#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001779
loop_
_publ_author_name
'Cowie, J.'
'Donohoe, D. J.'
'Douek, N. L.'
'Welch, A. J.'
_publ_section_title
;
 Structures of [HNEt₃]⁺ and [Me₃NCH₂C₆H₅]⁺ salts of
 [7,8-Ph₂-7,8-nido-C₂B₉H₁₀]^{--^}
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              710
_journal_page_last               714
_journal_paper_doi               10.1107/S0108270192012137
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H20 B9,C10 H16 N1'
_chemical_formula_sum            'C24 H36 B9 N'
_chemical_formula_weight         435.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.59(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.751(4)
_cell_length_b                   21.662(4)
_cell_length_c                   11.975(3)
_cell_volume                     2672.7(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.053
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             928
_cod_data_source_file            mu1027.cif
_cod_data_source_block           mu1027_structure_2_of_2
_cod_original_cell_volume        2672.5
_cod_original_formula_sum        'C24 H36 B9 N1'
_cod_database_code               2001779
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
B(1) .5435(3) -.68272(14) -.3046(2) .0367(15)
B(2) .5417(3) -.60240(13) -.2774(2) .0343(14)
B(3) .3969(3) -.63991(14) -.3505(3) .0424(17)
B(4) .3966(3) -.71428(12) -.2889(2) .0342(14)
B(5) .5401(2) -.72280(13) -.1742(2) .0343(14)
B(6) .6334(3) -.65163(13) -.1667(2) .0356(15)
C(7) .4044(2) -.59031(10) -.23629(18) .0277(12)
C(8) .3236(2) -.65294(10) -.24159(18) .0276(12)
B(9) .3967(2) -.70195(12) -.1409(2) .0324(14)
B(10) .5498(2) -.66878(13) -.0613(2) .0327(14)
B(11) .5395(3) -.5920(3) -.1299(2) .0334(14)
C(71) .3266(2) -.53165(10) -.26517(19) .0316(12)
C(72) .2476(3) -.51717(12) -.3765(2) .0436(15)
C(73) .1721(3) -.46427(14) -.3961(3) .0516(17)
C(74) .1727(3) -.42440(13) -.3068(3) .0526(18)
C(75) .2517(3) -.43740(13) -.1963(3) .0469(16)
C(76) .3264(2) -.49036(11) -.1760(2) .0367(14)
C(81) .1789(2) -.64790(10) -.27410(18) .0278(11)
C(82) .0989(2) -.66809(11) -.3809(2) .0363(13)
C(83) -.0353(2) -.66437(12) -.4056(2) .0414(15)
C(84) -.0915(2) -.64015(13) -.3252(3) .0474(16)
C(85) -.0131(2) -.61965(12) -.2189(2) .0434(15)
C(86) .1205(2) -.62343(11) -.1934(2) .0350(13)
N -.02785(17) -.82683(9) -.18356(16) .0327(11)
C(1) .0961(3) -.79193(14) -.1679(3) .0498(17)
C(2) -.1174(3) -.78885(13) -.1359(2) .0422(15)
C(3) .0022(3) -.88648(12) -.1181(3) .0426(15)
C(4) -.0872(3) -.83870(13) -.3139(2) .0411(15)
C(41) -.2115(2) -.87444(12) -.3424(2) .0402(14)
C(42) -.3309(3) -.84562(15) -.3620(3) .0512(17)
C(43) -.4436(3) -.87970(18) -.3839(3) .066(2)
C(44) -.4363(3) -.9426(2) -.3873(4) .082(3)
C(45) -.3207(3) -.97157(17) -.3727(4) .079(3)
C(46) -.2090(3) -.93769(14) -.3493(3) .0571(19)
H(1) .591(3) -.7027(13) -.367(2) ?
H(2) .583(3) -.5617(13) -.325(2) ?
H(3) .341(3) -.6276(13) -.440(3) ?
H(4) .346(3) -.7528(14) -.338(2) ?
H(5) .586(3) -.7686(14) -.153(2) ?
H(6) .738(3) -.6545(13) -.143(2) ?
H(9) .343(3) -.7404(13) -.101(2) ?
H(10) .608(3) -.6794(13) .031(2) ?
H(10B) .45904 -.64063 -.05947 ?
H(11) .577(3) -.5477(14) -.087(2) ?
H(72) .252(3) -.5450(14) -.439(3) ?
H(73) .121(3) -.4536(14) -.469(3) ?
H(74) .121(3) -.3916(14) -.325(3) ?
