#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/43/7104369.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_7104369
loop_
_publ_author_name
'Ullrich, Matthias'
'Seto, Kelvin S-H'
'Lough, Alan J'
'Stephan, Douglas W'
_publ_section_title
;
 1,4-Addition reactions of frustrated Lewis pairs to 1,3-dienes.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2335
_journal_page_last               2337
_journal_paper_doi               10.1039/b901212e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C36 H37 B F15 P'
_chemical_formula_sum            'C36 H37 B F15 P'
_chemical_formula_weight         796.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.096(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2350(6)
_cell_length_b                   17.4496(9)
_cell_length_c                   14.7710(5)
_cell_measurement_reflns_used    24270
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     3654.5(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14474
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         14474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0548
_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)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                9224
_reflns_number_total             14474
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b901212e.txt
_cod_data_source_block           t-Bu3P(CH2C(Me)-C(Me)CH2)B(C6F5)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7104369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1A C 0.6373(3) 0.3238(2) 0.8552(3) 0.0308(9) Uani 1 1 d . . .
H1AA H 0.6940 0.3398 0.8943 0.037 Uiso 1 1 calc R . .
H1AB H 0.6119 0.3707 0.8240 0.037 Uiso 1 1 calc R . .
C2A C 0.5647(3) 0.2994(2) 0.9192(3) 0.0323(10) Uani 1 1 d . . .
C3A C 0.4760(3) 0.3234(2) 0.9102(3) 0.0295(9) Uani 1 1 d . . .
C4A C 0.4323(3) 0.3734(2) 0.8345(2) 0.0306(10) Uani 1 1 d . . .
H4AA H 0.3827 0.3432 0.7993 0.037 Uiso 1 1 calc R . .
H4AB H 0.4814 0.3851 0.7932 0.037 Uiso 1 1 calc R . .
C5A C 0.5998(3) 0.2493(3) 0.9986(3) 0.0499(13) Uani 1 1 d . . .
H5AA H 0.5842 0.2733 1.0554 0.075 Uiso 1 1 calc R . .
H5AB H 0.6683 0.2433 0.9996 0.075 Uiso 1 1 calc R . .
H5AC H 0.5696 0.1989 0.9923 0.075 Uiso 1 1 calc R . .
C6A C 0.4098(3) 0.2982(3) 0.9792(3) 0.0383(10) Uani 1 1 d . . .
H6AA H 0.4386 0.3089 1.0407 0.058 Uiso 1 1 calc R . .
H6AB H 0.3976 0.2431 0.9727 0.058 Uiso 1 1 calc R . .
H6AC H 0.3501 0.3263 0.9691 0.058 Uiso 1 1 calc R . .
P1A P 0.67947(7) 0.26175(6) 0.76607(7) 0.0287(2) Uani 1 1 d . . .
C11A C 0.5806(3) 0.2065(2) 0.7022(3) 0.0349(10) Uani 1 1 d . . .
C12A C 0.6180(3) 0.1439(3) 0.6419(3) 0.0431(11) Uani 1 1 d . . .
H12A H 0.5656 0.1223 0.6026 0.065 Uiso 1 1 calc R . .
H12B H 0.6480 0.1034 0.6803 0.065 Uiso 1 1 calc R . .
H12C H 0.6644 0.1662 0.6044 0.065 Uiso 1 1 calc R . .
C13A C 0.5174(3) 0.2606(3) 0.6388(3) 0.0413(11) Uani 1 1 d . . .
H13A H 0.4629 0.2320 0.6112 0.062 Uiso 1 1 calc R . .
H13B H 0.5541 0.2805 0.5908 0.062 Uiso 1 1 calc R . .
H13C H 0.4955 0.3034 0.6743 0.062 Uiso 1 1 calc R . .
C14A C 0.5151(3) 0.1704(3) 0.7690(3) 0.0411(11) Uani 1 1 d . . .
H14A H 0.4711 0.1349 0.7359 0.062 Uiso 1 1 calc R . .
H14B H 0.4796 0.2109 0.7966 0.062 Uiso 1 1 calc R . .
H14C H 0.5532 0.1424 0.8167 0.062 Uiso 1 1 calc R . .
C21A C 0.7736(3) 0.1940(3) 0.8180(3) 0.0419(12) Uani 1 1 d . . .
C22A C 0.8376(3) 0.1666(3) 0.7461(3) 0.0561(15) Uani 1 1 d . . .
H22A H 0.8817 0.1280 0.7729 0.084 Uiso 1 1 calc R . .
