#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051315.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_7051315
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Triphenylmethyl Tris(p-methoxyphenyl)phosphonium
Cation: A Structurally Characterized Phosphomium
Analog of Hexaphenylethane
;
_chemical_formula_sum   'C72 H48 B F24 O3 P'
_chemical_formula_weight  1458.88
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  14.2714(8)
_cell_length_b  15.7335(9)
_cell_length_c  17.2879(9)
_cell_angle_alpha  113.553(1)
_cell_angle_beta  104.959(1)
_cell_angle_gamma  97.734(1)
_cell_volume  3311.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.463
_diffrn_ambient_temperature  203(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 0.18622(7) 0.44847(7) 0.29183(6) 0.0289(3) Uani 1 1 d . . .
F1 F 0.08955(19) 0.09937(19) 0.06453(16) 0.0591(7) Uani 1 1 d . . .
F2 F 0.24595(18) 0.1091(2) 0.08773(16) 0.0674(8) Uani 1 1 d . . .
F3 F 0.1365(2) -0.0274(2) 0.00904(19) 0.0730(8) Uani 1 1 d . . .
F4 F -0.0628(2) 0.1089(2) -0.2956(2) 0.0936(11) Uani 1 1 d . . .
F5 F -0.0845(2) -0.0374(2) -0.3298(2) 0.1089(14) Uani 1 1 d . . .
F6 F -0.1311(2) 0.0506(3) -0.2288(2) 0.1129(14) Uani 1 1 d . . .
F7 F 0.2343(3) -0.1044(2) -0.56187(19) 0.0862(10) Uani 1 1 d . . .
F8 F 0.2649(7) -0.1347(3) -0.4533(2) 0.227(4) Uani 1 1 d . . .
F9 F 0.1280(5) -0.1163(3) -0.5043(4) 0.207(4) Uani 1 1 d . . .
F10 F 0.3440(3) 0.2321(2) -0.4921(2) 0.0926(11) Uani 1 1 d . . .
F11 F 0.2522(4) 0.3000(4) -0.4256(4) 0.192(3) Uani 1 1 d . . .
F12 F 0.4052(4) 0.3336(3) -0.3627(3) 0.1302(17) Uani 1 1 d . . .
F13 F 0.7108(2) 0.2421(2) -0.1022(3) 0.0983(12) Uani 1 1 d . . .
F14 F 0.7572(2) 0.1177(2) -0.1139(3) 0.1008(12) Uani 1 1 d . . .
F15 F 0.7522(2) 0.2156(3) 0.0077(3) 0.1259(16) Uani 1 1 d . . .
F16 F 0.5147(3) -0.1314(2) -0.0770(3) 0.1223(16) Uani 1 1 d . . .
F17 F 0.3672(3) -0.1534(3) -0.1443(4) 0.156(2) Uani 1 1 d . . .
F18 F 0.4648(5) -0.1815(2) -0.2110(3) 0.159(2) Uani 1 1 d . . .
F19 F 0.2268(2) 0.5425(2) 0.02966(19) 0.0718(8) Uani 1 1 d . . .
F20 F 0.3080(3) 0.5730(3) -0.0458(3) 0.1136(14) Uani 1 1 d . . .
F21 F 0.1752(3) 0.4586(2) -0.1096(2) 0.1158(15) Uani 1 1 d . . .
F22 F 0.5933(2) 0.5209(2) 0.18798(19) 0.0840(9) Uani 1 1 d . . .
F23 F 0.5845(3) 0.3791(2) 0.16140(19) 0.0920(11) Uani 1 1 d . . .
F24 F 0.4859(2) 0.4506(3) 0.22198(19) 0.1187(15) Uani 1 1 d . . .
O1 O 0.0066(2) 0.2989(2) -0.10339(17) 0.0465(7) Uani 1 1 d . . .
O2 O 0.4348(2) 0.1914(2) 0.35130(19) 0.0491(7) Uani 1 1 d . . .
O3 O 0.4536(2) 0.8336(2) 0.4079(2) 0.0617(9) Uani 1 1 d . . .
C1 C 0.0985(3) 0.4621(2) 0.3619(2) 0.0285(8) Uani 1 1 d . . .
