#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051441.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051441
loop_
_publ_author_name
'Toshihiro Murafuji'
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              683
_journal_page_last               685
_journal_paper_doi               10.1039/a902282a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C21 H26 B N O, C9 H9'
_chemical_formula_sum            'C30 H35 B N O'
_chemical_formula_weight         436.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.21(3)
_cell_angle_beta                 95.90(4)
_cell_angle_gamma                108.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.622(4)
_cell_length_b                   15.155(5)
_cell_length_c                   9.522(3)
_cell_measurement_temperature    153.2
_cell_volume                     1272.9(9)
_diffrn_ambient_temperature      153.2
_exptl_crystal_density_diffrn    1.139
_cod_database_code               7051441
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 1.6605(1) 0.71185(9) 0.8372(1) 0.0315(4) Uani 1.00 d . . .
N(1) N 0.8348(2) 0.2863(1) 0.4311(2) 0.0345(5) Uani 1.00 d . . .
C(1) C 1.8555(2) 0.8215(1) 0.7495(2) 0.0289(5) Uani 1.00 d . . .
C(2) C 1.9748(2) 0.8866(1) 0.7097(2) 0.0344(6) Uani 1.00 d . . .
C(3) C 1.9777(2) 0.8873(2) 0.5638(2) 0.0374(6) Uani 1.00 d . . .
C(4) C 1.8624(2) 0.8249(2) 0.4546(2) 0.0374(6) Uani 1.00 d . . .
C(5) C 1.7420(2) 0.7599(2) 0.4895(2) 0.0331(6) Uani 1.00 d . . .
C(6) C 1.7412(2) 0.7587(1) 0.6359(2) 0.0278(5) Uani 1.00 d . . .
C(7) C 1.6290(2) 0.6957(1) 0.6971(2) 0.0281(5) Uani 1.00 d . . .
C(8) C 1.4959(2) 0.6229(1) 0.6165(2) 0.0300(5) Uani 1.00 d . . .
C(9) C 1.3921(2) 0.5691(1) 0.6823(2) 0.0281(5) Uani 1.00 d . . .
C(10) C 1.2520(2) 0.4965(1) 0.6147(2) 0.0264(5) Uani 1.00 d . . .
C(11) C 1.1976(2) 0.4724(1) 0.4639(2) 0.0290(5) Uani 1.00 d . . .
C(12) C 1.0619(2) 0.4037(1) 0.4031(2) 0.0293(5) Uani 1.00 d . . .
C(13) C 0.9702(2) 0.3538(1) 0.4903(2) 0.0279(5) Uani 1.00 d . . .
C(14) C 1.0247(2) 0.3776(1) 0.6412(2) 0.0316(5) Uani 1.00 d . . .
C(15) C 1.1603(2) 0.4470(1) 0.7002(2) 0.0302(5) Uani 1.00 d . . .
C(16) C 0.7848(3) 0.2560(2) 0.2744(2) 0.0414(6) Uani 1.00 d . . .
C(17) C 0.7387(3) 0.2391(2) 0.5225(3) 0.0479(7) Uani 1.00 d . . .
C(18) C 1.9189(2) 0.7603(2) 0.9964(2) 0.0349(6) Uani 1.00 d . . .
C(19) C 2.0635(3) 0.8380(2) 1.0820(3) 0.0420(6) Uani 1.00 d . . .
C(20) C 1.7714(2) 0.8852(2) 1.0013(2) 0.0354(6) Uani 1.00 d . . .
C(21) C 1.6357(3) 0.9060(2) 0.9388(3) 0.0507(8) Uani 1.00 d . . .
C(22) C 1.3460(3) 0.6994(2) 1.0840(2) 0.0420(7) Uani 1.00 d . . .
C(23) C 1.4768(3) 0.6810(2) 1.1145(2) 0.0450(7) Uani 1.00 d . . .
C(24) C 1.4714(3) 0.5925(2) 1.1355(2) 0.0435(7) Uani 1.00 d . . .
C(25) C 1.3359(3) 0.5220(2) 1.1271(2) 0.0405(6) Uani 1.00 d . . .
C(26) C 1.2059(3) 0.5410(2) 1.0977(2) 0.0397(6) Uani 1.00 d . . .
C(27) C 1.2111(3) 0.6296(2) 1.0753(2) 0.0399(6) Uani 1.00 d . . .
C(28) C 0.4228(3) 0.0455(2) 0.5856(3) 0.0474(7) Uani 1.00 d . . .
C(29) C 0.3797(3) 0.0193(2) 0.4368(3) 0.0454(7) Uani 1.00 d . . .
C(30) C 0.4564(3) -0.0261(2) 0.3501(3) 0.0468(7) Uani 1.00 d . . .
B(1) B 1.8128(2) 0.8004(2) 0.9023(2) 0.0302(6) Uani 1.00 d . . .
H(1) H 2.055(2) 0.933(1) 0.784(2) 0.041(6) Uiso 1.00 calc . . .
H(2) H 2.066(2) 0.935(2) 0.539(2) 0.043(6) Uiso 1.00 calc . . .
H(3) H 1.868(2) 0.830(1) 0.359(2) 0.038(6) Uiso 1.00 calc . . .
H(4) H 1.662(2) 0.714(2) 0.411(2) 0.043(6) Uiso 1.00 calc . . .
H(5) H 1.482(2) 0.615(1) 0.511(2) 0.035(6) Uiso 1.00 calc . . .
H(6) H 1.418(2) 0.582(1) 0.790(2) 0.034(5) Uiso 1.00 calc . . .
H(7) H 1.256(2) 0.509(1) 0.400(2) 0.036(5) Uiso 1.00 calc . . .
