#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:38:29 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268603 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128678.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_7128678
loop_
_publ_author_name
'Torres, Lucas C.'
'Dobrovetsky, Roman'
'Caputo, Christopher B.'
_publ_section_title
;
 Allenic phosphonium borate zwitterions via a phosphonium allenylidene
 intermediate.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8272
_journal_page_last               8275
_journal_paper_doi               10.1039/d1cc03249f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C46 H23 B F15 O P'
_chemical_formula_sum            'C46 H23 B F15 O P'
_chemical_formula_weight         918.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.915(3)
_cell_length_b                   20.056(4)
_cell_length_c                   22.245(4)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.50
_cell_volume                     7993(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            272402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.228
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1703 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.8613.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+4.2349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7304
_reflns_number_total             9180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03249f2.cif
_cod_data_source_block           lct005cc_0m_a
_cod_depositor_comments
'Adding full bibliography for 7128678--7128679.cif.'
_cod_database_code               7128678
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.872
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47699(2) 0.65228(2) 0.68332(2) 0.02944(11) Uani 1 1 d . . . . .
F1 F 0.58580(8) 0.62103(8) 0.42367(6) 0.0665(4) Uani 1 1 d . . . . .
F2 F 0.59749(6) 0.74228(7) 0.47833(6) 0.0540(3) Uani 1 1 d . . . . .
F3 F 0.49294(6) 0.78337(5) 0.55443(5) 0.0403(2) Uani 1 1 d . . . . .
F4 F 0.46936(8) 0.53958(6) 0.45195(6) 0.0569(3) Uani 1 1 d . . . . .
F5 F 0.36916(6) 0.57570(5) 0.53134(5) 0.0444(3) Uani 1 1 d . . . . .
F6 F 0.20419(8) 0.89874(7) 0.66921(6) 0.0605(4) Uani 1 1 d . . . . .
F7 F 0.22569(8) 0.97187(6) 0.56769(7) 0.0645(4) Uani 1 1 d . . . . .
F8 F 0.31537(8) 0.92366(6) 0.47908(6) 0.0554(3) Uani 1 1 d . . . . .
F9 F 0.37228(6) 0.80280(6) 0.48638(5) 0.0441(3) Uani 1 1 d . . . . .
F10 F 0.26694(6) 0.77963(6) 0.68136(5) 0.0446(3) Uani 1 1 d . . . . .
F11 F 0.26122(7) 0.67974(7) 0.50400(5) 0.0516(3) Uani 1 1 d . . . . .
F12 F 0.14455(8) 0.59770(9) 0.50707(9) 0.0858(5) Uani 1 1 d . . . . .
F13 F 0.18796(9) 0.55701(8) 0.71256(9) 0.0893(6) Uani 1 1 d . . . . .
F14 F 0.30389(7) 0.63803(7) 0.71082(5) 0.0544(3) Uani 1 1 d . . . . .
F15 F 0.10780(9) 0.53317(8) 0.61077(11) 0.0984(6) Uani 1 1 d . . . . .
O1 O 0.43991(8) 0.58463(7) 0.66144(6) 0.0406(3) Uani 1 1 d . . . . .
C1 C 0.50133(14) 0.66404(11) 0.88720(9) 0.0509(5) Uani 1 1 d . . . . .
H1 H 0.505213 0.668063 0.929636 0.061 Uiso 1 1 calc R U . . .
C2 C 0.44236(14) 0.62968(11) 0.86241(9) 0.0488(5) Uani 1 1 d . . . . .
H2 H 0.406240 0.609483 0.887823 0.059 Uiso 1 1 calc R U . . .
C3 C 0.43544(12) 0.62442(10) 0.80027(9) 0.0422(4) Uani 1 1 d . . . . .
H3 H 0.394042 0.601645 0.783230 0.051 Uiso 1 1 calc R U . . .
C4 C 0.48931(10) 0.65261(9) 0.76331(8) 0.0343(4) Uani 1 1 d . . . . .
C5 C 0.41618(9) 0.71758(8) 0.66020(7) 0.0275(3) Uani 1 1 d . . . . .
C6 C 0.42833(9) 0.77257(8) 0.69057(7) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.44165(9) 0.82972(8) 0.71745(7) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.40039(9) 0.85185(8) 0.77211(8) 0.0314(3) Uani 1 1 d . . . . .
C9 C 0.37429(11) 0.91695(9) 0.77564(9) 0.0397(4) Uani 1 1 d . . . . .