C2 C 0.1214(3) 0.4007(3) 0.1727(2) 0.0311(9) Uani 1 1 d . . .
C3 C 0.0363(3) 0.4235(3) 0.1351(3) 0.0352(9) Uani 1 1 d . . .
H3 H 0.0064 0.4619 0.1725 0.042 Uiso 1 1 calc R . .
C4 C -0.0049(3) 0.3907(3) 0.0440(3) 0.0364(9) Uani 1 1 d . . .
H4 H -0.0630 0.4055 0.0201 0.044 Uiso 1 1 calc R . .
C5 C 0.0407(3) 0.3351(3) -0.0126(2) 0.0340(9) Uani 1 1 d . . .
C6 C 0.1271(3) 0.3135(3) 0.0243(3) 0.0366(9) Uani 1 1 d . . .
H6 H 0.1585 0.2773 -0.0129 0.044 Uiso 1 1 calc R . .
C7 C 0.1665(3) 0.3449(3) 0.1150(3) 0.0342(9) Uani 1 1 d . . .
H7 H 0.2239 0.3291 0.1387 0.041 Uiso 1 1 calc R . .
C8 C -0.0811(3) 0.3208(3) -0.1445(3) 0.0481(11) Uani 1 1 d . . .
H8A H -0.0962 0.2919 -0.2084 0.072 Uiso 1 1 calc R . .
H8B H -0.0691 0.3893 -0.1215 0.072 Uiso 1 1 calc R . .
H8C H -0.1370 0.2959 -0.1314 0.072 Uiso 1 1 calc R . .
C9 C 0.2597(3) 0.3684(3) 0.3069(2) 0.0299(8) Uani 1 1 d . . .
C10 C 0.3644(3) 0.3997(3) 0.3443(3) 0.0390(10) Uani 1 1 d . . .
H10 H 0.3971 0.4626 0.3601 0.047 Uiso 1 1 calc R . .
C11 C 0.4196(3) 0.3391(3) 0.3580(3) 0.0456(11) Uani 1 1 d . . .
H11 H 0.4894 0.3614 0.3834 0.055 Uiso 1 1 calc R . .
C12 C 0.3723(3) 0.2447(3) 0.3342(3) 0.0366(9) Uani 1 1 d . . .
C13 C 0.2686(3) 0.2114(3) 0.2950(2) 0.0351(9) Uani 1 1 d . . .
H13 H 0.2362 0.1481 0.2779 0.042 Uiso 1 1 calc R . .
C14 C 0.2137(3) 0.2729(3) 0.2816(2) 0.0346(9) Uani 1 1 d . . .
H14 H 0.1440 0.2502 0.2548 0.042 Uiso 1 1 calc R . .
C15 C 0.3914(4) 0.0935(3) 0.3274(3) 0.0623(13) Uani 1 1 d . . .
H15A H 0.4436 0.0649 0.3436 0.093 Uiso 1 1 calc R . .
H15B H 0.3559 0.0591 0.2638 0.093 Uiso 1 1 calc R . .
H15C H 0.3454 0.0906 0.3587 0.093 Uiso 1 1 calc R . .
C16 C 0.2716(3) 0.5623(3) 0.3260(3) 0.0314(9) Uani 1 1 d . . .
C17 C 0.3355(3) 0.6217(3) 0.4149(3) 0.0346(9) Uani 1 1 d . . .
H17 H 0.3374 0.6005 0.4582 0.042 Uiso 1 1 calc R . .
C18 C 0.3949(3) 0.7101(3) 0.4390(3) 0.0422(10) Uani 1 1 d . . .
H18 H 0.4373 0.7479 0.4983 0.051 Uiso 1 1 calc R . .
C19 C 0.3927(3) 0.7441(3) 0.3762(3) 0.0445(11) Uani 1 1 d . . .
C20 C 0.3324(3) 0.6863(3) 0.2876(3) 0.0447(11) Uani 1 1 d . . .
H20 H 0.3320 0.7076 0.2446 0.054 Uiso 1 1 calc R . .
C21 C 0.2726(3) 0.5963(3) 0.2632(3) 0.0377(10) Uani 1 1 d . . .
H21 H 0.2322 0.5578 0.2034 0.045 Uiso 1 1 calc R . .
