C10 H10 105.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 N1 P1 125.73(19) 2_655 . ?
Se2 Ni1 Se2 178.42(3) . 2_655 ?
Se2 Ni1 Se1 101.14(2) . 2_655 ?
Se2 Ni1 Se1 78.89(2) 2_655 2_655 ?
Se2 Ni1 Se1 78.88(2) . . ?
Se2 Ni1 Se1 101.14(2) 2_655 . ?
Se1 Ni1 Se1 178.18(3) 2_655 . ?
N1 P1 C1 107.93(15) . . ?
N1 P1 C4 110.23(14) . . ?
C1 P1 C4 105.25(15) . . ?
N1 P1 Se1 116.50(11) . . ?
C1 P1 Se1 105.31(11) . . ?
C4 P1 Se1 110.85(11) . . ?
N1 P2 C7 104.66(16) 2_655 . ?
N1 P2 C10 108.68(15) 2_655 . ?
C7 P2 C10 109.69(15) . . ?
N1 P2 Se2 116.18(10) 2_655 . ?
C7 P2 Se2 106.28(12) . . ?
C10 P2 Se2 111.02(14) . . ?
P1 Se1 Ni1 113.47(3) . . ?
P2 Se2 Ni1 108.15(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 N1 P1 C1 -133.2(2) 2_655 . . . ?
P2 N1 P1 C4 112.4(2) 2_655 . . . ?
P2 N1 P1 Se1 -15.1(2) 2_655 . . . ?
C3 C1 P1 N1 55.0(3) . . . . ?
C2 C1 P1 N1 -178.8(2) . . . . ?
C3 C1 P1 C4 172.7(2) . . . . ?
C2 C1 P1 C4 -61.1(3) . . . . ?
C3 C1 P1 Se1 -70.1(2) . . . . ?
C2 C1 P1 Se1 56.1(2) . . . . ?
C5 C4 P1 N1 -66.5(3) . . . . ?
C6 C4 P1 N1 56.3(3) . . . . ?
C5 C4 P1 C1 177.3(2) . . . . ?
C6 C4 P1 C1 -59.9(3) . . . . ?
C5 C4 P1 Se1 64.0(2) . . . . ?
C6 C4 P1 Se1 -173.3(2) . . . . ?
C9 C7 P2 N1 58.0(3) . . . 2_655 ?
C8 C7 P2 N1 -176.8(2) . . . 2_655 ?
C9 C7 P2 C10 174.4(3) . . . . ?
C8 C7 P2 C10 -60.3(3) . . . . ?
C9 C7 P2 Se2 -65.5(3) . . . . ?
C8 C7 P2 Se2 59.7(3) . . . . ?
C11 C10 P2 N1 -160.2(3) . . . 2_655 ?
C12 C10 P2 N1 70.5(3) . . . 2_655 ?
C11 C10 P2 C7 85.9(3) . . . . ?
C12 C10 P2 C7 -43.4(3) . . . . ?
C11 C10 P2 Se2 -31.3(3) . . . . ?
C12 C10 P2 Se2 -160.6(2) . . . . ?
N1 P1 Se1 Ni1 48.31(12) . . . . ?
C1 P1 Se1 Ni1 167.86(11) . . . . ?
C4 P1 Se1 Ni1 -78.80(12) . . . . ?
Se2 Ni1 Se1 P1 159.42(3) . . . . ?
Se2 Ni1 Se1 P1 -18.97(4) 2_655 . . . ?
Se1 Ni1 Se1 P1 -109.63(3) 2_655 . . . ?
N1 P2 Se2 Ni1 64.85(11) 2_655 . . . ?
C7 P2 Se2 Ni1 -179.22(11) . . . . ?
C10 P2 Se2 Ni1 -59.99(12) . . . . ?
Se2 Ni1 Se2 P2 -115.09(3) 2_655 . . . ?
Se1 Ni1 Se2 P2 -24.27(3) 2_655 . . . ?
Se1 Ni1 Se2 P2 153.88(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.110

# Attachment 's2519abs_cam.cif'

data_z:\s2519\work\s2519abs
_database_code_depnum_ccdc_archive 'CCDC 675797'

_publ_journal_name_full          'Dalton Transactions'

#------------------ TEXT ----------------------------------------------------#

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;

_publ_section_exptl_refinement   
;

The structure was solved by the direct methods
and the asymmetric unit contains half the molecule.
All non-H atoms were refined anisotropically.
H atoms were included in calculated positions.