H9 H 0.383428 0.947220 0.743625 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33479(12) 0.93779(11) 0.82606(10) 0.0487(5) Uani 1 1 d . . . . .
H10 H 0.316010 0.982042 0.827813 0.058 Uiso 1 1 calc R U . . .
C11 C 0.32258(12) 0.89508(12) 0.87339(9) 0.0489(5) Uani 1 1 d . . . . .
H11 H 0.296269 0.909955 0.907961 0.059 Uiso 1 1 calc R U . . .
C12 C 0.70706(15) 0.67369(14) 0.59892(14) 0.0732(8) Uani 1 1 d . . . . .
H12 H 0.756237 0.677567 0.583332 0.088 Uiso 1 1 calc R U . . .
C13 C 0.67129(16) 0.61228(14) 0.59778(15) 0.0779(9) Uani 1 1 d . . . . .
H13 H 0.695216 0.574915 0.579960 0.093 Uiso 1 1 calc R U . . .
C14 C 0.60073(14) 0.60539(11) 0.62261(11) 0.0561(6) Uani 1 1 d . . . . .
H14 H 0.576095 0.563447 0.622047 0.067 Uiso 1 1 calc R U . . .
C15 C 0.56646(10) 0.66071(9) 0.64835(8) 0.0357(4) Uani 1 1 d . . . . .
C16 C 0.55464(13) 0.69256(12) 0.85096(9) 0.0505(5) Uani 1 1 d . . . . .
H16 H 0.594882 0.716567 0.868420 0.061 Uiso 1 1 calc R U . . .
C17 C 0.54985(11) 0.68636(10) 0.78869(9) 0.0428(4) Uani 1 1 d . . . . .
H17 H 0.587451 0.704946 0.763676 0.051 Uiso 1 1 calc R U . . .
C18 C 0.45065(17) 0.51914(11) 0.68408(12) 0.0624(6) Uani 1 1 d . . . . .
H18A H 0.490104 0.519667 0.714595 0.094 Uiso 1 1 calc R U . . .
H18B H 0.465168 0.489415 0.651125 0.094 Uiso 1 1 calc R U . . .
H18C H 0.404093 0.503122 0.702150 0.094 Uiso 1 1 calc R U . . .
C19 C 0.50117(10) 0.87395(8) 0.69206(8) 0.0331(4) Uani 1 1 d . . . . .
C20 C 0.56816(11) 0.88205(11) 0.72270(10) 0.0456(5) Uani 1 1 d . . . . .
H20 H 0.574439 0.862464 0.761256 0.055 Uiso 1 1 calc R U . . .
C21 C 0.62579(13) 0.91845(13) 0.69744(11) 0.0556(6) Uani 1 1 d . . . . .
H21 H 0.671972 0.922439 0.718117 0.067 Uiso 1 1 calc R U . . .
C22 C 0.61654(13) 0.94895(12) 0.64244(11) 0.0559(6) Uani 1 1 d . . . . .
H22 H 0.655952 0.974449 0.625481 0.067 Uiso 1 1 calc R U . . .
C23 C 0.54964(14) 0.94228(11) 0.61204(11) 0.0539(5) Uani 1 1 d . . . . .
H23 H 0.542943 0.963520 0.574253 0.065 Uiso 1 1 calc R U . . .
C24 C 0.49235(12) 0.90470(10) 0.63658(9) 0.0429(4) Uani 1 1 d . . . . .
H24 H 0.446686 0.899935 0.615295 0.052 Uiso 1 1 calc R U . . .
C25 C 0.34879(12) 0.83050(12) 0.87036(9) 0.0490(5) Uani 1 1 d . . . . .
H25 H 0.340561 0.800844 0.902996 0.059 Uiso 1 1 calc R U . . .
C26 C 0.38710(12) 0.80867(10) 0.81988(9) 0.0423(4) Uani 1 1 d . . . . .
H26 H 0.404376 0.763939 0.817906 0.051 Uiso 1 1 calc R U . . .
C27 C 0.42273(9) 0.68369(8) 0.54656(7) 0.0290(3) Uani 1 1 d . . . . .
C28 C 0.42237(10) 0.62092(9) 0.51933(8) 0.0333(4) Uani 1 1 d . . . . .
C29 C 0.47537(11) 0.60002(10) 0.47814(8) 0.0400(4) Uani 1 1 d . . . . .
C30 C 0.53407(11) 0.64079(11) 0.46372(8) 0.0436(4) Uani 1 1 d . . . . .