C22 C 0.4507(4) 0.8736(4) 0.3472(4) 0.0789(17) Uani 1 1 d . . .
H22A H 0.4969 0.9366 0.3780 0.118 Uiso 1 1 calc R . .
H22B H 0.3838 0.8781 0.3240 0.118 Uiso 1 1 calc R . .
H22C H 0.4695 0.8330 0.2985 0.118 Uiso 1 1 calc R . .
C23 C 0.1702(3) 0.5145(3) 0.4610(2) 0.0298(8) Uani 1 1 d . . .
C24 C 0.2401(3) 0.4724(3) 0.4945(2) 0.0320(9) Uani 1 1 d . . .
H24 H 0.2406 0.4104 0.4578 0.038 Uiso 1 1 calc R . .
C25 C 0.3085(3) 0.5212(3) 0.5813(3) 0.0361(9) Uani 1 1 d . . .
H25 H 0.3554 0.4924 0.6017 0.043 Uiso 1 1 calc R . .
C26 C 0.3072(3) 0.6127(3) 0.6379(3) 0.0422(10) Uani 1 1 d . . .
H26 H 0.3534 0.6459 0.6961 0.051 Uiso 1 1 calc R . .
C27 C 0.2367(3) 0.6537(3) 0.6069(3) 0.0411(10) Uani 1 1 d . . .
H27 H 0.2347 0.7147 0.6448 0.049 Uiso 1 1 calc R . .
C28 C 0.1685(3) 0.6053(3) 0.5199(3) 0.0353(9) Uani 1 1 d . . .
H28 H 0.1208 0.6340 0.5004 0.042 Uiso 1 1 calc R . .
C29 C 0.0277(3) 0.5235(3) 0.3425(2) 0.0288(8) Uani 1 1 d . . .
C30 C 0.0641(3) 0.6116(3) 0.3440(2) 0.0334(9) Uani 1 1 d . . .
H30 H 0.1319 0.6325 0.3529 0.040 Uiso 1 1 calc R . .
C31 C 0.0004(3) 0.6683(3) 0.3323(3) 0.0401(10) Uani 1 1 d . . .
H31 H 0.0259 0.7267 0.3336 0.048 Uiso 1 1 calc R . .
C32 C -0.0998(3) 0.6386(3) 0.3188(3) 0.0444(11) Uani 1 1 d . . .
H32 H -0.1423 0.6764 0.3102 0.053 Uiso 1 1 calc R . .
C33 C -0.1373(3) 0.5526(3) 0.3178(3) 0.0457(11) Uani 1 1 d . . .
H33 H -0.2052 0.5326 0.3090 0.055 Uiso 1 1 calc R . .
C34 C -0.0741(3) 0.4959(3) 0.3298(3) 0.0359(9) Uani 1 1 d . . .
H34 H -0.1003 0.4382 0.3294 0.043 Uiso 1 1 calc R . .
C36 C 0.0371(3) 0.3276(3) 0.4000(3) 0.0379(10) Uani 1 1 d . . .
H36 H 0.0759 0.3677 0.4599 0.046 Uiso 1 1 calc R . .
C37 C -0.0194(3) 0.2361(3) 0.3758(3) 0.0491(11) Uani 1 1 d . . .
H37 H -0.0170 0.2152 0.4194 0.059 Uiso 1 1 calc R . .
C38 C -0.0788(3) 0.1761(3) 0.2879(4) 0.0545(12) Uani 1 1 d . . .
H38 H -0.1158 0.1145 0.2716 0.065 Uiso 1 1 calc R . .
C39 C -0.0826(3) 0.2084(3) 0.2250(3) 0.0514(12) Uani 1 1 d . . .
H39 H -0.1237 0.1687 0.1657 0.062 Uiso 1 1 calc R . .
C40 C -0.0263(3) 0.2993(3) 0.2481(3) 0.0422(10) Uani 1 1 d . . .
H40 H -0.0305 0.3200 0.2042 0.051 Uiso 1 1 calc R . .
C41 C 0.0366(3) 0.3602(3) 0.3365(3) 0.0315(9) Uani 1 1 d . . .
C42 C 0.2256(3) 0.1195(2) -0.1506(2) 0.0273(8) Uani 1 1 d . . .
