#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:32:50 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126779.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_7126779
loop_
_publ_author_name
'Chen, Chaohuang'
'Daniliuc, Constantin G.'
'Mück-Lichtenfeld, Christian'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 A rare olefin 1,1-carboboration reaction opens a synthetic pathway to an
 unusually structured frustrated Lewis pair.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8806
_journal_page_last               8809
_journal_paper_doi               10.1039/d0cc01255f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C48 H38 B F10 P'
_chemical_formula_weight         846.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                111.4550(10)
_cell_angle_beta                 95.2410(10)
_cell_angle_gamma                97.459(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0403(3)
_cell_length_b                   13.4516(3)
_cell_length_c                   13.5382(3)
_cell_measurement_reflns_used    4786
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2000.43(8)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection
;

Collect (Nonius B.V., 1998)
;
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17312
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0884P)²+3.9831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                5698
_reflns_number_total             6858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01255f2.cif
_cod_data_source_block           erk9479
_cod_depositor_comments
'Adding full bibliography for 7126774--7126779.cif.'
_cod_database_code               7126779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.71219(8) 0.42482(7) 0.24782(7) 0.0275(2) Uani d . . . 1 . .
H H1 0.762(3) 0.520(3) 0.265(3) 0.027(9) Uiso d . . . 1 . .
C C1 0.7635(3) 0.3910(3) 0.3589(3) 0.0280(7) Uani d . . . 1 . .
H H1A 0.7999 0.3261 0.3336 0.034 Uiso calc U . R 1 . .
H H1B 0.8193 0.4521 0.412 0.034 Uiso calc U . R 1 . .
C C2 0.6570(3) 0.3682(3) 0.4090(3) 0.0250(7) Uani d . . . 1 . .
H H2 0.6176 0.2923 0.365 0.03 Uiso calc U . R 1 . .
C C4 0.5679(3) 0.4321(3) 0.2742(3) 0.0331(8) Uani d . . . 1 . .
H H4A 0.5417 0.495 0.2641 0.04 Uiso calc U . R 1 . .
H H4B 0.5151 0.3647 0.2278 0.04 Uiso calc U . R 1 . .
C C3 0.5802(3) 0.4458(3) 0.3934(3) 0.0295(8) Uani d . . . 1 . .
H H3A 0.614 0.5217 0.4401 0.035 Uiso calc U . R 1 . .
H H3B 0.5049 0.4285 0.413 0.035 Uiso calc U . R 1 . .
B B1 0.6900(3) 0.3774(3) 0.5345(3) 0.0269(8) Uani d . . . 1 . .
C C11 0.7382(3) 0.3450(3) 0.1149(3) 0.0253(7) Uani d . . . 1 . .
C C12 0.7949(3) 0.3991(3) 0.0579(3) 0.0277(7) Uani d . . . 1 . .
C C13 0.8176(3) 0.3379(3) -0.0436(3) 0.0340(8) Uani d . . . 1 . .
H H13 0.855 0.3734 -0.0836 0.041 Uiso calc U . R 1 . .
C C14 0.7867(3) 0.2263(3) -0.0870(3) 0.0401(9) Uani d . . . 1 . .
H H14 0.8039 0.1858 -0.1559 0.048 Uiso calc U . R 1 . .
C C15 0.7308(3) 0.1732(3) -0.0307(3) 0.0341(8) Uani d . . . 1 . .
H H15 0.7102 0.0964 -0.0613 0.041 Uiso calc U . R 1 . .
C C16 0.7044(3) 0.2305(3) 0.0697(3) 0.0292(8) Uani d . . . 1 . .
C C21 0.8372(3) 0.5186(3) 0.1023(3) 0.0294(8) Uani d . . . 1 . .
C C22 0.7691(3) 0.5898(3) 0.0847(3) 0.0324(8) Uani d . . . 1 . .
C C23 0.8105(3) 0.7002(3) 0.1295(3) 0.0366(9) Uani d . . . 1 . .