H22B H 0.8730 0.2103 0.7249 0.084 Uiso 1 1 calc R . .
H22C H 0.7989 0.1441 0.6947 0.084 Uiso 1 1 calc R . .
C23A C 0.7298(3) 0.1227(3) 0.8594(3) 0.0482(12) Uani 1 1 d . . .
H23A H 0.7800 0.0873 0.8818 0.072 Uiso 1 1 calc R . .
H23B H 0.6875 0.0971 0.8128 0.072 Uiso 1 1 calc R . .
H23C H 0.6939 0.1384 0.9100 0.072 Uiso 1 1 calc R . .
C24A C 0.8356(3) 0.2320(3) 0.8954(3) 0.0511(13) Uani 1 1 d . . .
H24A H 0.8879 0.1977 0.9155 0.077 Uiso 1 1 calc R . .
H24B H 0.7979 0.2423 0.9464 0.077 Uiso 1 1 calc R . .
H24C H 0.8608 0.2803 0.8738 0.077 Uiso 1 1 calc R . .
C31A C 0.7334(3) 0.3343(2) 0.6906(3) 0.0315(9) Uani 1 1 d . . .
C32A C 0.7574(3) 0.3003(3) 0.5990(3) 0.0425(11) Uani 1 1 d . . .
H32A H 0.7904 0.3389 0.5654 0.064 Uiso 1 1 calc R . .
H32B H 0.6991 0.2852 0.5633 0.064 Uiso 1 1 calc R . .
H32C H 0.7980 0.2553 0.6102 0.064 Uiso 1 1 calc R . .
C33A C 0.8235(3) 0.3676(3) 0.7397(3) 0.0482(13) Uani 1 1 d . . .
H33A H 0.8413 0.4142 0.7085 0.072 Uiso 1 1 calc R . .
H33B H 0.8745 0.3299 0.7394 0.072 Uiso 1 1 calc R . .
H33C H 0.8124 0.3799 0.8026 0.072 Uiso 1 1 calc R . .
C34A C 0.6661(3) 0.4041(3) 0.6697(3) 0.0371(10) Uani 1 1 d . . .
H34A H 0.6936 0.4386 0.6268 0.056 Uiso 1 1 calc R . .
H34B H 0.6578 0.4317 0.7262 0.056 Uiso 1 1 calc R . .
H34C H 0.6047 0.3857 0.6430 0.056 Uiso 1 1 calc R . .
B1A B 0.3846(3) 0.4559(3) 0.8641(3) 0.0278(10) Uani 1 1 d . . .
C41A C 0.4532(3) 0.4815(2) 0.9563(3) 0.0289(9) Uani 1 1 d . . .
C42A C 0.4316(3) 0.4793(2) 1.0455(3) 0.0314(10) Uani 1 1 d . . .
F42A F 0.34222(16) 0.46424(14) 1.06591(14) 0.0365(6) Uani 1 1 d . . .
C43A C 0.4967(3) 0.4882(2) 1.1198(3) 0.0372(11) Uani 1 1 d . . .
F43A F 0.46991(19) 0.48397(16) 1.20453(16) 0.0522(7) Uani 1 1 d . . .
C44A C 0.5895(3) 0.5016(3) 1.1053(3) 0.0452(12) Uani 1 1 d . . .
F44A F 0.65436(19) 0.50903(18) 1.17927(18) 0.0617(8) Uani 1 1 d . . .
C45A C 0.6149(3) 0.5058(3) 1.0209(3) 0.0399(11) Uani 1 1 d . . .
F45A F 0.70639(17) 0.51851(19) 1.0046(2) 0.0626(8) Uani 1 1 d . . .
C46A C 0.5487(3) 0.4962(2) 0.9483(3) 0.0334(10) Uani 1 1 d . . .
F46A F 0.58079(15) 0.50028(14) 0.86406(15) 0.0396(6) Uani 1 1 d . . .
C51A C 0.2705(3) 0.4538(2) 0.8789(2) 0.0289(9) Uani 1 1 d . . .
C52A C 0.2257(3) 0.5201(3) 0.9041(3) 0.0324(10) Uani 1 1 d . . .
F52A F 0.27852(16) 0.58450(14) 0.92412(15) 0.0382(6) Uani 1 1 d . . .
C53A C 0.1311(3) 0.5284(3) 0.9123(3) 0.0362(10) Uani 1 1 d . . .
