
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_UYIGIU
_audit_creation_date 2016-10-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UYIGIU
_database_code_depnum_ccdc_archive 'CCDC 1478431'
_chemical_formula_sum 'C42 H15 B3 F18 O3'
_chemical_formula_moiety
;
C24 H15 F3,C18 B3 F15 O3
;
_journal_coden_Cambridge 644
_journal_volume 71
_journal_year 2016
_journal_page_first 1029
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"Wanli Nie"
"Guofeng Sun"
"Chong Tian"
"M.V.Borzov"
_chemical_name_systematic
;
1,3,5-tris(4-fluorophenyl)benzene 
2,4,6-tris(pentafluorophenyl)-1,3,5,2,4,6-trioxatriborinane
;
_chemical_name_common
;
1,3,5-tris(4-fluorophenyl)benzene tris(pentafluorophenyl)boroxine
;
_cell_volume   1750.755
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.787
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0361
_refine_ls_wR_factor_gt 0.0361
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/n'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 -1/2+x,-y,-1/2+z
_cell_length_a 7.2452(2)
_cell_length_b 12.0003(3)
_cell_length_c 20.2955(4)
_cell_angle_alpha 90
_cell_angle_beta 97.1777(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.25000 0.42214(19) 0.25000
C2 C 0.3193(2) 0.48148(14) 0.30703(8)
H1 H 0.36860 0.44180 0.34580
C3 C 0.3177(2) 0.59787(14) 0.30822(8)
C4 C 0.25000 0.65443(19) 0.25000
H2 H 0.25000 0.73360 0.25000
C5 C 0.25000 0.29791(19) 0.25000
C6 C 0.2220(2) 0.23822(14) 0.30695(8)
H3 H 0.20260 0.27750 0.34610
C7 C 0.2221(2) 0.12261(14) 0.30750(8)
H4 H 0.20330 0.08250 0.34650
C8 C 0.25000 0.06760(19) 0.25000
C9 C 0.3856(2) 0.66218(13) 0.36939(8)
C10 C 0.4551(2) 0.77046(14) 0.36533(8)
H5 H 0.46290 0.80240 0.32290
C11 C 0.5128(2) 0.83208(14) 0.42195(8)
H6 H 0.55850 0.90580 0.41880
C12 C 0.5022(2) 0.78376(15) 0.48287(8)
C13 C 0.4348(2) 0.67747(14) 0.48953(8)
H7 H 0.42900 0.64610 0.53220
C14 C 0.3758(2) 0.61737(14) 0.43239(8)
H8 H 0.32780 0.54430 0.43620
F1 F 0.25000 -0.04563(11) 0.25000
F2 F 0.56336(15) 0.84223(9) 0.53845(5)
B1 B 0.25000 0.5667(2) 0.75000
C15 C 0.25000 0.6966(2) 0.75000
C16 C 0.2843(2) 0.75808(14) 0.69467(8)
C17 C 0.2864(2) 0.87257(15) 0.69406(9)
C18 C 0.25000 0.9298(2) 0.75000
F3 F 0.32099(14) 0.70488(8) 0.63955(5)
F4 F 0.32339(16) 0.92953(9) 0.64061(5)
F5 F 0.25000 1.04072(12) 0.75000
O1 O 0.25000 0.33744(13) 0.75000
B2 B 0.1841(2) 0.39522(16) 0.69320(9)
C19 C 0.1136(2) 0.33288(13) 0.62678(8)
C20 C 0.0374(2) 0.22636(14) 0.62457(8)
C21 C -0.0145(2) 0.16918(13) 0.56627(8)
C22 C 0.0097(2) 0.21874(14) 0.50647(8)
C23 C 0.0832(2) 0.32440(14) 0.50601(8)
C24 C 0.1331(2) 0.37964(13) 0.56509(8)
F6 F 0.00813(14) 0.17563(8) 0.68120(5)
F7 F -0.08773(14) 0.06684(8) 0.56684(5)
F8 F -0.03583(15) 0.16424(8) 0.44949(5)
F9 F 0.11074(14) 0.37189(8) 0.44800(4)
F10 F 0.20870(13) 0.48143(8) 0.56111(4)
O2 O 0.18407(16) 0.50928(9) 0.69349(5)
C2A C 0.1807(2) 0.48148(14) 0.19297(8)
H1A H 0.13140 0.44180 0.15420
C3A C 0.1823(2) 0.59787(14) 0.19178(8)
C6A C 0.2780(2) 0.23822(14) 0.19305(8)
H3A H 0.29740 0.27750 0.15390
C7A C 0.2779(2) 0.12261(14) 0.19250(8)
H4A H 0.29670 0.08250 0.15350
C9A C 0.1144(2) 0.66218(13) 0.13061(8)
C10A C 0.0449(2) 0.77046(14) 0.13467(8)
H5A H 0.03710 0.80240 0.17710
C11A C -0.0128(2) 0.83208(14) 0.07805(8)
H6A H -0.05850 0.90580 0.08120
C12A C -0.0022(2) 0.78376(15) 0.01713(8)
C13A C 0.0652(2) 0.67747(14) 0.01047(8)
H7A H 0.07100 0.64610 -0.03220
C14A C 0.1242(2) 0.61737(14) 0.06761(8)
H8A H 0.17220 0.54430 0.06380
F2A F -0.06336(15) 0.84223(9) -0.03845(5)
C16A C 0.2157(2) 0.75808(14) 0.80533(8)
C17A C 0.2136(2) 0.87257(15) 0.80594(9)
F3A F 0.17901(14) 0.70488(8) 0.86045(5)
F4A F 0.17661(16) 0.92953(9) 0.85939(5)
B2A B 0.3159(2) 0.39522(16) 0.80680(9)
C19A C 0.3864(2) 0.33288(13) 0.87322(8)
C20A C 0.4626(2) 0.22636(14) 0.87543(8)
C21A C 0.5145(2) 0.16918(13) 0.93373(8)
C22A C 0.4903(2) 0.21874(14) 0.99353(8)
C23A C 0.4168(2) 0.32440(14) 0.99399(8)
C24A C 0.3669(2) 0.37964(13) 0.93491(8)
F6A F 0.49187(14) 0.17563(8) 0.81880(5)
F7A F 0.58773(14) 0.06684(8) 0.93316(5)
F8A F 0.53583(15) 0.16424(8) 1.05051(5)
F9A F 0.38926(14) 0.37189(8) 1.05200(4)
F10A F 0.29130(13) 0.48143(8) 0.93889(4)
O2A O 0.31593(16) 0.50928(9) 0.80651(5)
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
C1 C2 1.398 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.397 1_555 1_555
C4 C3 1.397 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C1 1.491 1_555 1_555
C6 C5 1.396 1_555 1_555
H3 C6 0.949 1_555 1_555
C7 C6 1.387 1_555 1_555
H4 C7 0.951 1_555 1_555
C8 C7 1.377 1_555 1_555
C9 C3 1.492 1_555 1_555
C10 C9 1.400 1_555 1_555
H5 C10 0.951 1_555 1_555
C11 C10 1.386 1_555 1_555
H6 C11 0.950 1_555 1_555
C12 C11 1.376 1_555 1_555
C13 C12 1.378 1_555 1_555
H7 C13 0.950 1_555 1_555
C14 C9 1.397 1_555 1_555
H8 C14 0.950 1_555 1_555
F1 C8 1.359 1_555 1_555
F2 C12 1.355 1_555 1_555
B1 C15 1.559 1_555 1_555
C15 C16 1.392 1_555 1_555
C16 C17 1.374 1_555 1_555
C17 C18 1.380 1_555 1_555
C18 F5 1.331 1_555 1_555
F3 C16 1.343 1_555 1_555
F4 C17 1.337 1_555 1_555
O1 B2 1.378 1_555 1_555
B2 C19 1.570 1_555 1_555
C19 C20 1.391 1_555 1_555
C20 C21 1.379 1_555 1_555
C21 C22 1.382 1_555 1_555
C22 C23 1.376 1_555 1_555
C23 C24 1.378 1_555 1_555
C24 C19 1.395 1_555 1_555
F6 C20 1.341 1_555 1_555
F7 C21 1.338 1_555 1_555
F8 C22 1.334 1_555 1_555
F9 C23 1.345 1_555 1_555
F10 C24 1.345 1_555 1_555
O2 B1 1.372 1_555 1_555
C2A C1 1.398 1_555 1_555
H1A C2A 0.950 1_555 1_555
C3A C4 1.397 1_555 1_555
C6A C5 1.396 1_555 1_555
H3A C6A 0.949 1_555 1_555
C7A C8 1.377 1_555 1_555
H4A C7A 0.951 1_555 1_555
C9A C3A 1.492 1_555 1_555
C10A C9A 1.400 1_555 1_555
H5A C10A 0.951 1_555 1_555
C11A C10A 1.386 1_555 1_555
H6A C11A 0.950 1_555 1_555
C12A C11A 1.376 1_555 1_555
C13A C12A 1.378 1_555 1_555
H7A C13A 0.950 1_555 1_555
C14A C9A 1.397 1_555 1_555
H8A C14A 0.950 1_555 1_555
F2A C12A 1.355 1_555 1_555
C16A C15 1.392 1_555 1_555
C17A C18 1.380 1_555 1_555
F3A C16A 1.343 1_555 1_555
F4A C17A 1.337 1_555 1_555
B2A O1 1.378 1_555 1_555
C19A B2A 1.570 1_555 1_555
C20A C19A 1.391 1_555 1_555
C21A C20A 1.379 1_555 1_555
C22A C21A 1.382 1_555 1_555
C23A C22A 1.376 1_555 1_555
C24A C19A 1.395 1_555 1_555
F6A C20A 1.341 1_555 1_555
F7A C21A 1.338 1_555 1_555
F8A C22A 1.334 1_555 1_555
F9A C23A 1.345 1_555 1_555
F10A C24A 1.345 1_555 1_555
O2A B1 1.372 1_555 1_555
C13 C14 1.387 1_555 1_555
B2 O2 1.369 1_555 1_555
C2A C3A 1.397 1_555 1_555
C6A C7A 1.387 1_555 1_555
C13A C14A 1.387 1_555 1_555
C16A C17A 1.374 1_555 1_555
B2A O2A 1.369 1_555 1_555
C23A C24A 1.378 1_555 1_555
#END

data_CSD_CIF_FIPDOX
_audit_creation_date 1988-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIPDOX
_chemical_formula_sum 'C18 H15 B3 O3'
_chemical_formula_moiety
;
C18 H15 B3 O3
;
_journal_coden_Cambridge 179
_journal_volume 26
_journal_year 1987
_journal_page_first 245
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"R.Boese"
"M.Polk"
"D.Blaser"
_chemical_name_systematic
;
1,3,5-Triphenylcyclotriboroxane
;
_cell_volume   1619.927
_exptl_crystal_density_diffrn 1.29
_diffrn_ambient_temperature 123.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.061
_refine_ls_wR_factor_gt 0.061
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.691(1)
_cell_length_b 13.280(2)
_cell_length_c 11.583(3)
_cell_angle_alpha 90
_cell_angle_beta 99.92(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2553(2) 0.5034(1) -0.0306(2)
O2 O 0.1480(2) 0.4651(1) -0.2236(2)
O3 O 0.3227(2) 0.5789(2) -0.1967(2)
B1 B 0.3354(3) 0.5682(3) -0.0763(3)
B2 B 0.1588(3) 0.4543(3) -0.1030(3)
B3 B 0.2369(3) 0.5211(2) -0.2700(3)
C1 C 0.4650(3) 0.6120(2) 0.1263(2)
C2 C 0.5623(3) 0.6636(2) 0.1966(2)
C3 C 0.6363(3) 0.7312(2) 0.1488(3)
C4 C 0.6138(3) 0.7474(2) 0.0288(3)
C5 C 0.5176(3) 0.6951(2) -0.0424(3)
C6 C 0.4411(2) 0.6266(2) 0.0041(2)
C7 C 0.0875(3) 0.3589(2) 0.0669(3)
C8 C 0.0065(3) 0.2959(3) 0.1125(3)
C9 C -0.0991(3) 0.2577(2) 0.0412(3)
C10 C -0.1243(3) 0.2820(2) -0.0756(3)
C11 C -0.0424(2) 0.3456(2) -0.1218(2)
C12 C 0.0658(2) 0.3850(2) -0.0521(2)
C13 C 0.3384(2) 0.5637(2) -0.4500(2)
C14 C 0.3428(2) 0.5571(2) -0.5685(3)
C15 C 0.2527(3) 0.5038(2) -0.6429(2)
C16 C 0.1560(2) 0.4555(2) -0.5984(2)
C17 C 0.1517(3) 0.4604(2) -0.4798(2)
C18 C 0.2414(2) 0.5152(2) -0.4028(2)
H1 H 0.4085(24) 0.5664(21) 0.1607(24)
H2 H 0.5768(22) 0.6492(20) 0.2820(22)
H3 H 0.7058(22) 0.7686(20) 0.1937(21)
H4 H 0.6621(23) 0.7918(20) -0.0031(22)
H5 H 0.5049(21) 0.7037(21) -0.1307(22)
H6 H 0.1626(22) 0.3916(20) 0.1118(22)
H7 H 0.0257(21) 0.2791(20) 0.1960(22)
H8 H -0.1514(21) 0.2141(21) 0.0771(21)
H9 H -0.1983(22) 0.2554(20) -0.1294(22)
H10 H -0.0613(22) 0.3640(19) -0.2049(23)
H11 H 0.4021(23) 0.6035(19) -0.3955(22)
H12 H 0.4159(23) 0.5915(20) -0.5946(22)
H13 H 0.2533(22) 0.5006(21) -0.7307(22)
H14 H 0.0930(22) 0.4191(20) -0.6448(23)
H15 H 0.0889(24) 0.4217(22) -0.4502(23)
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
O1 B1 1.382 1_555 1_555
O2 B2 1.389 1_555 1_555
O3 B1 1.385 1_555 1_555
B1 C6 1.544 1_555 1_555
B2 O1 1.376 1_555 1_555
B3 O2 1.386 1_555 1_555
C1 C2 1.387 1_555 1_555
C2 C3 1.375 1_555 1_555
C3 C4 1.386 1_555 1_555
C4 C5 1.389 1_555 1_555
C5 C6 1.392 1_555 1_555
C6 C1 1.408 1_555 1_555
C7 C8 1.373 1_555 1_555
C8 C9 1.376 1_555 1_555
C9 C10 1.372 1_555 1_555
C10 C11 1.388 1_555 1_555
C11 C12 1.394 1_555 1_555
C12 B2 1.544 1_555 1_555
C13 C14 1.384 1_555 1_555
C14 C15 1.373 1_555 1_555
C15 C16 1.389 1_555 1_555
C16 C17 1.384 1_555 1_555
C17 C18 1.396 1_555 1_555
C18 B3 1.549 1_555 1_555
H1 C1 0.987 1_555 1_555
H2 C2 0.993 1_555 1_555
H3 C3 0.968 1_555 1_555
H4 C4 0.904 1_555 1_555
H5 C5 1.015 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C8 0.979 1_555 1_555
H8 C9 0.949 1_555 1_555
H9 C10 0.984 1_555 1_555
H10 C11 0.980 1_555 1_555
H11 C13 0.997 1_555 1_555
H12 C14 0.996 1_555 1_555
H13 C15 1.019 1_555 1_555
H14 C16 0.923 1_555 1_555
H15 C17 0.955 1_555 1_555
O3 B3 1.372 1_555 1_555
C7 C12 1.401 1_555 1_555
C13 C18 1.409 1_555 1_555
#END

data_CSD_CIF_FIPDOX01
_audit_creation_date 1988-05-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIPDOX01
_chemical_formula_sum 'C18 H15 B3 O3'
_chemical_formula_moiety
;
C18 H15 B3 O3
;
_journal_coeditor_code "IUCr A27407"
_journal_coden_Cambridge 591
_journal_volume 43
_journal_year 1987
_journal_page_first 1775
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"C.P.Brock"
"R.P.Minton"
"K.Niedenzu"
_chemical_name_systematic
;
Triphenylboroxin
;
_cell_volume   1683.912
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.23
_exptl_special_details
;
below 170 K crystals have undergone a phase transition

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.715(2)
_cell_length_b 13.652(3)
_cell_length_c 11.703(2)
_cell_angle_alpha 90
_cell_angle_beta 100.38(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2453(4) 0.5038(3) 0.0280(3)
O2 O 0.1767(3) 0.5748(3) 0.1916(4)
O3 O 0.3496(3) 0.4637(3) 0.2193(3)
B1 B 0.1645(7) 0.5663(5) 0.0727(7)
B2 B 0.2620(8) 0.5181(5) 0.2669(6)
B3 B 0.3405(7) 0.4529(5) 0.1003(7)
C1 C 0.0609(3) 0.6244(2) -0.0084(3)
C2 C 0.0424(3) 0.6120(2) -0.1291(3)
C3 C -0.0528(3) 0.6648(3) -0.2011(2)
C4 C -0.1295(3) 0.7300(2) -0.1524(3)
C5 C -0.1110(3) 0.7424(2) -0.0318(3)
C6 C -0.0158(3) 0.6896(3) 0.0402(2)
C7 C 0.2575(3) 0.5133(3) 0.3972(2)
C8 C 0.1635(3) 0.5642(2) 0.4417(3)
C9 C 0.1593(3) 0.5593(2) 0.5604(3)
C10 C 0.2492(4) 0.5036(3) 0.6347(2)
C11 C 0.3433(3) 0.4527(2) 0.5901(3)
C12 C 0.3475(3) 0.4575(2) 0.4714(3)
C13 C 0.4334(3) 0.3859(2) 0.0504(3)
C14 C 0.5369(3) 0.3434(2) 0.1237(2)
C15 C 0.6186(3) 0.2806(2) 0.0778(3)
C16 C 0.5968(3) 0.2602(2) -0.0414(3)
C17 C 0.4933(4) 0.3027(3) -0.1147(2)
C18 C 0.4116(3) 0.3656(2) -0.0688(3)
H1 H 0.0994(5) 0.5636(3) -0.1652(5)
H2 H -0.0666(5) 0.6555(4) -0.2907(2)
H3 H -0.2003(4) 0.7652(4) -0.2059(4)
H4 H -0.1680(5) 0.7908(3) 0.0043(5)
H5 H -0.0020(5) 0.6988(4) 0.1298(2)
H6 H 0.0967(4) 0.6056(3) 0.3866(4)
H7 H 0.0894(4) 0.5971(4) 0.5935(5)
H8 H 0.2461(6) 0.5000(4) 0.7229(2)
H9 H 0.4101(4) 0.4113(4) 0.6452(4)
H10 H 0.4174(4) 0.4197(4) 0.4383(5)
H11 H 0.5531(5) 0.3586(4) 0.2122(2)
H12 H 0.6955(3) 0.2490(4) 0.1322(4)
H13 H 0.6575(5) 0.2136(3) -0.0755(5)
H14 H 0.4771(6) 0.2876(4) -0.2032(2)
H15 H 0.3347(4) 0.3971(4) -0.1233(4)
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
O1 B1 1.384 1_555 1_555
O2 B1 1.379 1_555 1_555
O3 B2 1.390 1_555 1_555
B1 C1 1.544 1_555 1_555
B2 O2 1.386 1_555 1_555
B3 O1 1.389 1_555 1_555
C1 C2 1.401 1_555 1_555
C2 C3 1.400 1_555 1_555
C3 C4 1.400 1_555 1_555
C4 C5 1.400 1_555 1_555
C5 C6 1.400 1_555 1_555
C6 C1 1.400 1_555 1_555
C7 B2 1.536 1_555 1_555
C8 C7 1.399 1_555 1_555
C9 C8 1.400 1_555 1_555
C10 C9 1.400 1_555 1_555
C11 C10 1.401 1_555 1_555
C12 C7 1.401 1_555 1_555
C13 B3 1.542 1_555 1_555
C14 C13 1.400 1_555 1_555
C15 C14 1.400 1_555 1_555
C16 C15 1.400 1_555 1_555
C17 C16 1.400 1_555 1_555
C18 C13 1.400 1_555 1_555
H1 C2 1.040 1_555 1_555
H2 C3 1.040 1_555 1_555
H3 C4 1.014 1_555 1_555
H4 C5 1.040 1_555 1_555
H5 C6 1.040 1_555 1_555
H6 C8 1.040 1_555 1_555
H7 C9 1.040 1_555 1_555
H8 C10 1.040 1_555 1_555
H9 C11 1.040 1_555 1_555
H10 C12 1.040 1_555 1_555
H11 C14 1.040 1_555 1_555
H12 C15 1.040 1_555 1_555
H13 C16 1.039 1_555 1_555
H14 C17 1.039 1_555 1_555
H15 C18 1.040 1_555 1_555
O3 B3 1.386 1_555 1_555
C11 C12 1.399 1_555 1_555
C17 C18 1.401 1_555 1_555
#END