H H23 0.7654 0.7484 0.1165 0.044 Uiso calc U . R 1 . .
C C24 0.9163(4) 0.7429(3) 0.1931(3) 0.0393(9) Uani d . . . 1 . .
C C25 0.9825(3) 0.6710(3) 0.2077(3) 0.0360(8) Uani d . . . 1 . .
H H25 1.0553 0.6991 0.2499 0.043 Uiso calc U . R 1 . .
C C26 0.9462(3) 0.5596(3) 0.1629(3) 0.0296(8) Uani d . . . 1 . .
C C27 0.6527(4) 0.5479(4) 0.0192(4) 0.0498(11) Uani d . . . 1 . .
H H27A 0.6126 0.6088 0.0277 0.075 Uiso calc U . R 1 . .
H H27B 0.6102 0.4965 0.0439 0.075 Uiso calc U . R 1 . .
H H27C 0.6596 0.5113 -0.0567 0.075 Uiso calc U . R 1 . .
C C28 0.9572(5) 0.8639(4) 0.2436(4) 0.0560(12) Uani d . . . 1 . .
H H28A 1.029 0.8796 0.2913 0.084 Uiso calc U . R 1 . .
H H28B 0.9006 0.8989 0.2851 0.084 Uiso calc U . R 1 . .
H H28C 0.9685 0.892 0.1872 0.084 Uiso calc U . R 1 . .
C C29 1.0215(3) 0.4825(3) 0.1758(3) 0.0415(9) Uani d . . . 1 . .
H H29A 1.0927 0.5241 0.2222 0.062 Uiso calc U . R 1 . .
H H29B 1.0378 0.4372 0.1053 0.062 Uiso calc U . R 1 . .
H H29C 0.9831 0.4362 0.2084 0.062 Uiso calc U . R 1 . .
C C31 0.6405(3) 0.1703(3) 0.1261(3) 0.0291(7) Uani d . . . 1 . .
C C32 0.5213(3) 0.1573(3) 0.1133(3) 0.0317(8) Uani d . . . 1 . .
C C33 0.4624(3) 0.1041(3) 0.1686(3) 0.0355(8) Uani d . . . 1 . .
H H33 0.3825 0.0993 0.1637 0.043 Uiso calc U . R 1 . .
C C34 0.5178(3) 0.0579(3) 0.2308(3) 0.0353(8) Uani d . . . 1 . .
C C35 0.6339(3) 0.0649(3) 0.2364(3) 0.0346(8) Uani d . . . 1 . .
H H35 0.6718 0.0312 0.2768 0.041 Uiso calc U . R 1 . .
C C36 0.6973(3) 0.1196(3) 0.1848(3) 0.0313(8) Uani d . . . 1 . .
C C37 0.4567(3) 0.1961(3) 0.0373(3) 0.0391(9) Uani d . . . 1 . .
H H37A 0.451 0.1436 -0.0365 0.059 Uiso calc U . R 1 . .
H H37B 0.4967 0.2668 0.0433 0.059 Uiso calc U . R 1 . .
H H37C 0.3805 0.203 0.0558 0.059 Uiso calc U . R 1 . .
C C38 0.4512(4) 0.0010(4) 0.2910(4) 0.0497(11) Uani d . . . 1 . .
H H38A 0.4307 -0.0768 0.2468 0.074 Uiso calc U . R 1 . .
H H38B 0.3823 0.0315 0.3066 0.074 Uiso calc U . R 1 . .
H H38C 0.4979 0.0114 0.3585 0.074 Uiso calc U . R 1 . .
C C39 0.8236(3) 0.1221(3) 0.1913(3) 0.0416(9) Uani d . . . 1 . .
H H39A 0.8526 0.1135 0.2572 0.062 Uiso calc U . R 1 . .
H H39B 0.8608 0.1917 0.1921 0.062 Uiso calc U . R 1 . .