F53A F 0.09453(18) 0.59646(16) 0.93681(18) 0.0520(7) Uani 1 1 d . . .
C54A C 0.0726(3) 0.4675(3) 0.8937(3) 0.0387(11) Uani 1 1 d . . .
F54A F -0.02145(16) 0.47256(18) 0.89995(18) 0.0575(8) Uani 1 1 d . . .
C55A C 0.1114(3) 0.3988(3) 0.8676(3) 0.0376(11) Uani 1 1 d . . .
F55A F 0.05550(17) 0.33819(18) 0.84927(19) 0.0563(7) Uani 1 1 d . . .
C56A C 0.2080(3) 0.3946(3) 0.8606(3) 0.0330(10) Uani 1 1 d . . .
F56A F 0.23596(16) 0.32477(14) 0.83456(17) 0.0442(6) Uani 1 1 d . . .
C61A C 0.3914(3) 0.5188(2) 0.7809(3) 0.0293(9) Uani 1 1 d . . .
C62A C 0.4212(3) 0.5941(3) 0.7903(3) 0.0319(10) Uani 1 1 d . . .
F62A F 0.45465(17) 0.62310(13) 0.87102(15) 0.0396(6) Uani 1 1 d . . .
C63A C 0.4205(3) 0.6466(3) 0.7187(3) 0.0414(11) Uani 1 1 d . . .
F63A F 0.45008(19) 0.71934(15) 0.73404(17) 0.0499(7) Uani 1 1 d . . .
C64A C 0.3899(3) 0.6235(3) 0.6323(3) 0.0425(12) Uani 1 1 d . . .
F64A F 0.3887(2) 0.67444(17) 0.56300(17) 0.0618(8) Uani 1 1 d . . .
C65A C 0.3594(3) 0.5502(3) 0.6189(3) 0.0401(11) Uani 1 1 d . . .
F65A F 0.3264(2) 0.52734(17) 0.53399(16) 0.0570(8) Uani 1 1 d . . .
C66A C 0.3597(3) 0.5001(2) 0.6915(3) 0.0321(10) Uani 1 1 d . . .
F66A F 0.32426(17) 0.42922(15) 0.67268(15) 0.0433(6) Uani 1 1 d . . .
C1B C 0.1101(3) 0.2277(2) 0.3744(3) 0.0317(10) Uani 1 1 d . . .
H1BA H 0.0477 0.2179 0.3412 0.038 Uiso 1 1 calc R . .
H1BB H 0.1360 0.1770 0.3935 0.038 Uiso 1 1 calc R . .
C2B C 0.0907(3) 0.2694(2) 0.4611(3) 0.0297(9) Uani 1 1 d . . .
C3B C 0.1329(3) 0.2480(2) 0.5432(2) 0.0278(9) Uani 1 1 d . . .
C4B C 0.2029(3) 0.1826(2) 0.5584(3) 0.0281(9) Uani 1 1 d . . .
H4BA H 0.2551 0.2002 0.6023 0.034 Uiso 1 1 calc R . .
H4BB H 0.2301 0.1723 0.5002 0.034 Uiso 1 1 calc R . .
C5B C 0.0125(3) 0.3283(3) 0.4521(3) 0.0407(11) Uani 1 1 d . . .
H5BA H -0.0068 0.3406 0.5125 0.061 Uiso 1 1 calc R . .
H5BB H -0.0415 0.3075 0.4141 0.061 Uiso 1 1 calc R . .
H5BC H 0.0351 0.3748 0.4240 0.061 Uiso 1 1 calc R . .
C6B C 0.1166(3) 0.2910(3) 0.6290(3) 0.0389(11) Uani 1 1 d . . .
H6BA H 0.0499 0.3053 0.6278 0.058 Uiso 1 1 calc R . .
H6BB H 0.1556 0.3373 0.6331 0.058 Uiso 1 1 calc R . .
H6BC H 0.1336 0.2582 0.6818 0.058 Uiso 1 1 calc R . .
P1B P 0.18689(8) 0.26476(7) 0.28845(7) 0.0329(3) Uani 1 1 d . . .
C11B C 0.2744(3) 0.3377(3) 0.3394(3) 0.0433(11) Uani 1 1 d . . .
C12B C 0.3542(4) 0.3517(3) 0.2794(4) 0.0623(15) Uani 1 1 d . . .
H12D H 0.3900 0.3971 0.3011 0.093 Uiso 1 1 calc R . .
H12E H 0.3279 0.3601 0.2166 0.093 Uiso 1 1 calc R . .