data_CSD_CIF_FIPDOX02
_audit_creation_date 2005-01-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIPDOX02
_database_code_depnum_ccdc_archive 'CCDC 243438'
_chemical_formula_sum 'C18 H15 B3 O3'
_chemical_formula_moiety
;
C18 H15 B3 O3
;
_journal_coden_Cambridge 1078
_journal_year 2004
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"M.Bolte"
_chemical_name_systematic
;
1,3,5-Triphenylcyclotriboroxane
;
_cell_volume   1638.480
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.264
_exptl_special_details
;
contribution from Institut fur Anorganische Chemie, J.-W.-Goethe-Universitat, 
Marie-Curie-Str. 11, D-60439 Frankfurt/Main, Germany
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0433
_refine_ls_wR_factor_gt 0.0433
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 10.691(3)
_cell_length_b 13.376(4)
_cell_length_c 11.633(3)
_cell_angle_alpha 90
_cell_angle_beta 99.96(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2546(3) 0.50364(18) 0.4695(2)
O2 O 0.1482(3) 0.46446(18) 0.2777(2)
O3 O 0.3228(3) 0.57746(17) 0.3046(2)
C1 C 0.4635(4) 0.6124(3) 0.6266(4)
H1 H 0.41220 0.56690 0.66060
C2 C 0.5602(4) 0.6636(3) 0.6968(4)
H2 H 0.57540 0.65270 0.77880
C3 C 0.6349(4) 0.7307(3) 0.6482(4)
H3 H 0.70080 0.76610 0.69690
C4 C 0.6138(5) 0.7464(3) 0.5287(4)
H4 H 0.66500 0.79250 0.49550
C5 C 0.5178(4) 0.6947(3) 0.4577(4)
H5 H 0.50400 0.70500 0.37570
C6 C 0.4407(4) 0.6271(3) 0.5059(4)
C7 C 0.0873(5) 0.3608(3) 0.5666(4)
H6 H 0.15860 0.38800 0.61690
C8 C 0.0051(5) 0.2970(3) 0.6121(4)
H7 H 0.02110 0.28060 0.69270
C9 C -0.0985(5) 0.2581(3) 0.5409(4)
H8 H -0.15380 0.21420 0.57240
C10 C -0.1238(5) 0.2820(3) 0.4236(4)
H9 H -0.19670 0.25570 0.37460
C11 C -0.0409(4) 0.3455(3) 0.3780(4)
H10 H -0.05790 0.36190 0.29740
C12 C 0.0665(4) 0.3852(3) 0.4486(4)
C13 C 0.3370(4) 0.5633(3) 0.0512(3)
H11 H 0.39990 0.60050 0.10110
C14 C 0.3421(4) 0.5574(3) -0.0670(4)
H12 H 0.40740 0.59110 -0.09750
C15 C 0.2522(4) 0.5026(3) -0.1402(4)
H13 H 0.25610 0.49780 -0.22100
C16 C 0.1569(4) 0.4551(3) -0.0959(4)
H14 H 0.09410 0.41860 -0.14690
C17 C 0.1513(4) 0.4595(3) 0.0217(4)
H15 H 0.08610 0.42450 0.05090
C18 C 0.2408(4) 0.5152(3) 0.0986(3)
B1 B 0.3348(5) 0.5677(3) 0.4246(5)
B2 B 0.1576(5) 0.4527(3) 0.3969(4)
B3 B 0.2380(5) 0.5197(3) 0.2295(5)
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
O1 B1 1.377 1_555 1_555
O2 B2 1.382 1_555 1_555
O3 B1 1.386 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 C1 1.383 1_555 1_555
H2 C2 0.951 1_555 1_555
C3 C2 1.385 1_555 1_555
H3 C3 0.951 1_555 1_555
C4 C3 1.385 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.386 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 C1 1.397 1_555 1_555
C7 H6 0.949 1_555 1_555
C8 C7 1.393 1_555 1_555
H7 C8 0.949 1_555 1_555
C9 C8 1.366 1_555 1_555
H8 C9 0.951 1_555 1_555
C10 C9 1.382 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.397 1_555 1_555
H10 C11 0.949 1_555 1_555
C12 C7 1.391 1_555 1_555
C13 H11 0.950 1_555 1_555
C14 C13 1.388 1_555 1_555
H12 C14 0.950 1_555 1_555
C15 C14 1.380 1_555 1_555
H13 C15 0.950 1_555 1_555
C16 C15 1.374 1_555 1_555
H14 C16 0.950 1_555 1_555
C17 C16 1.381 1_555 1_555
H15 C17 0.950 1_555 1_555
C18 C13 1.404 1_555 1_555
B1 C6 1.561 1_555 1_555
B2 O1 1.396 1_555 1_555
B3 O2 1.403 1_555 1_555
O3 B3 1.381 1_555 1_555
C5 C6 1.404 1_555 1_555
C11 C12 1.396 1_555 1_555
C12 B2 1.526 1_555 1_555
C17 C18 1.405 1_555 1_555
C18 B3 1.529 1_555 1_555
#END

data_CSD_CIF_FIPDOX03
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIPDOX03
_database_code_depnum_ccdc_archive 'CCDC 915342'
_chemical_formula_sum 'C18 H15 B3 O3'
_chemical_formula_moiety
;
C18 H15 B3 O3
;
_journal_coden_Cambridge 1078
_journal_year 2012
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"A.L.Rheingold"
"C.E.Moore"
_chemical_name_systematic
;
Triphenylboroxin
;
_cell_volume   3155.440
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.312
_exptl_special_details
;
contribution from Department of Chemistry, University of California, San 
Diego Urey Hall 5128, mail code 0358 9500 Gilman Drive, La Jolla, CA 
92093-0358 858-822-3870, USA
;
_exptl_crystal_description 'rod'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0492
_refine_ls_wR_factor_gt 0.0492
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2+y,-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2+y,-1/2+z
7 x,-1/2-y,z
8 -1/2+x,y,-1/2-z
_cell_length_a 22.335(3)
_cell_length_b 20.107(3)
_cell_length_c 7.0263(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.52337(5) 0.25000 0.82534(18)
O2 O 0.43303(4) 0.19080(4) 0.76102(13)
O3 O 0.23543(5) 0.25000 0.14378(18)
O4 O 0.32535(4) 0.19075(4) 0.21213(13)
B1 B 0.49361(6) 0.19034(7) 0.8008(2)
B2 B 0.40255(9) 0.25000 0.7451(3)
B3 B 0.26491(6) 0.19041(7) 0.17042(19)
B4 B 0.35579(9) 0.25000 0.2303(3)
C1 C 0.52690(5) 0.12265(6) 0.81719(17)
C2 C 0.58355(5) 0.11792(6) 0.90274(17)
H1 H 0.60300 0.15710 0.94590
C3 C 0.61161(5) 0.05678(6) 0.92525(18)
H2 H 0.65000 0.05440 0.98340
C4 C 0.58356(6) -0.00081(6) 0.86276(19)
H3 H 0.60240 -0.04270 0.88030
C5 C 0.52794(6) 0.00268(6) 0.7746(2)
H4 H 0.50920 -0.03660 0.72900
C6 C 0.49978(5) 0.06393(6) 0.75333(19)
H5 H 0.46150 0.06600 0.69450
C7 C 0.33360(7) 0.25000 0.7116(2)
C8 C 0.30168(6) 0.19034(6) 0.69529(18)
H6 H 0.32230 0.14920 0.70670
C9 C 0.24027(6) 0.19024(6) 0.66273(19)
H7 H 0.21930 0.14930 0.65180
C10 C 0.20974(8) 0.25000 0.6463(3)
H8 H 0.16780 0.25000 0.62370
C11 C 0.23074(5) 0.12345(6) 0.15761(17)
C12 C 0.25645(5) 0.06458(6) 0.22600(17)
H9 H 0.29550 0.06580 0.27980
C13 C 0.22590(6) 0.00436(6) 0.21663(18)
H10 H 0.24370 -0.03500 0.26550
C14 C 0.16925(5) 0.00212(6) 0.13542(19)
H11 H 0.14850 -0.03900 0.12720
C15 C 0.14271(5) 0.05982(6) 0.06610(18)
H12 H 0.10390 0.05810 0.01070
C16 C 0.17301(5) 0.11999(6) 0.07800(17)
H13 H 0.15450 0.15930 0.03180
C17 C 0.42451(7) 0.25000 0.2656(2)
C18 C 0.45648(6) 0.19027(6) 0.28090(18)
H14 H 0.43570 0.14920 0.27130
C19 C 0.51809(6) 0.19012(6) 0.30997(19)
H15 H 0.53910 0.14920 0.32050
C20 C 0.54890(8) 0.25000 0.3236(3)
H16 H 0.59100 0.25000 0.34220
O2F O 0.43303(4) 0.30920(4) 0.76102(13)
O4F O 0.32535(4) 0.30925(4) 0.21213(13)
B1F B 0.49361(6) 0.30966(7) 0.8008(2)
B3F B 0.26491(6) 0.30959(7) 0.17042(19)
C1F C 0.52690(5) 0.37735(6) 0.81719(17)
C2F C 0.58355(5) 0.38208(6) 0.90274(17)
H1F H 0.60300 0.34290 0.94590
C3F C 0.61161(5) 0.44322(6) 0.92525(18)
H2F H 0.65000 0.44560 0.98340
C4F C 0.58356(6) 0.50081(6) 0.86276(19)
H3F H 0.60240 0.54270 0.88030
C5F C 0.52794(6) 0.49732(6) 0.7746(2)
H4F H 0.50920 0.53660 0.72900
C6F C 0.49978(5) 0.43607(6) 0.75333(19)
H5F H 0.46150 0.43400 0.69450
C8F C 0.30168(6) 0.30966(6) 0.69529(18)
H6F H 0.32230 0.35080 0.70670
C9F C 0.24027(6) 0.30976(6) 0.66273(19)
H7F H 0.21930 0.35070 0.65180
C11F C 0.23074(5) 0.37655(6) 0.15761(17)
C12F C 0.25645(5) 0.43542(6) 0.22600(17)
H9F H 0.29550 0.43420 0.27980
C13F C 0.22590(6) 0.49564(6) 0.21663(18)
H10F H 0.24370 0.53500 0.26550
C14F C 0.16925(5) 0.49788(6) 0.13542(19)
H11F H 0.14850 0.53900 0.12720
C15F C 0.14271(5) 0.44018(6) 0.06610(18)
H12F H 0.10390 0.44190 0.01070
C16F C 0.17301(5) 0.38001(6) 0.07800(17)
H13F H 0.15450 0.34070 0.03180
C18F C 0.45648(6) 0.30973(6) 0.28090(18)
H14F H 0.43570 0.35080 0.27130
C19F C 0.51809(6) 0.30988(6) 0.30997(19)
H15F H 0.53910 0.35080 0.32050
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
O1 B1 1.382 1_555 1_555
O2 B1 1.382 1_555 1_555
O3 B3 1.380 1_555 1_555
O4 B3 1.381 1_555 1_555
B1 C1 1.555 1_555 1_555
B2 O2 1.376 1_555 1_555
B3 C11 1.550 1_555 1_555
B4 O4 1.378 1_555 1_555
C1 C2 1.404 1_555 1_555
C2 H1 0.949 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.951 1_555 1_555
C4 C3 1.388 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.390 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.401 1_555 1_555
H5 C6 0.951 1_555 1_555
C7 B2 1.558 1_555 1_555
C8 C7 1.400 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C8 1.391 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.386 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C12 1.401 1_555 1_555
C12 H9 0.951 1_555 1_555
C13 C12 1.391 1_555 1_555
H10 C13 0.950 1_555 1_555
C14 C13 1.389 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 C14 1.391 1_555 1_555
H12 C15 0.951 1_555 1_555
C16 C11 1.407 1_555 1_555
H13 C16 0.949 1_555 1_555
C17 B4 1.555 1_555 1_555
C18 C17 1.401 1_555 1_555
H14 C18 0.950 1_555 1_555
C19 C18 1.391 1_555 1_555
H15 C19 0.950 1_555 1_555
C20 C19 1.390 1_555 1_555
H16 C20 0.949 1_555 1_555
O2F B2 1.376 1_555 1_555
O4F B4 1.378 1_555 1_555
B1F O1 1.382 1_555 1_555
B3F O3 1.380 1_555 1_555
C1F B1F 1.555 1_555 1_555
C2F C1F 1.404 1_555 1_555
H1F C2F 0.949 1_555 1_555
C3F C2F 1.389 1_555 1_555
H2F C3F 0.951 1_555 1_555
C4F C3F 1.388 1_555 1_555
H3F C4F 0.950 1_555 1_555
C5F C4F 1.390 1_555 1_555
H4F C5F 0.950 1_555 1_555
C6F C1F 1.401 1_555 1_555
H5F C6F 0.951 1_555 1_555
C8F C7 1.400 1_555 1_555
H6F C8F 0.950 1_555 1_555
C9F C10 1.386 1_555 1_555
H7F C9F 0.950 1_555 1_555
C11F B3F 1.550 1_555 1_555
C12F C11F 1.401 1_555 1_555
H9F C12F 0.951 1_555 1_555
C13F C12F 1.391 1_555 1_555
H10F C13F 0.950 1_555 1_555
C14F C13F 1.389 1_555 1_555
H11F C14F 0.950 1_555 1_555
C15F C14F 1.391 1_555 1_555
H12F C15F 0.951 1_555 1_555
C16F C11F 1.407 1_555 1_555
H13F C16F 0.949 1_555 1_555
C18F C17 1.401 1_555 1_555
H14F C18F 0.950 1_555 1_555
C19F C20 1.390 1_555 1_555
H15F C19F 0.950 1_555 1_555
C5 C6 1.391 1_555 1_555
C15 C16 1.389 1_555 1_555
O2F B1F 1.382 1_555 1_555
O4F B3F 1.381 1_555 1_555
C5F C6F 1.391 1_555 1_555
C8F C9F 1.391 1_555 1_555
C15F C16F 1.389 1_555 1_555
C18F C19F 1.391 1_555 1_555
#END

data_CSD_CIF_HAXWOU
_audit_creation_date 2012-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAXWOU
_database_code_depnum_ccdc_archive 'CCDC 879466'
_chemical_formula_sum 'C18 B3 F15 O3'
_chemical_formula_moiety
;
C18 B3 F15 O3
;
_journal_coeditor_code "IUCr SK3434"
_journal_coden_Cambridge 591
_journal_volume 68
_journal_year 2012
_journal_page_first o204
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"J.Tillmann"
"H.-W.Lerner"
"T.Sinke"
"M.Bolte"
_chemical_name_systematic
;
2,4,6-(pentafluorophenyl)-1,3,5,2,4,6-trioxatriborinane
;
_chemical_name_common
;
tris(pentafluorophenyl)boroxin; tris(pentafluorophenyl)boroxine
;
_cell_volume   1795.209
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.152
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0367
_refine_ls_wR_factor_gt 0.0367
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.825(2)
_cell_length_b 13.1810(13)
_cell_length_c 8.1049(12)
_cell_angle_alpha 90
_cell_angle_beta 92.846(12)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
B 0.83
F 0.64
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.00000 0.62084(12) 0.25000
O2 O 0.04622(7) 0.77635(8) 0.36481(12)
B1 B 0.04931(10) 0.67300(13) 0.3599(2)
B2 B 0.00000 0.82835(19) 0.25000
C1 C 0.11008(9) 0.61392(12) 0.47666(18)
C2 C 0.16741(9) 0.66333(13) 0.57830(18)
C3 C 0.22325(9) 0.61229(13) 0.67765(19)
C4 C 0.22299(9) 0.50767(13) 0.67950(19)
C5 C 0.16718(9) 0.45549(13) 0.58341(18)
C6 C 0.11228(9) 0.50805(12) 0.48533(17)
C7 C 0.00000 0.94716(16) 0.25000
C8 C 0.05463(9) 1.00388(13) 0.34613(17)
C9 C 0.05548(9) 1.10877(13) 0.34735(19)
C10 C 0.00000 1.16107(17) 0.25000
F1 F 0.17075(6) 0.76455(7) 0.58242(11)
F2 F 0.27688(6) 0.66311(8) 0.77170(12)
F3 F 0.27584(6) 0.45778(8) 0.77636(12)
F4 F 0.16568(6) 0.35375(7) 0.58790(11)
F5 F 0.05967(6) 0.45201(7) 0.39554(12)
F6 F 0.10979(5) 0.95806(8) 0.44444(12)
F7 F 0.10867(6) 1.15963(8) 0.44324(12)
F8 F 0.00000 1.26192(10) 0.25000
O2A O -0.04622(7) 0.77635(8) 0.13519(12)
B1A B -0.04931(10) 0.67300(13) 0.1401(2)
C1A C -0.11008(9) 0.61392(12) 0.02334(18)
C2A C -0.16741(9) 0.66333(13) -0.07830(18)
C3A C -0.22325(9) 0.61229(13) -0.17765(19)
C4A C -0.22299(9) 0.50767(13) -0.17950(19)
C5A C -0.16718(9) 0.45549(13) -0.08341(18)
C6A C -0.11228(9) 0.50805(12) 0.01467(17)
C8A C -0.05463(9) 1.00388(13) 0.15387(17)
C9A C -0.05548(9) 1.10877(13) 0.15265(19)
F1A F -0.17075(6) 0.76455(7) -0.08242(11)
F2A F -0.27688(6) 0.66311(8) -0.27170(12)
F3A F -0.27584(6) 0.45778(8) -0.27636(12)
F4A F -0.16568(6) 0.35375(7) -0.08790(11)
F5A F -0.05967(6) 0.45201(7) 0.10446(12)
F6A F -0.10979(5) 0.95806(8) 0.05556(12)
F7A F -0.10867(6) 1.15963(8) 0.05676(12)
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
O1 B1 1.371 1_555 1_555
O2 B1 1.364 1_555 1_555
B1 C1 1.566 1_555 1_555
B2 O2 1.367 1_555 1_555
C1 C2 1.398 1_555 1_555
C2 C3 1.381 1_555 1_555
C3 C4 1.379 1_555 1_555
C4 C5 1.374 1_555 1_555
C5 C6 1.376 1_555 1_555
C6 C1 1.398 1_555 1_555
C7 B2 1.566 1_555 1_555
C8 C7 1.393 1_555 1_555
C9 C8 1.383 1_555 1_555
C10 C9 1.377 1_555 1_555
F1 C2 1.336 1_555 1_555
F2 C3 1.333 1_555 1_555
F3 C4 1.330 1_555 1_555
F4 C5 1.342 1_555 1_555
F5 C6 1.340 1_555 1_555
F6 C8 1.337 1_555 1_555
F7 C9 1.336 1_555 1_555
F8 C10 1.329 1_555 1_555
O2A B2 1.367 1_555 1_555
B1A O1 1.371 1_555 1_555
C1A B1A 1.566 1_555 1_555
C2A C1A 1.398 1_555 1_555
C3A C2A 1.381 1_555 1_555
C4A C3A 1.379 1_555 1_555
C5A C4A 1.374 1_555 1_555
C6A C1A 1.398 1_555 1_555
C8A C7 1.393 1_555 1_555
C9A C10 1.377 1_555 1_555
F1A C2A 1.336 1_555 1_555
F2A C3A 1.333 1_555 1_555
F3A C4A 1.330 1_555 1_555
F4A C5A 1.342 1_555 1_555
F5A C6A 1.340 1_555 1_555
F6A C8A 1.337 1_555 1_555
F7A C9A 1.336 1_555 1_555
O2A B1A 1.364 1_555 1_555
C5A C6A 1.376 1_555 1_555
C8A C9A 1.383 1_555 1_555
#END