H H39C 0.8392 0.0628 0.1289 0.062 Uiso calc U . R 1 . .
C C41 0.5848(3) 0.3265(3) 0.5824(3) 0.0272(7) Uani d . . . 1 . .
F F42 0.44440(18) 0.26137(19) 0.42630(17) 0.0408(5) Uani d . . . 1 . .
C C42 0.4766(3) 0.2728(3) 0.5285(3) 0.0296(8) Uani d . . . 1 . .
F F43 0.29444(19) 0.1731(2) 0.5135(2) 0.0552(7) Uani d . . . 1 . .
C C43 0.3962(3) 0.2267(3) 0.5720(3) 0.0359(8) Uani d . . . 1 . .
F F44 0.3442(2) 0.1822(2) 0.7175(2) 0.0515(6) Uani d . . . 1 . .
C C44 0.4197(3) 0.2303(3) 0.6743(3) 0.0369(9) Uani d . . . 1 . .
F F45 0.5496(2) 0.2889(2) 0.83405(18) 0.0495(6) Uani d . . . 1 . .
C C45 0.5248(3) 0.2847(3) 0.7332(3) 0.0360(9) Uani d . . . 1 . .
F F46 0.70573(19) 0.37602(19) 0.74778(17) 0.0414(5) Uani d . . . 1 . .
C C46 0.6028(3) 0.3289(3) 0.6861(3) 0.0303(8) Uani d . . . 1 . .
C C51 0.7937(3) 0.3062(3) 0.5313(3) 0.0255(7) Uani d . . . 1 . .
F F52 0.66686(17) 0.14047(16) 0.48901(18) 0.0387(5) Uani d . . . 1 . .
C C52 0.7740(3) 0.1949(3) 0.5048(3) 0.0294(8) Uani d . . . 1 . .
F F53 0.8288(2) 0.02361(18) 0.4613(2) 0.0543(7) Uani d . . . 1 . .
C C53 0.8571(3) 0.1307(3) 0.4888(3) 0.0357(8) Uani d . . . 1 . .
F F54 1.0502(2) 0.1173(2) 0.4869(2) 0.0541(7) Uani d . . . 1 . .
C C54 0.9690(3) 0.1780(3) 0.5015(3) 0.0352(8) Uani d . . . 1 . .
F F55 1.10367(18) 0.33639(19) 0.5460(2) 0.0460(6) Uani d . . . 1 . .
C C55 0.9944(3) 0.2885(3) 0.5307(3) 0.0346(8) Uani d . . . 1 . .
F F56 0.94362(17) 0.45631(17) 0.56941(18) 0.0370(5) Uani d . . . 1 . .
C C56 0.9088(3) 0.3490(3) 0.5442(3) 0.0284(7) Uani d . . . 1 . .
C C5 0.7288(3) 0.5009(3) 0.6119(3) 0.0274(7) Uani d . . . 1 . .
C C6 0.7570(3) 0.5952(3) 0.6717(3) 0.0318(8) Uani d . . . 1 . .
C C61 0.7973(3) 0.7061(3) 0.7432(3) 0.0306(8) Uani d . . . 1 . .
C C62 0.8159(3) 0.7874(3) 0.7024(3) 0.0392(9) Uani d . . . 1 . .
H H62 0.7998 0.7693 0.6272 0.047 Uiso calc U . R 1 . .
C C63 0.8572(4) 0.8933(3) 0.7695(4) 0.0452(10) Uani d . . . 1 . .
H H63 0.8698 0.9473 0.7401 0.054 Uiso calc U . R 1 . .
C C64 0.8805(3) 0.9224(3) 0.8796(4) 0.0460(10) Uani d . . . 1 . .
H H64 0.9079 0.9959 0.9258 0.055 Uiso calc U . R 1 . .
C C65 0.8632(4) 0.8422(4) 0.9214(3) 0.0451(10) Uani d . . . 1 . .