H(75) .257(3) -.4097(14) -.132(3) ?
H(76) .379(3) -.4995(13) -.095(3) ?
H(82) .133(3) -.6859(13) -.442(3) ?
H(83) -.084(3) -.6836(13) -.478(3) ?
H(84) -.189(3) -.6372(13) -.345(2) ?
H(85) -.058(3) -.6006(13) -.160(3) ?
H(86) .169(3) -.6089(13) -.115(3) ?
H(12) .133(3) -.7881(12) -.073(3) ?
H(13) .154(3) -.8195(14) -.201(3) ?
H(14) .072(3) -.7515(15) -.206(2) ?
H(22) -.072(3) -.7855(12) -.049(3) ?
H(23) -.139(3) -.7516(15) -.181(2) ?
H(24) -.195(3) -.8134(14) -.150(2) ?
H(32) .060(3) -.9157(13) -.148(3) ?
H(33) .039(3) -.8796(13) -.038(3) ?
H(34) -.075(3) -.9120(14) -.121(3) ?
H(42) -.331(3) -.8029(15) -.364(3) ?
H(43) -.527(3) -.8618(14) -.398(3) ?
H(44) -.493(3) -.9624(15) -.396(3) ?
H(45) -.314(3) -1.0195(14) -.379(2) ?
H(46) -.140(3) -.9539(14) -.341(3) ?
H(47) -.013(3) -.8593(13) -.338(2) ?
H(48) -.096(3) -.7950(14) -.348(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
B(2) B(1) B(3) 59.25(16)
B(2) B(1) B(6) 59.46(15)
B(3) B(1) B(4) 59.80(16)
B(4) B(1) B(5) 58.92(15)
B(5) B(1) B(6) 61.28(15)
B(1) B(2) B(3) 60.49(16)
B(1) B(2) B(6) 60.79(16)
B(3) B(2) C(7) 59.75(15)
B(6) B(2) B(11) 59.76(15)
C(7) B(2) B(11) 55.83(14)
B(1) B(3) B(2) 60.26(16)
B(1) B(3) B(4) 60.21(16)
B(2) B(3) C(7) 58.72(15)
B(4) B(3) C(8) 58.82(15)
C(7) B(3) C(8) 55.32(14)
B(1) B(4) B(3) 59.99(16)
B(1) B(4) B(5) 61.00(15)
B(3) B(4) C(8) 59.33(15)
B(5) B(4) B(9) 59.37(15)
C(8) B(4) B(9) 55.26(14)
B(1) B(5) B(4) 60.08(15)
B(1) B(5) B(6) 59.20(15)
B(4) B(5) B(9) 61.28(15)
B(6) B(5) B(10) 59.49(15)
B(9) B(5) B(10) 61.37(15)
B(1) B(6) B(2) 59.75(15)
C(7) C(8) C(81) 117.40(18)
B(9) C(8) C(81) 119.05(18)
B(4) B(9) B(5) 59.35(15)
B(4) B(9) C(8) 60.10(14)
B(5) B(9) B(10) 59.60(15)
B(5) B(10) B(6) 61.88(15)
B(5) B(10) B(9) 59.03(15)
B(6) B(10) B(11) 58.39(15)
B(2) B(11) B(6) 59.51(15)
B(2) B(11) C(7) 59.52(14)
B(6) B(11) B(10) 59.15(15)
C(7) C(71) C(72) 123.71(21)
C(7) C(71) C(76) 119.18(20)
C(72) C(71) C(76) 117.02(22)
C(71) C(72) C(73) 121.00(25)
C(72) C(73) C(74) 121.0(3)
C(73) C(74) C(75) 118.9(3)
C(74) C(75) C(76) 120.4(3)
C(71) C(76) C(75) 121.69(23)
C(8) C(81) C(82) 122.65(20)
C(8) C(81) C(86) 119.11(20)
C(82) C(81) C(86) 118.22(21)
C(81) C(82) C(83) 120.59(22)
C(82) C(83) C(84) 120.60(24)
C(83) C(84) C(85) 119.4(3)
C(84) C(85) C(86) 120.39(25)
B(1) B(6) B(5) 59.52(15)
B(2) B(6) B(11) 60.73(15)
B(5) B(6) B(10) 58.63(15)
B(10) B(6) B(11) 62.47(15)
B(2) C(7) B(3) 61.53(16)