;

_publ_section_comment            
;
ENTER TEXT
;

_publ_section_references         
;
ENTER OTHER REFERENCES

;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends      
;
ENTER TABLE LEGENDS
;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Ni P2 Se4'
_chemical_formula_weight         608.83

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'
P P 0.1023 0.0942 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.2865(9)
_cell_length_b                   10.9349(10)
_cell_length_c                   10.1364(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.904(2)
_cell_angle_gamma                90.00
_cell_volume                     1019.54(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    8.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0929
_exptl_absorpt_correction_T_max  0.1045
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5643
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2067
_reflns_number_gt                1933
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.4516P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2067
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.07909(2) 0.19667(2) 0.07323(2) 0.01232(7) Uani 1 1 d . . .
Se2 Se 0.03748(3) -0.06966(2) 0.22209(2) 0.01356(8) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.0000 0.0000 0.01018(10) Uani 1 2 d S . .
P1 P 0.08459(6) 0.12079(5) 0.27171(5) 0.00992(13) Uani 1 1 d . . .
C1 C 0.2609(2) 0.1377(2) 0.3746(2) 0.0118(5) Uani 1 1 d . . .
H1 H 0.2759 0.2263 0.3973 0.014 Uiso 1 1 calc R . .
C2 C 0.2633(3) 0.0660(2) 0.5043(2) 0.0172(5) Uani 1 1 d . . .
H2A H 0.2517 -0.0214 0.4842 0.026 Uiso 1 1 calc R . .
H2B H 0.1836 0.0938 0.5509 0.026 Uiso 1 1 calc R . .
H2C H 0.3562 0.0797 0.5610 0.026 Uiso 1 1 calc R . .
C3 C 0.3836(3) 0.0961(2) 0.2993(2) 0.0181(5) Uani 1 1 d . . .
H3A H 0.4769 0.1054 0.3564 0.027 Uiso 1 1 calc R . .
H3B H 0.3834 0.1460 0.2190 0.027 Uiso 1 1 calc R . .
H3C H 0.3691 0.0100 0.2740 0.027 Uiso 1 1 calc R . .
C4 C -0.0539(3) 0.1882(2) 0.3622(2) 0.0142(5) Uani 1 1 d . . .
H4 H -0.0545 0.1405 0.4463 0.017 Uiso 1 1 calc R . .
C5 C -0.0191(3) 0.3215(2) 0.4009(3) 0.0245(6) Uani 1 1 d . . .
H5A H -0.0130 0.3698 0.3204 0.037 Uiso 1 1 calc R . .
H5B H 0.0741 0.3253 0.4593 0.037 Uiso 1 1 calc R . .
H5C H -0.0960 0.3546 0.4477 0.037 Uiso 1 1 calc R . .
C6 C -0.2044(3) 0.1771(2) 0.2816(3) 0.0195(5) Uani 1 1 d . . .
H6A H -0.2776 0.2070 0.3348 0.029 Uiso 1 1 calc R . .
H6B H -0.2240 0.0912 0.2580 0.029 Uiso 1 1 calc R . .
H6C H -0.2083 0.2260 0.2002 0.029 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.01653(13) 0.01215(13) 0.00802(12) 0.00098(8) 0.00074(9) -0.00214(9)
Se2 0.02005(14) 0.01120(13) 0.00878(12) -0.00008(8) -0.00035(9) -0.00322(9)
Ni1 0.0116(2) 0.0115(2) 0.0072(2) -0.00059(14) 0.00027(15) -0.00113(15)
P1 0.0103(3) 0.0114(3) 0.0079(3) -0.0001(2) 0.0006(2) -0.0008(2)
C1 0.0116(11) 0.0142(11) 0.0095(11) -0.0001(8) 0.0007(9) -0.0019(9)
C2 0.0168(12) 0.0228(13) 0.0104(12) 0.0033(9) -0.0038(9) -0.0028(10)
C3 0.0122(11) 0.0212(13) 0.0209(13) -0.0008(10) 0.0023(10) 0.0017(10)
C4 0.0139(12) 0.0177(12) 0.0123(11) 0.0012(9) 0.0062(9) 0.0004(9)
C5 0.0263(15) 0.0180(13) 0.0321(15) -0.0074(11) 0.0146(12) 0.0004(11)
C6 0.0128(12) 0.0250(14) 0.0212(13) 0.0069(10) 0.0045(10) 0.0027(10)