H H65 0.8799 0.8608 0.9966 0.054 Uiso calc U . R 1 . .
C C66 0.8218(3) 0.7354(3) 0.8540(3) 0.0375(9) Uani d . . . 1 . .
H H66 0.8099 0.6814 0.8835 0.045 Uiso calc U . R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C11 . . 118.79(16) ?
C1 P1 C4 . . 98.20(16) ?
C11 P1 C4 . . 119.82(16) ?
C1 P1 H1 . . 107.4(16) ?
C11 P1 H1 . . 103.7(16) ?
C4 P1 H1 . . 108.3(16) ?
C2 C1 P1 . . 105.2(2) ?
C2 C1 H1A . . 110.7 ?
P1 C1 H1A . . 110.7 ?
C2 C1 H1B . . 110.7 ?
P1 C1 H1B . . 110.7 ?
H1A C1 H1B . . 108.8 ?
C3 C2 C1 . . 104.8(3) ?
C3 C2 B1 . . 116.0(3) ?
C1 C2 B1 . . 112.2(3) ?
C3 C2 H2 . . 107.8 ?
C1 C2 H2 . . 107.8 ?
B1 C2 H2 . . 107.8 ?
C3 C4 P1 . . 101.2(2) ?
C3 C4 H4A . . 111.5 ?
P1 C4 H4A . . 111.5 ?
C3 C4 H4B . . 111.5 ?
P1 C4 H4B . . 111.5 ?
H4A C4 H4B . . 109.3 ?
C2 C3 C4 . . 108.2(3) ?
C2 C3 H3A . . 110.1 ?
C4 C3 H3A . . 110.1 ?
C2 C3 H3B . . 110.1 ?
C4 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
C5 B1 C41 . . 107.1(3) ?
C5 B1 C51 . . 112.0(3) ?
C41 B1 C51 . . 108.2(3) ?
C5 B1 C2 . . 109.7(3) ?
C41 B1 C2 . . 114.4(3) ?
C51 B1 C2 . . 105.5(3) ?
C12 C11 C16 . . 120.6(3) ?
C12 C11 P1 . . 118.2(3) ?
C16 C11 P1 . . 121.2(3) ?
C13 C12 C11 . . 118.5(3) ?
C13 C12 C21 . . 118.0(3) ?
C11 C12 C21 . . 123.4(3) ?
C14 C13 C12 . . 121.1(3) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C13 C14 C15 . . 120.3(3) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C16 . . 120.9(3) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C15 C16 C11 . . 118.6(3) ?
C15 C16 C31 . . 119.1(3) ?
C11 C16 C31 . . 122.3(3) ?
C22 C21 C26 . . 120.1(3) ?
C22 C21 C12 . . 120.7(3) ?
C26 C21 C12 . . 119.2(3) ?
C23 C22 C21 . . 118.8(3) ?
C23 C22 C27 . . 120.0(3) ?
C21 C22 C27 . . 121.2(3) ?
C22 C23 C24 . . 122.0(4) ?
C22 C23 H23 . . 119.0 ?
C24 C23 H23 . . 119.0 ?
C25 C24 C23 . . 118.1(4) ?
C25 C24 C28 . . 121.3(4) ?
C23 C24 C28 . . 120.6(4) ?
C24 C25 C26 . . 122.3(4) ?
C24 C25 H25 . . 118.8 ?
C26 C25 H25 . . 118.8 ?
C25 C26 C21 . . 118.6(3) ?
C25 C26 C29 . . 121.5(3) ?
C21 C26 C29 . . 119.9(3) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C36 C31 C32 . . 119.9(3) ?
C36 C31 C16 . . 120.7(3) ?
C32 C31 C16 . . 119.3(3) ?
C33 C32 C31 . . 119.1(3) ?
C33 C32 C37 . . 119.7(3) ?
C31 C32 C37 . . 121.2(3) ?
C34 C33 C32 . . 121.5(4) ?
C34 C33 H33 . . 119.3 ?