B(2) C(7) B(11) 64.65(15)
B(2) C(7) C(71) 122.25(18)
B(3) C(7) C(8) 62.52)15)
B(3) C(7) C(71) 116.54(19)
C(8) C(7) C(71) 116.47(18)
B(11) C(7) C(71) 120.62(19)
B(3) C(8) B(4) 61.85(15)
B(3) C(8) C(7) 62.16(15)
B(3) C(8) C(81) 117.13(19)
B(4) C(8) B(9) 64.64(15)
B(4) C(8) C(81) 120.61(18)
C(81) C(86) C(85) 120.83(22)
C(1) N C(2) 108.75(20)
C(1) N C(3) 108.60(20)
C(1) N C(4) 108.02(19)
C(2) N C(3) 109.90(19)
C(2) N C(4) 110.80(19)
C(3) N C(4) 110.70(19)
N C(4) C(41) 113.89(21)
C(4) C(41) C(42) 121.96(24)
C(4) C(41) C(46) 119.86(24)
C(42) C(41) C(46) 118.2(3)
C(41) C(42) C(43) 120.8(3)
C(42) C(43) C(44) 119.0(3)
C(43) C(44) C(45) 121.0(4)
C(44) C(45) C(46) 119.8(4)
C(41) C(46) C(45) 121.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B(1) B(2) 1.771(4)
B(1) B(3) 1.775(4)
B(1) B(4) 1.779(4)
B(1) B(5) 1.795(4)
B(1) B(6) 1.789(4)
B(1) H(1) 1.11(3)
B(2) B(3) 1.753(4)
B(2) B(6) 1.765(4)
B(2) C(7) 1.704(4)
B(2) B(11) 1.787(4)
B(2) H(2) 1.20(3)
B(3) B(4) 1.772(4)
B(3) C(7) 1.722(4)
B(3) C(8) 1.728(4)
B(3) H(3) 1.11(3)
B(4) B(5) 1.758(4)
B(4) C(8) 1.719(3)
B(4) B(9) 1.792(4)
B(4) H(4) 1.08(3)
B(5) B(6) 1.827(4)
B(5) B(9) 1.758(4)
B(5) B(10) 1.768(4)
B(5) H(5) 1.10(3)
B(6) B(10) 1.784(4)
B(6) B(11) 1.770(4)
B(6) H(6) 1.08(3)
C(7) C(8) 1.602(3)
C(7) B(11) 1.636(3)
C(7) C(71) 1.506(3)
C(8) B(9) 1.630(3)
C(8) C(81) 1.497(3)
B(9) B(10) 1.800(4)
B(9) H(9) 1.18(3)
B(10) B(11) 1.843(4)
B(10) H(10) 1.13(3)
B(10) H(10B) 1.156(3)
B(11) H(11) 1.11(3)
C(71) C(72) 1.396(4)
C(71) C(76) 1.393(3)
C(72) C(73) 1.385(4)
C(72) H(72) .97(3)
C(73) C(74) 1.373(4)
C(73) H(73) .92(3)
C(74) C(75) 1.381(4)
C(74) H(74) .89(3)
C(75) C(76) 1.381(4)
C(75) H(75) .96(3)
C(76) H(76) .99(3)
C(81) C(82) 1.391(3)
C(81) C(86) 1.398(3)
C(82) C(83) 1.390(4)
C(82) H(82) .98(3)
C(83) C(84) 1.378(4)
C(83) H(83) .97(3)
C(84) C(85) 1.383(4)
C(84) H(84) 1.00(3)
C(85) C(86) 1.383(4)
C(85) H(85) 1.04(3)
C(86) H(86) .99(3)
N C(1) 1.497(4)
N C(2) 1.498(3)
N C(3) 1.497(3)
N C(4) 1.529(3)
C(1) H(12) 1.10(3)
C(1) H(13) 1.02(3)
C(1) H(14) .98(3)
C(2) H(22) 1.02(3)
C(2) H(23) .96(3)
C(2) H(24) .96(3)
C(3) H(32) 1.02(3)
C(3) H(33) .94(3)
C(3) H(34) .99(3)
C(4) C(41) 1.497(4)
C(4) H(47) 1.02(3)
C(4) H(48) 1.03(3)
C(41) C(42) 1.386(4)
C(41) C(46) 1.373(4)
C(42) C(43) 1.378(5)
C(42) H(42) .93(3)
C(43) C(44) 1.366(5)
C(43) H(43) .94(3)
C(44) C(45) 1.358(6)
C(44) H(44) .73(3)
C(45) C(46) 1.365(5)
C(45) H(45) 1.04(3)
C(46) H(46) .80(3)