data_CSD_CIF_LIKYEJ
_audit_creation_date 1995-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIKYEJ
_chemical_formula_sum 'C51 H87 B3 O6 Si3'
_chemical_formula_moiety
;
C51 H87 B3 O6 Si3
;
_journal_coden_Cambridge 692
_journal_year 1994
_journal_page_first 1146
_journal_name_full 'Synthesis '
loop_
_publ_author_name
"Y.Satoh"
"Cheng Shi"
_chemical_name_systematic
;
tris(3,5-Di-t-butyl-4-(trimethylsiloxy)phenyl)boroxin
;
_chemical_melting_point 508.15
_cell_volume   5921.575
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.024
_exptl_special_details
;
Melting point range 508.15-510.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0658
_refine_ls_wR_factor_gt 0.0658
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 18.608
_cell_length_b 16.317
_cell_length_c 20.301
_cell_angle_alpha 90
_cell_angle_beta 106.12
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.8327(2) -0.0287(2) -0.0972(2)
O1 O 0.9072(1) -0.0308(1) -0.0937(1)
C1 C 0.7814(2) -0.1009(2) -0.1292(2)
C2 C 0.7045(2) -0.0941(2) -0.1464(2)
C3 C 0.6565(2) -0.1572(2) -0.1777(2)
C4 C 0.6896(2) -0.2318(2) -0.1882(2)
C5 C 0.7672(2) -0.2388(2) -0.1787(1)
C6 C 0.8111(2) -0.1728(2) -0.1483(2)
O2 O 0.6440(1) -0.2990(1) -0.2122(1)
Si1 Si 0.6079(1) -0.3795(1) -0.1845(1)
C7 C 0.5713(2) -0.1393(3) -0.1996(3)
C8 C 0.5352(2) -0.1707(3) -0.2721(3)
C9 C 0.5349(2) -0.1763(3) -0.1476(3)
C10 C 0.5556(2) -0.0476(3) -0.2013(3)
C11 C 0.8067(2) -0.3127(2) -0.2010(2)
C12 C 0.8866(2) -0.2905(3) -0.2035(2)
C13 C 0.8157(3) -0.3832(2) -0.1497(2)
C14 C 0.7647(2) -0.3401(3) -0.2743(2)
C15 C 0.6375(3) -0.3820(3) -0.0902(2)
C16 C 0.6364(3) -0.4757(3) -0.2204(3)
C17 C 0.5043(3) -0.3780(3) -0.2181(3)
B2 B 0.9513(2) 0.0385(2) -0.0757(2)
O3 O 0.9213(1) 0.1068(1) -0.0536(1)
C18 C 1.0301(2) 0.0390(2) -0.0868(1)
C19 C 1.0547(2) -0.0260(2) -0.1178(1)
C20 C 1.1201(2) -0.0250(2) -0.1386(2)
C21 C 1.1641(2) 0.0466(2) -0.1240(2)
C22 C 1.1400(2) 0.1168(2) -0.0944(2)
C23 C 1.0740(2) 0.1096(2) -0.0760(2)
O4 O 1.2284(1) 0.0513(1) -0.1450(1)
Si2 Si 1.3194(1) 0.0370(1) -0.1228(1)
C24 C 1.1371(2) -0.0995(2) -0.1789(2)
C25 C 1.2057(2) -0.1460(2) -0.1373(2)
C26 C 1.1464(2) -0.0707(2) -0.2481(2)
C27 C 1.0734(2) -0.1623(2) -0.1959(2)
C28 C 1.1800(2) 0.2009(2) -0.0862(2)
C29 C 1.2544(2) 0.1961(3) -0.0308(2)
C30 C 1.1347(2) 0.2671(2) -0.0624(2)
C31 C 1.1893(2) 0.2291(2) -0.1561(2)
C32 C 1.3526(3) -0.0016(4) -0.0328(3)
C33 C 1.3448(3) -0.0355(4) -0.1830(3)
C34 C 1.3679(3) 0.1322(4) -0.1343(4)
B3 B 0.8473(2) 0.1087(2) -0.0544(2)
O5 O 0.8033(1) 0.0403(1) -0.0759(1)
C35 C 0.8119(2) 0.1875(2) -0.0350(2)
C36 C 0.8552(2) 0.2555(2) -0.0091(2)
C37 C 0.8263(2) 0.3275(2) 0.0095(2)
C38 C 0.7485(2) 0.3295(2) 0.0017(1)
C39 C 0.7010(2) 0.2656(2) -0.0311(2)
C40 C 0.7353(2) 0.1953(2) -0.0467(2)
O6 O 0.7172(1) 0.3986(1) 0.0226(1)
Si3 Si 0.6931(1) 0.4402(1) 0.0876(1)
C41 C 0.8799(2) 0.4004(2) 0.0355(2)
C42 C 0.8948(2) 0.4101(2) 0.1135(2)
C43 C 0.9569(2) 0.3852(2) 0.0226(3)
C44 C 0.8493(2) 0.4794(2) -0.0030(2)
C45 C 0.6146(2) 0.2699(2) -0.0516(2)
C46 C 0.5869(2) 0.3497(2) -0.0899(2)
C47 C 0.5797(2) 0.2004(3) -0.1016(2)
C48 C 0.5861(2) 0.2589(3) 0.0112(2)
C49 C 0.7159(3) 0.3712(2) 0.1624(2)
C50 C 0.7396(3) 0.5416(2) 0.1072(2)
C51 C 0.5920(2) 0.4662(3) 0.0617(2)
H1 H 0.68350 -0.04400 -0.13540
H2 H 0.86430 -0.17670 -0.13980
H3 H 0.55800 -0.14550 -0.30410
H4 H 0.54200 -0.22900 -0.27260
H5 H 0.48270 -0.15830 -0.28490
H6 H 0.55870 -0.15470 -0.10290
H7 H 0.48240 -0.16390 -0.15960
H8 H 0.54170 -0.23460 -0.14730
H9 H 0.57650 -0.02060 -0.23380
H10 H 0.50250 -0.03880 -0.21390
H11 H 0.57760 -0.02560 -0.15640
H12 H 0.91580 -0.27290 -0.15900
H13 H 0.90950 -0.33770 -0.21740
H14 H 0.88400 -0.24700 -0.23600
H15 H 0.84220 -0.36460 -0.10470
H16 H 0.76670 -0.40150 -0.14950
H17 H 0.84260 -0.42780 -0.16270
H18 H 0.76120 -0.29490 -0.30530
H19 H 0.79130 -0.38440 -0.28820
H20 H 0.71540 -0.35800 -0.27500
H21 H 0.62150 -0.33210 -0.07350
H22 H 0.61470 -0.42780 -0.07410
H23 H 0.69090 -0.38640 -0.07360
H24 H 0.69000 -0.47970 -0.20600
H25 H 0.61520 -0.52230 -0.20380
H26 H 0.61940 -0.47440 -0.26960
H27 H 0.48510 -0.32990 -0.20170
H28 H 0.48920 -0.37810 -0.26740
H29 H 0.48500 -0.42590 -0.20160
H30 H 1.02480 -0.07490 -0.12570
H31 H 1.05800 0.15570 -0.05430
H32 H 1.21590 -0.19170 -0.16300
H33 H 1.24760 -0.10930 -0.12690
H34 H 1.19720 -0.16530 -0.09540
H35 H 1.15710 -0.11720 -0.27280
H36 H 1.10080 -0.04530 -0.27400
H37 H 1.18670 -0.03190 -0.24090
H38 H 1.08640 -0.20700 -0.22110
H39 H 1.06520 -0.18260 -0.15420
H40 H 1.02870 -0.13650 -0.22310
H41 H 1.28530 0.15490 -0.04290
H42 H 1.27930 0.24810 -0.02680
H43 H 1.24540 0.18210 0.01210
H44 H 1.12760 0.25300 -0.01870
H45 H 1.16040 0.31870 -0.05870
H46 H 1.08690 0.27150 -0.09580
H47 H 1.21810 0.19010 -0.17340
H48 H 1.14040 0.23420 -0.18780
H49 H 1.21390 0.28140 -0.15070
H50 H 1.32790 -0.05210 -0.02850
H51 H 1.40570 -0.01020 -0.02030
H52 H 1.34070 0.03880 -0.00310
H53 H 1.32230 -0.08790 -0.18040
H54 H 1.32690 -0.01440 -0.22880
H55 H 1.39820 -0.04140 -0.17130
H56 H 1.35070 0.14990 -0.18110
H57 H 1.35610 0.17310 -0.10500
H58 H 1.42110 0.12410 -0.12210
H59 H 0.90820 0.25230 -0.00270
H60 H 0.70420 0.14990 -0.06700
H61 H 0.92860 0.45510 0.12910
H62 H 0.84840 0.42090 0.12380
H63 H 0.91650 0.36070 0.13610
H64 H 0.98940 0.43070 0.03950
H65 H 0.97920 0.33580 0.04490
H66 H 0.94920 0.38010 -0.02600
H67 H 0.88340 0.52370 0.01380
H68 H 0.84420 0.47120 -0.05090
H69 H 0.80140 0.49230 0.00350
H70 H 0.53320 0.35160 -0.10250
H71 H 0.60680 0.39540 -0.06080
H72 H 0.60380 0.35210 -0.13040
H73 H 0.52620 0.20380 -0.11340
H74 H 0.59590 0.20470 -0.14250
H75 H 0.59570 0.14880 -0.07970
H76 H 0.53240 0.26090 -0.00170
H77 H 0.60270 0.20690 0.03210
H78 H 0.60570 0.30200 0.04330
H79 H 0.69040 0.32000 0.14970
H80 H 0.76890 0.36180 0.17720
H81 H 0.70010 0.39550 0.19910
H82 H 0.72630 0.57560 0.06700
H83 H 0.72400 0.56750 0.14340
H84 H 0.79290 0.53380 0.12150
H85 H 0.58030 0.50250 0.02290
H86 H 0.56390 0.41640 0.04990
H87 H 0.57930 0.49210 0.09940
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
B1 O1 1.369 1_555 1_555
O1 B2 1.385 1_555 1_555
C1 B1 1.542 1_555 1_555
C2 C1 1.380 1_555 1_555
C3 C2 1.395 1_555 1_555
C4 C3 1.407 1_555 1_555
C5 C4 1.407 1_555 1_555
C6 C1 1.397 1_555 1_555
O2 C4 1.389 1_555 1_555
Si1 O2 1.644 1_555 1_555
C7 C3 1.551 1_555 1_555
C8 C7 1.527 1_555 1_555
C9 C7 1.528 1_555 1_555
C10 C7 1.523 1_555 1_555
C11 C5 1.544 1_555 1_555
C12 C11 1.545 1_555 1_555
C13 C11 1.529 1_555 1_555
C14 C11 1.542 1_555 1_555
C15 Si1 1.840 1_555 1_555
C16 Si1 1.868 1_555 1_555
C17 Si1 1.858 1_555 1_555
B2 O3 1.376 1_555 1_555
O3 B3 1.373 1_555 1_555
C18 B2 1.544 1_555 1_555
C19 C18 1.375 1_555 1_555
C20 C19 1.395 1_555 1_555
C21 C20 1.410 1_555 1_555
C22 C21 1.423 1_555 1_555
C23 C18 1.394 1_555 1_555
O4 C21 1.379 1_555 1_555
Si2 O4 1.644 1_555 1_555
C24 C20 1.546 1_555 1_555
C25 C24 1.523 1_555 1_555
C26 C24 1.536 1_555 1_555
C27 C24 1.532 1_555 1_555
C28 C22 1.548 1_555 1_555
C29 C28 1.524 1_555 1_555
C30 C28 1.529 1_555 1_555
C31 C28 1.547 1_555 1_555
C32 Si2 1.868 1_555 1_555
C33 Si2 1.854 1_555 1_555
C34 Si2 1.844 1_555 1_555
B3 O5 1.381 1_555 1_555
O5 B1 1.373 1_555 1_555
C35 B3 1.545 1_555 1_555
C36 C35 1.386 1_555 1_555
C37 C36 1.387 1_555 1_555
C38 C37 1.412 1_555 1_555
C39 C38 1.409 1_555 1_555
C40 C35 1.384 1_555 1_555
O6 C38 1.388 1_555 1_555
Si3 O6 1.653 1_555 1_555
C41 C37 1.548 1_555 1_555
C42 C41 1.538 1_555 1_555
C43 C41 1.546 1_555 1_555
C44 C41 1.533 1_555 1_555
C45 C39 1.546 1_555 1_555
C46 C45 1.531 1_555 1_555
C47 C45 1.540 1_555 1_555
C48 C45 1.521 1_555 1_555
C49 Si3 1.843 1_555 1_555
C50 Si3 1.858 1_555 1_555
C51 Si3 1.856 1_555 1_555
H1 C2 0.959 1_555 1_555
H2 C6 0.959 1_555 1_555
H3 C8 0.961 1_555 1_555
H4 C8 0.960 1_555 1_555
H5 C8 0.960 1_555 1_555
H6 C9 0.960 1_555 1_555
H7 C9 0.960 1_555 1_555
H8 C9 0.959 1_555 1_555
H9 C10 0.961 1_555 1_555
H10 C10 0.960 1_555 1_555
H11 C10 0.959 1_555 1_555
H12 C12 0.960 1_555 1_555
H13 C12 0.960 1_555 1_555
H14 C12 0.961 1_555 1_555
H15 C13 0.959 1_555 1_555
H16 C13 0.961 1_555 1_555
H17 C13 0.961 1_555 1_555
H18 C14 0.960 1_555 1_555
H19 C14 0.962 1_555 1_555
H20 C14 0.959 1_555 1_555
H21 C15 0.961 1_555 1_555
H22 C15 0.960 1_555 1_555
H23 C15 0.959 1_555 1_555
H24 C16 0.961 1_555 1_555
H25 C16 0.960 1_555 1_555
H26 C16 0.961 1_555 1_555
H27 C17 0.959 1_555 1_555
H28 C17 0.961 1_555 1_555
H29 C17 0.959 1_555 1_555
H30 C19 0.960 1_555 1_555
H31 C23 0.960 1_555 1_555
H32 C25 0.959 1_555 1_555
H33 C25 0.959 1_555 1_555
H34 C25 0.960 1_555 1_555
H35 C26 0.960 1_555 1_555
H36 C26 0.959 1_555 1_555
H37 C26 0.961 1_555 1_555
H38 C27 0.960 1_555 1_555
H39 C27 0.960 1_555 1_555
H40 C27 0.959 1_555 1_555
H41 C29 0.960 1_555 1_555
H42 C29 0.959 1_555 1_555
H43 C29 0.959 1_555 1_555
H44 C30 0.960 1_555 1_555
H45 C30 0.961 1_555 1_555
H46 C30 0.960 1_555 1_555
H47 C31 0.959 1_555 1_555
H48 C31 0.961 1_555 1_555
H49 C31 0.960 1_555 1_555
H50 C32 0.959 1_555 1_555
H51 C32 0.960 1_555 1_555
H52 C32 0.960 1_555 1_555
H53 C33 0.960 1_555 1_555
H54 C33 0.960 1_555 1_555
H55 C33 0.960 1_555 1_555
H56 C34 0.959 1_555 1_555
H57 C34 0.959 1_555 1_555
H58 C34 0.961 1_555 1_555
H59 C36 0.960 1_555 1_555
H60 C40 0.960 1_555 1_555
H61 C42 0.961 1_555 1_555
H62 C42 0.959 1_555 1_555
H63 C42 0.959 1_555 1_555
H64 C43 0.959 1_555 1_555
H65 C43 0.960 1_555 1_555
H66 C43 0.960 1_555 1_555
H67 C44 0.960 1_555 1_555
H68 C44 0.960 1_555 1_555
H69 C44 0.960 1_555 1_555
H70 C46 0.961 1_555 1_555
H71 C46 0.960 1_555 1_555
H72 C46 0.959 1_555 1_555
H73 C47 0.959 1_555 1_555
H74 C47 0.961 1_555 1_555
H75 C47 0.960 1_555 1_555
H76 C48 0.961 1_555 1_555
H77 C48 0.961 1_555 1_555
H78 C48 0.959 1_555 1_555
H79 C49 0.960 1_555 1_555
H80 C49 0.960 1_555 1_555
H81 C49 0.959 1_555 1_555
H82 C50 0.961 1_555 1_555
H83 C50 0.960 1_555 1_555
H84 C50 0.961 1_555 1_555
H85 C51 0.961 1_555 1_555
H86 C51 0.960 1_555 1_555
H87 C51 0.960 1_555 1_555
C5 C6 1.389 1_555 1_555
C22 C23 1.384 1_555 1_555
C39 C40 1.391 1_555 1_555
#END

data_CSD_CIF_LUKKAD
_audit_creation_date 2003-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUKKAD
_database_code_depnum_ccdc_archive 'CCDC 182474'
_chemical_formula_sum 'C18 H12 B3 Br3 O3'
_chemical_formula_moiety
;
C18 H12 B3 Br3 O3
;
_journal_coden_Cambridge 98
_journal_volume 67
_journal_year 2002
_journal_page_first 1051
_journal_name_full 'Collect.Czech.Chem.Commun. '
loop_
_publ_author_name
"A.G.Avent"
"S.E.Lawrence"
"M.M.Meehan"
"T.G.Russell"
"T.R.Spalding"
_chemical_name_systematic
;
2,4,6-tris(4'-Bromophenyl)-1,3,5,2,4,6-trioxatriborane
;
_chemical_melting_point 555.15
_cell_volume   1982.097
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.838
_exptl_special_details
;
Melting point range 555.15-556.15K

