data_2000544
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1844
_journal_page_last  1846
loop_
_publ_author_name
 'Blake, A.J.'
 'Halcrow, A.'
 'Schroder, M.'
_chemical_formula_moiety  'C12 H24 Cl3 Ni2 S6,C2 H3 N1,B1 F4'
_chemical_formula_sum  'C14 H27 B1 Cl3 F4 N1 Ni2 S6'
_chemical_formula_weight  712.28
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 2 1/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  12.379(5)
_cell_length_b  13.790(6)
_cell_length_c  16.031(6)
_cell_angle_alpha  90.
_cell_angle_beta  99.73(4)
_cell_angle_gamma  90.
_cell_volume  2697
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.754
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1448
_exptl_absorpt_coefficient_mu  2.184
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Ni(1) .01696(11) .21717(10) .12985(9) .0211(8)
 Ni(2) -.16722(11) .30581(11) .01784(9) .0213(8)
 Cl(1) .0260(2)   .3499(2)   .03296(18) .0276(15)
 Cl(2) -.1062(2)   .1399(2)   .01595(18) .0250(15)
 Cl(3) -.1400(2)   .2980(2)   .16926(17) .0303(16)
 S(1) -.0062(2)   .0875(2)   .21974(19) .0278(16)
 C(2) .0874(9) .1183(9) .3167(7) .034(3)
 C(3) .1006(9) .2258(10) .3291(7) .037(3)
 S(4) .1380(2)   .2936(2)   .24074(18) .0281(16)
 C(5) .2721(9) .2415(8) .2324(7) .028(3)
 C(6) .2798(9) .2099(9) .1425(7) .033(3)
 S(7) .1680(2)   .1363(2)   .08929(18) .0267(16)
 C(8) .1804(10) .0267(9) .1538(8) .035(3)
 C(9) .0688(9) -.0065(9) .1720(8) .031(3)
 S(11) -.3487(2)   .2494(2)   .00260(19) .0265(16)
 C(12) -.3723(10) .2184(9) -.1073(7) .035(3)
 C(13) -.3263(9) .2864(9) -.1675(7) .034(3)
 S(14) -.1857(2)   .3231(2)   -.12998(18) .0261(16)
 C(15) -.1940(9) .4543(9) -.1374(7) .035(3)
 C(16) -.2655(10) .5018(9) -.0830(7) .038(3)
 S(17) -.2302(3)   .4663(2)   .02592(19) .0297(17)
 C(18) -.3617(10) .4402(9) .0533(8) .036(3)
 C(19) -.4275(9) .3613(9) .0040(8) .036(3)
 B -.4801(11) .4860(12) .2570(10) .039(4)
 F(1) -.4367(6) .5092(6) .3422(4) .049(3)
 F(2) -.4606(6) .5603(5) .2050(5) .051(3)
 F(3) -.4000(11) .4149(10) .2417(8) .048(3)
 F(4) -.5915(10) .4805(9) .2576(8) .041(3)
 F(5) -.5745(16) .4366(15) .2440(13) .053(3)
 F(6) -.4550(15) .3959(13) .2285(11) .041(3)
 C(1S) .3402(13) .4773(11) .4449(10) .068(4)
 C(2S) .3523(10) .3750(12) .4419(8) .047(3)
 N(1S) .3592(9) .2908(10) .4453(8) .060(3)
 H(2A) .1667 .0870 .3138 ?
 H(2B) .0558 .0882 .3700 ?
 H(3A) .0237 .2544 .3416 ?
 H(3B) .1636 .2378 .3835 ?
 H(5A) .2860 .1790 .2735 ?
 H(5B) .3346 .2952 .2524 ?
 H(6A) .2839 .2746 .1051 ?
 H(6B) .3546 .1689 .1450 ?
 H(8A) .2337 .0413 .2130 ?
 H(8B) .2153 -.0302 .1205 ?
 H(9A) .0194 -.0290 .1131 ?
 H(9B) .0816 -.0675 .2148 ?
 H(12A) -.4599 .2147 -.1278 ?
 H(12B) -.3368 .1477 -.1131 ?
 H(13A) -.3296 .2499 -.2275 ?
 H(13B) -.3765 .3506 -.1762 ?
 H(15A) -.2254 .4730 -.2025 ?
 H(15B) -.1122 .4830 -.1198 ?
 H(16A) -.2568 .5795 -.0873 ?
 H(16B) -.3496 .4817 -.1058 ?
 H(18A) -.4097 .5059 .0446 ?
 H(18B) -.3488 .4197 .1193 ?
 H(19A) -.4988 .3466 .0325 ?
 H(19B) -.4532 .3857 -.0603 ?
 H(1SA) .3491 .5028 .3827 ?
 H(1SB) .3954 .5168 .4922 ?
 H(1SC) .2569 .4885 .4544 ?