C31 C 0.53921(10) 0.70208(10) 0.49060(8) 0.0393(4) Uani 1 1 d . . . . .
C32 C 0.48421(10) 0.72202(9) 0.53023(8) 0.0327(4) Uani 1 1 d . . . . .
C33 C 0.32713(9) 0.78517(8) 0.58607(7) 0.0300(3) Uani 1 1 d . . . . .
C34 C 0.28156(10) 0.81356(9) 0.63023(8) 0.0346(4) Uani 1 1 d . . . . .
C35 C 0.24816(11) 0.87515(10) 0.62508(9) 0.0419(4) Uani 1 1 d . . . . .
C36 C 0.25901(11) 0.91243(9) 0.57400(10) 0.0439(5) Uani 1 1 d . . . . .
C37 C 0.30306(11) 0.88742(9) 0.52923(9) 0.0409(4) Uani 1 1 d . . . . .
C38 C 0.33426(10) 0.82463(9) 0.53515(8) 0.0336(4) Uani 1 1 d . . . . .
C39 C 0.29110(10) 0.66110(8) 0.60634(8) 0.0336(4) Uani 1 1 d . . . . .
C40 C 0.24528(10) 0.65000(10) 0.55709(9) 0.0405(4) Uani 1 1 d . . . . .
C41 C 0.18442(12) 0.60791(11) 0.55706(12) 0.0551(6) Uani 1 1 d . . . . .
C42 C 0.16565(12) 0.57544(11) 0.60946(15) 0.0624(7) Uani 1 1 d . . . . .
C43 C 0.20669(13) 0.58665(11) 0.66034(13) 0.0562(6) Uani 1 1 d . . . . .
C44 C 0.26764(11) 0.62905(9) 0.65805(9) 0.0413(4) Uani 1 1 d . . . . .
C45 C 0.60145(11) 0.72266(10) 0.64652(9) 0.0436(4) Uani 1 1 d . . . . .
H45 H 0.576478 0.760755 0.662001 0.052 Uiso 1 1 calc R U . . .
C46 C 0.67196(13) 0.72926(12) 0.62248(11) 0.0560(6) Uani 1 1 d . . . . .
H46 H 0.696122 0.771425 0.622096 0.067 Uiso 1 1 calc R U . . .
B1 B 0.36352(10) 0.71071(9) 0.59861(8) 0.0281(4) 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'
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
O1 P1 C4 111.04(8) . . ?
O1 P1 C5 106.52(8) . . ?
O1 P1 C15 108.81(8) . . ?
C5 P1 C4 111.06(8) . . ?
C5 P1 C15 110.68(8) . . ?
C15 P1 C4 108.71(9) . . ?
C18 O1 P1 128.71(15) . . ?
C2 C1 H1 119.8 . . ?
C16 C1 H1 119.8 . . ?
C16 C1 C2 120.44(19) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 P1 120.05(15) . . ?
C3 C4 C17 119.83(17) . . ?
C17 C4 P1 119.88(14) . . ?
C6 C5 P1 111.61(13) . . ?
C6 C5 B1 125.88(15) . . ?
B1 C5 P1 121.50(11) . . ?
C5 C6 C7 176.01(18) . . ?
C6 C7 C8 122.73(16) . . ?
C6 C7 C19 118.30(15) . . ?
C8 C7 C19 118.96(14) . . ?
C9 C8 C7 119.53(16) . . ?
C9 C8 C26 118.97(17) . . ?
C26 C8 C7 121.50(15) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.96(19) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.76(19) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C25 119.57(19) . . ?
C25 C11 H11 120.2 . . ?
C13 C12 H12 119.6 . . ?
C46 C12 H12 119.6 . . ?
C46 C12 C13 120.8(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 P1 119.91(16) . . ?
C14 C15 C45 120.06(18) . . ?
C45 C15 P1 120.03(14) . . ?
C1 C16 H16 119.9 . . ?
C1 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C4 C17 H17 120.2 . . ?
C16 C17 C4 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C7 119.95(17) . . ?
C24 C19 C7 121.15(17) . . ?
C24 C19 C20 118.83(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C11 C25 H25 119.9 . . ?
C11 C25 C26 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C8 C26 H26 119.8 . . ?
C25 C26 C8 120.43(18) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 B1 126.38(15) . . ?
C32 C27 C28 112.85(15) . . ?
C32 C27 B1 120.48(14) . . ?
F5 C28 C27 121.72(15) . . ?
F5 C28 C29 114.46(16) . . ?
C29 C28 C27 123.82(17) . . ?