_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
Se1 P1 2.1703(6) . ?
Se1 Ni1 2.3591(3) . ?
Se2 P1 2.1728(6) . ?
Se2 Ni1 2.3566(3) . ?
Ni1 Se2 2.3566(3) 3 ?
Ni1 Se1 2.3591(3) 3 ?
P1 C1 1.826(2) . ?
P1 C4 1.834(2) . ?
C1 C3 1.525(3) . ?
C1 C2 1.528(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.523(3) . ?
C4 C5 1.533(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Se1 Ni1 84.823(17) . . ?
P1 Se2 Ni1 84.830(17) . . ?
Se2 Ni1 Se2 180.0 . 3 ?
Se2 Ni1 Se1 90.263(9) . 3 ?
Se2 Ni1 Se1 89.736(9) 3 3 ?
Se2 Ni1 Se1 89.737(9) . . ?
Se2 Ni1 Se1 90.264(9) 3 . ?
Se1 Ni1 Se1 180.0 3 . ?
C1 P1 C4 108.00(11) . . ?
C1 P1 Se1 113.31(7) . . ?
C4 P1 Se1 112.41(8) . . ?
C1 P1 Se2 111.46(8) . . ?
C4 P1 Se2 111.60(8) . . ?
Se1 P1 Se2 99.99(2) . . ?
C3 C1 C2 110.72(19) . . ?
C3 C1 P1 110.86(15) . . ?
C2 C1 P1 110.18(15) . . ?
C3 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
P1 C1 H1 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 111.0(2) . . ?
C6 C4 P1 110.77(17) . . ?
C5 C4 P1 111.85(17) . . ?
C6 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
P1 C4 H4 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Se2 Ni1 Se2 116(2) . . . 3 ?
P1 Se2 Ni1 Se1 -174.340(17) . . . 3 ?
P1 Se2 Ni1 Se1 5.661(17) . . . . ?
P1 Se1 Ni1 Se2 -5.667(17) . . . . ?
P1 Se1 Ni1 Se2 174.334(17) . . . 3 ?
P1 Se1 Ni1 Se1 -80.1(18) . . . 3 ?
Ni1 Se1 P1 C1 124.95(8) . . . . ?
Ni1 Se1 P1 C4 -112.25(9) . . . . ?
Ni1 Se1 P1 Se2 6.243(19) . . . . ?
Ni1 Se2 P1 C1 -126.31(8) . . . . ?
Ni1 Se2 P1 C4 112.84(8) . . . . ?
Ni1 Se2 P1 Se1 -6.250(18) . . . . ?
C4 P1 C1 C3 -173.87(16) . . . . ?
Se1 P1 C1 C3 -48.66(18) . . . . ?
Se2 P1 C1 C3 63.20(17) . . . . ?
C4 P1 C1 C2 63.21(18) . . . . ?
Se1 P1 C1 C2 -171.58(14) . . . . ?
Se2 P1 C1 C2 -59.72(17) . . . . ?
C1 P1 C4 C6 180.00(16) . . . . ?
Se1 P1 C4 C6 54.26(18) . . . . ?
Se2 P1 C4 C6 -57.16(17) . . . . ?
C1 P1 C4 C5 55.6(2) . . . . ?
Se1 P1 C4 C5 -70.17(18) . . . . ?
Se2 P1 C4 C5 178.41(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.088


# Attachment 's1892b1ma_cam.cif'

data_s1892b1ma
_database_code_depnum_ccdc_archive 'CCDC 676882'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 N2 Ni P4 Se4'
_chemical_formula_weight         871.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.2888(13)
_cell_length_b                   12.9132(18)
_cell_length_c                   16.302(2)
_cell_angle_alpha                79.058(2)
_cell_angle_beta                 78.221(2)
_cell_angle_gamma                69.895(2)
_cell_volume                     1782.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4341
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      28.2365