;
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0909
_refine_ls_wR_factor_gt 0.0909
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 1/2-x,1/2+y,1/2+z
4 x,1/2-y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -1/2+x,-1/2-y,-1/2-z
8 -x,-1/2+y,-z
_cell_length_a 18.746(3)
_cell_length_b 21.818(3)
_cell_length_c 4.8462(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Br 1.21
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.32517(12) -0.05073(9) -0.4268(5)
Br2 Br 0.74869(18) 0.25000 1.2631(7)
O1 O 0.4082(9) 0.25000 -0.030(4)
O2 O 0.4802(6) 0.1948(5) 0.285(3)
C1 C 0.4043(9) 0.1335(7) -0.046(4)
C2 C 0.4314(9) 0.0779(8) 0.049(4)
H1 H 0.46590 0.07730 0.19220
C3 C 0.4076(10) 0.0222(9) -0.069(5)
H2 H 0.42560 -0.01590 -0.00440
C4 C 0.3583(9) 0.0240(8) -0.277(5)
C5 C 0.3303(9) 0.0796(7) -0.372(4)
H3 H 0.29510 0.08010 -0.51320
C6 C 0.3549(9) 0.1345(8) -0.256(4)
H4 H 0.33730 0.17250 -0.32280
C7 C 0.5642(12) 0.25000 0.612(6)
C8 C 0.5916(8) 0.1952(7) 0.723(4)
H5 H 0.57270 0.15700 0.66360
C9 C 0.6447(9) 0.1959(8) 0.915(4)
H6 H 0.66130 0.15820 0.98890
C10 C 0.6753(14) 0.25000 1.005(5)
B1 B 0.4326(10) 0.1936(9) 0.070(5)
B2 B 0.5072(17) 0.25000 0.387(6)
B1C B 0.4326(10) 0.3064(9) 0.070(5)
O2C O 0.4802(6) 0.3052(5) 0.285(3)
C9C C 0.6447(9) 0.3041(8) 0.915(4)
C8C C 0.5916(8) 0.3048(7) 0.723(4)
H5C H 0.57270 0.34300 0.66360
H6C H 0.66130 0.34180 0.98890
C1C C 0.4043(9) 0.3665(7) -0.046(4)
C2C C 0.4314(9) 0.4221(8) 0.049(4)
H1C H 0.46590 0.42270 0.19220
C3C C 0.4076(10) 0.4778(9) -0.069(5)
H2C H 0.42560 0.51590 -0.00440
C4C C 0.3583(9) 0.4760(8) -0.277(5)
Br1C Br 0.32517(12) 0.55073(9) -0.4268(5)
C5C C 0.3303(9) 0.4204(7) -0.372(4)
H3C H 0.29510 0.41990 -0.51320
C6C C 0.3549(9) 0.3655(8) -0.256(4)
H4C H 0.33730 0.32750 -0.32280
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
Br1 C4 1.890 1_555 1_555
Br2 C10 1.859 1_555 1_555
O1 B1 1.399 1_555 1_555
O2 B1 1.372 1_555 1_555
C1 C2 1.393 1_555 1_555
C2 H1 0.949 1_555 1_555
C3 C2 1.415 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.368 1_555 1_555
C5 C4 1.400 1_555 1_555
H3 C5 0.951 1_555 1_555
C6 C1 1.376 1_555 1_555
H4 C6 0.949 1_555 1_555
C7 C8 1.408 1_555 1_555
C8 H5 0.950 1_555 1_555
C9 C8 1.363 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 C9 1.383 1_555 1_555
B1 C1 1.522 1_555 1_555
B2 O2 1.397 1_555 1_555
B1C O1 1.399 1_555 1_555
O2C B2 1.397 1_555 1_555
C9C C10 1.383 1_555 1_555
C8C C7 1.408 1_555 1_555
H5C C8C 0.950 1_555 1_555
H6C C9C 0.950 1_555 1_555
C1C B1C 1.522 1_555 1_555
C2C C1C 1.393 1_555 1_555
H1C C2C 0.949 1_555 1_555
C3C C2C 1.415 1_555 1_555
H2C C3C 0.950 1_555 1_555
C4C C3C 1.368 1_555 1_555
Br1C C4C 1.890 1_555 1_555
C5C C4C 1.400 1_555 1_555
H3C C5C 0.951 1_555 1_555
C6C C1C 1.376 1_555 1_555
H4C C6C 0.949 1_555 1_555
C5 C6 1.401 1_555 1_555
C7 B2 1.527 1_555 1_555
B1C O2C 1.372 1_555 1_555
C9C C8C 1.363 1_555 1_555
C5C C6C 1.401 1_555 1_555
#END

data_CSD_CIF_LUKKAD01
_audit_creation_date 2004-06-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUKKAD01
_database_code_depnum_ccdc_archive 'CCDC 231365'
_chemical_formula_sum 'C18 H12 B3 Br3 O3'
_chemical_formula_moiety
;
C18 H12 B3 Br3 O3
;
_journal_coden_Cambridge 1078
_journal_year 2004
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"P.G.Jones"
"E.-M.Zerbe"
_chemical_name_systematic
;
2,4,6-tris(4'-Bromophenyl)-1,3,5,2,4,6-trioxatriborane
;
_cell_volume   1980.078
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.84
_exptl_special_details
;
contribution from Institut fur Anorganische und Analytische Chemie der 
Technischen, Universitat Braunschweig, Postfach 3329, Braunschweig 38023, 
Germany
;
_exptl_crystal_description 'lath'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0282
_refine_ls_wR_factor_gt 0.0282
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-z
8 -1/2+x,-1/2-y,-1/2-z
_cell_length_a 18.7604(11)
_cell_length_b 21.8426(12)
_cell_length_c 4.8321(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Br 1.21
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.175075(16) 0.448972(12) 0.93224(6)
Br2 Br -0.249786(19) 0.75000 -0.76860(8)
C1 C 0.09508(13) 0.63376(11) 0.5520(5)
C2 C 0.14575(13) 0.63271(11) 0.7622(5)
H1 H 0.16450 0.67040 0.82880
C3 C 0.16974(14) 0.57835(12) 0.8775(6)
H2 H 0.20390 0.57840 1.02250
C4 C 0.14250(13) 0.52407(11) 0.7754(5)
C5 C 0.09276(14) 0.52269(11) 0.5669(5)
H3 H 0.07470 0.48480 0.50040
C6 C 0.06951(14) 0.57741(11) 0.4557(5)
H4 H 0.03540 0.57680 0.31060
O1 O 0.09234(12) 0.75000 0.5342(5)
O2 O 0.01986(9) 0.69560(7) 0.2121(3)
B1 B -0.0061(2) 0.75000 0.1081(9)
B2 B 0.06808(15) 0.69476(13) 0.4268(6)
C7 C -0.06457(18) 0.75000 -0.1175(7)
C8 C -0.09288(13) 0.69513(11) -0.2212(5)
H5 H -0.07420 0.65730 -0.15660
C9 C -0.14712(14) 0.69464(12) -0.4145(5)
H6 H -0.16580 0.65700 -0.48140
C10 C -0.17379(18) 0.75000 -0.5091(7)
B2B B 0.06808(15) 0.80524(13) 0.4268(6)
C1B C 0.09508(13) 0.86624(11) 0.5520(5)
C2B C 0.14575(13) 0.86729(11) 0.7622(5)
H1B H 0.16450 0.82960 0.82880
C3B C 0.16974(14) 0.92165(12) 0.8775(6)
H2B H 0.20390 0.92160 1.02250
C4B C 0.14250(13) 0.97593(11) 0.7754(5)
Br1B Br 0.175075(16) 1.051028(12) 0.93224(6)
C5B C 0.09276(14) 0.97731(11) 0.5669(5)
H3B H 0.07470 1.01520 0.50040
C6B C 0.06951(14) 0.92259(11) 0.4557(5)
H4B H 0.03540 0.92320 0.31060
O2B O 0.01986(9) 0.80440(7) 0.2121(3)
C9B C -0.14712(14) 0.80536(12) -0.4145(5)
C8B C -0.09288(13) 0.80487(11) -0.2212(5)
H5B H -0.07420 0.84270 -0.15660
H6B H -0.16580 0.84300 -0.48140
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
Br1 C4 1.907 1_555 1_555
Br2 C10 1.899 1_555 1_555
C1 C2 1.391 1_555 1_555
C2 H1 0.951 1_555 1_555
C3 C2 1.387 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.382 1_555 1_555
C5 C4 1.374 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.401 1_555 1_555
H4 C6 0.949 1_555 1_555
O1 B2 1.390 1_555 1_555
O2 B1 1.379 1_555 1_555
B1 C7 1.546 1_555 1_555
B2 C1 1.549 1_555 1_555
C7 C8 1.403 1_555 1_555
C8 H5 0.950 1_555 1_555
C9 C8 1.381 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 C9 1.386 1_555 1_555
B2B O1 1.390 1_555 1_555
C1B B2B 1.549 1_555 1_555
C2B C1B 1.391 1_555 1_555
H1B C2B 0.951 1_555 1_555
C3B C2B 1.387 1_555 1_555
H2B C3B 0.950 1_555 1_555
C4B C3B 1.382 1_555 1_555
Br1B C4B 1.907 1_555 1_555
C5B C4B 1.374 1_555 1_555
H3B C5B 0.950 1_555 1_555
C6B C1B 1.401 1_555 1_555
H4B C6B 0.949 1_555 1_555
O2B B1 1.379 1_555 1_555
C9B C10 1.386 1_555 1_555
C8B C7 1.403 1_555 1_555
H5B C8B 0.950 1_555 1_555
H6B C9B 0.950 1_555 1_555
C5 C6 1.381 1_555 1_555
O2 B2 1.377 1_555 1_555
B2B O2B 1.377 1_555 1_555
C5B C6B 1.381 1_555 1_555
C9B C8B 1.381 1_555 1_555
#END

data_CSD_CIF_NIBGOU
_audit_creation_date 1998-05-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NIBGOU
_chemical_formula_sum 'C21 H21 B3 O3'
_chemical_formula_moiety
;
C21 H21 B3 O3
;
_journal_coden_Cambridge 36
_journal_volume 535
_journal_year 1997
_journal_page_first 33
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"M.A.Beckett"
"G.C.Strickland"
"K.S.Varma"
"D.E.Hibbs"
"M.B.Hursthouse"
"K.M.A.Malik"
_chemical_name_systematic
;
tris(p-Tolyl)boroxine
;
_cell_volume   1962.325
_exptl_crystal_density_diffrn 1.198
_exptl_special_details
;
monoclinic polymorph

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0502
_refine_ls_wR_factor_gt 0.0502
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 22.591(2)
_cell_length_b 13.269(4)
_cell_length_c 6.8389(10)
_cell_angle_alpha 90
_cell_angle_beta 106.82(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.4472(1) 0.6235(1) 0.1525(3)
O2 O 0.50000 0.7793(2) 0.25000
B1 B 0.4464(2) 0.7277(2) 0.1516(5)
B2 B 0.50000 0.5697(4) 0.25000
C1 C 0.3863(1) 0.7835(2) 0.0383(4)
C2 C 0.3359(2) 0.7300(3) -0.0885(5)
C3 C 0.2824(2) 0.7780(3) -0.1948(5)
C4 C 0.2764(1) 0.8813(3) -0.1862(5)
C5 C 0.3257(2) 0.9354(3) -0.0625(5)
C6 C 0.3794(2) 0.8878(3) 0.0490(5)
C7 C 0.2175(2) 0.9339(4) -0.3032(7)
C8 C 0.50000 0.4551(3) 0.25000
C9 C 0.4470(2) 0.4000(2) 0.1471(4)
C10 C 0.4476(2) 0.2948(3) 0.1468(5)
C11 C 0.50000 0.2410(3) 0.25000
C12 C 0.50000 0.1274(4) 0.25000
O1A O 0.5528(1) 0.6235(1) 0.3475(3)
B1A B 0.5536(2) 0.7277(2) 0.3484(5)
C1A C 0.6137(1) 0.7835(2) 0.4617(4)
C2A C 0.6641(2) 0.7300(3) 0.5885(5)
C3A C 0.7176(2) 0.7780(3) 0.6948(5)
C4A C 0.7236(1) 0.8813(3) 0.6862(5)
C5A C 0.6743(2) 0.9354(3) 0.5625(5)
C6A C 0.6206(2) 0.8878(3) 0.4510(5)
C7A C 0.7825(2) 0.9339(4) 0.8032(7)
C9A C 0.5530(2) 0.4000(2) 0.3529(4)
C10A C 0.5524(2) 0.2948(3) 0.3532(5)
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
O1 B1 1.383 1_555 1_555
O2 B1 1.384 1_555 1_555
B1 C1 1.544 1_555 1_555
B2 O1 1.384 1_555 1_555
C1 C2 1.407 1_555 1_555
C2 C3 1.373 1_555 1_555
C3 C4 1.380 1_555 1_555
C4 C5 1.388 1_555 1_555
C5 C6 1.384 1_555 1_555
C6 C1 1.397 1_555 1_555
C7 C4 1.511 1_555 1_555
C8 B2 1.521 1_555 1_555
C9 C8 1.406 1_555 1_555
C10 C9 1.396 1_555 1_555
C11 C10 1.388 1_555 1_555
C12 C11 1.507 1_555 1_555
O1A B2 1.384 1_555 1_555
B1A O2 1.384 1_555 1_555
C1A B1A 1.544 1_555 1_555
C2A C1A 1.407 1_555 1_555
C3A C2A 1.373 1_555 1_555
C4A C3A 1.380 1_555 1_555
C5A C4A 1.388 1_555 1_555
C6A C1A 1.397 1_555 1_555
C7A C4A 1.511 1_555 1_555
C9A C8 1.406 1_555 1_555
C10A C11 1.388 1_555 1_555
O1A B1A 1.383 1_555 1_555
C5A C6A 1.384 1_555 1_555
C9A C10A 1.396 1_555 1_555
#END

data_CSD_CIF_NIBGOU01
_audit_creation_date 2006-01-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NIBGOU01
_database_code_depnum_ccdc_archive 'CCDC 248934'
_chemical_formula_sum 'C21 H21 B3 O3'
_chemical_formula_moiety
;
C21 H21 B3 O3
;
_journal_coden_Cambridge 1003
_journal_volume 35
_journal_year 2005
_journal_page_first 657
_journal_name_full 'J.Chem.Cryst. '
loop_
_publ_author_name
"M.C.Haberecht"
"M.Bolte"
"M.Wagner"
"H.-W.Lerner"
_chemical_name_systematic
;
Tri-p-tolylboroxine
;
_cell_volume    973.509
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.207
_exptl_special_details
;
orthorhombic polymorph

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0334
_refine_ls_wR_factor_gt 0.0334
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P m n 21'
_symmetry_Int_Tables_number 31
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,-y,1/2+z
4 -x,y,z
_cell_length_a 21.888(4)
_cell_length_b 9.304(2)
_cell_length_c 4.7804(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.00000 0.6130(2) 0.5062(5)
B1 B 0.05504(14) 0.5679(2) 0.3955(5)
O2 O 0.05450(7) 0.46632(13) 0.1833(3)
B2 B 0.00000 0.4124(4) 0.0808(8)
C1 C 0.11558(11) 0.6334(2) 0.5004(6)
C2 C 0.11607(11) 0.7416(2) 0.7042(6)
H1 H 0.07860 0.77300 0.78400
C3 C 0.17071(12) 0.8036(2) 0.7912(6)
H2 H 0.16980 0.87750 0.92820
C4 C 0.22626(11) 0.7602(3) 0.6826(6)
C5 C 0.22619(11) 0.6538(3) 0.4813(6)
H3 H 0.26370 0.62270 0.40220
C6 C 0.17154(11) 0.5914(2) 0.3927(5)
H4 H 0.17280 0.51800 0.25460
C7 C 0.28503(13) 0.8269(3) 0.7831(7)
H5 H 0.30240 0.76770 0.93270
H6 H 0.27680 0.92370 0.85440
H7 H 0.31400 0.83260 0.62730
C8 C 0.00000 0.2932(3) -0.1443(7)
C9 C 0.05435(11) 0.2356(2) -0.2504(5)
H8 H 0.09230 0.27190 -0.18520
C10 C 0.05400(13) 0.1264(2) -0.4490(5)
H9 H 0.09180 0.08970 -0.51560
C11 C 0.00000 0.0698(3) -0.5524(7)
C12 C 0.00000 -0.0472(3) -0.7690(8)
H10? H 0.01290 -0.00750 -0.94950
H11 H -0.04130 -0.08720 -0.78640
H12? H 0.02840 -0.12330 -0.71250
B1C B -0.05504(14) 0.5679(2) 0.3955(5)
O2C O -0.05450(7) 0.46632(13) 0.1833(3)
C1C C -0.11558(11) 0.6334(2) 0.5004(6)
C2C C -0.11607(11) 0.7416(2) 0.7042(6)
H1C H -0.07860 0.77300 0.78400
C3C C -0.17071(12) 0.8036(2) 0.7912(6)
H2C H -0.16980 0.87750 0.92820
C4C C -0.22626(11) 0.7602(3) 0.6826(6)
C5C C -0.22619(11) 0.6538(3) 0.4813(6)
H3C H -0.26370 0.62270 0.40220
C6C C -0.17154(11) 0.5914(2) 0.3927(5)
H4C H -0.17280 0.51800 0.25460
C7C C -0.28503(13) 0.8269(3) 0.7831(7)
H5C H -0.30240 0.76770 0.93270
H6C H -0.27680 0.92370 0.85440
H7C H -0.31400 0.83260 0.62730
C9C C -0.05435(11) 0.2356(2) -0.2504(5)
H8C H -0.09230 0.27190 -0.18520
C10C C -0.05400(13) 0.1264(2) -0.4490(5)
H9C H -0.09180 0.08970 -0.51560
H11C H 0.04130 -0.08720 -0.78640
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
O1 B1 1.381 1_555 1_555
B1 O2 1.386 1_555 1_555
O2 B2 1.384 1_555 1_555
B2 C8 1.545 1_555 1_555
C1 B1 1.542 1_555 1_555
C2 C1 1.401 1_555 1_555
H1 C2 0.951 1_555 1_555
C3 C2 1.391 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.382 1_555 1_555
C5 C4 1.381 1_555 1_555
H3 C5 0.949 1_555 1_555
C6 C1 1.385 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 C4 1.507 1_555 1_555
H5 C7 0.979 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C7 0.980 1_555 1_555
C8 C9 1.400 1_555 1_555
C9 H8 0.949 1_555 1_555
C10 C9 1.391 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.385 1_555 1_555
C12 C11 1.502 1_555 1_555
H11 C12 0.981 1_555 1_555
B1C O1 1.381 1_555 1_555
O2C B2 1.384 1_555 1_555
C1C B1C 1.542 1_555 1_555
C2C C1C 1.401 1_555 1_555
H1C C2C 0.951 1_555 1_555
C3C C2C 1.391 1_555 1_555
H2C C3C 0.950 1_555 1_555
C4C C3C 1.382 1_555 1_555
C5C C4C 1.381 1_555 1_555
H3C C5C 0.949 1_555 1_555
C6C C1C 1.385 1_555 1_555
H4C C6C 0.950 1_555 1_555
C7C C4C 1.507 1_555 1_555
H5C C7C 0.979 1_555 1_555
H6C C7C 0.980 1_555 1_555
H7C C7C 0.980 1_555 1_555
C9C C8 1.400 1_555 1_555
H8C C9C 0.949 1_555 1_555
C10C C11 1.385 1_555 1_555
H9C C10C 0.950 1_555 1_555
H11C C12 0.981 1_555 1_555
C5 C6 1.395 1_555 1_555
B1C O2C 1.386 1_555 1_555
C5C C6C 1.395 1_555 1_555
C9C C10C 1.391 1_555 1_555
#END