C43 C 0.2305(3) 0.1069(2) -0.0734(2) 0.0303(8) Uani 1 1 d . . .
H43 H 0.2932 0.1195 -0.0317 0.036 Uiso 1 1 calc R . .
C44 C 0.1449(3) 0.0765(3) -0.0580(2) 0.0328(9) Uani 1 1 d . . .
C45 C 0.0499(3) 0.0574(3) -0.1185(3) 0.0373(9) Uani 1 1 d . . .
H45 H -0.0079 0.0368 -0.1083 0.045 Uiso 1 1 calc R . .
C46 C 0.0435(3) 0.0697(3) -0.1935(3) 0.0341(9) Uani 1 1 d . . .
C47 C 0.1294(3) 0.0997(2) -0.2095(2) 0.0313(9) Uani 1 1 d . . .
H47 H 0.1223 0.1068 -0.2614 0.038 Uiso 1 1 calc R . .
C48 C 0.1538(3) 0.0645(3) 0.0248(3) 0.0452(11) Uani 1 1 d . . .
C49 C -0.0574(3) 0.0475(3) -0.2614(3) 0.0471(11) Uani 1 1 d . . .
C50 C 0.3086(3) 0.1465(3) -0.2642(2) 0.0292(8) Uani 1 1 d . . .
C51 C 0.2758(3) 0.0495(3) -0.3300(3) 0.0353(9) Uani 1 1 d . . .
H51 H 0.2648 0.0019 -0.3120 0.042 Uiso 1 1 calc R . .
C52 C 0.2594(3) 0.0220(3) -0.4195(3) 0.0418(10) Uani 1 1 d . . .
C53 C 0.2743(3) 0.0912(3) -0.4489(3) 0.0442(11) Uani 1 1 d . . .
H53 H 0.2620 0.0731 -0.5096 0.053 Uiso 1 1 calc R . .
C54 C 0.3073(3) 0.1864(3) -0.3873(3) 0.0372(10) Uani 1 1 d . . .
C55 C 0.3246(3) 0.2138(3) -0.2962(2) 0.0313(9) Uani 1 1 d . . .
H55 H 0.3474 0.2789 -0.2557 0.038 Uiso 1 1 calc R . .
C56 C 0.2253(6) -0.0816(4) -0.4845(4) 0.0784(17) Uani 1 1 d . . .
C57 C 0.3209(4) 0.2598(3) -0.4191(3) 0.0548(12) Uani 1 1 d . . .
C58 C 0.4185(3) 0.1153(2) -0.1384(2) 0.0279(8) Uani 1 1 d . . .
C59 C 0.5193(3) 0.1610(3) -0.1182(2) 0.0315(9) Uani 1 1 d . . .
H59 H 0.5347 0.2221 -0.1146 0.038 Uiso 1 1 calc R . .
C60 C 0.5968(3) 0.1188(3) -0.1035(3) 0.0334(9) Uani 1 1 d . . .
C61 C 0.5770(3) 0.0273(3) -0.1088(3) 0.0375(9) Uani 1 1 d . . .
H61 H 0.6289 -0.0010 -0.0983 0.045 Uiso 1 1 calc R . .
C62 C 0.4785(3) -0.0203(2) -0.1302(2) 0.0308(9) Uani 1 1 d . . .
C63 C 0.4017(3) 0.0227(3) -0.1445(2) 0.0293(8) Uani 1 1 d . . .
H63 H 0.3361 -0.0113 -0.1588 0.035 Uiso 1 1 calc R . .
C64 C 0.7026(3) 0.1716(3) -0.0790(3) 0.0498(12) Uani 1 1 d . . .
C65 C 0.4557(3) -0.1193(3) -0.1401(3) 0.0387(10) Uani 1 1 d . . .
C66 C 0.3595(3) 0.2804(2) -0.0844(2) 0.0264(8) Uani 1 1 d . . .
C67 C 0.3044(3) 0.3440(3) -0.0952(2) 0.0314(9) Uani 1 1 d . . .
H67 H 0.2550 0.3245 -0.1505 0.038 Uiso 1 1 calc R . .
C68 C 0.3202(3) 0.4353(3) -0.0267(3) 0.0364(9) Uani 1 1 d . . .