C32 C33 H33 . . 119.3 ?
C35 C34 C33 . . 118.6(3) ?
C35 C34 C38 . . 121.1(4) ?
C33 C34 C38 . . 120.3(4) ?
C34 C35 C36 . . 122.3(4) ?
C34 C35 H35 . . 118.9 ?
C36 C35 H35 . . 118.9 ?
C35 C36 C31 . . 118.4(3) ?
C35 C36 C39 . . 120.0(3) ?
C31 C36 C39 . . 121.6(3) ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C34 C38 H38A . . 109.5 ?
C34 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C34 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C36 C39 H39A . . 109.5 ?
C36 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C36 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C46 C41 C42 . . 112.6(3) ?
C46 C41 B1 . . 119.5(3) ?
C42 C41 B1 . . 127.8(3) ?
F42 C42 C43 . . 114.8(3) ?
F42 C42 C41 . . 120.9(3) ?
C43 C42 C41 . . 124.3(3) ?
F43 C43 C44 . . 118.7(3) ?
F43 C43 C42 . . 120.8(3) ?
C44 C43 C42 . . 120.4(3) ?
F44 C44 C43 . . 121.7(4) ?
F44 C44 C45 . . 120.0(4) ?
C43 C44 C45 . . 118.2(3) ?
F45 C45 C46 . . 121.6(3) ?
F45 C45 C44 . . 119.1(3) ?
C46 C45 C44 . . 119.2(3) ?
F46 C46 C45 . . 115.4(3) ?
F46 C46 C41 . . 119.4(3) ?
C45 C46 C41 . . 125.2(3) ?
C52 C51 C56 . . 112.6(3) ?
C52 C51 B1 . . 123.0(3) ?
C56 C51 B1 . . 124.1(3) ?
F52 C52 C53 . . 115.0(3) ?
F52 C52 C51 . . 120.2(3) ?
C53 C52 C51 . . 124.8(3) ?
F53 C53 C54 . . 120.3(3) ?
F53 C53 C52 . . 120.1(3) ?
C54 C53 C52 . . 119.7(3) ?
F54 C54 C55 . . 121.2(3) ?
F54 C54 C53 . . 120.4(3) ?
C55 C54 C53 . . 118.3(3) ?
F55 C55 C54 . . 119.2(3) ?
F55 C55 C56 . . 120.8(3) ?
C54 C55 C56 . . 120.1(3) ?
F56 C56 C55 . . 114.8(3) ?
F56 C56 C51 . . 120.7(3) ?
C55 C56 C51 . . 124.5(3) ?
C6 C5 B1 . . 179.1(4) ?
C5 C6 C61 . . 176.6(4) ?
C66 C61 C62 . . 118.1(3) ?
C66 C61 C6 . . 121.6(3) ?
C62 C61 C6 . . 120.3(3) ?
C63 C62 C61 . . 120.9(4) ?
C63 C62 H62 . . 119.5 ?
C61 C62 H62 . . 119.5 ?
C62 C63 C64 . . 120.8(4) ?
C62 C63 H63 . . 119.6 ?
C64 C63 H63 . . 119.6 ?
C63 C64 C65 . . 119.0(4) ?
C63 C64 H64 . . 120.5 ?
C65 C64 H64 . . 120.5 ?
C66 C65 C64 . . 120.4(4) ?
C66 C65 H65 . . 119.8 ?
C64 C65 H65 . . 119.8 ?
C65 C66 C61 . . 120.8(4) ?
C65 C66 H66 . . 119.6 ?
C61 C66 H66 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1 . 1.804(3) ?
P1 C11 . 1.807(3) ?
P1 C4 . 1.813(4) ?
P1 H1 . 1.27(4) ?
C1 C2 . 1.551(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.538(5) ?
C2 B1 . 1.665(5) ?
C2 H2 . 1.0 ?
C4 C3 . 1.547(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
B1 C5 . 1.585(5) ?