H12F H 0.3960 0.3070 0.2818 0.093 Uiso 1 1 calc R . .
C13B C 0.3178(3) 0.3133(3) 0.4341(3) 0.0462(12) Uani 1 1 d . . .
H13D H 0.3656 0.3508 0.4564 0.069 Uiso 1 1 calc R . .
H13E H 0.3471 0.2628 0.4301 0.069 Uiso 1 1 calc R . .
H13F H 0.2683 0.3109 0.4760 0.069 Uiso 1 1 calc R . .
C14B C 0.2243(4) 0.4146(3) 0.3535(3) 0.0504(13) Uani 1 1 d . . .
H14D H 0.2688 0.4505 0.3851 0.076 Uiso 1 1 calc R . .
H14E H 0.1710 0.4062 0.3900 0.076 Uiso 1 1 calc R . .
H14F H 0.2011 0.4359 0.2943 0.076 Uiso 1 1 calc R . .
C21B C 0.1071(3) 0.3067(3) 0.1914(3) 0.0431(12) Uani 1 1 d . . .
C22B C 0.1607(4) 0.3558(3) 0.1255(3) 0.0553(14) Uani 1 1 d . . .
H22D H 0.1169 0.3725 0.0744 0.083 Uiso 1 1 calc R . .
H22E H 0.2113 0.3253 0.1027 0.083 Uiso 1 1 calc R . .
H22F H 0.1878 0.4008 0.1578 0.083 Uiso 1 1 calc R . .
C23B C 0.0333(3) 0.3573(3) 0.2293(3) 0.0496(13) Uani 1 1 d . . .
H23D H -0.0018 0.3850 0.1794 0.074 Uiso 1 1 calc R . .
H23E H 0.0642 0.3941 0.2722 0.074 Uiso 1 1 calc R . .
H23F H -0.0103 0.3254 0.2607 0.074 Uiso 1 1 calc R . .
C24B C 0.0556(3) 0.2431(3) 0.1359(3) 0.0494(13) Uani 1 1 d . . .
H24D H 0.0108 0.2658 0.0893 0.074 Uiso 1 1 calc R . .
H24E H 0.0216 0.2106 0.1762 0.074 Uiso 1 1 calc R . .
H24F H 0.1015 0.2119 0.1066 0.074 Uiso 1 1 calc R . .
C31B C 0.2496(3) 0.1761(3) 0.2484(3) 0.0449(12) Uani 1 1 d . . .
C32B C 0.2925(4) 0.1912(3) 0.1584(3) 0.0596(15) Uani 1 1 d . . .
H32D H 0.3290 0.1463 0.1423 0.089 Uiso 1 1 calc R . .
H32E H 0.3340 0.2360 0.1651 0.089 Uiso 1 1 calc R . .
H32F H 0.2419 0.2008 0.1104 0.089 Uiso 1 1 calc R . .
C33B C 0.1812(4) 0.1074(3) 0.2351(3) 0.0520(13) Uani 1 1 d . . .
H33D H 0.2137 0.0642 0.2093 0.078 Uiso 1 1 calc R . .
H33E H 0.1266 0.1221 0.1937 0.078 Uiso 1 1 calc R . .
H33F H 0.1600 0.0925 0.2939 0.078 Uiso 1 1 calc R . .
C34B C 0.3294(3) 0.1513(3) 0.3202(3) 0.0551(14) Uani 1 1 d . . .
H34D H 0.3598 0.1049 0.2994 0.083 Uiso 1 1 calc R . .
H34E H 0.3030 0.1408 0.3779 0.083 Uiso 1 1 calc R . .
H34F H 0.3762 0.1925 0.3288 0.083 Uiso 1 1 calc R . .
B1B B 0.1626(3) 0.1003(3) 0.5963(3) 0.0249(10) Uani 1 1 d . . .
C41B C 0.0695(3) 0.0784(2) 0.5252(2) 0.0239(8) Uani 1 1 d . . .
C42B C -0.0151(3) 0.1179(2) 0.5281(2) 0.0289(9) Uani 1 1 d . . .
F42B F -0.02862(15) 0.16598(14) 0.59647(14) 0.0333(5) Uani 1 1 d . . .
C43B C -0.0906(3) 0.1111(3) 0.4636(3) 0.0404(11) Uani 1 1 d . . .
F43B F -0.17060(17) 0.15118(19) 0.47129(18) 0.0615(9) Uani 1 1 d . . .