C69 C 0.3942(3) 0.4668(3) 0.0562(3) 0.0412(10) Uani 1 1 d . . .
H69 H 0.4067 0.5285 0.1019 0.049 Uiso 1 1 calc R . .
C70 C 0.4485(3) 0.4053(3) 0.0694(2) 0.0352(9) Uani 1 1 d . . .
C71 C 0.4319(3) 0.3145(3) 0.0009(2) 0.0315(9) Uani 1 1 d . . .
H71 H 0.4703 0.2746 0.0118 0.038 Uiso 1 1 calc R . .
C72 C 0.2583(4) 0.5009(3) -0.0392(3) 0.0478(11) Uani 1 1 d . . .
C73 C 0.5247(4) 0.4376(3) 0.1588(3) 0.0560(12) Uani 1 1 d . . .
B1 B 0.3300(3) 0.1667(3) -0.1599(3) 0.0283(9) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0294(5) 0.0313(6) 0.0289(6) 0.0147(5) 0.0116(4) 0.0101(4)
F1 0.0623(16) 0.0864(19) 0.0533(16) 0.0393(15) 0.0406(14) 0.0302(15)
F2 0.0463(15) 0.122(2) 0.0408(15) 0.0462(16) 0.0148(13) 0.0121(15)
F3 0.117(2) 0.0642(19) 0.0697(19) 0.0482(16) 0.0471(18) 0.0364(17)
F4 0.0605(18) 0.104(2) 0.112(3) 0.078(2) -0.0161(17) 0.0061(17)
F5 0.072(2) 0.078(2) 0.087(2) -0.013(2) -0.0322(18) 0.0232(18)
F6 0.0341(16) 0.221(4) 0.092(2) 0.080(3) 0.0199(17) 0.034(2)
F7 0.142(3) 0.0603(19) 0.0371(17) 0.0036(15) 0.0309(17) 0.0295(19)
F8 0.517(12) 0.051(2) 0.048(2) 0.0073(19) 0.007(4) 0.102(4)
F9 0.235(6) 0.093(3) 0.165(5) -0.059(3) 0.127(5) -0.087(4)
F10 0.167(3) 0.089(2) 0.078(2) 0.0603(19) 0.083(2) 0.055(2)
F11 0.229(5) 0.263(6) 0.403(8) 0.309(6) 0.265(6) 0.220(5)
F12 0.222(5) 0.072(2) 0.090(3) 0.051(2) 0.044(3) -0.008(3)
F13 0.0495(17) 0.092(2) 0.192(4) 0.100(3) 0.045(2) 0.0155(16)
F14 0.0542(18) 0.0646(19) 0.188(4) 0.040(2) 0.071(2) 0.0239(16)
F15 0.054(2) 0.174(4) 0.088(3) 0.037(3) 0.0000(19) -0.038(2)
F16 0.145(3) 0.063(2) 0.122(3) 0.066(2) -0.034(3) -0.004(2)
F17 0.088(3) 0.090(3) 0.370(7) 0.157(4) 0.107(4) 0.041(2)
F18 0.353(7) 0.0299(17) 0.117(3) 0.0199(19) 0.148(4) 0.026(3)
F19 0.098(2) 0.0770(19) 0.0706(19) 0.0379(16) 0.0508(17) 0.0590(17)
F20 0.153(3) 0.107(3) 0.205(4) 0.126(3) 0.133(3) 0.094(3)
F21 0.139(3) 0.089(2) 0.071(2) 0.0043(19) -0.014(2) 0.083(2)
F22 0.079(2) 0.076(2) 0.0548(18) 0.0138(16) -0.0029(15) -0.0090(17)
F23 0.107(3) 0.083(2) 0.0515(18) 0.0227(17) -0.0140(17) 0.027(2)
F24 0.083(2) 0.212(4) 0.0349(17) 0.050(2) 0.0137(16) -0.005(3)
O1 0.0576(18) 0.0596(19) 0.0295(16) 0.0211(15) 0.0174(14) 0.0300(15)
O2 0.0518(18) 0.0474(18) 0.0550(19) 0.0291(15) 0.0137(15) 0.0250(15)
O3 0.0512(19) 0.0498(19) 0.084(2) 0.0442(18) 0.0082(17) -0.0037(15)
