#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/13/7051315.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
loop_
_publ_author_name
'Fang, Xinggao'
'Scott, Brian L.'
'John, Kevin D.'
'Kubas, Gregory J.'
'Watkin, John G.'
_publ_section_title
;
 Triphenylmethyl tris(p-methoxyphenyl)phosphonium cation: a
 structurally characterized phosphonium analog of hexaphenylethane
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              831
_journal_paper_doi               10.1039/b003233f
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C72 H48 B F24 O3 P'
_chemical_formula_weight         1458.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.553(1)
_cell_angle_beta                 104.959(1)
_cell_angle_gamma                97.734(1)
_cell_formula_units_Z            2
_cell_length_a                   14.2714(8)
_cell_length_b                   15.7335(9)
_cell_length_c                   17.2879(9)
_cell_measurement_temperature    203(2)
_cell_volume                     3311.7(3)
_computing_cell_refinement       'SAINT 4.05  (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05  (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL NT 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL NT 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12747
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.540
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                6928
_reflns_number_total             8914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003233f.txt
_cod_data_source_block           ccd287
_cod_database_code               7051315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 P1 C16 108.05(16) . . ?
C9 P1 C2 107.03(17) . . ?
C16 P1 C2 106.19(17) . . ?
C9 P1 C1 109.63(16) . . ?
C16 P1 C1 111.37(16) . . ?
C2 P1 C1 114.29(16) . . ?
C5 O1 C8 118.2(3) . . ?
C12 O2 C15 118.3(3) . . ?
C19 O3 C22 117.9(4) . . ?
C41 C1 C23 112.2(3) . . ?
C41 C1 C29 110.6(3) . . ?
C23 C1 C29 110.6(3) . . ?
C41 C1 P1 108.2(2) . . ?
C23 C1 P1 104.9(2) . . ?
C29 C1 P1 110.1(2) . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 P1 124.4(3) . . ?
C7 C2 P1 117.3(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 119.7(3) . . ?
O1 C5 C6 116.0(3) . . ?
O1 C5 C4 124.7(3) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C5 120.6(3) . . ?
C6 C7 C2 120.9(3) . . ?
C14 C9 C10 117.9(3) . . ?
C14 C9 P1 120.9(3) . . ?
C10 C9 P1 121.2(3) . . ?
C11 C10 C9 120.8(4) . . ?
C10 C11 C12 120.6(4) . . ?
O2 C12 C13 125.1(4) . . ?
O2 C12 C11 115.3(3) . . ?
C13 C12 C11 119.5(3) . . ?
C14 C13 C12 119.5(4) . . ?
C13 C14 C9 121.7(3) . . ?
C21 C16 C17 117.3(3) . . ?
C21 C16 P1 119.5(3) . . ?
C17 C16 P1 123.1(3) . . ?
C18 C17 C16 121.3(4) . . ?
C17 C18 C19 120.7(4) . . ?
O3 C19 C20 124.9(4) . . ?
O3 C19 C18 115.7(4) . . ?
C20 C19 C18 119.4(4) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 C16 121.5(4) . . ?
C28 C23 C24 117.3(3) . . ?
C28 C23 C1 121.6(3) . . ?
C24 C23 C1 121.1(3) . . ?
C25 C24 C23 121.4(3) . . ?
C24 C25 C26 120.2(4) . . ?
C27 C26 C25 119.2(4) . . ?
C26 C27 C28 120.8(4) . . ?
C27 C28 C23 121.1(4) . . ?
C34 C29 C30 117.4(3) . . ?
C34 C29 C1 120.4(3) . . ?
C30 C29 C1 122.0(3) . . ?
C31 C30 C29 120.9(3) . . ?
C32 C31 C30 120.4(4) . . ?
C31 C32 C33 119.8(4) . . ?
C32 C33 C34 120.1(4) . . ?
C33 C34 C29 121.3(4) . . ?
C41 C36 C37 121.2(4) . . ?
C38 C37 C36 120.5(4) . . ?
C39 C38 C37 119.0(4) . . ?
C38 C39 C40 121.1(4) . . ?
C39 C40 C41 120.7(4) . . ?
C36 C41 C40 117.4(3) . . ?
C36 C41 C1 122.1(3) . . ?
C40 C41 C1 120.4(3) . . ?
C47 C42 C43 115.7(3) . . ?
C47 C42 B1 124.5(3) . . ?
C43 C42 B1 119.4(3) . . ?
C44 C43 C42 121.9(3) . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 C48 120.0(3) . . ?
C45 C44 C48 119.3(3) . . ?
C46 C45 C44 118.3(3) . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 C49 119.9(3) . . ?
C47 C46 C49 118.9(3) . . ?
C46 C47 C42 122.2(3) . . ?