data_CSD_CIF_RACMAL
_audit_creation_date 2011-02-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RACMAL
_database_code_depnum_ccdc_archive 'CCDC 788883'
_chemical_formula_sum 'C36 H27 B3 O3'
_chemical_formula_moiety
;
C36 H27 B3 O3
;
_journal_coden_Cambridge 9
_journal_volume 49
_journal_year 2010
_journal_page_first 4499
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.Biswas"
"I.M.Oppel"
"H.F.Bettinger"
_chemical_name_systematic
;
tris(Biphenyl-2-yl)boroxin
;
_cell_volume   2799.406
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.281
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 108
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.0852(5)
_cell_length_b 13.3035(6)
_cell_length_c 19.6082(7)
_cell_angle_alpha 70.466(4)
_cell_angle_beta 74.187(3)
_cell_angle_gamma 61.449(4)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.15391(6) -0.17301(7) 0.40258(5)
O2 O -0.00135(6) 0.01912(7) 0.39274(4)
O3 O -0.03151(6) -0.13772(7) 0.38278(4)
B1 B 0.11391(11) -0.05646(12) 0.40188(7)
B2 B -0.07488(11) -0.01987(12) 0.38202(7)
B3 B 0.08243(11) -0.21429(12) 0.39142(7)
C1 C 0.19401(10) -0.00959(10) 0.41526(6)
C2 C 0.31578(10) -0.07399(11) 0.41897(6)
C3 C 0.37363(11) -0.02644(12) 0.44047(7)
H1 H 0.45490 -0.07080 0.44470
C4 C 0.31504(11) 0.08362(12) 0.45561(7)
H2 H 0.35620 0.11440 0.46970
C5 C 0.19685(11) 0.14850(12) 0.45024(7)
H3 H 0.15650 0.22460 0.45990
C6 C 0.13731(11) 0.10189(11) 0.43060(7)
H4 H 0.05570 0.14690 0.42750
C7 C 0.38906(10) -0.18933(11) 0.39860(7)
C8 C 0.39578(10) -0.19947(11) 0.32890(7)
H5 H 0.34870 -0.13380 0.29510
C9 C 0.47044(11) -0.30447(12) 0.30820(8)
H6 H 0.47400 -0.31030 0.26060
C10 C 0.53980(11) -0.40081(12) 0.35705(8)
H7 H 0.59170 -0.47230 0.34270
C11 C 0.53308(10) -0.39238(12) 0.42648(8)
H8 H 0.57970 -0.45860 0.46020
C12 C 0.45847(10) -0.28758(11) 0.44736(7)
H9 H 0.45460 -0.28270 0.49530
C13 C -0.20389(10) 0.06089(10) 0.36660(6)
C14 C -0.26121(10) 0.18496(11) 0.35373(7)
C15 C -0.37686(10) 0.24351(11) 0.33931(8)
H10 H -0.41540 0.32710 0.33040
C16 C -0.43697(11) 0.18236(12) 0.33771(8)
H11 H -0.51660 0.22390 0.32910
C17 C -0.3813(1) 0.06156(12) 0.34856(8)
H12 H -0.42150 0.01950 0.34640
C18 C -0.26697(10) 0.00255(11) 0.36252(7)
H13 H -0.22910 -0.08080 0.36970
C19 C -0.20634(9) 0.26223(10) 0.35170(7)
C20 C -0.19095(10) 0.27529(11) 0.41515(7)
H14 H -0.20700 0.22740 0.46110
C21 C -0.15230(11) 0.35781(11) 0.41194(7)
H15 H -0.14240 0.36610 0.45570
C22 C -0.12838(10) 0.42745(11) 0.34581(7)
H16 H -0.10200 0.48380 0.34380
C23 C -0.14283(11) 0.41521(11) 0.28231(7)
H17 H -0.12600 0.46290 0.23650
C24 C -0.18186(10) 0.33337(11) 0.28527(7)
H18 H -0.19200 0.32580 0.24130
C25 C 0.13799(10) -0.34629(10) 0.38832(6)
C26 C 0.08103(10) -0.40062(10) 0.37150(7)
C27 C 0.14409(11) -0.51688(11) 0.36478(8)
H19 H 0.10640 -0.55280 0.35220
C28 C 0.26002(11) -0.58051(11) 0.37613(8)
H20 H 0.30120 -0.65980 0.37170
C29 C 0.31658(11) -0.52951(11) 0.39393(7)
H21 H 0.39630 -0.57360 0.40230
C30 C 0.25632(10) -0.41401(10) 0.39939(7)
H22 H 0.29600 -0.37910 0.41100
C31 C -0.04548(10) -0.34212(10) 0.36100(7)
C32 C -0.13137(10) -0.34274(11) 0.42119(7)
H23 H -0.11010 -0.37400 0.46910
C33 C -0.24764(11) -0.29805(11) 0.41178(8)
H24 H -0.30580 -0.29820 0.45320
C34 C -0.27947(11) -0.25330(11) 0.34250(8)
H25 H -0.35930 -0.22270 0.33620
C35 C -0.19469(11) -0.25313(11) 0.28222(8)
H26 H -0.21610 -0.22300 0.23440
C36 C -0.07858(11) -0.29699(11) 0.29163(7)
H27 H -0.02080 -0.29620 0.25000
O4 O 0.45240(6) 0.99146(7) 0.13155(5)
O5 O 0.64889(6) 0.85159(7) 0.11312(5)
O6 O 0.49398(6) 0.80830(7) 0.11219(5)
B4 B 0.57010(11) 0.96057(12) 0.12582(8)
B5 B 0.61339(11) 0.77544(12) 0.10448(8)
B6 B 0.41304(11) 0.91254(12) 0.12998(8)
C37 C 0.62041(9) 1.03975(10) 0.13450(6)
C38 C 0.55359(10) 1.14939(10) 0.15278(7)
C39 C 0.61116(11) 1.20835(11) 0.16188(7)
H28 H 0.56620 1.28240 0.17420
C40 C 0.73268(11) 1.16097(11) 0.15330(8)
H29 H 0.77020 1.20200 0.16040
C41 C 0.79894(10) 1.05446(11) 0.13452(7)
H30 H 0.88230 1.02220 0.12790
C42 C 0.74328(10) 0.99508(11) 0.12548(7)
H31 H 0.78960 0.92150 0.11270
C43 C 0.42201(10) 1.20807(10) 0.16285(7)
C44 C 0.35757(10) 1.19600(11) 0.23194(7)
H32 H 0.39710 1.14540 0.27310
C45 C 0.23647(11) 1.25693(11) 0.24138(7)
H33 H 0.19340 1.24800 0.28880
C46 C 0.17819(11) 1.33069(11) 0.18202(8)
H34 H 0.09510 1.37330 0.18860
C47 C 0.24097(10) 1.34246(11) 0.11288(7)
H35 H 0.20110 1.39250 0.07180
C48 C 0.3623(1) 1.28097(11) 0.10363(7)
H36 H 0.40500 1.28900 0.05600
C49 C 0.70000(9) 0.65213(10) 0.09078(6)
C50 C 0.82402(9) 0.60858(10) 0.07740(6)
C51 C 0.89142(10) 0.49032(10) 0.07519(6)
H37 H 0.97460 0.45950 0.06910
C52 C 0.84047(10) 0.41707(11) 0.08167(7)
H38 H 0.88830 0.33740 0.07910
C53 C 0.71922(10) 0.46012(11) 0.09189(7)
H39 H 0.68350 0.41100 0.09480
C54 C 0.65076(10) 0.57523(11) 0.09775(7)
H40 H 0.56780 0.60310 0.10680
C55 C 0.88736(9) 0.68404(10) 0.06139(6)
C56 C 0.97632(9) 0.65230(11) 0.10117(7)
H41 H 0.99330 0.58470 0.14100
C57 C 1.04054(10) 0.71829(11) 0.08326(7)
H42 H 1.10110 0.69540 0.11070
C58 C 1.0163(1) 0.81690(11) 0.02564(7)
H43 H 1.05990 0.86210 0.01350
C59 C 0.92818(10) 0.84982(11) -0.01455(7)
H44 H 0.91130 0.91770 -0.05420
C60 C 0.86455(10) 0.78332(10) 0.00323(7)
H45 H 0.80470 0.80600 -0.02480
C61 C 0.27962(9) 0.94349(10) 0.15405(6)
C62 C 0.22517(9) 0.86978(10) 0.16182(6)
C63 C 0.10791(10) 0.90307(11) 0.19336(6)
H46 H 0.07160 0.85270 0.20000
C64 C 0.04335(10) 1.00799(11) 0.21519(7)
H47 H -0.03680 1.02960 0.23560
C65 C 0.09539(10) 1.08136(11) 0.20730(7)
H48 H 0.05150 1.15340 0.22220
C66 C 0.21182(10) 1.04856(10) 0.17750(7)
H49 H 0.24740 1.09870 0.17270
C67 C 0.28409(9) 0.75869(10) 0.13601(6)
C68 C 0.3208(1) 0.76165(11) 0.06207(7)
H50 H 0.31440 0.83390 0.02790
C69 C 0.36657(10) 0.65974(12) 0.03802(7)
H51 H 0.39130 0.66260 -0.01260
C70 C 0.37654(11) 0.55424(12) 0.08676(8)
H52 H 0.40770 0.48480 0.06970
C71 C 0.34121(11) 0.54943(11) 0.16048(8)
H53 H 0.34850 0.47670 0.19430
C72 C 0.29496(10) 0.65161(11) 0.18482(7)
H54 H 0.27040 0.64830 0.23550
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
O1 B1 1.376 1_555 1_555
O2 B1 1.377 1_555 1_555
O3 B2 1.385 1_555 1_555
B1 C1 1.562 1_555 1_555
B2 O2 1.378 1_555 1_555
B3 O1 1.381 1_555 1_555
C1 C2 1.412 1_555 1_555
C2 C3 1.400 1_555 1_555
C3 H1 0.949 1_555 1_555
C4 C3 1.383 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.378 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.402 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 C2 1.493 1_555 1_555
C8 C7 1.393 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 C8 1.389 1_555 1_555
H6 C9 0.949 1_555 1_555
C10 C9 1.387 1_555 1_555
H7 C10 0.950 1_555 1_555
C11 C10 1.379 1_555 1_555
H8 C11 0.950 1_555 1_555
C12 C7 1.397 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 B2 1.557 1_555 1_555
C14 C13 1.411 1_555 1_555
C15 C14 1.391 1_555 1_555
H10 C15 0.951 1_555 1_555
C16 C15 1.387 1_555 1_555
H11 C16 0.950 1_555 1_555
C17 C16 1.377 1_555 1_555
H12 C17 0.949 1_555 1_555
C18 C13 1.407 1_555 1_555
H13 C18 0.950 1_555 1_555
C19 C14 1.495 1_555 1_555
C20 C19 1.390 1_555 1_555
H14 C20 0.950 1_555 1_555
C21 C20 1.390 1_555 1_555
H15 C21 0.950 1_555 1_555
C22 C21 1.375 1_555 1_555
H16 C22 0.950 1_555 1_555
C23 C22 1.381 1_555 1_555
H17 C23 0.950 1_555 1_555
C24 C19 1.390 1_555 1_555
H18 C24 0.951 1_555 1_555
C25 B3 1.563 1_555 1_555
C26 C25 1.412 1_555 1_555
C27 C26 1.396 1_555 1_555
H19 C27 0.950 1_555 1_555
C28 C27 1.378 1_555 1_555
H20 C28 0.950 1_555 1_555
C29 C28 1.382 1_555 1_555
H21 C29 0.950 1_555 1_555
C30 C25 1.405 1_555 1_555
H22 C30 0.950 1_555 1_555
C31 C26 1.495 1_555 1_555
C32 C31 1.391 1_555 1_555
H23 C32 0.951 1_555 1_555
C33 C32 1.385 1_555 1_555
H24 C33 0.950 1_555 1_555
C34 C33 1.380 1_555 1_555
H25 C34 0.950 1_555 1_555
C35 C34 1.383 1_555 1_555
H26 C35 0.950 1_555 1_555
C36 C31 1.387 1_555 1_555
H27 C36 0.951 1_555 1_555
O4 B4 1.373 1_555 1_555
O5 B4 1.378 1_555 1_555
O6 B5 1.385 1_555 1_555
B4 C37 1.554 1_555 1_555
B5 O5 1.371 1_555 1_555
B6 O4 1.384 1_555 1_555
C37 C38 1.407 1_555 1_555
C38 C39 1.395 1_555 1_555
C39 H28 0.950 1_555 1_555
C40 C39 1.386 1_555 1_555
H29 C40 0.950 1_555 1_555
C41 C40 1.377 1_555 1_555
H30 C41 0.951 1_555 1_555
C42 C37 1.404 1_555 1_555
H31 C42 0.950 1_555 1_555
C43 C38 1.499 1_555 1_555
C44 C43 1.390 1_555 1_555
H32 C44 0.950 1_555 1_555
C45 C44 1.384 1_555 1_555
H33 C45 0.949 1_555 1_555
C46 C45 1.380 1_555 1_555
H34 C46 0.950 1_555 1_555
C47 C46 1.383 1_555 1_555
H35 C47 0.950 1_555 1_555
C48 C43 1.384 1_555 1_555
H36 C48 0.950 1_555 1_555
C49 B5 1.549 1_555 1_555
C50 C49 1.417 1_555 1_555
C51 C50 1.398 1_555 1_555
H37 C51 0.950 1_555 1_555
C52 C51 1.379 1_555 1_555
H38 C52 0.950 1_555 1_555
C53 C52 1.386 1_555 1_555
H39 C53 0.949 1_555 1_555
C54 C49 1.403 1_555 1_555
H40 C54 0.950 1_555 1_555
C55 C50 1.495 1_555 1_555
C56 C55 1.395 1_555 1_555
H41 C56 0.950 1_555 1_555
C57 C56 1.392 1_555 1_555
H42 C57 0.950 1_555 1_555
C58 C57 1.380 1_555 1_555
H43 C58 0.950 1_555 1_555
C59 C58 1.387 1_555 1_555
H44 C59 0.950 1_555 1_555
C60 C55 1.391 1_555 1_555
H45 C60 0.951 1_555 1_555
C61 B6 1.560 1_555 1_555
C62 C61 1.415 1_555 1_555
C63 C62 1.396 1_555 1_555
H46 C63 0.951 1_555 1_555
C64 C63 1.386 1_555 1_555
H47 C64 0.950 1_555 1_555
C65 C64 1.385 1_555 1_555
H48 C65 0.950 1_555 1_555
C66 C61 1.405 1_555 1_555
H49 C66 0.949 1_555 1_555
C67 C62 1.494 1_555 1_555
C68 C67 1.391 1_555 1_555
H50 C68 0.950 1_555 1_555
C69 C68 1.384 1_555 1_555
H51 C69 0.950 1_555 1_555
C70 C69 1.377 1_555 1_555
H52 C70 0.951 1_555 1_555
C71 C70 1.382 1_555 1_555
H53 C71 0.950 1_555 1_555
C72 C67 1.391 1_555 1_555
H54 C72 0.950 1_555 1_555
O3 B3 1.364 1_555 1_555
C5 C6 1.387 1_555 1_555
C11 C12 1.388 1_555 1_555
C17 C18 1.373 1_555 1_555
C23 C24 1.387 1_555 1_555
C29 C30 1.378 1_555 1_555
C35 C36 1.384 1_555 1_555
O6 B6 1.373 1_555 1_555
C41 C42 1.378 1_555 1_555
C47 C48 1.387 1_555 1_555
C53 C54 1.382 1_555 1_555
C59 C60 1.392 1_555 1_555
C65 C66 1.379 1_555 1_555
C71 C72 1.390 1_555 1_555
#END

data_CSD_CIF_SOKLAF
_audit_creation_date 1992-04-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOKLAF
_database_code_depnum_ccdc_fiz 'CSD 55261'
_chemical_formula_sum 'C27 H33 B3 O3'
_chemical_formula_moiety
;
C27 H33 B3 O3
;
_journal_coden_Cambridge 36
_journal_volume 414
_journal_year 1991
_journal_page_first 271
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"B.Neumuller"
"F.Gahlmann"
_chemical_name_systematic
;
2,4,6-Trimesityl-2,4,6-tribora-1,3,5-trioxine
;
_cell_volume   2452.910
_exptl_crystal_density_diffrn 1.193
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.889(2)
_cell_length_b 14.084(4)
_cell_length_c 19.986(4)
_cell_angle_alpha 90
_cell_angle_beta 101.38(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.50000 0.4848(4) 0.25000
B2 B 0.4841(4) 0.3363(2) 0.1883(2)
O1 O 0.4868(2) 0.4351(1) 0.1900(1)
O2 O 0.50000 0.2898(2) 0.25000
C1 C 0.50000 0.5959(3) 0.25000
C2 C 0.6008(3) 0.6483(2) 0.3007(1)
C3 C 0.5992(4) 0.7463(2) 0.2990(2)
C4 C 0.50000 0.7977(3) 0.25000
C5 C 0.7146(4) 0.5987(2) 0.3561(2)
C6 C 0.50000 0.9042(4) 0.25000
C7 C 0.4660(3) 0.2817(2) 0.1200(2)
C8 C 0.5313(3) 0.3155(2) 0.0652(2)
C9 C 0.5204(3) 0.2618(2) 0.0062(2)
C10 C 0.4409(3) 0.1761(2) -0.0025(2)
C11 C 0.3725(3) 0.1452(2) 0.0497(2)
C12 C 0.3835(3) 0.1952(2) 0.1107(1)
C13 C 0.6168(4) 0.4085(2) 0.0682(2)
C14 C 0.4282(4) 0.1186(3) -0.0668(2)
C15 C 0.3047(4) 0.1533(2) 0.1641(2)
O1B O 0.5132(2) 0.4351(1) 0.3100(1)
B2B B 0.5159(4) 0.3363(2) 0.3117(2)
C2B C 0.3992(3) 0.6483(2) 0.1993(1)
C3B C 0.4008(4) 0.7463(2) 0.2010(2)
C7B C 0.5340(3) 0.2817(2) 0.3800(2)
C5B C 0.2854(4) 0.5987(2) 0.1439(2)
C8B C 0.4687(3) 0.3155(2) 0.4348(2)
C12B C 0.6165(3) 0.1952(2) 0.3893(1)
C9B C 0.4796(3) 0.2618(2) 0.4938(2)
C13B C 0.3832(4) 0.4085(2) 0.4318(2)
C11B C 0.6275(3) 0.1452(2) 0.4503(2)
C15B C 0.6953(4) 0.1533(2) 0.3359(2)
C10B C 0.5591(3) 0.1761(2) 0.5025(2)
C14B C 0.5718(4) 0.1186(3) 0.5668(2)
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
B1 O1 1.373 1_555 1_555
B2 O1 1.392 1_555 1_555
O2 B2 1.379 1_555 1_555
C1 B1 1.565 1_555 1_555
C2 C1 1.420 1_555 1_555
C3 C2 1.381 1_555 1_555
C4 C3 1.386 1_555 1_555
C5 C2 1.515 1_555 1_555
C6 C4 1.500 1_555 1_555
C7 B2 1.547 1_555 1_555
C8 C7 1.419 1_555 1_555
C9 C8 1.388 1_555 1_555
C10 C9 1.392 1_555 1_555
C11 C10 1.378 1_555 1_555
C12 C7 1.415 1_555 1_555
C13 C8 1.510 1_555 1_555
C14 C10 1.504 1_555 1_555
C15 C12 1.508 1_555 1_555
O1B B1 1.373 1_555 1_555
B2B O2 1.379 1_555 1_555
C2B C1 1.420 1_555 1_555
C3B C4 1.386 1_555 1_555
C7B B2B 1.547 1_555 1_555
C5B C2B 1.515 1_555 1_555
C8B C7B 1.419 1_555 1_555
C12B C7B 1.415 1_555 1_555
C9B C8B 1.388 1_555 1_555
C13B C8B 1.510 1_555 1_555
C11B C12B 1.395 1_555 1_555
C15B C12B 1.508 1_555 1_555
C10B C9B 1.392 1_555 1_555
C14B C10B 1.504 1_555 1_555
C11 C12 1.395 1_555 1_555
O1B B2B 1.392 1_555 1_555
C2B C3B 1.381 1_555 1_555
C11B C10B 1.378 1_555 1_555
#END