C44B C -0.0842(3) 0.0643(3) 0.3907(3) 0.0458(13) Uani 1 1 d . . .
F44B F -0.15726(18) 0.0559(2) 0.3251(2) 0.0764(11) Uani 1 1 d . . .
C45B C -0.0032(3) 0.0221(3) 0.3842(3) 0.0347(10) Uani 1 1 d . . .
F45B F 0.00420(17) -0.02538(16) 0.31305(16) 0.0489(7) Uani 1 1 d . . .
C46B C 0.0701(3) 0.0313(2) 0.4497(3) 0.0279(9) Uani 1 1 d . . .
F46B F 0.15012(15) -0.00868(14) 0.43479(14) 0.0370(6) Uani 1 1 d . . .
C51B C 0.1386(3) 0.1023(2) 0.7044(2) 0.0246(8) Uani 1 1 d . . .
C52B C 0.0625(3) 0.0682(2) 0.7414(3) 0.0291(9) Uani 1 1 d . . .
F52B F -0.00586(14) 0.03195(13) 0.68697(14) 0.0337(5) Uani 1 1 d . . .
C53B C 0.0504(3) 0.0656(2) 0.8331(3) 0.0323(10) Uani 1 1 d . . .
F53B F -0.02539(16) 0.03030(14) 0.86355(15) 0.0393(6) Uani 1 1 d . . .
C54B C 0.1144(3) 0.1009(3) 0.8942(3) 0.0343(10) Uani 1 1 d . . .
F54B F 0.10311(18) 0.09986(16) 0.98367(15) 0.0469(7) Uani 1 1 d . . .
C55B C 0.1910(3) 0.1352(2) 0.8621(3) 0.0301(10) Uani 1 1 d . . .
F55B F 0.25639(19) 0.16810(16) 0.92165(15) 0.0502(7) Uani 1 1 d . . .
C56B C 0.2030(3) 0.1341(2) 0.7720(3) 0.0324(10) Uani 1 1 d . . .
F56B F 0.28331(15) 0.16643(14) 0.74790(15) 0.0374(6) Uani 1 1 d . . .
C61B C 0.2448(3) 0.0321(2) 0.5960(2) 0.0242(8) Uani 1 1 d . . .
C62B C 0.2252(3) -0.0424(2) 0.6168(3) 0.0282(9) Uani 1 1 d . . .
F62B F 0.13596(15) -0.05921(13) 0.63893(17) 0.0390(6) Uani 1 1 d . . .
C63B C 0.2853(3) -0.1040(2) 0.6163(3) 0.0333(10) Uani 1 1 d . . .
F63B F 0.25616(18) -0.17564(14) 0.63350(19) 0.0535(7) Uani 1 1 d . . .
C64B C 0.3750(3) -0.0920(3) 0.5934(3) 0.0362(11) Uani 1 1 d . . .
F64B F 0.43623(17) -0.15120(15) 0.5895(2) 0.0545(7) Uani 1 1 d . . .
C65B C 0.4027(3) -0.0197(3) 0.5735(3) 0.0346(10) Uani 1 1 d . . .
F65B F 0.49076(16) -0.00736(16) 0.55091(19) 0.0512(7) Uani 1 1 d . . .
C66B C 0.3388(3) 0.0405(2) 0.5746(3) 0.0309(10) Uani 1 1 d . . .
F66B F 0.37456(15) 0.10913(14) 0.55269(16) 0.0377(6) 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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
C2A C1A P1A 124.1(3) . . ?
C3A C2A C5A 120.4(4) . . ?
C3A C2A C1A 122.9(4) . . ?
C5A C2A C1A 116.6(4) . . ?
C2A C3A C4A 125.7(4) . . ?
C2A C3A C6A 119.0(4) . . ?
C4A C3A C6A 115.3(3) . . ?
C3A C4A B1A 117.1(3) . . ?
C1A P1A C11A 112.38(18) . . ?
C1A P1A C31A 101.66(19) . . ?
C11A P1A C31A 111.76(19) . . ?
C1A P1A C21A 109.90(19) . . ?
C11A P1A C21A 110.6(2) . . ?
C31A P1A C21A 110.24(19) . . ?
C12A C11A C14A 109.8(4) . . ?
C12A C11A C13A 107.1(3) . . ?
C14A C11A C13A 106.3(4) . . ?
C12A C11A P1A 111.8(3) . . ?
C14A C11A P1A 110.7(3) . . ?
C13A C11A P1A 110.8(3) . . ?
