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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001890.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_2001890
loop_
_publ_author_name
'Bryant, Jnr, G. L.'
'King, Jnr, J. A.'
_publ_section_title
;
 Structure of two polymorphic acylpyridinium salts
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              551
_journal_page_last               554
_journal_paper_doi               10.1107/S0108270192007583
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C33 H30 B N O2'
_chemical_formula_weight         471.4
_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                 96.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.723(4)
_cell_length_b                   9.827(3)
_cell_length_c                   19.328(7)
_cell_volume                     2589.4(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1000
_cod_data_source_file            st1001.cif
_cod_data_source_block           st1001_structure_1_of_2
_cod_original_cell_volume        2589.3
_cod_original_formula_sum        'C33 H30 B1 N1 O2'
_cod_database_code               2001890
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
N(1) .31600(10) .2941(2) .02520(10) .0210(10)
C(1) .2698(2) .3949(3) -.01310(10) .0220(10)
C(2) .2246(2) .4996(3) .01870(10) .0230(10)
C(3) .2273(2) .4956(3) .09110(10) .0240(10)
C(4) .2739(2) .3900(3) .12930(10) .0240(10)
C(5) .3181(2) .2892(3) .09550(10) .0230(10)
C(6) .1738(2) .6117(3) -.02410(10) .0390(10)
C(7) .3646(2) .1817(3) -.00750(10) .0240(10)
O(1) .38850(10) .0810(2) .02410(10) .0310(10)
O(2) .37610(10) .2158(2) -.07150(10) .0310(10)
C(8) .4155(2) .1065(3) -.1118(2) .0440(10)
B(1) .0146(2) .2790(3) -.20060(10) .0190(10)
C(9) .0314(2) .1999(3) -.27340(10) .0200(10)
C(10) .0086(2) .0610(3) -.28310(10) .0260(10)
C(11) .0158(2) -.0062(3) -.3456(2) .0330(10)
C(12) .0463(2) .0633(3) -.40170(10) .0340(10)
C(13) .0683(2) .2003(3) -.39470(10) .0310(10)
C(14) .0610(2) .2659(3) -.33150(10) .0250(10)
C(15) -.1054(2) .2758(2) -.20010(10) .0180(10)
C(16) -.1688(2) .3570(3) -.24520(10) .0210(10)
C(17) -.2708(2) .3488(3) -.24960(10) .0240(10)
C(18) -.3142(2) .2562(3) -.20810(10) .0260(10)
C(19) -.2545(2) .1736(3) -.16290(10) .0250(10)
C(20) -.1525(2) .1832(3) -.15950(10) .0220(10)
C(21) .0610(2) .4330(3) -.19940(10) .0190(10)
C(22) .1626(2) .4478(3) -.20570(10) .0230(10)
C(23) .2087(2) .5732(3) -.20640(10) .0280(10)
C(24) .1554(2) .6923(3) -.19960(10) .0280(10)
C(25) .0571(2) .6827(3) -.19120(10) .0260(10)
C(26) .0118(2) .5554(3) -.19110(10) .0220(10)
C(27) .0659(2) .2014(3) -.13020(10) .0220(10)
C(28) .0468(2) .2503(3) -.06470(10) .0300(10)
C(29) .0811(2) .1863(3) -.00270(10) .0410(10)
C(30) .1379(2) .0703(4) -.0038(2) .0450(10)
C(31) .1611(2) .0213(3) -.0666(2) .0440(10)
C(32) .1255(2) .0860(3) -.1289(2) .0330(10)
H(1A) .2679 .3956 -.0629 .080
H(3A) .1958 .5672 .1140 .080
H(4A) .2750 .3895 .1790 .080
H(5A) .3499 .2154 .1217 .080
H(6A) .1463 .6752 .0061 .080