B1 C41 . 1.657(5) ?
B1 C51 . 1.664(5) ?
C11 C12 . 1.404(5) ?
C11 C16 . 1.420(5) ?
C12 C13 . 1.393(5) ?
C12 C21 . 1.492(5) ?
C13 C14 . 1.381(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.382(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.386(5) ?
C15 H15 . 0.95 ?
C16 C31 . 1.492(5) ?
C21 C22 . 1.408(5) ?
C21 C26 . 1.409(5) ?
C22 C23 . 1.384(5) ?
C22 C27 . 1.506(5) ?
C23 C24 . 1.393(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.385(6) ?
C24 C28 . 1.509(6) ?
C25 C26 . 1.386(5) ?
C25 H25 . 0.95 ?
C26 C29 . 1.509(5) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C36 . 1.408(5) ?
C31 C32 . 1.411(5) ?
C32 C33 . 1.390(5) ?
C32 C37 . 1.512(5) ?
C33 C34 . 1.389(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.382(6) ?
C34 C38 . 1.520(5) ?
C35 C36 . 1.392(5) ?
C35 H35 . 0.95 ?
C36 C39 . 1.510(5) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 C46 . 1.387(5) ?
C41 C42 . 1.396(5) ?
F42 C42 . 1.349(4) ?
C42 C43 . 1.373(5) ?
F43 C43 . 1.351(4) ?
C43 C44 . 1.370(6) ?
F44 C44 . 1.345(4) ?
C44 C45 . 1.385(6) ?
F45 C45 . 1.349(4) ?
C45 C46 . 1.374(5) ?
F46 C46 . 1.362(4) ?
C51 C52 . 1.387(5) ?
C51 C56 . 1.399(5) ?
F52 C52 . 1.355(4) ?
C52 C53 . 1.385(5) ?
F53 C53 . 1.337(4) ?
C53 C54 . 1.380(5) ?
F54 C54 . 1.336(4) ?
C54 C55 . 1.374(5) ?
F55 C55 . 1.350(4) ?
C55 C56 . 1.379(5) ?
F56 C56 . 1.353(4) ?
C5 C6 . 1.211(5) ?
C6 C61 . 1.438(5) ?
C61 C66 . 1.396(5) ?
C61 C62 . 1.398(5) ?
C62 C63 . 1.374(6) ?
C62 H62 . 0.95 ?
C63 C64 . 1.386(6) ?
C63 H63 . 0.95 ?
C64 C65 . 1.392(7) ?
C64 H64 . 0.95 ?
C65 C66 . 1.384(6) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -122.4(2) ?
C4 P1 C1 C2 . . . . 8.3(3) ?
P1 C1 C2 C3 . . . . -33.5(3) ?
P1 C1 C2 B1 . . . . -160.2(2) ?
C1 P1 C4 C3 . . . . 18.9(3) ?
C11 P1 C4 C3 . . . . 149.0(2) ?
C1 C2 C3 C4 . . . . 50.8(4) ?
B1 C2 C3 C4 . . . . 175.2(3) ?
P1 C4 C3 C2 . . . . -42.4(3) ?
C3 C2 B1 C5 . . . . -47.2(4) ?
C1 C2 B1 C5 . . . . 73.3(3) ?
C3 C2 B1 C41 . . . . 73.2(4) ?
C1 C2 B1 C41 . . . . -166.3(3) ?
C3 C2 B1 C51 . . . . -168.0(3) ?
C1 C2 B1 C51 . . . . -47.5(3) ?
C1 P1 C11 C12 . . . . -124.0(3) ?
C4 P1 C11 C12 . . . . 115.9(3) ?
C1 P1 C11 C16 . . . . 54.9(3) ?
C4 P1 C11 C16 . . . . -65.3(3) ?
C16 C11 C12 C13 . . . . -0.3(5) ?
P1 C11 C12 C13 . . . . 178.5(3) ?