data_CSD_CIF_SOKLAF01
_audit_creation_date 2002-01-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOKLAF01
_chemical_formula_sum 'C27 H33 B3 O3'
_chemical_formula_moiety
;
C27 H33 B3 O3
;
_journal_coden_Cambridge 9
_journal_volume 39
_journal_year 2000
_journal_page_first 5763
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.Anulewicz-Ostrowska"
"S.Lulinski"
"J.Serwatowski"
"K.Suwinska"
_chemical_name_systematic
;
1,3,5-Trimesitylboroxine
;
_chemical_melting_point 500.15
_cell_volume   2485.419
_exptl_crystal_density_diffrn 1.17
_exptl_special_details
;
Melting point range 500.15-503.15K
The structure determination in SOKLAF describes the B-O bond as being between 
a single and a double and is represented as delocalised in the 2D
;
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0681
_refine_ls_wR_factor_gt 0.0681
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.991(2)
_cell_length_b 14.081(3)
_cell_length_c 20.024(4)
_cell_angle_alpha 90
_cell_angle_beta 101.36(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.0144(3) 0.9348(1) 0.1902(1)
O2 O 0.00000 0.7906(2) 0.25000
B1 B -0.0161(4) 0.8369(2) 0.1884(2)
B2 B 0.00000 0.9849(3) 0.25000
C1 C -0.0345(3) 0.7819(2) 0.1204(1)
C2 C 0.0306(3) 0.8156(2) 0.0661(1)
C3 C 0.0189(3) 0.7612(2) 0.0068(2)
C4 C -0.0592(3) 0.6762(2) -0.0018(2)
C5 C -0.1263(3) 0.6455(2) 0.0503(2)
C6 C -0.1161(3) 0.6954(2) 0.1108(2)
C7 C 0.1164(4) 0.9085(2) 0.0690(2)
C8 C -0.1966(5) 0.6548(3) 0.1641(2)
C9 C -0.0726(5) 0.6196(3) -0.0669(2)
C10 C 0.00000 1.0960(2) 0.25000
C11 C 0.1010(3) 1.1467(2) 0.2997(1)
C12 C 0.0991(3) 1.2456(2) 0.2983(2)
C13 C 0.00000 1.2960(3) 0.25000
C14 C 0.2161(4) 1.0984(2) 0.3543(2)
C15 C 0.00000 1.4037(3) 0.25000
H1 H 0.0653(3) 0.7829(2) -0.0279(2)
H2 H -0.1807(3) 0.5890(2) 0.0448(2)
H3 H 0.1167(4) 0.9391(2) 0.1118(2)
H4 H 0.0681(4) 0.9490(2) 0.0325(2)
H5 H 0.2190(4) 0.8963(2) 0.0643(2)
H6 H -0.1808(5) 0.6957(3) 0.2032(2)
H7 H -0.1568(5) 0.5929(3) 0.1773(2)
H8 H -0.3033(5) 0.6501(3) 0.1455(2)
H9 H -0.0190(5) 0.6517(3) -0.0972(2)
H10 H -0.1777(5) 0.6137(3) -0.0882(2)
H11 H -0.0298(5) 0.5576(3) -0.0566(2)
H12 H 0.1671(3) 1.2787(2) 0.3311(2)
H13 H 0.2053(4) 1.0308(2) 0.3496(2)
H14 H 0.1996(4) 1.1172(2) 0.3983(2)
H15 H 0.3165(4) 1.1166(2) 0.3497(2)
H16? H 0.0945(64) 1.4265(3) 0.276(6)
H17? H -0.0820(98) 1.4265(3) 0.2699(66)
H18 H -0.013(16) 1.4265(3) 0.2040(6)
B1A B 0.0161(4) 0.8369(2) 0.3116(2)
O1A O 0.0144(3) 0.9348(1) 0.3098(1)
C12A C -0.0991(3) 1.2456(2) 0.2017(2)
C11A C -0.1010(3) 1.1467(2) 0.2003(1)
C14A C -0.2161(4) 1.0984(2) 0.1457(2)
H13A H -0.2053(4) 1.0308(2) 0.1504(2)
H14A H -0.1996(4) 1.1172(2) 0.1017(2)
H15A H -0.3165(4) 1.1166(2) 0.1503(2)
H12A H -0.1671(3) 1.2787(2) 0.1689(2)
H18A H 0.013(16) 1.4265(3) 0.2960(6)
C1A C 0.0345(3) 0.7819(2) 0.3796(1)
C2A C -0.0306(3) 0.8156(2) 0.4339(1)
C3A C -0.0189(3) 0.7612(2) 0.4932(2)
C4A C 0.0592(3) 0.6762(2) 0.5018(2)
C5A C 0.1263(3) 0.6455(2) 0.4497(2)
C6A C 0.1161(3) 0.6954(2) 0.3892(2)
C8A C 0.1966(5) 0.6548(3) 0.3359(2)
H6A H 0.1808(5) 0.6957(3) 0.2968(2)
H7A H 0.1568(5) 0.5929(3) 0.3227(2)
H8A H 0.3033(5) 0.6501(3) 0.3545(2)
H2A H 0.1807(3) 0.5890(2) 0.4552(2)
C9A C 0.0726(5) 0.6196(3) 0.5669(2)
H9A H 0.0190(5) 0.6517(3) 0.5972(2)
H10A H 0.1777(5) 0.6137(3) 0.5882(2)
H11A H 0.0298(5) 0.5576(3) 0.5566(2)
H1A H -0.0653(3) 0.7829(2) 0.5279(2)
C7A C -0.1164(4) 0.9085(2) 0.4310(2)
H3A H -0.1167(4) 0.9391(2) 0.3882(2)
H4A H -0.0681(4) 0.9490(2) 0.4675(2)
H5A H -0.2190(4) 0.8963(2) 0.4357(2)
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
O1 B1 1.379 1_555 1_555
O2 B1 1.377 1_555 1_555
B1 C1 1.547 1_555 1_555
B2 O1 1.374 1_555 1_555
C1 C2 1.414 1_555 1_555
C2 C3 1.399 1_555 1_555
C3 C4 1.381 1_555 1_555
C4 C5 1.374 1_555 1_555
C5 C6 1.388 1_555 1_555
C6 C1 1.415 1_555 1_555
C7 C2 1.514 1_555 1_555
C8 C6 1.515 1_555 1_555
C9 C4 1.512 1_555 1_555
C10 B2 1.564 1_555 1_555
C11 C10 1.403 1_555 1_555
C12 C11 1.393 1_555 1_555
C13 C12 1.376 1_555 1_555
C14 C11 1.511 1_555 1_555
C15 C13 1.517 1_555 1_555
H1 C3 0.930 1_555 1_555
H2 C5 0.929 1_555 1_555
H3 C7 0.959 1_555 1_555
H4 C7 0.961 1_555 1_555
H5 C7 0.961 1_555 1_555
H6 C8 0.960 1_555 1_555
H7 C8 0.959 1_555 1_555
H8 C8 0.961 1_555 1_555
H9 C9 0.959 1_555 1_555
H10 C9 0.961 1_555 1_555
H11 C9 0.960 1_555 1_555
H12 C12 0.930 1_555 1_555
H13 C14 0.960 1_555 1_555
H14 C14 0.959 1_555 1_555
H15 C14 0.960 1_555 1_555
H18 C15 0.961 1_555 1_555
B1A O2 1.377 1_555 1_555
O1A B2 1.374 1_555 1_555
C12A C13 1.376 1_555 1_555
C11A C10 1.403 1_555 1_555
C14A C11A 1.511 1_555 1_555
H13A C14A 0.960 1_555 1_555
H14A C14A 0.959 1_555 1_555
H15A C14A 0.960 1_555 1_555
H12A C12A 0.930 1_555 1_555
H18A C15 0.961 1_555 1_555
C1A B1A 1.547 1_555 1_555
C2A C1A 1.414 1_555 1_555
C3A C2A 1.399 1_555 1_555
C4A C3A 1.381 1_555 1_555
C5A C4A 1.374 1_555 1_555
C6A C1A 1.415 1_555 1_555
C8A C6A 1.515 1_555 1_555
H6A C8A 0.960 1_555 1_555
H7A C8A 0.959 1_555 1_555
H8A C8A 0.961 1_555 1_555
H2A C5A 0.929 1_555 1_555
C9A C4A 1.512 1_555 1_555
H9A C9A 0.959 1_555 1_555
H10A C9A 0.961 1_555 1_555
H11A C9A 0.960 1_555 1_555
H1A C3A 0.930 1_555 1_555
C7A C2A 1.514 1_555 1_555
H3A C7A 0.959 1_555 1_555
H4A C7A 0.961 1_555 1_555
H5A C7A 0.961 1_555 1_555
B1A O1A 1.379 1_555 1_555
C12A C11A 1.393 1_555 1_555
C5A C6A 1.388 1_555 1_555
#END

data_CSD_CIF_SOKLAF02
_audit_creation_date 2011-01-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOKLAF02
_database_code_depnum_ccdc_archive 'CCDC 757641'
_chemical_formula_sum 'C27 H33 B3 O3'
_chemical_formula_moiety
;
C27 H33 B3 O3
;
_journal_coden_Cambridge 1078
_journal_year 2009
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"D.Franz"
"H.-W.Lerner"
"O.Seven"
"M.Bolte"
_chemical_name_systematic
;
Trimesitylboroxin
;
_cell_volume   2441.894
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.191
_exptl_special_details
;
contribution from Institut fur Anorganische Chemie, J. W. Goethe-Universitat 
Max-von-Laue-Str. 7, 60438 Frankfurt Main, Germany
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.8421(6)
_cell_length_b 14.0928(7)
_cell_length_c 19.9902(13)
_cell_angle_alpha 90
_cell_angle_beta 101.393(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.51329(14) 0.43552(8) 0.31005(6)
O2 O 0.50000 0.29046(11) 0.25000
C1 C 0.50000 0.59692(15) 0.25000
C2 C 0.39867(19) 0.64827(11) 0.19898(8)
C3 C 0.4002(2) 0.74709(12) 0.20048(8)
H1 H 0.33060 0.78080 0.16640
C4 C 0.50000 0.79822(16) 0.25000
C5 C 0.2846(2) 0.59936(12) 0.14342(9)
H2 H 0.21650 0.64680 0.11710
H3 H 0.22290 0.55430 0.16400
H4 H 0.34050 0.56530 0.11310
C6 C 0.50000 0.90535(17) 0.25000
H5? H 0.50140 0.92850 0.29630
H6? H 0.40700 0.92850 0.21930
H7? H 0.59160 0.92850 0.23440
C7 C 0.53446(19) 0.28188(11) 0.38054(8)
C8 C 0.46818(19) 0.31541(11) 0.43494(8)
C9 C 0.4802(2) 0.26169(12) 0.49452(8)
H8 H 0.43270 0.28420 0.53010
C10 C 0.56014(19) 0.17587(12) 0.50307(8)
C11 C 0.62826(19) 0.14478(12) 0.45017(9)
H9 H 0.68490 0.08710 0.45560
C12 C 0.61666(19) 0.19488(11) 0.38952(8)
C13 C 0.3830(2) 0.40905(12) 0.43217(9)
H10 H 0.32730 0.41220 0.46990
H11 H 0.30930 0.41400 0.38870
H12 H 0.45710 0.46140 0.43610
C14 C 0.5725(2) 0.11866(14) 0.56748(9)
H13 H 0.50750 0.06200 0.55820
H14 H 0.53810 0.15720 0.60240
H15 H 0.68010 0.09960 0.58380
C15 C 0.6978(2) 0.15420(13) 0.33601(9)
H16 H 0.76720 0.10310 0.35620
H17 H 0.75770 0.20420 0.31920
H18 H 0.62110 0.12900 0.29800
B1 B 0.50000 0.48579(19) 0.25000
B2 B 0.5155(2) 0.33732(13) 0.31167(9)
O1A O 0.48671(14) 0.43552(8) 0.18995(6)
C2A C 0.60133(19) 0.64827(11) 0.30102(8)
C3A C 0.5998(2) 0.74709(12) 0.29952(8)
H1A H 0.66940 0.78080 0.33360
C5A C 0.7154(2) 0.59936(12) 0.35658(9)
H2A H 0.78350 0.64680 0.38290
H3A H 0.77710 0.55430 0.33600
H4A H 0.65950 0.56530 0.38690
C7A C 0.46554(19) 0.28188(11) 0.11946(8)
C8A C 0.53182(19) 0.31541(11) 0.06506(8)
C9A C 0.5198(2) 0.26169(12) 0.00548(8)
H8A H 0.56730 0.28420 -0.03010
C10A C 0.43986(19) 0.17587(12) -0.00307(8)
C11A C 0.37174(19) 0.14478(12) 0.04983(9)
H9A H 0.31510 0.08710 0.04440
C12A C 0.38334(19) 0.19488(11) 0.11048(8)
C13A C 0.6170(2) 0.40905(12) 0.06783(9)
H10A H 0.67270 0.41220 0.03010
H11A H 0.69070 0.41400 0.11130
H12A H 0.54290 0.46140 0.06390
C14A C 0.4275(2) 0.11866(14) -0.06748(9)
H13A H 0.49250 0.06200 -0.05820
H14A H 0.46190 0.15720 -0.10240
H15A H 0.31990 0.09960 -0.08380
C15A C 0.3022(2) 0.15420(13) 0.16399(9)
H16A H 0.23280 0.10310 0.14380
H17A H 0.24230 0.20420 0.18080
H18A H 0.37890 0.12900 0.20200
B2A B 0.4845(2) 0.33732(13) 0.18833(9)
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
O1 B1 1.379 1_555 1_555
O2 B2 1.381 1_555 1_555
C1 C2 1.416 1_555 1_555
C2 C3 1.393 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.390 1_555 1_555
C5 C2 1.511 1_555 1_555
H2 C5 0.980 1_555 1_555
H3 C5 0.979 1_555 1_555
H4 C5 0.980 1_555 1_555
C6 C4 1.510 1_555 1_555
C7 C8 1.415 1_555 1_555
C8 C9 1.397 1_555 1_555
C9 H8 0.949 1_555 1_555
C10 C9 1.394 1_555 1_555
C11 C10 1.387 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C7 1.419 1_555 1_555
C13 C8 1.515 1_555 1_555
H10 C13 0.980 1_555 1_555
H11 C13 0.980 1_555 1_555
H12 C13 0.979 1_555 1_555
C14 C10 1.505 1_555 1_555
H13 C14 0.980 1_555 1_555
H14 C14 0.979 1_555 1_555
H15 C14 0.980 1_555 1_555
C15 C12 1.514 1_555 1_555
H16 C15 0.980 1_555 1_555
H17 C15 0.980 1_555 1_555
H18 C15 0.980 1_555 1_555
B1 C1 1.566 1_555 1_555
B2 O1 1.384 1_555 1_555
O1A B1 1.379 1_555 1_555
C2A C1 1.416 1_555 1_555
C3A C4 1.390 1_555 1_555
H1A C3A 0.950 1_555 1_555
C5A C2A 1.511 1_555 1_555
H2A C5A 0.980 1_555 1_555
H3A C5A 0.979 1_555 1_555
H4A C5A 0.980 1_555 1_555
C7A C8A 1.415 1_555 1_555
C8A C9A 1.397 1_555 1_555
C9A H8A 0.949 1_555 1_555
C10A C9A 1.394 1_555 1_555
C11A C10A 1.387 1_555 1_555
H9A C11A 0.950 1_555 1_555
C12A C7A 1.419 1_555 1_555
C13A C8A 1.515 1_555 1_555
H10A C13A 0.980 1_555 1_555
H11A C13A 0.980 1_555 1_555
H12A C13A 0.979 1_555 1_555
C14A C10A 1.505 1_555 1_555
H13A C14A 0.980 1_555 1_555
H14A C14A 0.979 1_555 1_555
H15A C14A 0.980 1_555 1_555
C15A C12A 1.514 1_555 1_555
H16A C15A 0.980 1_555 1_555
H17A C15A 0.980 1_555 1_555
H18A C15A 0.980 1_555 1_555
B2A O2 1.381 1_555 1_555
C7 B2 1.563 1_555 1_555
C11 C12 1.389 1_555 1_555
O1A B2A 1.384 1_555 1_555
C2A C3A 1.393 1_555 1_555
C7A B2A 1.563 1_555 1_555
C11A C12A 1.389 1_555 1_555
#END

data_CSD_CIF_UMARAB
_audit_creation_date 2004-03-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UMARAB
_database_code_depnum_ccdc_archive 'CCDC 216501'
_chemical_formula_sum 'C21 H21 B3 O6'
_chemical_formula_moiety
;
C21 H21 B3 O6
;
_journal_coden_Cambridge 182
_journal_year 2003
_journal_page_first 2766
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"G.Alcarez"
"L.Euzenat"
"O.Mongin"
"C.Katan"
"I.Ledoux"
"J.Zyss"
"M.Blanchard-Desce"
"M.Vaultier"
_chemical_name_systematic
;
1,3,5-tris(4-Methoxyphenyl)boroxine
;
_cell_volume   2100.667
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.27
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0502
_refine_ls_wR_factor_gt 0.0502
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 9.0568(2)
_cell_length_b 14.1334(4)
_cell_length_c 16.9564(7)
_cell_angle_alpha 90
_cell_angle_beta 104.571(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.0692(3) 0.2618(2) 0.46302(18)
C1 C 0.1326(3) 0.32425(18) 0.40421(15)
C2 C 0.2725(3) 0.30485(19) 0.38807(15)
H1 H 0.32680 0.25170 0.41130
C3 C 0.0570(3) 0.4040(2) 0.36733(18)
H2 H -0.03640 0.41940 0.37730
C4 C 0.1145(3) 0.4621(2) 0.31612(17)
H3 H 0.05930 0.51430 0.29130
C5 C 0.3328(3) 0.3621(2) 0.33872(16)
H4 H 0.42710 0.34750 0.32950
C6 C 0.2549(3) 0.44116(18) 0.30263(15)
C7 C 0.2528(4) 0.5769(2) 0.2182(2)
H5 H 0.31530 0.60670 0.18730
H6 H 0.23770 0.61960 0.25950
H7 H 0.15580 0.56070 0.18250
O1 O 0.3258(2) 0.49363(14) 0.25534(11)
B2 B -0.1149(3) 0.2363(2) 0.54120(17)
C8 C -0.2607(3) 0.26600(17) 0.56601(14)
C9 C -0.3300(3) 0.35243(19) 0.54311(15)
H8 H -0.28590 0.39340 0.51270
C10 C -0.3320(3) 0.20738(19) 0.61135(16)
H9 H -0.28810 0.14920 0.62920
C11 C -0.4654(3) 0.23319(19) 0.63050(17)
H10 H -0.51180 0.19180 0.65950
C12 C -0.4617(3) 0.38049(19) 0.56337(15)
H11 H -0.50360 0.43980 0.54780
C13 C -0.5301(3) 0.31993(18) 0.60678(14)
C14 C -0.7265(4) 0.4321(2) 0.61128(19)
H12 H -0.81870 0.43670 0.62910
H13 H -0.74870 0.44350 0.55370
H14 H -0.65450 0.47830 0.63940
O2 O -0.6634(2) 0.33980(14) 0.62856(12)
B3 B 0.0869(3) 0.1242(2) 0.54726(16)
C15 C 0.1674(3) 0.03170(18) 0.58273(14)
C16 C 0.2903(3) -0.0063(2) 0.55691(14)
H15 H 0.32690 0.02590 0.51790
C17 C 0.1176(3) -0.01969(19) 0.64109(15)
H16 H 0.03550 0.00340 0.65900
C18 C 0.1844(3) -0.1031(2) 0.67353(15)
H17 H 0.14850 -0.13530 0.71280
C19 C 0.3580(3) -0.0901(2) 0.58788(15)
H18 H 0.43870 -0.11430 0.56940
C20 C 0.3055(3) -0.13855(19) 0.64696(14)
C21 C 0.3332(5) -0.2723(3) 0.7359(2)
H19 H 0.39520 -0.32790 0.74960
H20 H 0.22830 -0.29040 0.71590
H21 H 0.34420 -0.23350 0.78350
O3 O 0.3805(2) -0.22045(15) 0.67461(11)
O4 O -0.03922(19) 0.15445(12) 0.57187(10)
O5 O 0.13885(18) 0.17793(12) 0.49191(10)
O6 O -0.05751(19) 0.29039(12) 0.48806(11)
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
B1 C1 1.546 1_555 1_555
C1 C2 1.389 1_555 1_555
C2 H1 0.929 1_555 1_555
C3 C1 1.384 1_555 1_555
H2 C3 0.929 1_555 1_555
C4 C3 1.388 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C2 1.372 1_555 1_555
H4 C5 0.929 1_555 1_555
C6 C4 1.380 1_555 1_555
C7 H5 0.960 1_555 1_555
H6 C7 0.960 1_555 1_555
H7 C7 0.961 1_555 1_555
O1 C6 1.365 1_555 1_555
B2 C8 1.542 1_555 1_555
C8 C9 1.384 1_555 1_555
C9 H8 0.930 1_555 1_555
C10 C8 1.394 1_555 1_555
H9 C10 0.930 1_555 1_555
C11 C10 1.377 1_555 1_555
H10 C11 0.930 1_555 1_555
C12 C9 1.380 1_555 1_555
H11 C12 0.931 1_555 1_555
C13 C11 1.375 1_555 1_555
C14 H12 0.959 1_555 1_555
H13 C14 0.960 1_555 1_555
H14 C14 0.960 1_555 1_555
O2 C13 1.377 1_555 1_555
B3 C15 1.543 1_555 1_555
C15 C16 1.402 1_555 1_555
C16 H15 0.930 1_555 1_555
C17 C15 1.391 1_555 1_555
H16 C17 0.930 1_555 1_555
C18 C17 1.375 1_555 1_555
H17 C18 0.930 1_555 1_555
C19 C16 1.376 1_555 1_555
H18 C19 0.930 1_555 1_555
C20 C18 1.380 1_555 1_555
C21 H19 0.960 1_555 1_555
H20 C21 0.960 1_555 1_555
H21 C21 0.960 1_555 1_555
O3 C20 1.364 1_555 1_555
O4 B2 1.378 1_555 1_555
O5 B1 1.374 1_555 1_555
O6 B1 1.380 1_555 1_555
C5 C6 1.380 1_555 1_555
C7 O1 1.417 1_555 1_555
B2 O6 1.379 1_555 1_555
C12 C13 1.374 1_555 1_555
C14 O2 1.425 1_555 1_555
B3 O5 1.379 1_555 1_555
B3 O4 1.379 1_555 1_555
C19 C20 1.392 1_555 1_555
C21 O3 1.423 1_555 1_555
#END