H(6B) .2205 .6576 -.0492 .080
H(6C) .1224 .5744 -.0565 .080
H(8A) .4212 .1395 -.1579 .080
H(8B) .4793 .0818 -.0897 .080
H(8C) .3734 .0282 -.1146 .080
H(10A) -.0168 .0115 -.2463 .080
H(11A) .0051 -.1027 -.3485 .080
H(12A) .0494 .0168 -.4450 .080
H(13A) .0875 .2504 -.4336 .080
H(14A) .0792 .3601 -.3277 .080
H(16A) -.1396 .4233 -.2730 .080
H(17A) -.3110 .4070 -.2810 .080
H(18A) -.3842 .2471 -.2119 .080
H(19A) -.2841 .1107 -.1335 .080
H(20A) -.1125 .1248 -.1281 .080
H(22A) .2008 .3661 -.2064 .080
H(23A) .2771 .5774 -.2125 .080
H(24A) .1876 .7790 -.2002 .080
H(25A) .0201 .7645 -.1867 .080
H(26A) -.0565 .5517 -.1846 .080
H(28A) .0135 .3359 -.0629 .080
H(29A) .0613 .2178 .0406 .080
H(30A) .1649 .0280 .0389 .080
H(31A) .2001 -.0595 -.0680 .080
H(32A) .1467 .0514 -.1711 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) N(1) C(5) 122.0(2)
C(5) N(1) C(7) 116.4(2)
C(1) C(2) C(3) 117.6(2)
C(3) C(2) C(6) 122.1(2)
C(3) C(4) C(5) 119.5(2)
N(1) C(7) O(1) 121.1(2)
O(1) C(7) O(2) 130.0(3)
C(9) B(1) C(15) 103.5(2)
C(15) B(1) C(21) 113.8(2)
C(15) B(1) C(27) 108.7(2)
B(1) C(9) C(10) 121.4(2)
C(10) C(9) C(14) 115.0(2)
C(10) C(11) C(12) 120.2(3)
C(12) C(13) C(14) 119.9(3)
B(1) C(15) C(16) 122.2(2)
C(16) C(15) C(20) 115.0(2)
C(16) C(17) C(18) 119.6(2)
C(18) C(19) C(20) 120.3(2)
B(1) C(21) C(22) 118.5(2)
C(22) C(21) C(26) 114.5(2)
C(22) C(23) C(24) 120.0(2)
C(24) C(25) C(26) 120.2(2)
B(1) C(27) C(28) 118.7(2)
C(28) C(27) C(32) 115.5(2)
C(28) C(29) C(30) 119.9(3)
C(30) C(31) C(32) 120.5(3)
C(1) N(1) C(7) 121.5(2)
N(1) C(1) C(2) 120.6(2)
C(1) C(2) C(6) 120.3(2)
C(2) C(3) C(4) 120.8(2)
N(1) C(5) C(4) 119.5(2)
N(1) C(7) O(2) 108.9(2)
C(7) O(2) C(8) 114.0(2)
C(9) B(1) C(21) 110.8(2)
C(9) B(1) C(27) 113.5(2)
C(21) B(1) C(27) 106.6(2)
B(1) C(9) C(14) 123.3(2)
C(9) C(10) C(11) 122.7(2)
C(11) C(12) C(13) 119.1(3)
C(9) C(14) C(13) 123.1(2)
B(1) C(15) C(20) 122.5(2)
C(15) C(16) C(17) 123.4(2)
C(17) C(18) C(19) 119.0(2)
C(15) C(20) C(19) 122.6(2)
B(1) C(21) C(26) 127.1(2)
C(21) C(22) C(23) 123.0(2)
C(23) C(24) C(25) 118.9(3)
C(21) C(26) C(25) 123.3(2)
B(1) C(27) C(32) 125.8(2)
C(27) C(28) C(29) 122.8(3)
C(29) C(30) C(31) 119.3(3)
C(27) C(32) C(31) 122.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(1) 1.350(3)
N(1) C(7) 1.470(3)
C(2) C(3) 1.397(3)
C(3) C(4) 1.386(4)
C(7) O(1) 1.188(3)
O(2) C(8) 1.468(4)
B(1) C(15) 1.648(4)
B(1) C(27) 1.646(4)
C(9) C(14) 1.397(4)
C(11) C(12) 1.386(4)
C(13) C(14) 1.395(4)
C(15) C(20) 1.406(3)
C(17) C(18) 1.391(4)
C(19) C(20) 1.398(3)
C(21) C(26) 1.398(4)
C(23) C(24) 1.394(4)
C(25) C(26) 1.397(4)
C(27) C(32) 1.397(4)
C(29) C(30) 1.382(5)
C(31) C(32) 1.400(4)
N(1) C(5) 1.356(3)
C(1) C(2) 1.381(4)
C(2) C(6) 1.501(4)
C(4) C(5) 1.366(4)
C(7) O(2) 1.309(3)
B(1) C(9) 1.647(4)
B(1) C(21) 1.642(4)
C(9) C(10) 1.407(4)
C(10) C(11) 1.390(4)
C(12) C(13) 1.383(4)
C(15) C(16) 1.406(3)
C(16) C(17) 1.396(3)
C(18) C(19) 1.388(3)
C(21) C(22) 1.420(3)
C(22) C(23) 1.386(4)
C(24) C(25) 1.381(4)
C(27) C(28) 1.406(4)
C(28) C(29) 1.387(4)
C(30) C(31) 1.376(5)