F4 C29 C28 120.20(18) . . ?
F4 C29 C30 119.76(17) . . ?
C30 C29 C28 120.04(18) . . ?
F1 C30 C29 120.53(19) . . ?
F1 C30 C31 120.47(19) . . ?
C31 C30 C29 119.00(17) . . ?
F2 C31 C30 120.04(17) . . ?
F2 C31 C32 120.59(18) . . ?
C30 C31 C32 119.37(17) . . ?
F3 C32 C27 119.37(15) . . ?
F3 C32 C31 115.79(16) . . ?
C31 C32 C27 124.84(17) . . ?
C34 C33 B1 118.66(15) . . ?
C38 C33 C34 113.25(16) . . ?
C38 C33 B1 128.07(15) . . ?
F10 C34 C33 119.96(15) . . ?
F10 C34 C35 115.94(16) . . ?
C35 C34 C33 124.09(17) . . ?
F6 C35 C34 120.62(19) . . ?
F6 C35 C36 119.68(17) . . ?
C36 C35 C34 119.69(18) . . ?
F7 C36 C35 120.49(19) . . ?
F7 C36 C37 120.5(2) . . ?
C37 C36 C35 119.00(17) . . ?
F8 C37 C36 119.95(17) . . ?
F8 C37 C38 120.17(18) . . ?
C36 C37 C38 119.88(18) . . ?
F9 C38 C33 121.06(15) . . ?
F9 C38 C37 114.92(16) . . ?
C37 C38 C33 124.01(17) . . ?
C40 C39 B1 118.80(16) . . ?
C44 C39 C40 113.73(17) . . ?
C44 C39 B1 127.44(16) . . ?
F11 C40 C39 119.58(17) . . ?
F11 C40 C41 115.86(19) . . ?
C41 C40 C39 124.5(2) . . ?
F12 C41 C40 121.1(2) . . ?
F12 C41 C42 120.1(2) . . ?
C42 C41 C40 118.8(2) . . ?
F15 C42 C41 120.4(3) . . ?
F15 C42 C43 120.1(3) . . ?
C43 C42 C41 119.44(19) . . ?
F13 C43 C42 120.5(2) . . ?
F13 C43 C44 119.9(2) . . ?
C42 C43 C44 119.6(2) . . ?
F14 C44 C39 120.91(17) . . ?
F14 C44 C43 115.34(19) . . ?
C39 C44 C43 123.7(2) . . ?
C15 C45 H45 119.7 . . ?
C46 C45 C15 120.66(19) . . ?
C46 C45 H45 119.7 . . ?
C12 C46 H46 120.4 . . ?
C45 C46 C12 119.1(2) . . ?
C45 C46 H46 120.4 . . ?
C27 B1 C5 103.78(13) . . ?
C33 B1 C5 106.66(13) . . ?
C33 B1 C27 115.40(13) . . ?
C39 B1 C5 114.22(13) . . ?
C39 B1 C27 112.30(13) . . ?
C39 B1 C33 104.66(13) . . ?
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 O1 1.5870(14) . ?
P1 C4 1.7932(18) . ?
P1 C5 1.7796(17) . ?
P1 C15 1.7895(19) . ?
F1 C30 1.345(2) . ?
F2 C31 1.347(2) . ?
F3 C32 1.352(2) . ?
F4 C29 1.349(2) . ?
F5 C28 1.343(2) . ?
F6 C35 1.345(2) . ?
F7 C36 1.341(2) . ?
F8 C37 1.350(2) . ?
F9 C38 1.354(2) . ?
F10 C34 1.351(2) . ?
F11 C40 1.354(2) . ?
F12 C41 1.337(3) . ?
F13 C43 1.347(3) . ?
F14 C44 1.354(2) . ?
F15 C42 1.339(2) . ?
O1 C18 1.420(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(3) . ?
C1 C16 1.374(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C17 1.398(3) . ?
C5 C6 1.312(2) . ?
C5 B1 1.669(2) . ?
C6 C7 1.315(2) . ?
C7 C8 1.491(2) . ?
C7 C19 1.498(2) . ?
C8 C9 1.389(2) . ?
C8 C26 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C11 C25 1.379(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C46 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 C45 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.390(3) . ?
C19 C24 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(2) . ?
C27 C32 1.391(2) . ?
C27 B1 1.661(2) . ?
C28 C29 1.385(2) . ?
C29 C30 1.370(3) . ?
C30 C31 1.370(3) . ?
C31 C32 1.381(2) . ?
C33 C34 1.398(2) . ?