C24A C21A C22A 108.2(4) . . ?
C24A C21A C23A 106.3(4) . . ?
C22A C21A C23A 108.0(4) . . ?
C24A C21A P1A 111.8(3) . . ?
C22A C21A P1A 110.8(3) . . ?
C23A C21A P1A 111.6(3) . . ?
C33A C31A C32A 108.7(3) . . ?
C33A C31A C34A 105.8(4) . . ?
C32A C31A C34A 107.8(3) . . ?
C33A C31A P1A 110.0(3) . . ?
C32A C31A P1A 113.1(3) . . ?
C34A C31A P1A 111.3(3) . . ?
C61A B1A C51A 103.6(3) . . ?
C61A B1A C41A 111.1(3) . . ?
C51A B1A C41A 114.1(3) . . ?
C61A B1A C4A 109.0(3) . . ?
C51A B1A C4A 116.2(3) . . ?
C41A B1A C4A 102.9(3) . . ?
C42A C41A C46A 112.7(4) . . ?
C42A C41A B1A 127.5(4) . . ?
C46A C41A B1A 119.0(3) . . ?
F42A C42A C43A 114.9(4) . . ?
F42A C42A C41A 120.6(3) . . ?
C43A C42A C41A 124.4(4) . . ?
F43A C43A C44A 120.6(4) . . ?
F43A C43A C42A 120.6(4) . . ?
C44A C43A C42A 118.8(4) . . ?
C45A C44A F44A 121.4(4) . . ?
C45A C44A C43A 119.9(4) . . ?
F44A C44A C43A 118.7(4) . . ?
C44A C45A F45A 121.2(4) . . ?
C44A C45A C46A 120.0(4) . . ?
F45A C45A C46A 118.8(4) . . ?
F46A C46A C45A 116.3(4) . . ?
F46A C46A C41A 119.5(3) . . ?
C45A C46A C41A 124.2(4) . . ?
C56A C51A C52A 112.0(4) . . ?
C56A C51A B1A 128.0(4) . . ?
C52A C51A B1A 119.7(4) . . ?
F52A C52A C53A 114.8(4) . . ?
F52A C52A C51A 119.1(3) . . ?
C53A C52A C51A 126.2(4) . . ?
F53A C53A C54A 119.6(4) . . ?
F53A C53A C52A 121.2(4) . . ?
C54A C53A C52A 119.1(4) . . ?
F54A C54A C53A 121.7(4) . . ?
F54A C54A C55A 119.8(4) . . ?
C53A C54A C55A 118.6(4) . . ?
F55A C55A C54A 119.7(4) . . ?
F55A C55A C56A 121.2(4) . . ?
C54A C55A C56A 119.2(4) . . ?
F56A C56A C51A 122.2(4) . . ?
F56A C56A C55A 112.9(4) . . ?
C51A C56A C55A 125.0(4) . . ?
C62A C61A C66A 112.7(4) . . ?
C62A C61A B1A 126.3(3) . . ?
C66A C61A B1A 120.8(4) . . ?
F62A C62A C61A 121.9(4) . . ?
F62A C62A C63A 113.8(4) . . ?
C61A C62A C63A 124.3(4) . . ?
F63A C63A C64A 120.0(4) . . ?
F63A C63A C62A 120.4(4) . . ?
C64A C63A C62A 119.5(4) . . ?
F64A C64A C65A 121.7(4) . . ?
F64A C64A C63A 119.5(4) . . ?
C65A C64A C63A 118.8(4) . . ?
F65A C65A C64A 119.3(4) . . ?
F65A C65A C66A 120.5(4) . . ?
C64A C65A C66A 120.2(4) . . ?
F66A C66A C65A 116.2(3) . . ?
F66A C66A C61A 119.4(4) . . ?
C65A C66A C61A 124.4(4) . . ?
C2B C1B P1B 124.7(3) . . ?
C3B C2B C5B 122.0(3) . . ?
C3B C2B C1B 121.5(4) . . ?
C5B C2B C1B 116.0(3) . . ?
C2B C3B C6B 121.6(4) . . ?
C2B C3B C4B 124.9(3) . . ?
C6B C3B C4B 113.4(3) . . ?
C3B C4B B1B 117.2(3) . . ?
C1B P1B C11B 111.62(19) . . ?
C1B P1B C21B 107.5(2) . . ?
C11B P1B C21B 111.8(2) . . ?
C1B P1B C31B 104.4(2) . . ?