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    4.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_T_max  0.8688
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14856
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         27.10
_reflns_number_total             7664
_reflns_number_gt                6152
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7664
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3891(5) 1.1215(4) 0.0798(3) 0.0152(10) Uani 1 1 d . . .
H1 H 0.3856 1.0857 0.0313 0.018 Uiso 1 1 calc R . .
C2 C 0.5593(6) 1.1012(4) 0.0845(3) 0.0209(11) Uani 1 1 d . . .
H2A H 0.6093 1.1294 0.0300 0.031 Uiso 1 1 calc R . .
H2B H 0.6115 1.0213 0.0974 0.031 Uiso 1 1 calc R . .
H2C H 0.5663 1.1400 0.1289 0.031 Uiso 1 1 calc R . .
C3 C 0.3020(6) 1.2458(4) 0.0622(3) 0.0211(11) Uani 1 1 d . . .
H3A H 0.2908 1.2816 0.1121 0.032 Uiso 1 1 calc R . .
H3B H 0.1991 1.2559 0.0493 0.032 Uiso 1 1 calc R . .
H3C H 0.3603 1.2795 0.0139 0.032 Uiso 1 1 calc R . .
C4 C 0.0929(5) 1.0849(4) 0.1591(3) 0.0140(10) Uani 1 1 d . . .
H4 H 0.0459 1.1675 0.1481 0.017 Uiso 1 1 calc R . .
C5 C 0.0834(6) 1.0373(5) 0.0818(3) 0.0218(11) Uani 1 1 d . . .
H5A H 0.1302 0.9563 0.0898 0.033 Uiso 1 1 calc R . .
H5B H 0.1393 1.0689 0.0312 0.033 Uiso 1 1 calc R . .
H5C H -0.0255 1.0564 0.0750 0.033 Uiso 1 1 calc R . .
C6 C -0.0024(5) 1.0451(4) 0.2385(3) 0.0192(11) Uani 1 1 d . . .
H6A H -0.1107 1.0670 0.2298 0.029 Uiso 1 1 calc R . .
H6B H 0.0036 1.0788 0.2862 0.029 Uiso 1 1 calc R . .
H6C H 0.0386 0.9639 0.2506 0.029 Uiso 1 1 calc R . .
C7 C 0.2761(5) 1.0335(4) 0.4314(3) 0.0146(10) Uani 1 1 d . . .
H7 H 0.3393 1.0229 0.4770 0.018 Uiso 1 1 calc R . .
C8 C 0.2686(6) 0.9190(4) 0.4234(3) 0.0179(10) Uani 1 1 d . . .
H8A H 0.2200 0.8885 0.4774 0.027 Uiso 1 1 calc R . .
H8B H 0.3738 0.8688 0.4088 0.027 Uiso 1 1 calc R . .
H8C H 0.2071 0.9267 0.3791 0.027 Uiso 1 1 calc R . .
C9 C 0.1136(6) 1.1128(4) 0.4586(3) 0.0237(12) Uani 1 1 d . . .
H9A H 0.0482 1.1242 0.4154 0.036 Uiso 1 1 calc R . .
H9B H 0.1215 1.1844 0.4653 0.036 Uiso 1 1 calc R . .
H9C H 0.0673 1.0805 0.5124 0.036 Uiso 1 1 calc R . .
C10 C 0.3708(6) 1.2279(4) 0.3529(3) 0.0167(10) Uani 1 1 d . . .
H10 H 0.2601 1.2765 0.3592 0.020 Uiso 1 1 calc R . .
C11 C 0.4586(6) 1.2819(4) 0.2769(3) 0.0223(11) Uani 1 1 d . . .
H11A H 0.4509 1.3562 0.2870 0.033 Uiso 1 1 calc R . .
H11B H 0.4132 1.2882 0.2262 0.033 Uiso 1 1 calc R . .
H11C H 0.5678 1.2360 0.2687 0.033 Uiso 1 1 calc R . .
C12 C 0.4319(7) 1.2225(5) 0.4348(3) 0.0254(12) Uani 1 1 d . . .
H12A H 0.5401 1.1743 0.4312 0.038 Uiso 1 1 calc R . .
H12B H 0.3690 1.1922 0.4828 0.038 Uiso 1 1 calc R . .
H12C H 0.4256 1.2974 0.4426 0.038 Uiso 1 1 calc R . .