C16 C11 C12 C21 . . . . -177.3(3) ?
P1 C11 C12 C21 . . . . 1.6(4) ?
C11 C12 C13 C14 . . . . -0.9(5) ?
C21 C12 C13 C14 . . . . 176.3(3) ?
C12 C13 C14 C15 . . . . 0.9(6) ?
C13 C14 C15 C16 . . . . 0.2(6) ?
C14 C15 C16 C11 . . . . -1.4(5) ?
C14 C15 C16 C31 . . . . 177.9(3) ?
C12 C11 C16 C15 . . . . 1.5(5) ?
P1 C11 C16 C15 . . . . -177.4(3) ?
C12 C11 C16 C31 . . . . -177.9(3) ?
P1 C11 C16 C31 . . . . 3.3(5) ?
C13 C12 C21 C22 . . . . 91.0(4) ?
C11 C12 C21 C22 . . . . -92.1(4) ?
C13 C12 C21 C26 . . . . -89.4(4) ?
C11 C12 C21 C26 . . . . 87.6(4) ?
C26 C21 C22 C23 . . . . -1.2(5) ?
C12 C21 C22 C23 . . . . 178.5(3) ?
C26 C21 C22 C27 . . . . 179.3(4) ?
C12 C21 C22 C27 . . . . -1.0(5) ?
C21 C22 C23 C24 . . . . -1.3(6) ?
C27 C22 C23 C24 . . . . 178.2(4) ?
C22 C23 C24 C25 . . . . 2.4(6) ?
C22 C23 C24 C28 . . . . -178.0(4) ?
C23 C24 C25 C26 . . . . -1.0(6) ?
C28 C24 C25 C26 . . . . 179.4(4) ?
C24 C25 C26 C21 . . . . -1.3(5) ?
C24 C25 C26 C29 . . . . 177.4(4) ?
C22 C21 C26 C25 . . . . 2.5(5) ?
C12 C21 C26 C25 . . . . -177.2(3) ?
C22 C21 C26 C29 . . . . -176.3(3) ?
C12 C21 C26 C29 . . . . 4.1(5) ?
C15 C16 C31 C36 . . . . 82.6(4) ?
C11 C16 C31 C36 . . . . -98.1(4) ?
C15 C16 C31 C32 . . . . -92.6(4) ?
C11 C16 C31 C32 . . . . 86.8(4) ?
C36 C31 C32 C33 . . . . 6.8(5) ?
C16 C31 C32 C33 . . . . -178.0(3) ?
C36 C31 C32 C37 . . . . -170.7(3) ?
C16 C31 C32 C37 . . . . 4.5(5) ?
C31 C32 C33 C34 . . . . -3.9(5) ?
C37 C32 C33 C34 . . . . 173.6(3) ?
C32 C33 C34 C35 . . . . -0.5(5) ?
C32 C33 C34 C38 . . . . 179.5(4) ?
C33 C34 C35 C36 . . . . 2.2(5) ?
C38 C34 C35 C36 . . . . -177.9(4) ?
C34 C35 C36 C31 . . . . 0.7(5) ?
C34 C35 C36 C39 . . . . -178.4(3) ?
C32 C31 C36 C35 . . . . -5.2(5) ?
C16 C31 C36 C35 . . . . 179.7(3) ?
C32 C31 C36 C39 . . . . 173.9(3) ?
C16 C31 C36 C39 . . . . -1.3(5) ?
C5 B1 C41 C46 . . . . -58.7(4) ?
C51 B1 C41 C46 . . . . 62.2(4) ?
C2 B1 C41 C46 . . . . 179.5(3) ?
C5 B1 C41 C42 . . . . 125.7(4) ?
C51 B1 C41 C42 . . . . -113.4(4) ?
C2 B1 C41 C42 . . . . 3.9(5) ?
C46 C41 C42 F42 . . . . -179.2(3) ?
B1 C41 C42 F42 . . . . -3.4(5) ?