C33 C38 1.388(2) . ?
C33 B1 1.653(2) . ?
C34 C35 1.377(3) . ?
C35 C36 1.374(3) . ?
C36 C37 1.366(3) . ?
C37 C38 1.384(3) . ?
C39 C40 1.387(3) . ?
C39 C44 1.383(3) . ?
C39 B1 1.644(2) . ?
C40 C41 1.379(3) . ?
C41 C42 1.377(4) . ?
C42 C43 1.368(4) . ?
C43 C44 1.385(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(3) . ?
C46 H46 0.9500 . ?
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 C4 C17 C16 173.07(15) . . . . ?
P1 C5 B1 C27 -48.02(16) . . . . ?
P1 C5 B1 C33 -170.32(11) . . . . ?
P1 C5 B1 C39 74.58(16) . . . . ?
P1 C15 C45 C46 176.69(18) . . . . ?
F1 C30 C31 F2 -1.9(3) . . . . ?
F1 C30 C31 C32 178.10(17) . . . . ?
F2 C31 C32 F3 0.6(3) . . . . ?
F2 C31 C32 C27 -178.82(16) . . . . ?
F4 C29 C30 F1 0.0(3) . . . . ?
F4 C29 C30 C31 179.82(17) . . . . ?
F5 C28 C29 F4 2.5(3) . . . . ?
F5 C28 C29 C30 -177.69(17) . . . . ?
F6 C35 C36 F7 -0.5(3) . . . . ?
F6 C35 C36 C37 -179.15(17) . . . . ?
F7 C36 C37 F8 2.3(3) . . . . ?
F7 C36 C37 C38 -176.95(17) . . . . ?
F8 C37 C38 F9 -3.9(2) . . . . ?
F8 C37 C38 C33 177.19(16) . . . . ?
F10 C34 C35 F6 0.2(3) . . . . ?
F10 C34 C35 C36 -178.82(17) . . . . ?
F11 C40 C41 F12 0.2(3) . . . . ?
F11 C40 C41 C42 179.25(18) . . . . ?
F12 C41 C42 F15 0.4(3) . . . . ?
F12 C41 C42 C43 -179.6(2) . . . . ?
F13 C43 C44 F14 -0.9(3) . . . . ?
F13 C43 C44 C39 179.50(19) . . . . ?
F15 C42 C43 F13 -2.1(3) . . . . ?
F15 C42 C43 C44 178.2(2) . . . . ?
O1 P1 C4 C3 -37.92(17) . . . . ?
O1 P1 C4 C17 147.68(14) . . . . ?
O1 P1 C5 C6 160.76(12) . . . . ?
O1 P1 C5 B1 -30.08(14) . . . . ?
O1 P1 C15 C14 -17.2(2) . . . . ?
O1 P1 C15 C45 162.37(15) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C16 C17 C4 1.8(3) . . . . ?
C2 C1 C16 C17 -0.6(3) . . . . ?
C2 C3 C4 P1 -174.75(15) . . . . ?
C2 C3 C4 C17 -0.4(3) . . . . ?
C3 C4 C17 C16 -1.3(3) . . . . ?
C4 P1 O1 C18 -35.9(2) . . . . ?
C4 P1 C5 C6 39.73(15) . . . . ?
C4 P1 C5 B1 -151.10(12) . . . . ?
C4 P1 C15 C14 103.90(19) . . . . ?
C4 P1 C15 C45 -76.58(17) . . . . ?
C5 P1 O1 C18 -156.98(18) . . . . ?
C5 P1 C4 C3 80.41(16) . . . . ?
C5 P1 C4 C17 -93.99(16) . . . . ?
C5 P1 C15 C14 -133.87(18) . . . . ?
C5 P1 C15 C45 45.65(18) . . . . ?
C6 C5 B1 C27 119.53(17) . . . . ?
C6 C5 B1 C33 -2.8(2) . . . . ?
C6 C5 B1 C39 -117.88(18) . . . . ?
C6 C7 C8 C9 -135.00(19) . . . . ?
C6 C7 C8 C26 44.8(3) . . . . ?
C6 C7 C19 C20 -108.7(2) . . . . ?
C6 C7 C19 C24 68.0(2) . . . . ?
C7 C8 C9 C10 179.04(18) . . . . ?
C7 C8 C26 C25 179.79(18) . . . . ?
C7 C19 C20 C21 174.82(19) . . . . ?
C7 C19 C24 C23 -176.16(18) . . . . ?
C8 C7 C19 C20 70.9(2) . . . . ?