C13 C 0.7164(5) 0.4791(4) 0.2258(3) 0.0132(10) Uani 1 1 d . . .
H13 H 0.6228 0.4640 0.2614 0.016 Uiso 1 1 calc R . .
C14 C 0.8232(6) 0.3691(4) 0.1944(3) 0.0177(10) Uani 1 1 d . . .
H14A H 0.7742 0.3487 0.1548 0.027 Uiso 1 1 calc R . .
H14B H 0.8409 0.3104 0.2427 0.027 Uiso 1 1 calc R . .
H14C H 0.9226 0.3781 0.1658 0.027 Uiso 1 1 calc R . .
C15 C 0.6604(6) 0.5680(4) 0.1531(3) 0.0166(10) Uani 1 1 d . . .
H15A H 0.7494 0.5854 0.1169 0.025 Uiso 1 1 calc R . .
H15B H 0.5882 0.6353 0.1757 0.025 Uiso 1 1 calc R . .
H15C H 0.6076 0.5405 0.1199 0.025 Uiso 1 1 calc R . .
C16 C 0.8602(6) 0.4113(4) 0.3787(3) 0.0160(10) Uani 1 1 d . . .
H16 H 0.9404 0.3476 0.3523 0.019 Uiso 1 1 calc R . .
C17 C 0.7250(6) 0.3711(5) 0.4234(3) 0.0274(13) Uani 1 1 d . . .
H17A H 0.7594 0.3110 0.4688 0.041 Uiso 1 1 calc R . .
H17B H 0.6869 0.3436 0.3828 0.041 Uiso 1 1 calc R . .
H17C H 0.6414 0.4329 0.4474 0.041 Uiso 1 1 calc R . .
C18 C 0.9352(6) 0.4439(4) 0.4407(3) 0.0223(11) Uani 1 1 d . . .
H18A H 0.8603 0.5073 0.4671 0.033 Uiso 1 1 calc R . .
H18B H 1.0260 0.4644 0.4103 0.033 Uiso 1 1 calc R . .
H18C H 0.9675 0.3808 0.4844 0.033 Uiso 1 1 calc R . .
C19 C 1.1727(5) 0.5966(4) 0.1110(3) 0.0149(10) Uani 1 1 d . . .
H19 H 1.2553 0.5315 0.1349 0.018 Uiso 1 1 calc R . .
C20 C 1.1053(6) 0.5547(4) 0.0512(3) 0.0189(11) Uani 1 1 d . . .
H20A H 1.0249 0.6168 0.0258 0.028 Uiso 1 1 calc R . .
H20B H 1.0597 0.4980 0.0827 0.028 Uiso 1 1 calc R . .
H20C H 1.1878 0.5222 0.0065 0.028 Uiso 1 1 calc R . .
C21 C 1.2508(6) 0.6823(5) 0.0624(3) 0.0237(12) Uani 1 1 d . . .
H21A H 1.3328 0.6482 0.0182 0.035 Uiso 1 1 calc R . .
H21B H 1.2959 0.7069 0.1016 0.035 Uiso 1 1 calc R . .
H21C H 1.1735 0.7464 0.0366 0.035 Uiso 1 1 calc R . .
C22 C 1.1219(5) 0.6919(4) 0.2667(3) 0.0140(10) Uani 1 1 d . . .
H22 H 1.1626 0.7511 0.2315 0.017 Uiso 1 1 calc R . .
C23 C 1.2618(6) 0.5967(4) 0.2958(3) 0.0225(11) Uani 1 1 d . . .
H23A H 1.3112 0.6234 0.3314 0.034 Uiso 1 1 calc R . .
H23B H 1.3365 0.5705 0.2463 0.034 Uiso 1 1 calc R . .
H23C H 1.2269 0.5353 0.3283 0.034 Uiso 1 1 calc R . .
C24 C 1.0097(6) 0.7437(4) 0.3417(3) 0.0160(10) Uani 1 1 d . . .
H24A H 0.9648 0.6886 0.3769 0.024 Uiso 1 1 calc R . .
H24B H 0.9266 0.8081 0.3209 0.024 Uiso 1 1 calc R . .
H24C H 1.0657 0.7677 0.3754 0.024 Uiso 1 1 calc R . .
N1 N 0.2811(4) 1.1152(3) 0.2563(2) 0.0138(8) Uani 1 1 d . . .
N2 N 0.9695(4) 0.5437(3) 0.2460(2) 0.0125(8) Uani 1 1 d . . .
Ni1 Ni 0.62657(7) 0.83096(5) 0.25466(4) 0.01508(14) Uani 1 1 d . . .
P1 P 0.29356(13) 1.05668(10) 0.17628(7) 0.0113(2) Uani 1 1 d . . .
P2 P 0.37439(14) 1.09146(10) 0.33362(7) 0.0112(2) Uani 1 1 d . . .