C1 0.033(2) 0.029(2) 0.026(2) 0.0124(17) 0.0140(16) 0.0078(16)
C2 0.034(2) 0.030(2) 0.032(2) 0.0153(18) 0.0130(17) 0.0101(17)
C3 0.039(2) 0.037(2) 0.031(2) 0.0119(19) 0.0167(18) 0.0170(18)
C4 0.035(2) 0.041(2) 0.035(2) 0.016(2) 0.0119(18) 0.0195(18)
C5 0.045(2) 0.030(2) 0.028(2) 0.0133(18) 0.0135(18) 0.0105(18)
C6 0.044(2) 0.041(2) 0.036(2) 0.018(2) 0.0235(19) 0.0241(19)
C7 0.038(2) 0.039(2) 0.036(2) 0.021(2) 0.0177(19) 0.0207(19)
C8 0.049(3) 0.064(3) 0.036(2) 0.028(2) 0.013(2) 0.020(2)
C9 0.032(2) 0.033(2) 0.027(2) 0.0144(18) 0.0128(17) 0.0111(17)
C10 0.036(2) 0.040(2) 0.051(3) 0.028(2) 0.017(2) 0.0122(19)
C11 0.033(2) 0.055(3) 0.063(3) 0.036(2) 0.020(2) 0.018(2)
C12 0.044(2) 0.042(2) 0.034(2) 0.022(2) 0.0176(19) 0.021(2)
C13 0.042(2) 0.031(2) 0.030(2) 0.0116(18) 0.0121(18) 0.0106(18)
C14 0.033(2) 0.036(2) 0.033(2) 0.0126(19) 0.0110(17) 0.0140(18)
C15 0.080(4) 0.043(3) 0.063(3) 0.024(2) 0.016(3) 0.032(3)
C16 0.031(2) 0.034(2) 0.038(2) 0.0213(19) 0.0162(18) 0.0125(17)
C17 0.032(2) 0.039(2) 0.034(2) 0.020(2) 0.0105(18) 0.0048(18)
C18 0.035(2) 0.044(2) 0.044(3) 0.023(2) 0.0070(19) 0.0026(19)
C19 0.031(2) 0.040(2) 0.064(3) 0.030(2) 0.012(2) 0.0037(19)
C20 0.036(2) 0.055(3) 0.061(3) 0.043(2) 0.016(2) 0.012(2)
C21 0.034(2) 0.046(3) 0.043(2) 0.027(2) 0.0149(19) 0.0144(19)
C22 0.064(3) 0.073(4) 0.120(5) 0.076(4) 0.018(3) 0.005(3)
C23 0.033(2) 0.031(2) 0.030(2) 0.0166(19) 0.0153(17) 0.0053(17)
C24 0.038(2) 0.030(2) 0.033(2) 0.0173(19) 0.0167(18) 0.0087(17)
C25 0.036(2) 0.041(2) 0.034(2) 0.022(2) 0.0104(18) 0.0061(18)
C26 0.044(2) 0.039(2) 0.031(2) 0.013(2) 0.0038(19) -0.001(2)
C27 0.050(3) 0.030(2) 0.033(2) 0.008(2) 0.012(2) 0.0051(19)
C28 0.037(2) 0.035(2) 0.034(2) 0.014(2) 0.0164(19) 0.0086(18)
C29 0.033(2) 0.030(2) 0.024(2) 0.0092(17) 0.0134(16) 0.0105(17)
C30 0.032(2) 0.033(2) 0.037(2) 0.0123(18) 0.0174(18) 0.0125(17)
C31 0.053(3) 0.034(2) 0.037(2) 0.017(2) 0.019(2) 0.016(2)
C32 0.048(3) 0.055(3) 0.047(3) 0.031(2) 0.023(2) 0.028(2)
C33 0.034(2) 0.058(3) 0.057(3) 0.033(2) 0.020(2) 0.017(2)
C34 0.032(2) 0.042(2) 0.040(2) 0.022(2) 0.0159(18) 0.0112(18)
C36 0.033(2) 0.030(2) 0.049(3) 0.016(2) 0.0149(19) 0.0054(18)
C37 0.045(3) 0.040(3) 0.072(3) 0.033(3) 0.022(2) 0.011(2)
C38 0.045(3) 0.028(2) 0.084(4) 0.020(3) 0.022(3) 0.006(2)
