#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300646.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300646
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051713r
_journal_year                    2006
_chemical_formula_sum            'C30 H27 B F15 O P'
_chemical_formula_weight         730.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.543(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.488(3)
_cell_length_b                   21.574(3)
_cell_length_c                   19.979(3)
_cell_measurement_temperature    296(2)
_cell_volume                     6209.7(18)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.562
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.29803(4) 0.15825(3) 0.33689(3) 0.05192(18) Uani 1 1 d . . .
O1 O 0.18945(10) 0.06782(7) 0.48367(7) 0.0487(4) Uani 1 1 d . . .
B1 B 0.22700(17) 0.02973(12) 0.54829(13) 0.0440(6) Uani 1 1 d . . .
F1 F 0.27758(10) 0.15984(6) 0.57935(8) 0.0701(4) Uani 1 1 d . . .
F2 F 0.44331(13) 0.20785(8) 0.65078(10) 0.0976(6) Uani 1 1 d . . .
F3 F 0.59519(11) 0.13361(11) 0.70595(10) 0.1074(7) Uani 1 1 d . . .
F4 F 0.57458(11) 0.00838(10) 0.68779(10) 0.1046(7) Uani 1 1 d . . .
F5 F 0.41130(10) -0.04120(7) 0.61810(8) 0.0740(4) Uani 1 1 d . . .
F6 F 0.32605(11) -0.01970(7) 0.46269(8) 0.0740(4) Uani 1 1 d . . .
F7 F 0.31213(14) -0.13187(9) 0.40433(10) 0.0974(6) Uani 1 1 d . . .
F8 F 0.20207(14) -0.21966(7) 0.42999(10) 0.0958(6) Uani 1 1 d . . .
F9 F 0.10944(12) -0.19314(7) 0.51834(9) 0.0794(5) Uani 1 1 d . . .
F10 F 0.11957(9) -0.08164(6) 0.57584(8) 0.0624(4) Uani 1 1 d . . .
F11 F 0.28013(9) -0.02954(6) 0.68813(7) 0.0570(3) Uani 1 1 d . . .
F12 F 0.23127(11) 0.00308(7) 0.79818(7) 0.0729(4) Uani 1 1 d . . .
F13 F 0.09817(11) 0.08950(9) 0.78052(8) 0.0881(5) Uani 1 1 d . . .
F14 F 0.01284(10) 0.14331(7) 0.64858(8) 0.0727(4) Uani 1 1 d . . .
F15 F 0.06510(10) 0.11640(7) 0.54109(7) 0.0650(4) Uani 1 1 d . . .
C1 C 0.41036(17) 0.16922(12) 0.41194(14) 0.0602(6) Uani 1 1 d . . .
C2 C 0.4907(2) 0.18124(16) 0.38560(18) 0.0843(9) Uani 1 1 d . . .
H2A H 0.5474 0.1866 0.4263 0.127 Uiso 1 1 calc R . .
H2B H 0.4780 0.2180 0.3566 0.127 Uiso 1 1 calc R . .
H2C H 0.4968 0.1466 0.3575 0.127 Uiso 1 1 calc R . .
C3 C 0.4034(2) 0.22249(14) 0.46074(16) 0.0783(8) Uani 1 1 d . . .
H3A H 0.4621 0.2277 0.4995 0.117 Uiso 1 1 calc R . .
H3B H 0.3566 0.2130 0.4800 0.117 Uiso 1 1 calc R . .
H3C H 0.3872 0.2601 0.4332 0.117 Uiso 1 1 calc R . .
C4 C 0.4291(2) 0.10766(13) 0.45403(16) 0.0739(8) Uani 1 1 d . . .
H4A H 0.4870 0.1104 0.4941 0.111 Uiso 1 1 calc R . .
H4B H 0.4320 0.0745 0.4229 0.111 Uiso 1 1 calc R . .
H4C H 0.3799 0.0998 0.4713 0.111 Uiso 1 1 calc R . .
C5 C 0.2714(2) 0.20824(12) 0.25675(13) 0.0645(7) Uani 1 1 d . . .
C6 C 0.2835(3) 0.27588(13) 0.27810(17) 0.0908(10) Uani 1 1 d . . .
H6A H 0.2690 0.3011 0.2358 0.136 Uiso 1 1 calc R . .
H6B H 0.3466 0.2832 0.3094 0.136 Uiso 1 1 calc R . .
H6C H 0.2426 0.2863 0.3027 0.136 Uiso 1 1 calc R . .
C7 C 0.1709(3) 0.19591(18) 0.20782(16) 0.1052(12) Uani 1 1 d . . .
H7A H 0.1552 0.2214 0.1656 0.158 Uiso 1 1 calc R . .
H7B H 0.1305 0.2055 0.2331 0.158 Uiso 1 1 calc R . .
H7C H 0.1639 0.1530 0.1940 0.158 Uiso 1 1 calc R . .
C8 C 0.3348(3) 0.18926(18) 0.21607(19) 0.1052(12) Uani 1 1 d . . .
H8A H 0.3214 0.2148 0.1741 0.158 Uiso 1 1 calc R . .
H8B H 0.3239 0.1466 0.2019 0.158 Uiso 1 1 calc R . .
H8C H 0.3985 0.1946 0.2469 0.158 Uiso 1 1 calc R . .