P3 P 0.80977(14) 0.52693(10) 0.29384(7) 0.0109(2) Uani 1 1 d . . .
P4 P 1.02422(13) 0.64786(10) 0.19950(7) 0.0108(2) Uani 1 1 d . . .
Se1 Se 0.40499(5) 0.87630(4) 0.18460(3) 0.01564(12) Uani 1 1 d . . .
Se2 Se 0.61679(5) 0.98619(4) 0.31963(3) 0.01517(12) Uani 1 1 d . . .
Se3 Se 0.63411(5) 0.66500(4) 0.35248(3) 0.01492(12) Uani 1 1 d . . .
Se4 Se 0.85050(5) 0.79470(4) 0.14712(3) 0.01517(12) Uani 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
C1 0.017(2) 0.020(3) 0.009(2) -0.0010(19) 0.0035(18) -0.010(2)
C2 0.017(3) 0.025(3) 0.018(3) 0.001(2) 0.004(2) -0.009(2)
C3 0.026(3) 0.016(3) 0.019(3) 0.007(2) -0.005(2) -0.009(2)
C4 0.012(2) 0.011(2) 0.018(2) -0.0036(19) -0.0028(19) -0.0015(19)
C5 0.016(3) 0.029(3) 0.022(3) -0.001(2) -0.008(2) -0.008(2)
C6 0.011(2) 0.024(3) 0.024(3) -0.001(2) -0.003(2) -0.009(2)
C7 0.014(2) 0.014(2) 0.014(2) -0.0014(19) -0.0001(19) -0.004(2)
C8 0.017(2) 0.018(3) 0.015(2) 0.004(2) 0.0039(19) -0.008(2)
C9 0.024(3) 0.021(3) 0.024(3) -0.007(2) 0.009(2) -0.009(2)
C10 0.020(3) 0.009(2) 0.022(3) -0.004(2) 0.000(2) -0.005(2)
C11 0.026(3) 0.018(3) 0.027(3) -0.002(2) -0.001(2) -0.014(2)
C12 0.038(3) 0.026(3) 0.020(3) -0.003(2) -0.003(2) -0.020(3)
C13 0.011(2) 0.017(3) 0.013(2) -0.0016(19) 0.0009(18) -0.0075(19)
C14 0.019(3) 0.015(3) 0.021(3) -0.003(2) -0.006(2) -0.005(2)
C15 0.018(2) 0.014(3) 0.020(2) -0.004(2) -0.009(2) -0.003(2)
C16 0.020(3) 0.009(2) 0.018(2) 0.0053(19) -0.006(2) -0.006(2)
C17 0.033(3) 0.028(3) 0.025(3) 0.008(2) -0.004(2) -0.020(3)
C18 0.034(3) 0.017(3) 0.017(3) 0.005(2) -0.010(2) -0.009(2)
C19 0.014(2) 0.013(2) 0.012(2) -0.0013(19) 0.0028(18) -0.0007(19)
C20 0.016(2) 0.023(3) 0.017(3) -0.009(2) 0.004(2) -0.007(2)
C21 0.021(3) 0.031(3) 0.019(3) -0.005(2) 0.007(2) -0.013(2)
C22 0.013(2) 0.017(3) 0.014(2) -0.0044(19) -0.0003(18) -0.007(2)
C23 0.019(3) 0.026(3) 0.026(3) -0.005(2) -0.010(2) -0.007(2)
C24 0.022(3) 0.016(3) 0.014(2) -0.0014(19) -0.003(2) -0.011(2)
N1 0.013(2) 0.014(2) 0.014(2) -0.0022(16) -0.0030(16) -0.0043(17)
N2 0.0100(19) 0.013(2) 0.0140(19) -0.0012(16) 0.0023(15) -0.0051(16)
Ni1 0.0116(3) 0.0116(3) 0.0190(3) -0.0022(2) -0.0013(2) -0.0003(2)
P1 0.0089(6) 0.0107(6) 0.0136(6) -0.0013(5) -0.0003(4) -0.0031(5)
P2 0.0104(6) 0.0115(6) 0.0118(6) -0.0026(5) 0.0011(5) -0.0044(5)
P3 0.0110(6) 0.0111(6) 0.0111(6) -0.0009(5) -0.0016(5) -0.0043(5)
P4 0.0097(6) 0.0117(6) 0.0102(6) -0.0021(5) 0.0001(4) -0.0029(5)
Se1 0.0145(2) 0.0112(2) 0.0215(3) -0.00356(19) -0.00450(19) -0.00272(19)
Se2 0.0094(2) 0.0154(3) 0.0201(3) -0.00422(19) -0.00065(18) -0.00304(19)
Se3 0.0150(2) 0.0142(3) 0.0134(2) -0.00358(19) 0.00226(18) -0.00340(19)
Se4 0.0140(2) 0.0138(3) 0.0139(2) 0.00175(19) -0.00092(18) -0.00215(19)