H(8) H 1.025(2) 0.388(1) 0.296(2) 0.036(6) Uiso 1.00 calc . . .
H(9) H 0.968(2) 0.344(1) 0.701(2) 0.036(6) Uiso 1.00 calc . . .
H(10) H 1.194(2) 0.463(1) 0.807(2) 0.035(5) Uiso 1.00 calc . . .
H(11) H 0.690(3) 0.200(2) 0.252(3) 0.071(8) Uiso 1.00 calc . . .
H(12) H 0.772(3) 0.307(2) 0.231(3) 0.060(7) Uiso 1.00 calc . . .
H(13) H 0.850(3) 0.232(2) 0.217(3) 0.071(8) Uiso 1.00 calc . . .
H(14) H 0.722(3) 0.292(2) 0.605(3) 0.078(9) Uiso 1.00 calc . . .
H(15) H 0.644(3) 0.196(2) 0.465(3) 0.076(9) Uiso 1.00 calc . . .
H(16) H 0.787(3) 0.199(2) 0.572(3) 0.075(9) Uiso 1.00 calc . . .
H(17) H 1.862(2) 0.728(2) 1.069(2) 0.048(6) Uiso 1.00 calc . . .
H(18) H 1.943(2) 0.705(2) 0.928(2) 0.052(6) Uiso 1.00 calc . . .
H(19) H 2.133(3) 0.814(2) 1.147(2) 0.053(7) Uiso 1.00 calc . . .
H(20) H 2.124(3) 0.868(2) 1.013(2) 0.054(7) Uiso 1.00 calc . . .
H(21) H 2.041(3) 0.889(2) 1.149(3) 0.065(8) Uiso 1.00 calc . . .
H(22) H 1.756(2) 0.873(2) 1.106(2) 0.051(6) Uiso 1.00 calc . . .
H(23) H 1.858(2) 0.943(2) 1.016(2) 0.041(6) Uiso 1.00 calc . . .
H(24) H 1.618(3) 0.968(2) 1.007(3) 0.070(8) Uiso 1.00 calc . . .
H(25) H 1.645(3) 0.919(2) 0.842(3) 0.076(9) Uiso 1.00 calc . . .
H(26) H 1.539(3) 0.848(2) 0.930(3) 0.068(8) Uiso 1.00 calc . . .
H(27) H 1.347(3) 0.762(2) 1.068(3) 0.068(8) Uiso 1.00 calc . . .
H(28) H 1.568(3) 0.729(2) 1.115(3) 0.062(8) Uiso 1.00 calc . . .
H(29) H 1.566(3) 0.577(2) 1.156(3) 0.065(7) Uiso 1.00 calc . . .
H(30) H 1.331(3) 0.457(2) 1.143(2) 0.060(7) Uiso 1.00 calc . . .
H(31) H 1.109(3) 0.491(2) 1.094(2) 0.052(7) Uiso 1.00 calc . . .
H(32) H 1.118(3) 0.645(2) 1.056(2) 0.049(6) Uiso 1.00 calc . . .
H(33) H 0.369(3) 0.081(2) 0.649(3) 0.064(8) Uiso 1.00 calc . . .
H(34) H 0.295(3) 0.033(2) 0.391(3) 0.066(8) Uiso 1.00 calc . . .
H(35) H 0.424(3) -0.046(2) 0.242(3) 0.072(8) Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(7) 1.294(2) 1_555 1_555 yes
O(1) B(1) 1.608(2) 1_555 1_555 yes
N(1) C(13) 1.359(2) 1_555 1_555 yes
N(1) C(16) 1.455(3) 1_555 1_555 yes
N(1) C(17) 1.455(3) 1_555 1_555 yes
C(1) C(2) 1.398(3) 1_555 1_555 yes
C(1) C(6) 1.408(3) 1_555 1_555 yes
C(1) B(1) 1.616(3) 1_555 1_555 yes
C(2) C(3) 1.395(3) 1_555 1_555 yes
C(3) C(4) 1.388(3) 1_555 1_555 yes
C(4) C(5) 1.383(3) 1_555 1_555 yes
C(5) C(6) 1.398(3) 1_555 1_555 yes
C(6) C(7) 1.455(3) 1_555 1_555 yes
C(7) C(8) 1.424(3) 1_555 1_555 yes
C(8) C(9) 1.367(3) 1_555 1_555 yes
C(9) C(10) 1.434(3) 1_555 1_555 yes
C(10) C(11) 1.411(3) 1_555 1_555 yes
C(10) C(15) 1.405(3) 1_555 1_555 yes
C(11) C(12) 1.372(3) 1_555 1_555 yes
C(12) C(13) 1.420(3) 1_555 1_555 yes
C(13) C(14) 1.412(3) 1_555 1_555 yes
C(14) C(15) 1.372(3) 1_555 1_555 yes
C(18) C(19) 1.533(3) 1_555 1_555 yes
C(18) B(1) 1.622(3) 1_555 1_555 yes
C(20) C(21) 1.526(3) 1_555 1_555 yes
C(20) B(1) 1.621(3) 1_555 1_555 yes
C(22) C(23) 1.387(3) 1_555 1_555 yes
C(22) C(27) 1.375(3) 1_555 1_555 yes
C(23) C(24) 1.380(3) 1_555 1_555 yes
C(24) C(25) 1.385(3) 1_555 1_555 yes
C(25) C(26) 1.383(3) 1_555 1_555 yes
C(26) C(27) 1.386(3) 1_555 1_555 yes
C(28) C(29) 1.376(3) 1_555 1_555 yes
C(28) C(30) 1.397(3) 1_555 2_656 yes
C(29) C(30) 1.386(3) 1_555 1_555 yes