data_CSD_CIF_UMARAB01
_audit_creation_date 2006-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UMARAB01
_database_code_depnum_ccdc_archive 'CCDC 275668'
_chemical_formula_sum 'C21 H21 B3 O6'
_chemical_formula_moiety
;
C21 H21 B3 O6
;
_journal_coden_Cambridge 580
_journal_volume 25
_journal_year 2006
_journal_page_first 1011
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"M.A.Beckett"
"S.J.Coles"
"M.E.Light"
"L.Fischer"
"B.M.Stiefvater-Thomas"
"K.S.Varma"
_chemical_name_systematic
;
tris(4-Methoxyphenyl)triboroxine
;
_cell_volume   2016.923
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.323
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0476
_refine_ls_wR_factor_gt 0.0476
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 8.9364(3)
_cell_length_b 14.2768(7)
_cell_length_c 16.4278(8)
_cell_angle_alpha 90
_cell_angle_beta 105.78(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.73497(18) 0.67422(10) 0.10185(10)
C2 C 0.69545(18) 0.59522(11) 0.14187(11)
H1 H 0.58860 0.58170 0.13490
C3 C 0.80634(18) 0.53588(11) 0.19131(10)
H2 H 0.77600 0.48340 0.21860
C4 C 0.96237(17) 0.55441(10) 0.20019(9)
C5 C 1.00502(18) 0.63221(11) 0.16118(10)
H3 H 1.11190 0.64470 0.16720
C6 C 0.89351(17) 0.69125(11) 0.11388(10)
H4 H 0.92490 0.74500 0.08870
C7 C 1.0455(2) 0.41744(12) 0.28433(11)
H5 H 0.98640 0.43400 0.32450
H6 H 1.14160 0.38530 0.31440
H7 H 0.98290 0.37590 0.24070
C8 C 0.59150(17) 0.96588(10) -0.07984(9)
C9 C 0.74124(18) 1.00427(11) -0.05221(10)
H8 H 0.81890 0.97180 -0.01080
C10 C 0.77828(18) 1.08777(11) -0.08372(10)
H9 H 0.88010 1.11290 -0.06340
C11 C 0.66603(18) 1.13547(11) -0.14558(10)
C12 C 0.51621(18) 1.09988(11) -0.17425(10)
H10 H 0.43900 1.13250 -0.21580
C13 C 0.48128(18) 1.01578(11) -0.14104(10)
H11 H 0.37890 0.99140 -0.16060
C14 C 0.6023(2) 1.26590(15) -0.23895(12)
H12 H 0.56600 1.22520 -0.28850
H13 H 0.65020 1.32220 -0.25500
H14 H 0.51390 1.28390 -0.21780
C15 C 0.17440(17) 0.73223(10) -0.06545(9)
C16 C 0.05636(18) 0.79242(11) -0.1099(1)
H15 H 0.08380 0.85200 -0.12710
C17 C -0.09839(18) 0.76753(11) -0.12934(10)
H16 H -0.17640 0.81010 -0.15840
C18 C -0.13925(17) 0.67942(11) -0.10601(10)
C19 C -0.02564(17) 0.61716(11) -0.06464(10)
H17 H -0.05320 0.55630 -0.05030
C20 C 0.12862(18) 0.64429(11) -0.04424(10)
H18 H 0.20600 0.60160 -0.01480
C21 C -0.3418(2) 0.56901(11) -0.10772(11)
H19 H -0.29530 0.52220 -0.13700
H20 H -0.45530 0.56390 -0.12670
H21 H -0.30630 0.55810 -0.04660
B1 B 0.6114(2) 0.73680(12) 0.04252(11)
B2 B 0.5453(2) 0.87410(12) -0.04386(11)
B3 B 0.3468(2) 0.76261(12) -0.03843(11)
O1 O 0.65327(11) 0.82070(7) 0.01346(7)
O2 O 0.39293(12) 0.84399(7) -0.06954(6)
O3 O 0.45764(12) 0.70847(7) 0.01675(7)
O4 O 1.08300(12) 0.50051(7) 0.24563(7)
O5 O 0.71434(13) 1.21673(8) -0.17416(7)
O6 O -0.29584(12) 0.66052(8) -0.12636(7)
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
C1 C2 1.398 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.386 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.387 1_555 1_555
C5 C4 1.387 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.398 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 H5 0.980 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C7 0.980 1_555 1_555
C8 C9 1.402 1_555 1_555
C9 H8 0.950 1_555 1_555
C10 C9 1.375 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.396 1_555 1_555
C12 C11 1.389 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C8 1.396 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 H12 0.981 1_555 1_555
H13 C14 0.980 1_555 1_555
H14 C14 0.980 1_555 1_555
C15 C16 1.402 1_555 1_555
C16 H15 0.949 1_555 1_555
C17 C16 1.379 1_555 1_555
H16 C17 0.950 1_555 1_555
C18 C17 1.392 1_555 1_555
C19 C18 1.381 1_555 1_555
H17 C19 0.950 1_555 1_555
C20 C15 1.394 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 H19 0.979 1_555 1_555
H20 C21 0.979 1_555 1_555
H21 C21 0.980 1_555 1_555
B1 C1 1.543 1_555 1_555
B2 C8 1.539 1_555 1_555
B3 C15 1.545 1_555 1_555
O1 B1 1.378 1_555 1_555
O2 B2 1.380 1_555 1_555
O3 B1 1.384 1_555 1_555
O4 C4 1.369 1_555 1_555
O5 C11 1.365 1_555 1_555
O6 C18 1.374 1_555 1_555
C5 C6 1.373 1_555 1_555
C7 O4 1.428 1_555 1_555
C12 C13 1.389 1_555 1_555
C14 O5 1.431 1_555 1_555
C19 C20 1.383 1_555 1_555
C21 O6 1.427 1_555 1_555
B2 O1 1.380 1_555 1_555
B3 O2 1.377 1_555 1_555
B3 O3 1.383 1_555 1_555
#END

data_CSD_CIF_YAYQUL
_audit_creation_date 2006-01-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YAYQUL
_database_code_depnum_ccdc_archive 'CCDC 291935'
_chemical_formula_sum 'C60 H51 B3 Fe3 O3'
_chemical_formula_moiety
;
C48 H39 B3 Fe3 O3,2(C6 H6)
;
_journal_coden_Cambridge 95
_journal_year 2004
_journal_page_first 2657
_journal_name_full 'Izv.Akad.Nauk SSSR,Ser.Khim.(Russ.)(Russ.Chem.Bull.) '
loop_
_publ_author_name
"M.V.Makarov"
"V.P.Dyadchenko"
"M.Yu.Antipin"
_chemical_name_systematic
;
tris(4-Ferrocenylphenyl)boroxine benzene solvate
;
_cell_volume   9879.164
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.371
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'benzene/hexane'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0619
_refine_ls_wR_factor_gt 0.0619
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 10.436(2)
_cell_length_b 23.419(5)
_cell_length_c 40.422(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Fe 1.34
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.20184(8) 0.23944(4) -0.33701(2)
O1 O -0.0403(3) 0.42750(14) -0.19018(8)
B1 B 0.0591(6) 0.3877(3) -0.18890(17)
Fe2 Fe -0.71930(8) 0.58093(4) -0.17969(2)
O2 O -0.0556(3) 0.42677(14) -0.13154(8)
B2 B -0.0971(6) 0.4464(3) -0.16171(19)
Fe3 Fe 0.28730(7) 0.30797(3) 0.033406(19)
O3 O 0.0977(3) 0.36715(14) -0.15913(9)
B3 B 0.0396(6) 0.3843(3) -0.13088(18)
C1 C 0.1185(9) 0.1756(5) -0.3101(2)
H1 H 0.15130 0.16000 -0.28930
C2 C 0.1454(7) 0.1556(3) -0.3403(3)
H2 H 0.20200 0.12320 -0.34510
C3 C 0.0808(8) 0.1873(4) -0.3635(2)
H3 H 0.08540 0.18120 -0.38740
C4 C 0.0101(8) 0.2334(4) -0.3475(4)
H4 H -0.04710 0.26190 -0.35740
C5 C 0.0356(9) 0.2220(5) -0.3131(3)
H5 H 0.00110 0.24410 -0.29460
C6 C 0.3734(5) 0.2582(2) -0.31551(15)
H6 H 0.41280 0.23740 -0.29710
C7 C 0.3909(5) 0.2467(3) -0.34874(17)
H7 H 0.44500 0.21630 -0.35790
C8 C 0.3183(6) 0.2861(3) -0.36720(16)
H8 H 0.31320 0.28800 -0.39140
C9 C 0.2533(5) 0.3215(2) -0.34495(15)
H9 H 0.19460 0.35240 -0.35110
C10 C 0.2849(5) 0.3061(2) -0.31248(14)
C11 C 0.2340(5) 0.3277(2) -0.28119(13)
C12 C 0.2749(5) 0.3090(2) -0.25075(15)
H10 H 0.34140 0.28260 -0.24970
C13 C 0.2208(5) 0.3279(2) -0.22185(13)
H11 H 0.25160 0.31400 -0.20180
C14 C 0.1210(5) 0.3675(2) -0.22156(13)
C15 C 0.0831(5) 0.3879(2) -0.25218(15)
H12 H 0.01930 0.41560 -0.25310
C16 C 0.1365(5) 0.3686(2) -0.28151(13)
H13 H 0.10730 0.38300 -0.30160
C17 C -0.7699(7) 0.5161(3) -0.21013(17)
H14 H -0.73400 0.50830 -0.23210
C18 C -0.8795(7) 0.5505(3) -0.2032(2)
H15 H -0.93070 0.57120 -0.21960
C19 C -0.8965(6) 0.5520(3) -0.16983(19)
H16 H -0.96400 0.57280 -0.15800
C20 C -0.8037(6) 0.5146(2) -0.15536(16)
H17 H -0.79500 0.50610 -0.13170
C21 C -0.7265(5) 0.4937(2) -0.18031(18)
H18 H -0.65350 0.46790 -0.17750
C22 C -0.5834(7) 0.6270(3) -0.20250(19)
H19 H -0.55040 0.62010 -0.22490
C23 C -0.6881(7) 0.6622(3) -0.1944(2)
H20 H -0.74080 0.68350 -0.21020
C24 C -0.7050(6) 0.6618(2) -0.1603(2)
H21 H -0.77250 0.68210 -0.14820
C25 C -0.6104(6) 0.6249(3) -0.14599(17)
H22 H -0.60060 0.61580 -0.12250
C26 C -0.5315(6) 0.6041(3) -0.17270(18)
C27 C -0.4233(5) 0.5628(3) -0.16903(17)
C28 C -0.3519(6) 0.5480(3) -0.19665(15)
H23 H -0.37340 0.56310 -0.21720
C29 C -0.2491(5) 0.5112(3) -0.19404(14)
H24 H -0.20350 0.50140 -0.21300
C30 C -0.2127(5) 0.4886(2) -0.16404(14)
C31 C -0.2850(5) 0.5038(2) -0.13646(14)
H25 H -0.26320 0.48920 -0.11580
C32 C -0.3888(5) 0.5402(2) -0.13929(15)
H26 H -0.43590 0.54950 -0.12050
C33 C 0.3000(6) 0.3912(2) 0.04759(19)
H27 H 0.22800 0.41750 0.05080
C34 C 0.3548(7) 0.3559(3) 0.07193(17)
H28 H 0.32720 0.35310 0.09510
C35 C 0.4552(6) 0.3249(3) 0.05716(19)
H29 H 0.51010 0.29680 0.06820
C36 C 0.4626(6) 0.3412(3) 0.02326(18)
H30 H 0.52400 0.32690 0.00690
C37 C 0.3663(7) 0.3818(3) 0.01784(17)
H31 H 0.34830 0.40070 -0.00330
C38 C 0.1014(5) 0.2892(2) 0.02788(14)
H32 H 0.03000 0.31560 0.03160
C39 C 0.1530(6) 0.2522(2) 0.05144(16)
H33 H 0.12570 0.24900 0.07460
C40 C 0.2571(6) 0.2218(2) 0.03651(16)
H34 H 0.31290 0.19390 0.04740
C41 C 0.2641(6) 0.2395(2) 0.00285(15)
H35 H 0.32660 0.22600 -0.01350
C42 C 0.1666(5) 0.2805(2) -0.00305(16)
C43 C 0.1413(5) 0.3097(2) -0.03512(14)
C44 C 0.0563(5) 0.3548(2) -0.03736(14)
H36 H 0.01950 0.36940 -0.01820
C45 C 0.0253(5) 0.3783(2) -0.06741(16)
H37 H -0.03280 0.40840 -0.06800
C46 C 0.0769(5) 0.3591(2) -0.09681(13)
C47 C 0.1648(5) 0.3140(2) -0.09453(14)
H38 H 0.20290 0.29980 -0.11360
C48 C 0.1950(5) 0.2906(2) -0.06435(15)
H39 H 0.25380 0.26080 -0.06360
C49 C -0.2139(7) 0.4074(3) 0.0302(2)
H40 H -0.27280 0.39530 0.01440
C50 C -0.2079(7) 0.3821(3) 0.0594(2)
H41 H -0.26430 0.35240 0.06410
C51 C -0.0381(7) 0.4439(5) 0.0756(2)
H42 H 0.02090 0.45650 0.09120
C52 C -0.5200(8) 0.4930(3) -0.05262(18)
H43 H -0.53330 0.52800 -0.04230
C53 C -0.4109(8) 0.4643(4) -0.04686(19)
H44 H -0.34950 0.47940 -0.03270
C54 C -0.5906(8) 0.4213(4) -0.0878(2)
H45 H -0.65340 0.40650 -0.10170
C55 C -0.0466(9) 0.4688(4) 0.0457(3)
H46 H 0.00840 0.49850 0.04030
C56 C -0.1210(8) 0.3984(4) 0.08245(19)
H47 H -0.11660 0.37960 0.10270
C57 C -0.6093(7) 0.4723(4) -0.07274(19)
H48 H -0.68420 0.49280 -0.07650
C58 C -0.3905(8) 0.4138(4) -0.0616(2)
H49 H -0.31480 0.39420 -0.05730
C59 C -0.1347(10) 0.4506(4) 0.0236(2)
H50 H -0.14030 0.46880 0.00320
C60 C -0.4782(11) 0.3907(3) -0.0825(3)
H51 H -0.46360 0.35590 -0.09290
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
Fe1 C1 2.043 1_555 1_555
O1 B1 1.396 1_555 1_555
B1 O3 1.357 1_555 1_555
Fe2 C17 2.024 1_555 1_555
O2 B2 1.373 1_555 1_555
B2 O1 1.368 1_555 1_555
Fe3 C33 2.036 1_555 1_555
O3 B3 1.354 1_555 1_555
B3 O2 1.406 1_555 1_555
C1 H1 0.979 1_555 1_555
C2 Fe1 2.054 1_555 1_555
H2 C2 0.981 1_555 1_555
C3 Fe1 2.057 1_555 1_555
H3 C3 0.978 1_555 1_555
C4 Fe1 2.050 1_555 1_555
H4 C4 0.981 1_555 1_555
C5 Fe1 2.027 1_555 1_555
H5 C5 0.978 1_555 1_555
C6 Fe1 2.038 1_555 1_555
H6 C6 0.980 1_555 1_555
C7 Fe1 2.036 1_555 1_555
H7 C7 0.981 1_555 1_555
C8 Fe1 2.040 1_555 1_555
H8 C8 0.981 1_555 1_555
C9 Fe1 2.021 1_555 1_555
H9 C9 0.980 1_555 1_555
C10 Fe1 2.042 1_555 1_555
C11 C10 1.462 1_555 1_555
C12 C11 1.374 1_555 1_555
H10 C12 0.930 1_555 1_555
C13 C12 1.371 1_555 1_555
H11 C13 0.931 1_555 1_555
C14 B1 1.544 1_555 1_555
C15 C14 1.384 1_555 1_555
H12 C15 0.930 1_555 1_555
C16 C11 1.397 1_555 1_555
H13 C16 0.931 1_555 1_555
C17 H14 0.981 1_555 1_555
C18 Fe2 2.051 1_555 1_555
H15 C18 0.980 1_555 1_555
C19 Fe2 2.009 1_555 1_555
H16 C19 0.981 1_555 1_555
C20 Fe2 2.039 1_555 1_555
H17 C20 0.981 1_555 1_555
C21 Fe2 2.044 1_555 1_555
H18 C21 0.979 1_555 1_555
C22 Fe2 2.006 1_555 1_555
H19 C22 0.982 1_555 1_555
C23 Fe2 2.020 1_555 1_555
H20 C23 0.979 1_555 1_555
C24 Fe2 2.055 1_555 1_555
H21 C24 0.981 1_555 1_555
C25 Fe2 2.051 1_555 1_555
H22 C25 0.978 1_555 1_555
C26 Fe2 2.053 1_555 1_555
C27 C26 1.494 1_555 1_555
C28 C27 1.386 1_555 1_555
H23 C28 0.930 1_555 1_555
C29 C28 1.380 1_555 1_555
H24 C29 0.931 1_555 1_555
C30 B2 1.562 1_555 1_555
C31 C30 1.392 1_555 1_555
H25 C31 0.931 1_555 1_555
C32 C27 1.362 1_555 1_555
H26 C32 0.931 1_555 1_555
C33 H27 0.980 1_555 1_555
C34 Fe3 2.045 1_555 1_555
H28 C34 0.982 1_555 1_555
C35 Fe3 2.037 1_555 1_555
H29 C35 0.980 1_555 1_555
C36 Fe3 2.030 1_555 1_555
H30 C36 0.980 1_555 1_555
C37 Fe3 2.016 1_555 1_555
H31 C37 0.981 1_555 1_555
C38 Fe3 2.002 1_555 1_555
H32 C38 0.980 1_555 1_555
C39 Fe3 2.050 1_555 1_555
H33 C39 0.981 1_555 1_555
C40 Fe3 2.046 1_555 1_555
H34 C40 0.980 1_555 1_555
C41 Fe3 2.038 1_555 1_555
H35 C41 0.981 1_555 1_555
C42 Fe3 2.043 1_555 1_555
C43 C42 1.489 1_555 1_555
C44 C43 1.382 1_555 1_555
H36 C44 0.930 1_555 1_555
C45 C44 1.372 1_555 1_555
H37 C45 0.930 1_555 1_555
C46 B3 1.548 1_555 1_555
C47 C46 1.402 1_555 1_555
H38 C47 0.929 1_555 1_555
C48 C43 1.382 1_555 1_555
H39 C48 0.930 1_555 1_555
C49 H40 0.931 1_555 1_555
C50 C49 1.322 1_555 1_555
H41 C50 0.931 1_555 1_555
C51 H42 0.929 1_555 1_555
C52 H43 0.930 1_555 1_555
C53 C52 1.342 1_555 1_555
H44 C53 0.929 1_555 1_555
C54 H45 0.930 1_555 1_555
C55 C51 1.345 1_555 1_555
H46 C55 0.928 1_555 1_555
C56 C50 1.355 1_555 1_555
H47 C56 0.931 1_555 1_555
C57 C52 1.329 1_555 1_555
H48 C57 0.930 1_555 1_555
C58 C53 1.341 1_555 1_555
H49 C58 0.930 1_555 1_555
C59 C49 1.333 1_555 1_555
H50 C59 0.930 1_555 1_555
C60 C54 1.391 1_555 1_555
H51 C60 0.930 1_555 1_555
C1 C2 1.337 1_555 1_555
C1 C5 1.394 1_555 1_555
C2 C3 1.373 1_555 1_555
C3 C4 1.459 1_555 1_555
C4 C5 1.441 1_555 1_555
C6 C7 1.382 1_555 1_555
C6 C10 1.458 1_555 1_555
C7 C8 1.408 1_555 1_555
C8 C9 1.399 1_555 1_555
C9 C10 1.401 1_555 1_555
C13 C14 1.395 1_555 1_555
C15 C16 1.386 1_555 1_555
C17 C18 1.427 1_555 1_555
C17 C21 1.390 1_555 1_555
C18 C19 1.361 1_555 1_555
C19 C20 1.431 1_555 1_555
C20 C21 1.381 1_555 1_555
C22 C23 1.407 1_555 1_555
C22 C26 1.425 1_555 1_555
C23 C24 1.390 1_555 1_555
C24 C25 1.434 1_555 1_555
C25 C26 1.443 1_555 1_555
C29 C30 1.377 1_555 1_555
C31 C32 1.383 1_555 1_555
C33 C34 1.407 1_555 1_555
C33 C37 1.405 1_555 1_555
C34 C35 1.408 1_555 1_555
C35 C36 1.425 1_555 1_555
C36 C37 1.401 1_555 1_555
C38 C39 1.396 1_555 1_555
C38 C42 1.438 1_555 1_555
C39 C40 1.432 1_555 1_555
C40 C41 1.424 1_555 1_555
C41 C42 1.419 1_555 1_555
C45 C46 1.380 1_555 1_555
C47 C48 1.374 1_555 1_555
C51 C56 1.400 1_555 1_555
C54 C57 1.355 1_555 1_555
C55 C59 1.351 1_555 1_555
C58 C60 1.358 1_555 1_555
#END