_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
C1 C2 1.527(6) . ?
C1 C3 1.530(7) . ?
C1 P1 1.844(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.521(6) . ?
C4 C5 1.533(6) . ?
C4 P1 1.842(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.535(7) . ?
C7 C9 1.537(7) . ?
C7 P2 1.832(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.529(7) . ?
C10 C12 1.534(7) . ?
C10 P2 1.836(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.523(6) . ?
C13 C14 1.537(6) . ?
C13 P3 1.839(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(7) . ?
C16 C18 1.527(7) . ?
C16 P3 1.834(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.523(6) . ?
C19 C21 1.537(7) . ?
C19 P4 1.829(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.530(6) . ?
C22 C23 1.535(7) . ?
C22 P4 1.828(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 P1 1.593(4) . ?
N1 P2 1.597(4) . ?
N2 P3 1.595(4) . ?
N2 P4 1.602(4) . ?
Ni1 Se1 2.4003(8) . ?
Ni1 Se4 2.4027(8) . ?
Ni1 Se3 2.4053(8) . ?
Ni1 Se2 2.4062(8) . ?
P1 Se1 2.1899(13) . ?
P2 Se2 2.1849(13) . ?
P3 Se3 2.1830(13) . ?
P4 Se4 2.1847(13) . ?

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
C2 C1 C3 111.2(4) . . ?
C2 C1 P1 111.6(3) . . ?
C3 C1 P1 111.1(3) . . ?
C2 C1 H1 107.6 . . ?
C3 C1 H1 107.6 . . ?
P1 C1 H1 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 111.6(4) . . ?
C6 C4 P1 110.8(3) . . ?
C5 C4 P1 113.1(3) . . ?
C6 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
P1 C4 H4 107.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 110.8(4) . . ?
C8 C7 P2 111.2(3) . . ?
C9 C7 P2 112.1(3) . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
P2 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 111.3(4) . . ?
C11 C10 P2 110.6(3) . . ?
C12 C10 P2 112.8(3) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
P2 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 111.9(4) . . ?
C15 C13 P3 112.0(3) . . ?
C14 C13 P3 111.2(3) . . ?
C15 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
P3 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.8(4) . . ?
C17 C16 P3 113.9(3) . . ?
C18 C16 P3 109.3(3) . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
P3 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.5(4) . . ?
C20 C19 P4 110.3(3) . . ?
C21 C19 P4 113.7(3) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
P4 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.5(4) . . ?
C24 C22 P4 111.9(3) . . ?
C23 C22 P4 111.8(3) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
P4 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 N1 P2 136.9(3) . . ?
P3 N2 P4 135.4(3) . . ?
Se1 Ni1 Se4 106.57(3) . . ?
Se1 Ni1 Se3 107.48(3) . . ?
Se4 Ni1 Se3 109.90(3) . . ?
Se1 Ni1 Se2 110.54(3) . . ?
Se4 Ni1 Se2 108.30(3) . . ?
Se3 Ni1 Se2 113.81(3) . . ?
N1 P1 C4 106.1(2) . . ?
N1 P1 C1 111.3(2) . . ?
C4 P1 C1 106.1(2) . . ?
N1 P1 Se1 117.76(15) . . ?
C4 P1 Se1 106.87(16) . . ?
C1 P1 Se1 108.01(16) . . ?
N1 P2 C7 112.0(2) . . ?
N1 P2 C10 106.0(2) . . ?
C7 P2 C10 105.7(2) . . ?
N1 P2 Se2 118.50(15) . . ?
C7 P2 Se2 106.81(16) . . ?
C10 P2 Se2 107.01(17) . . ?
N2 P3 C16 106.1(2) . . ?
N2 P3 C13 111.8(2) . . ?
C16 P3 C13 105.0(2) . . ?
N2 P3 Se3 118.62(15) . . ?
C16 P3 Se3 106.71(17) . . ?