C11B P1B C31B 111.1(2) . . ?
C21B P1B C31B 110.1(2) . . ?
C12B C11B C13B 108.3(4) . . ?
C12B C11B C14B 108.5(4) . . ?
C13B C11B C14B 105.7(4) . . ?
C12B C11B P1B 112.1(3) . . ?
C13B C11B P1B 111.9(3) . . ?
C14B C11B P1B 110.1(3) . . ?
C23B C21B C24B 107.8(4) . . ?
C23B C21B C22B 107.8(4) . . ?
C24B C21B C22B 107.8(4) . . ?
C23B C21B P1B 109.5(3) . . ?
C24B C21B P1B 110.6(3) . . ?
C22B C21B P1B 113.2(3) . . ?
C32B C31B C33B 108.6(4) . . ?
C32B C31B C34B 108.5(4) . . ?
C33B C31B C34B 106.7(4) . . ?
C32B C31B P1B 111.3(4) . . ?
C33B C31B P1B 111.2(3) . . ?
C34B C31B P1B 110.5(3) . . ?
C41B B1B C4B 105.4(3) . . ?
C41B B1B C51B 113.1(3) . . ?
C4B B1B C51B 114.3(3) . . ?
C41B B1B C61B 110.8(3) . . ?
C4B B1B C61B 110.6(3) . . ?
C51B B1B C61B 102.7(3) . . ?
C46B C41B C42B 112.7(3) . . ?
C46B C41B B1B 125.7(3) . . ?
C42B C41B B1B 120.8(3) . . ?
F42B C42B C43B 114.9(3) . . ?
F42B C42B C41B 121.0(3) . . ?
C43B C42B C41B 124.1(4) . . ?
F43B C43B C44B 119.6(3) . . ?
F43B C43B C42B 120.6(4) . . ?
C44B C43B C42B 119.8(4) . . ?
C43B C44B F44B 121.7(4) . . ?
C43B C44B C45B 119.4(4) . . ?
F44B C44B C45B 118.9(4) . . ?
F45B C45B C46B 121.0(3) . . ?
F45B C45B C44B 120.4(3) . . ?
C46B C45B C44B 118.6(4) . . ?
C45B C46B F46B 114.8(3) . . ?
C45B C46B C41B 125.4(4) . . ?
F46B C46B C41B 119.8(3) . . ?
C52B C51B C56B 111.8(3) . . ?
C52B C51B B1B 127.0(3) . . ?
C56B C51B B1B 120.9(3) . . ?
F52B C52B C53B 114.7(4) . . ?
F52B C52B C51B 120.6(3) . . ?
C53B C52B C51B 124.7(4) . . ?
F53B C53B C54B 119.2(4) . . ?
F53B C53B C52B 120.9(4) . . ?
C54B C53B C52B 119.9(4) . . ?
F54B C54B C55B 121.0(4) . . ?
F54B C54B C53B 120.7(4) . . ?
C55B C54B C53B 118.2(4) . . ?
F55B C55B C56B 120.4(4) . . ?
F55B C55B C54B 119.1(3) . . ?
C56B C55B C54B 120.5(4) . . ?
F56B C56B C55B 115.8(3) . . ?
F56B C56B C51B 119.4(3) . . ?
C55B C56B C51B 124.8(4) . . ?
C62B C61B C66B 111.4(3) . . ?
C62B C61B B1B 121.3(3) . . ?
C66B C61B B1B 127.2(3) . . ?
C61B C62B F62B 117.9(3) . . ?
C61B C62B C63B 127.0(4) . . ?
F62B C62B C63B 115.1(3) . . ?
F63B C63B C64B 119.9(4) . . ?
F63B C63B C62B 121.5(4) . . ?
C64B C63B C62B 118.5(4) . . ?
F64B C64B C65B 119.8(4) . . ?
F64B C64B C63B 120.8(4) . . ?
C65B C64B C63B 119.4(4) . . ?
F65B C65B C64B 119.8(4) . . ?
F65B C65B C66B 120.5(4) . . ?
C64B C65B C66B 119.7(4) . . ?
F66B C66B C65B 114.0(3) . . ?
F66B C66B C61B 122.1(3) . . ?
C65B C66B C61B 123.9(4) . . ?
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
C1A C2A 1.521(5) . ?
C1A P1A 1.846(4) . ?
C2A C3A 1.327(5) . ?
C2A C5A 1.512(6) . ?
C3A C4A 1.507(6) . ?
C3A C6A 1.514(5) . ?