C46 C41 C42 C43 . . . . -0.2(5) ?
B1 C41 C42 C43 . . . . 175.7(3) ?
F42 C42 C43 F43 . . . . 1.2(5) ?
C41 C42 C43 F43 . . . . -177.9(3) ?
F42 C42 C43 C44 . . . . 178.2(3) ?
C41 C42 C43 C44 . . . . -0.8(6) ?
F43 C43 C44 F44 . . . . -0.2(6) ?
C42 C43 C44 F44 . . . . -177.3(3) ?
F43 C43 C44 C45 . . . . 179.4(3) ?
C42 C43 C44 C45 . . . . 2.3(6) ?
F44 C44 C45 F45 . . . . -0.3(6) ?
C43 C44 C45 F45 . . . . -179.9(3) ?
F44 C44 C45 C46 . . . . 176.9(3) ?
C43 C44 C45 C46 . . . . -2.7(6) ?
F45 C45 C46 F46 . . . . 0.4(5) ?
C44 C45 C46 F46 . . . . -176.8(3) ?
F45 C45 C46 C41 . . . . 178.9(3) ?
C44 C45 C46 C41 . . . . 1.7(6) ?
C42 C41 C46 F46 . . . . 178.2(3) ?
B1 C41 C46 F46 . . . . 1.9(5) ?
C42 C41 C46 C45 . . . . -0.2(5) ?
B1 C41 C46 C45 . . . . -176.5(3) ?
C5 B1 C51 C52 . . . . 155.3(3) ?
C41 B1 C51 C52 . . . . 37.5(4) ?
C2 B1 C51 C52 . . . . -85.4(4) ?
C5 B1 C51 C56 . . . . -31.5(5) ?
C41 B1 C51 C56 . . . . -149.3(3) ?
C2 B1 C51 C56 . . . . 87.8(4) ?
C56 C51 C52 F52 . . . . -179.8(3) ?
B1 C51 C52 F52 . . . . -5.8(5) ?
C56 C51 C52 C53 . . . . -2.0(5) ?
B1 C51 C52 C53 . . . . 171.9(3) ?
F52 C52 C53 F53 . . . . -0.9(5) ?
C51 C52 C53 F53 . . . . -178.7(3) ?
F52 C52 C53 C54 . . . . 179.2(3) ?
C51 C52 C53 C54 . . . . 1.4(6) ?
F53 C53 C54 F54 . . . . -0.2(6) ?
C52 C53 C54 F54 . . . . 179.6(3) ?
F53 C53 C54 C55 . . . . -179.4(4) ?
C52 C53 C54 C55 . . . . 0.5(6) ?
F54 C54 C55 F55 . . . . -0.7(6) ?
C53 C54 C55 F55 . . . . 178.4(3) ?
F54 C54 C55 C56 . . . . 179.4(3) ?
C53 C54 C55 C56 . . . . -1.5(6) ?
F55 C55 C56 F56 . . . . 2.3(5) ?
C54 C55 C56 F56 . . . . -177.8(3) ?
F55 C55 C56 C51 . . . . -179.1(3) ?
C54 C55 C56 C51 . . . . 0.8(6) ?
C52 C51 C56 F56 . . . . 179.5(3) ?
B1 C51 C56 F56 . . . . 5.6(5) ?
C52 C51 C56 C55 . . . . 0.9(5) ?
B1 C51 C56 C55 . . . . -172.9(3) ?
C66 C61 C62 C63 . . . . 0.0(6) ?
C6 C61 C62 C63 . . . . -178.3(4) ?
C61 C62 C63 C64 . . . . -0.5(6) ?
C62 C63 C64 C65 . . . . 1.0(6) ?
C63 C64 C65 C66 . . . . -0.9(6) ?
C64 C65 C66 C61 . . . . 0.3(6) ?
C62 C61 C66 C65 . . . . 0.1(6) ?
C6 C61 C66 C65 . . . . 178.4(4) ?