C9 C 0.20734(17) 0.15769(12) 0.37408(13) 0.0600(6) Uani 1 1 d . . .
H9A H 0.2332 0.1404 0.4222 0.072 Uiso 1 1 calc R . .
H9B H 0.1905 0.2003 0.3788 0.072 Uiso 1 1 calc R . .
C10 C 0.11867(17) 0.12216(15) 0.33243(14) 0.0702(8) Uani 1 1 d . . .
H10A H 0.0796 0.1478 0.2930 0.084 Uiso 1 1 calc R . .
H10B H 0.1347 0.0852 0.3119 0.084 Uiso 1 1 calc R . .
C11 C 0.06374(16) 0.10326(14) 0.37870(13) 0.0638(7) Uani 1 1 d . . .
H11A H 0.0588 0.1389 0.4067 0.077 Uiso 1 1 calc R . .
H11B H 0.0014 0.0921 0.3472 0.077 Uiso 1 1 calc R . .
C12 C 0.10450(16) 0.04992(12) 0.42949(12) 0.0568(6) Uani 1 1 d . . .
H12A H 0.0611 0.0370 0.4515 0.068 Uiso 1 1 calc R . .
H12B H 0.1150 0.0150 0.4028 0.068 Uiso 1 1 calc R . .
C13 C 0.33440(15) 0.05614(10) 0.59209(11) 0.0458(5) Uani 1 1 d . . .
C14 C 0.34974(16) 0.11936(11) 0.60409(12) 0.0532(6) Uani 1 1 d . . .
C15 C 0.4346(2) 0.14603(13) 0.64099(14) 0.0661(7) Uani 1 1 d . . .
C16 C 0.51101(19) 0.10905(16) 0.66905(14) 0.0721(8) Uani 1 1 d . . .
C17 C 0.50099(16) 0.04632(16) 0.65970(13) 0.0694(8) Uani 1 1 d . . .
C18 C 0.41415(16) 0.02123(12) 0.62273(12) 0.0549(6) Uani 1 1 d . . .
C19 C 0.22415(15) -0.04387(10) 0.52308(11) 0.0468(5) Uani 1 1 d . . .
C20 C 0.27073(17) -0.06119(11) 0.47819(13) 0.0559(6) Uani 1 1 d . . .
C21 C 0.2650(2) -0.11897(13) 0.44752(14) 0.0659(7) Uani 1 1 d . . .
C22 C 0.2102(2) -0.16327(11) 0.46055(14) 0.0646(7) Uani 1 1 d . . .
C23 C 0.16345(17) -0.14957(11) 0.50492(13) 0.0578(6) Uani 1 1 d . . .
C24 C 0.17057(15) -0.09101(10) 0.53428(12) 0.0494(5) Uani 1 1 d . . .
C25 C 0.17708(14) 0.04166(10) 0.60830(11) 0.0436(5) Uani 1 1 d . . .
C26 C 0.21367(14) 0.01467(10) 0.67586(11) 0.0458(5) Uani 1 1 d . . .
C27 C 0.18904(16) 0.02967(11) 0.73298(12) 0.0525(6) Uani 1 1 d . . .
C28 C 0.12118(17) 0.07277(12) 0.72455(13) 0.0574(6) Uani 1 1 d . . .
C29 C 0.07884(16) 0.09981(11) 0.65830(13) 0.0527(6) Uani 1 1 d . . .
C30 C 0.10808(15) 0.08478(10) 0.60279(12) 0.0468(5) Uani 1 1 d . . .
H100 H 0.3025(14) 0.1050(10) 0.3148(11) 0.052(6) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C9 1.815(2) . ?
P1 C5 1.847(2) . ?
P1 C1 1.848(3) . ?
O1 C12 1.416(3) . ?
O1 B1 1.459(3) . ?
B1 C19 1.661(3) . ?
B1 C25 1.668(3) . ?
B1 C13 1.670(3) . ?
F1 C14 1.360(3) . ?
F2 C15 1.347(3) . ?
F3 C16 1.348(3) . ?
F4 C17 1.347(3) . ?
F5 C18 1.350(3) . ?
F6 C20 1.351(3) . ?
F7 C21 1.349(3) . ?
F8 C22 1.346(3) . ?
F9 C23 1.349(3) . ?
F10 C24 1.355(3) . ?
F11 C26 1.358(2) . ?
F12 C27 1.352(3) . ?
F13 C28 1.342(3) . ?
F14 C29 1.348(3) . ?
F15 C30 1.351(2) . ?
C1 C3 1.536(4) . ?
C1 C2 1.540(4) . ?
C1 C4 1.541(3) . ?
C5 C6 1.513(4) . ?
C5 C7 1.526(4) . ?
C5 C8 1.543(4) . ?
C9 C10 1.525(4) . ?
C10 C11 1.524(3) . ?
C11 C12 1.511(3) . ?
C13 C18 1.383(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.366(4) . ?
C16 C17 1.367(4) . ?
C17 C18 1.385(4) . ?
C19 C24 1.382(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.365(4) . ?
C22 C23 1.367(4) . ?
C23 C24 1.380(3) . ?
C25 C26 1.386(3) . ?
C25 C30 1.390(3) . ?
C26 C27 1.368(3) . ?
C27 C28 1.367(3) . ?
C28 C29 1.373(3) . ?
C29 C30 1.382(3) . ?