C39 0.037(2) 0.037(2) 0.060(3) 0.005(2) 0.016(2) 0.000(2)
C40 0.037(2) 0.038(2) 0.043(3) 0.012(2) 0.017(2) 0.0036(19)
C41 0.027(2) 0.026(2) 0.038(2) 0.0097(19) 0.0138(18) 0.0071(16)
C42 0.028(2) 0.0250(19) 0.029(2) 0.0118(17) 0.0104(16) 0.0070(16)
C43 0.031(2) 0.030(2) 0.029(2) 0.0120(18) 0.0101(17) 0.0088(17)
C44 0.038(2) 0.032(2) 0.033(2) 0.0173(18) 0.0155(18) 0.0106(17)
C45 0.032(2) 0.038(2) 0.048(3) 0.022(2) 0.0196(19) 0.0092(18)
C46 0.032(2) 0.030(2) 0.036(2) 0.0146(19) 0.0066(18) 0.0035(17)
C47 0.038(2) 0.030(2) 0.028(2) 0.0147(18) 0.0116(18) 0.0119(17)
C48 0.043(3) 0.056(3) 0.048(3) 0.028(2) 0.025(2) 0.016(2)
C49 0.035(2) 0.056(3) 0.049(3) 0.023(3) 0.013(2) 0.012(2)
C50 0.031(2) 0.029(2) 0.028(2) 0.0127(18) 0.0119(16) 0.0087(16)
C51 0.044(2) 0.032(2) 0.033(2) 0.017(2) 0.0155(18) 0.0079(18)
C52 0.057(3) 0.033(2) 0.031(2) 0.011(2) 0.012(2) 0.011(2)
C53 0.066(3) 0.045(3) 0.027(2) 0.015(2) 0.020(2) 0.024(2)
C54 0.054(3) 0.037(2) 0.035(2) 0.021(2) 0.026(2) 0.021(2)
C55 0.037(2) 0.029(2) 0.032(2) 0.0145(18) 0.0154(17) 0.0130(17)
C56 0.134(6) 0.040(3) 0.046(4) 0.015(3) 0.024(3) 0.007(3)
C57 0.096(4) 0.040(3) 0.045(3) 0.023(2) 0.038(3) 0.026(3)
C58 0.035(2) 0.027(2) 0.023(2) 0.0118(17) 0.0115(16) 0.0068(16)
C59 0.037(2) 0.028(2) 0.033(2) 0.0152(18) 0.0155(17) 0.0070(17)
C60 0.032(2) 0.030(2) 0.040(2) 0.0161(19) 0.0145(18) 0.0089(17)
C61 0.037(2) 0.038(2) 0.044(2) 0.020(2) 0.0174(19) 0.0180(19)
C62 0.040(2) 0.025(2) 0.024(2) 0.0085(17) 0.0105(17) 0.0081(17)
C63 0.029(2) 0.033(2) 0.025(2) 0.0118(17) 0.0111(16) 0.0054(17)
C64 0.033(2) 0.045(3) 0.079(4) 0.033(3) 0.021(2) 0.013(2)
C65 0.046(3) 0.027(2) 0.040(3) 0.014(2) 0.013(2) 0.0104(19)
C66 0.0282(19) 0.028(2) 0.025(2) 0.0133(17) 0.0115(16) 0.0072(16)
C67 0.037(2) 0.035(2) 0.024(2) 0.0128(19) 0.0140(17) 0.0110(18)
C68 0.048(2) 0.031(2) 0.035(2) 0.013(2) 0.021(2) 0.0147(19)
C69 0.059(3) 0.026(2) 0.029(2) 0.0024(19) 0.019(2) 0.007(2)
C70 0.044(2) 0.032(2) 0.024(2) 0.0108(19) 0.0072(17) 0.0060(18)
C71 0.034(2) 0.032(2) 0.029(2) 0.0154(19) 0.0104(17) 0.0067(17)
C72 0.068(3) 0.039(3) 0.040(3) 0.014(2) 0.025(2) 0.025(2)
C73 0.074(3) 0.043(3) 0.036(3) 0.013(2) 0.007(2) 0.009(3)
B1 0.031(2) 0.027(2) 0.029(2) 0.013(2) 0.0112(19) 0.0073(18)
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 1.798(4) . ?