C4A B1A 1.667(6) . ?
P1A C11A 1.887(4) . ?
P1A C31A 1.894(4) . ?
P1A C21A 1.897(4) . ?
C11A C12A 1.534(6) . ?
C11A C14A 1.550(6) . ?
C11A C13A 1.559(6) . ?
C21A C24A 1.533(7) . ?
C21A C22A 1.535(6) . ?
C21A C23A 1.542(7) . ?
C31A C33A 1.531(6) . ?
C31A C32A 1.543(6) . ?
C31A C34A 1.563(6) . ?
B1A C61A 1.656(6) . ?
B1A C51A 1.658(6) . ?
B1A C41A 1.666(6) . ?
C41A C42A 1.381(6) . ?
C41A C46A 1.398(6) . ?
C42A F42A 1.359(4) . ?
C42A C43A 1.380(6) . ?
C43A F43A 1.343(5) . ?
C43A C44A 1.377(6) . ?
C44A C45A 1.330(6) . ?
C44A F44A 1.372(5) . ?
C45A F45A 1.363(5) . ?
C45A C46A 1.374(6) . ?
C46A F46A 1.365(5) . ?
C51A C56A 1.375(6) . ?
C51A C52A 1.388(6) . ?
C52A F52A 1.369(5) . ?
C52A C53A 1.371(6) . ?
C53A F53A 1.358(5) . ?
C53A C54A 1.364(6) . ?
C54A F54A 1.353(5) . ?
C54A C55A 1.388(7) . ?
C55A F55A 1.337(5) . ?
C55A C56A 1.390(6) . ?
C56A F56A 1.348(5) . ?
C61A C62A 1.385(6) . ?
C61A C66A 1.396(5) . ?
C62A F62A 1.342(5) . ?
C62A C63A 1.399(6) . ?
C63A F63A 1.351(5) . ?
C63A C64A 1.371(6) . ?
C64A F64A 1.354(5) . ?
C64A C65A 1.360(7) . ?
C65A F65A 1.359(5) . ?
C65A C66A 1.383(6) . ?
C66A F66A 1.356(5) . ?
C1B C2B 1.520(5) . ?
C1B P1B 1.863(4) . ?
C2B C3B 1.356(5) . ?
C2B C5B 1.512(6) . ?
C3B C6B 1.508(5) . ?
C3B C4B 1.518(5) . ?
C4B B1B 1.662(6) . ?
P1B C11B 1.889(5) . ?
P1B C21B 1.895(4) . ?
P1B C31B 1.907(5) . ?
C11B C12B 1.522(7) . ?
C11B C13B 1.538(6) . ?
C11B C14B 1.543(7) . ?
C21B C23B 1.517(7) . ?
C21B C24B 1.528(7) . ?
C21B C22B 1.547(7) . ?
C31B C32B 1.534(6) . ?
C31B C33B 1.545(7) . ?
C31B C34B 1.546(6) . ?
B1B C41B 1.661(5) . ?
B1B C51B 1.663(6) . ?
B1B C61B 1.669(6) . ?
C41B C46B 1.386(5) . ?
C41B C42B 1.392(5) . ?
C42B F42B 1.340(4) . ?
C42B C43B 1.376(5) . ?
C43B F43B 1.350(5) . ?
C43B C44B 1.360(6) . ?
C44B F44B 1.364(5) . ?
C44B C45B 1.379(6) . ?
C45B F45B 1.350(5) . ?
C45B C46B 1.368(5) . ?
C46B F46B 1.370(4) . ?
C51B C52B 1.389(5) . ?
C51B C56B 1.408(5) . ?
C52B F52B 1.362(4) . ?
C52B C53B 1.382(5) . ?
C53B F53B 1.354(4) . ?
C53B C54B 1.370(6) . ?
C54B F54B 1.345(4) . ?
C54B C55B 1.366(6) . ?
C55B F55B 1.350(4) . ?
C55B C56B 1.356(5) . ?
C56B F56B 1.351(5) . ?
C61B C62B 1.369(6) . ?
C61B C66B 1.411(5) . ?
C62B F62B 1.371(4) . ?
C62B C63B 1.374(6) . ?
C63B F63B 1.348(5) . ?
C63B C64B 1.366(6) . ?
C64B F64B 1.357(5) . ?
C64B C65B 1.361(6) . ?
C65B F65B 1.343(5) . ?
C65B C66B 1.390(6) . ?
C66B F66B 1.352(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180995