F1 C48 F3 105.6(3) . . ?
F1 C48 F2 105.9(3) . . ?
F3 C48 F2 105.9(3) . . ?
F1 C48 C44 113.2(3) . . ?
F3 C48 C44 112.9(4) . . ?
F2 C48 C44 112.6(3) . . ?
F5 C49 F6 105.3(4) . . ?
F5 C49 F4 105.8(4) . . ?
F6 C49 F4 104.2(4) . . ?
F5 C49 C46 113.8(4) . . ?
F6 C49 C46 113.6(4) . . ?
F4 C49 C46 113.2(4) . . ?
C55 C50 C51 115.1(3) . . ?
C55 C50 B1 127.9(3) . . ?
C51 C50 B1 116.9(3) . . ?
C52 C51 C50 123.1(3) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 C56 119.8(4) . . ?
C53 C52 C56 120.2(4) . . ?
C54 C53 C52 119.0(4) . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 C57 118.9(4) . . ?
C55 C54 C57 120.5(4) . . ?
C50 C55 C54 122.1(3) . . ?
F8 C56 F7 107.6(6) . . ?
F8 C56 F9 103.1(6) . . ?
F7 C56 F9 103.2(5) . . ?
F8 C56 C52 113.6(5) . . ?
F7 C56 C52 117.1(4) . . ?
F9 C56 C52 110.8(5) . . ?
F11 C57 F10 109.9(5) . . ?
F11 C57 F12 104.2(5) . . ?
F10 C57 F12 98.3(4) . . ?
F11 C57 C54 115.7(4) . . ?
F10 C57 C54 114.9(4) . . ?
F12 C57 C54 111.8(4) . . ?
C63 C58 C59 115.0(3) . . ?
C63 C58 B1 124.6(3) . . ?
C59 C58 B1 120.2(3) . . ?
C60 C59 C58 122.6(3) . . ?
C59 C60 C61 120.5(3) . . ?
C59 C60 C64 120.5(3) . . ?
C61 C60 C64 118.9(3) . . ?
C62 C61 C60 118.3(3) . . ?
C61 C62 C63 120.7(3) . . ?
C61 C62 C65 119.0(3) . . ?
C63 C62 C65 120.3(3) . . ?
C62 C63 C58 122.8(3) . . ?
F14 C64 F15 105.1(4) . . ?
F14 C64 F13 106.2(4) . . ?
F15 C64 F13 103.1(4) . . ?
F14 C64 C60 114.3(4) . . ?
F15 C64 C60 113.7(4) . . ?
F13 C64 C60 113.5(4) . . ?
F17 C65 F18 104.0(4) . . ?
F17 C65 F16 104.5(4) . . ?
F18 C65 F16 102.7(4) . . ?
F17 C65 C62 116.0(3) . . ?
F18 C65 C62 113.4(4) . . ?
F16 C65 C62 114.7(3) . . ?
C67 C66 C71 115.2(3) . . ?
C67 C66 B1 122.8(3) . . ?
C71 C66 B1 121.2(3) . . ?
C68 C67 C66 122.7(3) . . ?
C69 C68 C67 120.0(3) . . ?
C69 C68 C72 118.4(3) . . ?
C67 C68 C72 121.7(4) . . ?
C70 C69 C68 118.7(3) . . ?
C69 C70 C71 120.8(3) . . ?
C69 C70 C73 118.6(4) . . ?
C71 C70 C73 120.6(4) . . ?
C70 C71 C66 122.6(3) . . ?
F21 C72 F20 106.9(4) . . ?
F21 C72 F19 104.1(4) . . ?
F20 C72 F19 104.8(4) . . ?
F21 C72 C68 114.4(4) . . ?
F20 C72 C68 113.0(4) . . ?
F19 C72 C68 112.7(3) . . ?
F24 C73 F23 107.9(4) . . ?
F24 C73 F22 105.5(4) . . ?
F23 C73 F22 100.9(4) . . ?
F24 C73 C70 113.2(4) . . ?
F23 C73 C70 114.2(4) . . ?
F22 C73 C70 114.0(4) . . ?
C58 B1 C50 105.1(3) . . ?
C58 B1 C42 112.0(3) . . ?
C50 B1 C42 109.2(3) . . ?
C58 B1 C66 111.8(3) . . ?
C50 B1 C66 116.4(3) . . ?
C42 B1 C66 102.5(3) . . ?
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) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C23 C24 -62.3(4) . . . . ?
P1 C1 C23 C28 117.1(3) . . . . ?
P1 C1 C29 C30 -48.7(4) . . . . ?
P1 C1 C29 C34 136.3(3) . . . . ?
P1 C1 C41 C36 123.5(3) . . . . ?
P1 C1 C41 C40 -59.7(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142444