P1 C16 1.798(4) . ?
P1 C2 1.804(4) . ?
P1 C1 1.931(3) . ?
F1 C48 1.332(4) . ?
F2 C48 1.345(5) . ?
F3 C48 1.334(5) . ?
F4 C49 1.320(5) . ?
F5 C49 1.302(5) . ?
F6 C49 1.312(5) . ?
F7 C56 1.285(6) . ?
F8 C56 1.279(7) . ?
F9 C56 1.320(8) . ?
F10 C57 1.306(5) . ?
F11 C57 1.241(6) . ?
F12 C57 1.363(6) . ?
F13 C64 1.323(5) . ?
F14 C64 1.305(5) . ?
F15 C64 1.311(5) . ?
F16 C65 1.292(5) . ?
F17 C65 1.276(5) . ?
F18 C65 1.278(5) . ?
F19 C72 1.334(5) . ?
F20 C72 1.315(5) . ?
F21 C72 1.314(5) . ?
F22 C73 1.342(5) . ?
F23 C73 1.342(5) . ?
F24 C73 1.307(5) . ?
O1 C5 1.357(4) . ?
O1 C8 1.429(5) . ?
O2 C12 1.360(4) . ?
O2 C15 1.424(5) . ?
O3 C19 1.358(5) . ?
O3 C22 1.418(5) . ?
C1 C41 1.550(5) . ?
C1 C23 1.550(5) . ?
C1 C29 1.554(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.401(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.387(5) . ?
C6 C7 1.367(5) . ?
C9 C14 1.392(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.367(5) . ?
C11 C12 1.390(6) . ?
C12 C13 1.384(5) . ?
C13 C14 1.376(5) . ?
C16 C21 1.392(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.365(5) . ?
C18 C19 1.386(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.386(5) . ?
C23 C28 1.392(5) . ?
C23 C24 1.398(5) . ?
C24 C25 1.383(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.374(6) . ?
C27 C28 1.386(5) . ?
C29 C34 1.392(5) . ?
C29 C30 1.402(5) . ?
C30 C31 1.389(5) . ?
C31 C32 1.370(6) . ?
C32 C33 1.379(6) . ?
C33 C34 1.387(5) . ?
C36 C41 1.383(5) . ?
C36 C37 1.389(5) . ?
C37 C38 1.376(6) . ?
C38 C39 1.364(6) . ?
C39 C40 1.386(6) . ?
C40 C41 1.397(5) . ?
C42 C47 1.388(5) . ?
C42 C43 1.411(5) . ?
C42 B1 1.649(5) . ?
C43 C44 1.381(5) . ?
C44 C45 1.389(5) . ?
C44 C48 1.492(5) . ?
C45 C46 1.368(5) . ?
C46 C47 1.388(5) . ?
C46 C49 1.496(5) . ?
C50 C55 1.395(5) . ?
C50 C51 1.410(5) . ?
C50 B1 1.637(5) . ?
C51 C52 1.373(5) . ?
C52 C53 1.386(5) . ?
C52 C56 1.483(6) . ?
C53 C54 1.371(5) . ?
C54 C55 1.398(5) . ?
C54 C57 1.475(6) . ?
C58 C63 1.399(5) . ?
C58 C59 1.404(5) . ?
C58 B1 1.632(5) . ?
C59 C60 1.384(5) . ?
C60 C61 1.389(5) . ?
C60 C64 1.483(5) . ?
C61 C62 1.379(5) . ?
C62 C63 1.384(5) . ?
C62 C65 1.477(5) . ?
C66 C67 1.392(5) . ?
C66 C71 1.401(5) . ?
C66 B1 1.652(5) . ?
C67 C68 1.390(5) . ?
C68 C69 1.387(5) . ?
C68 C72 1.489(6) . ?
C69 C70 1.371(5) . ?
C70 C71 1.382(5) . ?
C70 C73 1.478(6) . ?
_cod_database_code 7051315