C13 P3 Se3 107.67(16) . . ?
N2 P4 C22 111.7(2) . . ?
N2 P4 C19 105.6(2) . . ?
C22 P4 C19 105.5(2) . . ?
N2 P4 Se4 117.81(15) . . ?
C22 P4 Se4 108.42(16) . . ?
C19 P4 Se4 106.88(16) . . ?
P1 Se1 Ni1 107.39(4) . . ?
P2 Se2 Ni1 105.97(4) . . ?
P3 Se3 Ni1 106.97(4) . . ?
P4 Se4 Ni1 106.28(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 N1 P1 C4 146.2(4) . . . . ?
P2 N1 P1 C1 -98.9(4) . . . . ?
P2 N1 P1 Se1 26.6(4) . . . . ?
C6 C4 P1 N1 -55.8(4) . . . . ?
C5 C4 P1 N1 178.1(3) . . . . ?
C6 C4 P1 C1 -174.3(3) . . . . ?
C5 C4 P1 C1 59.6(4) . . . . ?
C6 C4 P1 Se1 70.6(3) . . . . ?
C5 C4 P1 Se1 -55.5(4) . . . . ?
C2 C1 P1 N1 66.8(4) . . . . ?
C3 C1 P1 N1 -57.9(4) . . . . ?
C2 C1 P1 C4 -178.2(3) . . . . ?
C3 C1 P1 C4 57.0(4) . . . . ?
C2 C1 P1 Se1 -64.0(4) . . . . ?
C3 C1 P1 Se1 171.3(3) . . . . ?
P1 N1 P2 C7 -101.8(4) . . . . ?
P1 N1 P2 C10 143.4(4) . . . . ?
P1 N1 P2 Se2 23.3(4) . . . . ?
C8 C7 P2 N1 64.1(4) . . . . ?
C9 C7 P2 N1 -60.6(4) . . . . ?
C8 C7 P2 C10 179.1(3) . . . . ?
C9 C7 P2 C10 54.4(4) . . . . ?
C8 C7 P2 Se2 -67.2(3) . . . . ?
C9 C7 P2 Se2 168.1(3) . . . . ?
C11 C10 P2 N1 -64.3(4) . . . . ?
C12 C10 P2 N1 170.4(4) . . . . ?
C11 C10 P2 C7 176.7(3) . . . . ?
C12 C10 P2 C7 51.3(4) . . . . ?
C11 C10 P2 Se2 63.1(4) . . . . ?
C12 C10 P2 Se2 -62.3(4) . . . . ?
P4 N2 P3 C16 -146.0(3) . . . . ?
P4 N2 P3 C13 100.0(4) . . . . ?
P4 N2 P3 Se3 -26.1(4) . . . . ?
C17 C16 P3 N2 -171.2(4) . . . . ?
C18 C16 P3 N2 63.0(4) . . . . ?
C17 C16 P3 C13 -52.7(4) . . . . ?
C18 C16 P3 C13 -178.5(3) . . . . ?
C17 C16 P3 Se3 61.4(4) . . . . ?
C18 C16 P3 Se3 -64.4(4) . . . . ?
C15 C13 P3 N2 -67.8(4) . . . . ?
C14 C13 P3 N2 58.2(4) . . . . ?
C15 C13 P3 C16 177.6(3) . . . . ?
C14 C13 P3 C16 -56.4(4) . . . . ?
C15 C13 P3 Se3 64.2(3) . . . . ?
C14 C13 P3 Se3 -169.8(3) . . . . ?
P3 N2 P4 C22 100.7(4) . . . . ?
P3 N2 P4 C19 -145.1(3) . . . . ?
P3 N2 P4 Se4 -25.8(4) . . . . ?
C24 C22 P4 N2 -69.0(4) . . . . ?
C23 C22 P4 N2 56.9(4) . . . . ?
C24 C22 P4 C19 176.6(3) . . . . ?
C23 C22 P4 C19 -57.5(4) . . . . ?
C24 C22 P4 Se4 62.4(4) . . . . ?
C23 C22 P4 Se4 -171.7(3) . . . . ?
C20 C19 P4 N2 60.2(4) . . . . ?
C21 C19 P4 N2 -175.0(3) . . . . ?
C20 C19 P4 C22 178.7(3) . . . . ?
C21 C19 P4 C22 -56.5(4) . . . . ?
C20 C19 P4 Se4 -66.0(3) . . . . ?
C21 C19 P4 Se4 58.8(4) . . . . ?
N1 P1 Se1 Ni1 -40.92(17) . . . . ?
C4 P1 Se1 Ni1 -160.03(16) . . . . ?
C1 P1 Se1 Ni1 86.22(16) . . . . ?
Se4 Ni1 Se1 P1 -104.14(4) . . . . ?
Se3 Ni1 Se1 P1 138.09(4) . . . . ?
Se2 Ni1 Se1 P1 13.34(5) . . . . ?
N1 P2 Se2 Ni1 -43.99(17) . . . . ?
C7 P2 Se2 Ni1 83.56(16) . . . . ?
C10 P2 Se2 Ni1 -163.59(17) . . . . ?
Se1 Ni1 Se2 P2 20.55(5) . . . . ?
Se4 Ni1 Se2 P2 136.96(4) . . . . ?
Se3 Ni1 Se2 P2 -100.51(4) . . . . ?
N2 P3 Se3 Ni1 42.50(17) . . . . ?
C16 P3 Se3 Ni1 162.10(16) . . . . ?
C13 P3 Se3 Ni1 -85.62(16) . . . . ?
Se1 Ni1 Se3 P3 101.58(4) . . . . ?
Se4 Ni1 Se3 P3 -14.01(5) . . . . ?
Se2 Ni1 Se3 P3 -135.67(4) . . . . ?
N2 P4 Se4 Ni1 46.35(17) . . . . ?
C22 P4 Se4 Ni1 -81.75(16) . . . . ?
C19 P4 Se4 Ni1 164.95(16) . . . . ?
Se1 Ni1 Se4 P4 -137.38(4) . . . . ?
Se3 Ni1 Se4 P4 -21.21(5) . . . . ?
Se2 Ni1 Se4 P4 103.67(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.142