data_CSD_CIF_ZUYSUJ
_audit_creation_date 2016-01-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUYSUJ
_database_code_depnum_ccdc_archive 'CCDC 1426757'
_chemical_formula_sum 'C21 H15 B3 Br3 F3 O3'
_chemical_formula_moiety
;
C21 H15 B3 Br3 F3 O3
;
_journal_coden_Cambridge 4
_journal_volume 137
_journal_year 2015
_journal_page_first 15402
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.Axthelm"
"H.Gorls"
"U.S.Schubert"
"A.Schiller"
_chemical_name_systematic
;
tris(2-(bromomethyl)-4-fluorophenyl)boroxin
;
_cell_volume   4502.876
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.901
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0282
_refine_ls_wR_factor_gt 0.0282
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.6558(2)
_cell_length_b 13.8575(3)
_cell_length_c 22.2655(4)
_cell_angle_alpha 90
_cell_angle_beta 95.266(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Br 1.21
F 0.64
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.62491(18) 0.5224(2) 0.62195(12)
B2 B 0.63968(19) 0.6761(2) 0.67163(12)
B3 B 0.62729(18) 0.6673(2) 0.56291(12)
Br1 Br 0.733417(17) 0.389798(19) 0.494808(11)
Br2 Br 0.587743(18) 0.549326(19) 0.829532(12)
Br3 Br 0.486653(17) 0.891826(18) 0.559045(11)
F1 F 0.57146(11) 0.12053(11) 0.65995(8)
F2 F 0.67232(11) 0.95213(11) 0.86150(7)
F3 F 0.65532(11) 0.82640(11) 0.33001(6)
O1 O 0.64067(12) 0.57691(12) 0.67397(7)
O2 O 0.63199(12) 0.71976(12) 0.61544(8)
O3 O 0.62075(12) 0.56801(12) 0.56684(7)
C1 C 0.60959(16) 0.41128(18) 0.62792(11)
C2 C 0.60256(17) 0.37566(19) 0.68639(11)
H1 H 0.608(2) 0.421(2) 0.7171(15)
C3 C 0.58940(17) 0.27852(19) 0.69808(12)
H2 H 0.585(2) 0.257(2) 0.7358(15)
C4 C 0.58364(16) 0.21648(18) 0.65007(12)
C5 C 0.59037(16) 0.24618(18) 0.59126(11)
H3 H 0.585(2) 0.201(2) 0.5586(14)
C6 C 0.60253(15) 0.34421(18) 0.57975(11)
C7 C 0.60587(17) 0.37255(18) 0.51487(11)
H4 H 0.5827(18) 0.322(2) 0.4853(12)
H5 H 0.576(2) 0.432(2) 0.5036(13)
C8 C 0.64655(16) 0.74471(17) 0.72754(11)
C9 C 0.62622(19) 0.84235(19) 0.71535(11)
H6 H 0.607(2) 0.862(3) 0.6758(17)
C10 C 0.63292(19) 0.91283(19) 0.75978(12)
H7 H 0.617(2) 0.979(2) 0.7516(14)
C11 C 0.66103(17) 0.88404(18) 0.81774(11)
C12 C 0.67979(16) 0.78904(19) 0.83301(11)
H8 H 0.698(2) 0.771(2) 0.8746(14)
C13 C 0.67288(16) 0.71891(18) 0.78797(11)
C14 C 0.69711(16) 0.61742(18) 0.80642(11)
H9 H 0.7180(19) 0.579(2) 0.7745(13)
H10 H 0.738(2) 0.613(2) 0.8420(14)
C15 C 0.63000(15) 0.71589(17) 0.50015(10)
C16 C 0.64095(17) 0.65511(18) 0.45077(11)
H11 H 0.6432(18) 0.589(2) 0.4569(13)
C17 C 0.64940(17) 0.69134(18) 0.39316(11)
H12 H 0.657(2) 0.650(2) 0.3621(14)
C18 C 0.64603(16) 0.78938(18) 0.38571(10)
C19 C 0.63411(16) 0.85326(18) 0.43188(11)
H13 H 0.6305(19) 0.916(2) 0.4248(13)
C20 C 0.62628(15) 0.81637(17) 0.48973(10)
C21 C 0.61470(16) 0.88898(18) 0.53823(11)
H14 H 0.651(2) 0.873(2) 0.5744(14)
H15 H 0.624(2) 0.956(2) 0.5242(14)
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
B1 O1 1.384 1_555 1_555
B2 O1 1.376 1_555 1_555
B3 O2 1.373 1_555 1_555
Br1 C7 1.976 1_555 1_555
Br2 C14 1.969 1_555 1_555
Br3 C21 1.974 1_555 1_555
F1 C4 1.362 1_555 1_555
F2 C11 1.356 1_555 1_555
F3 C18 1.360 1_555 1_555
O2 B2 1.385 1_555 1_555
O3 B1 1.377 1_555 1_555
C1 B1 1.564 1_555 1_555
C2 C1 1.405 1_555 1_555
H1 C2 0.927 1_555 1_555
C3 C2 1.388 1_555 1_555
H2 C3 0.899 1_555 1_555
C4 C3 1.368 1_555 1_555
C5 C4 1.385 1_555 1_555
H3 C5 0.957 1_555 1_555
C6 C1 1.416 1_555 1_555
C7 C6 1.502 1_555 1_555
H4 C7 0.999 1_555 1_555
H5 C7 0.956 1_555 1_555
C8 B2 1.562 1_555 1_555
C9 C8 1.407 1_555 1_555
H6 C9 0.940 1_555 1_555
C10 C9 1.387 1_555 1_555
H7 C10 0.959 1_555 1_555
C11 C10 1.377 1_555 1_555
C12 C11 1.381 1_555 1_555
H8 C12 0.973 1_555 1_555
C13 C8 1.411 1_555 1_555
C14 C13 1.499 1_555 1_555
H9 C14 0.960 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 B3 1.555 1_555 1_555
C16 C15 1.406 1_555 1_555
H11 C16 0.926 1_555 1_555
C17 C16 1.394 1_555 1_555
H12 C17 0.913 1_555 1_555
C18 C17 1.369 1_555 1_555
C19 C18 1.380 1_555 1_555
H13 C19 0.884 1_555 1_555
C20 C15 1.412 1_555 1_555
C21 C20 1.497 1_555 1_555
H14 C21 0.950 1_555 1_555
H15 C21 0.993 1_555 1_555
B3 O3 1.383 1_555 1_555
C5 C6 1.397 1_555 1_555
C12 C13 1.393 1_555 1_555
C19 C20 1.400 1_555 1_555
#END

data_CSD_CIF_FIPDOX04
_audit_creation_date 2016-11-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIPDOX04
_database_code_depnum_ccdc_archive 'CCDC 1519392'
_chemical_formula_sum 'C18 H15 B3 O3'
_chemical_formula_moiety
;
C18 H15 B3 O3
;
_journal_coden_Cambridge 1078
_journal_year 2016
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"Zhaofei Chai"
_chemical_name_systematic
;
2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane
;
_cell_volume   1604.348
_exptl_crystal_colour 'pale colorless'
_exptl_crystal_density_diffrn 1.291
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0534
_refine_ls_wR_factor_gt 0.0534
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.6824(5)
_cell_length_b 13.2062(7)
_cell_length_c 11.5423(7)
_cell_angle_alpha 90
_cell_angle_beta 99.843(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.85271(10) 0.46576(8) 0.72387(9)
O2 O 0.74456(10) 0.50360(8) 0.53064(9)
O3 O 0.6777(1) 0.57956(9) 0.69709(9)
C1 C 0.75858(14) 0.51565(12) 0.90427(13)
C2 C 0.66141(14) 0.56372(13) 0.95070(14)
H1 H 0.60000 0.60060 0.90130
C3 C 0.65559(15) 0.55697(13) 1.06967(14)
H2 H 0.58990 0.58840 1.09940
C4 C 0.74775(15) 0.50338(13) 1.14406(14)
H3 H 0.74450 0.49980 1.22400
C5 C 0.84467(15) 0.45508(13) 1.10009(14)
H4 H 0.90660 0.41930 1.15030
C6 C 0.84902(14) 0.46034(12) 0.98074(14)
H5 H 0.91310 0.42650 0.95120
C7 C 0.93464(14) 0.38465(12) 0.55176(13)
C8 C 1.04360(15) 0.34586(12) 0.62156(14)
H6 H 1.06160 0.36310 0.70080
C9 C 1.12568(15) 0.28217(13) 0.57523(15)
H7 H 1.19780 0.25700 0.62320
C10 C 1.09999(16) 0.25615(13) 0.45716(15)
H8 H 1.15460 0.21330 0.42580
C11 C 0.99295(17) 0.29412(14) 0.38637(15)
H9 H 0.97560 0.27660 0.30720
C12 C 0.91151(16) 0.35796(13) 0.43257(14)
H10 H 0.84030 0.38360 0.38370
C13 C 0.55867(14) 0.62712(12) 0.49560(13)
C14 C 0.53380(15) 0.61140(13) 0.37370(14)
H11 H 0.58360 0.56600 0.33990
C15 C 0.43609(15) 0.66252(13) 0.30293(14)
H12 H 0.42000 0.65050 0.22240
C16 C 0.36252(15) 0.73131(13) 0.35167(15)
H13 H 0.29770 0.76610 0.30380
C17 C 0.38553(16) 0.74836(13) 0.47216(15)
H14 H 0.33640 0.79480 0.50520
C18 C 0.48193(15) 0.69590(13) 0.54292(14)
H15 H 0.49580 0.70670 0.62370
B1 B 0.76377(16) 0.52121(14) 0.77054(16)
B2 B 0.84155(17) 0.45418(14) 0.60337(16)
B3 B 0.66444(17) 0.56812(14) 0.57651(16)
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
O1 B1 1.380 1_555 1_555
O2 B2 1.381 1_555 1_555
O3 B1 1.375 1_555 1_555
C1 C2 1.399 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.388 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.385 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.384 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.398 1_555 1_555
H5 C6 0.930 1_555 1_555
C7 C8 1.395 1_555 1_555
C8 H6 0.930 1_555 1_555
C9 C8 1.387 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.387 1_555 1_555
H8 C10 0.929 1_555 1_555
C11 C10 1.381 1_555 1_555
H9 C11 0.930 1_555 1_555
C12 C7 1.401 1_555 1_555
H10 C12 0.930 1_555 1_555
C13 C14 1.402 1_555 1_555
C14 H11 0.930 1_555 1_555
C15 C14 1.386 1_555 1_555
H12 C15 0.930 1_555 1_555
C16 C15 1.382 1_555 1_555
H13 C16 0.930 1_555 1_555
C17 C16 1.389 1_555 1_555
H14 C17 0.930 1_555 1_555
C18 C13 1.396 1_555 1_555
H15 C18 0.930 1_555 1_555
B1 C1 1.556 1_555 1_555
B2 O1 1.384 1_555 1_555
B3 O2 1.376 1_555 1_555
O3 B3 1.383 1_555 1_555
C5 C6 1.388 1_555 1_555
C7 B2 1.546 1_555 1_555
C11 C12 1.382 1_555 1_555
C13 B3 1.548 1_555 1_555
C17 C18 1.386 1_555 1_555
#END

data_CSD_CIF_SOKLAF03
_audit_creation_date 2016-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOKLAF03
_database_code_depnum_ccdc_archive 'CCDC 1518501'
_chemical_formula_sum 'C27 H33 B3 O3'
_chemical_formula_moiety
;
C27 H33 B3 O3
;
_journal_coden_Cambridge 1078
_journal_year 2016
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"R.J.Blagg"
"G.G.Wildgoose"
_chemical_name_systematic
;
2,4,6-trimesityl-1,3,5,2,4,6-trioxatriborinane
;
_cell_volume   2389.471
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.217
_exptl_crystal_description 'Cut Block'
_exptl_crystal_preparation 'chloroform / petroleum ether'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0413
_refine_ls_wR_factor_gt 0.0413
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.73865(19)
_cell_length_b 14.0183(3)
_cell_length_c 19.8941(6)
_cell_angle_alpha 90
_cell_angle_beta 101.340(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.51229(10) 0.56426(5) 0.31026(4)
O2 O 0.50000 0.70993(8) 0.25000
C1 C 0.53402(12) 0.71839(7) 0.38070(5)
C2 C 0.46769(12) 0.68454(8) 0.43545(5)
C3 C 0.47956(12) 0.73841(8) 0.49509(6)
H1 H 0.43125 0.71584 0.53085
C4 C 0.56027(12) 0.82430(8) 0.50356(6)
C5 C 0.62956(12) 0.85584(8) 0.45053(6)
H2 H 0.68749 0.91362 0.45615
C6 C 0.61686(12) 0.80561(8) 0.38955(6)
C7 C 0.38147(14) 0.59066(8) 0.43260(6)
H3 H 0.30830 0.58527 0.38861
H4 H 0.32372 0.58789 0.47009
H5 H 0.45651 0.53796 0.43726
C8 C 0.57366(14) 0.88174(9) 0.56819(6)
H6 H 0.68259 0.90084 0.58428
H7 H 0.53912 0.84308 0.60346
H8 H 0.50802 0.93877 0.55900
C9 C 0.69830(15) 0.84599(8) 0.33569(6)
H9 H 0.75776 0.79540 0.31847
H10 H 0.76949 0.89698 0.35585
H11 H 0.62058 0.87185 0.29777
C10 C 0.50000 0.40257(10) 0.25000
C11 C 0.39914(12) 0.35132(8) 0.19849(5)
C12 C 0.39990(12) 0.25194(8) 0.19975(5)
H12 H 0.33007 0.21810 0.16531
C13 C 0.50000 0.20097(11) 0.25000
C14 C 0.28545(13) 0.40038(8) 0.14231(6)
H13 H 0.22204 0.44562 0.16261
H14 H 0.21734 0.35270 0.11552
H15 H 0.34307 0.43471 0.11228
C15 C 0.50000 0.09337(11) 0.25000
B1 B 0.51494(14) 0.66263(9) 0.31155(6)
B2 B 0.50000 0.51406(12) 0.25000
H16? H 0.42801 0.07007 0.27836
H17? H 0.60553 0.07007 0.26868
H18? H 0.46646 0.07006 0.20296
O1A O 0.48771(10) 0.56426(5) 0.18974(4)
C1A C 0.46598(12) 0.71839(7) 0.11930(5)
C2A C 0.53231(12) 0.68454(8) 0.06455(5)
C3A C 0.52044(12) 0.73841(8) 0.00491(6)
H1A H 0.56875 0.71584 -0.03085
C4A C 0.43973(12) 0.82430(8) -0.00356(6)
C5A C 0.37044(12) 0.85584(8) 0.04947(6)
H2A H 0.31251 0.91362 0.04385
C6A C 0.38314(12) 0.80561(8) 0.11045(6)
C7A C 0.61853(14) 0.59066(8) 0.06740(6)
H3A H 0.69170 0.58527 0.11139
H4A H 0.67628 0.58789 0.02991
H5A H 0.54349 0.53796 0.06274
C8A C 0.42634(14) 0.88174(9) -0.06819(6)
H6A H 0.31741 0.90084 -0.08428
H7A H 0.46088 0.84308 -0.10346
H8A H 0.49198 0.93877 -0.05900
C9A C 0.30170(15) 0.84599(8) 0.16431(6)
H9A H 0.24224 0.79540 0.18153
H10A H 0.23051 0.89698 0.14415
H11A H 0.37942 0.87185 0.20223
C11A C 0.60086(12) 0.35132(8) 0.30151(5)
C12A C 0.60010(12) 0.25194(8) 0.30025(5)
H12A H 0.66993 0.21810 0.33469
C14A C 0.71455(13) 0.40038(8) 0.35769(6)
H13A H 0.77796 0.44562 0.33739
H14A H 0.78266 0.35270 0.38448
H15A H 0.65693 0.43471 0.38772
B1A B 0.48506(14) 0.66263(9) 0.18845(6)
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
O1 B1 1.379 1_555 1_555
O2 B1 1.376 1_555 1_555
C1 C2 1.413 1_555 1_555
C2 C3 1.393 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.389 1_555 1_555
C5 C4 1.388 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.414 1_555 1_555
C7 C2 1.512 1_555 1_555
H3 C7 0.980 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.980 1_555 1_555
C8 C4 1.502 1_555 1_555
H6 C8 0.980 1_555 1_555
H7 C8 0.980 1_555 1_555
H8 C8 0.980 1_555 1_555
C9 C6 1.508 1_555 1_555
H9 C9 0.980 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C9 0.980 1_555 1_555
C10 C11 1.410 1_555 1_555
C11 C12 1.393 1_555 1_555
C12 H12 0.950 1_555 1_555
C13 C12 1.390 1_555 1_555
C14 C11 1.507 1_555 1_555
H13 C14 0.980 1_555 1_555
H14 C14 0.980 1_555 1_555
H15 C14 0.980 1_555 1_555
C15 C13 1.508 1_555 1_555
B1 C1 1.562 1_555 1_555
B2 O1 1.376 1_555 1_555
O1A B2 1.376 1_555 1_555
C1A C2A 1.413 1_555 1_555
C2A C3A 1.393 1_555 1_555
C3A H1A 0.950 1_555 1_555
C4A C3A 1.389 1_555 1_555
C5A C4A 1.388 1_555 1_555
H2A C5A 0.950 1_555 1_555
C6A C1A 1.414 1_555 1_555
C7A C2A 1.512 1_555 1_555
H3A C7A 0.980 1_555 1_555
H4A C7A 0.980 1_555 1_555
H5A C7A 0.980 1_555 1_555
C8A C4A 1.502 1_555 1_555
H6A C8A 0.980 1_555 1_555
H7A C8A 0.980 1_555 1_555
H8A C8A 0.980 1_555 1_555
C9A C6A 1.508 1_555 1_555
H9A C9A 0.980 1_555 1_555
H10A C9A 0.980 1_555 1_555
H11A C9A 0.980 1_555 1_555
C11A C10 1.410 1_555 1_555
C12A C13 1.390 1_555 1_555
H12A C12A 0.950 1_555 1_555
C14A C11A 1.507 1_555 1_555
H13A C14A 0.980 1_555 1_555
H14A C14A 0.980 1_555 1_555
H15A C14A 0.980 1_555 1_555
B1A O2 1.376 1_555 1_555
C5 C6 1.388 1_555 1_555
C10 B2 1.563 1_555 1_555
O1A B1A 1.379 1_555 1_555
C1A B1A 1.562 1_555 1_555
C5A C6A 1.388 1_555 1_555
C11A C12A 1.393 1_555 1_555
#END