C8 C7 C19 C24 -112.44(19) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C8 C26 C25 -0.4(3) . . . . ?
C9 C10 C11 C25 -1.1(3) . . . . ?
C10 C11 C25 C26 -0.1(3) . . . . ?
C11 C25 C26 C8 0.9(3) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C12 C46 C45 1.8(5) . . . . ?
C13 C14 C15 P1 -177.5(2) . . . . ?
C13 C14 C15 C45 3.0(4) . . . . ?
C14 C15 C45 C46 -3.8(3) . . . . ?
C15 P1 O1 C18 83.67(19) . . . . ?
C15 P1 C4 C3 -157.60(15) . . . . ?
C15 P1 C4 C17 28.01(17) . . . . ?
C15 P1 C5 C6 -81.12(14) . . . . ?
C15 P1 C5 B1 88.05(14) . . . . ?
C15 C45 C46 C12 1.4(4) . . . . ?
C16 C1 C2 C3 -1.1(3) . . . . ?
C19 C7 C8 C9 45.4(2) . . . . ?
C19 C7 C8 C26 -134.79(18) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C24 C19 C20 C21 -2.0(3) . . . . ?
C26 C8 C9 C10 -0.8(3) . . . . ?
C27 C28 C29 F4 -177.24(16) . . . . ?
C27 C28 C29 C30 2.6(3) . . . . ?
C28 C27 C32 F3 -178.26(15) . . . . ?
C28 C27 C32 C31 1.2(3) . . . . ?
C28 C27 B1 C5 111.90(18) . . . . ?
C28 C27 B1 C33 -131.78(17) . . . . ?
C28 C27 B1 C39 -12.0(2) . . . . ?
C28 C29 C30 F1 -179.87(18) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 F2 178.24(17) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
C30 C31 C32 F3 -179.39(16) . . . . ?
C30 C31 C32 C27 1.2(3) . . . . ?
C32 C27 C28 F5 177.28(15) . . . . ?
C32 C27 C28 C29 -3.0(3) . . . . ?
C32 C27 B1 C5 -61.48(18) . . . . ?
C32 C27 B1 C33 54.8(2) . . . . ?
C32 C27 B1 C39 174.66(15) . . . . ?
C33 C34 C35 F6 179.08(17) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C33 C38 F9 -175.53(15) . . . . ?
C34 C33 C38 C37 3.3(3) . . . . ?
C34 C33 B1 C5 -60.20(19) . . . . ?
C34 C33 B1 C27 -174.87(15) . . . . ?
C34 C33 B1 C39 61.19(19) . . . . ?
C34 C35 C36 F7 178.61(17) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 F8 -178.98(17) . . . . ?
C35 C36 C37 C38 1.7(3) . . . . ?
C36 C37 C38 F9 175.33(16) . . . . ?
C36 C37 C38 C33 -3.5(3) . . . . ?
C38 C33 C34 F10 177.28(15) . . . . ?
C38 C33 C34 C35 -1.5(3) . . . . ?
C38 C33 B1 C5 121.49(18) . . . . ?
C38 C33 B1 C27 6.8(2) . . . . ?
C38 C33 B1 C39 -117.11(18) . . . . ?
C39 C40 C41 F12 -177.31(18) . . . . ?
C39 C40 C41 C42 1.8(3) . . . . ?
C40 C39 C44 F14 -176.09(16) . . . . ?
C40 C39 C44 C43 3.5(3) . . . . ?
C40 C39 B1 C5 -177.63(15) . . . . ?
C40 C39 B1 C27 -59.8(2) . . . . ?
C40 C39 B1 C33 66.10(19) . . . . ?
C40 C41 C42 F15 -178.67(19) . . . . ?
C40 C41 C42 C43 1.3(3) . . . . ?
C41 C42 C43 F13 178.0(2) . . . . ?
C41 C42 C43 C44 -1.7(3) . . . . ?
C42 C43 C44 F14 178.79(19) . . . . ?
C42 C43 C44 C39 -0.8(3) . . . . ?
C44 C39 C40 F11 178.60(16) . . . . ?
C44 C39 C40 C41 -4.0(3) . . . . ?
C44 C39 B1 C5 4.4(2) . . . . ?
C44 C39 B1 C27 122.20(19) . . . . ?
C44 C39 B1 C33 -111.90(19) . . . . ?
C46 C12 C13 C14 -2.6(5) . . . . ?
B1 C27 C28 F5 3.5(3) . . . . ?
B1 C27 C28 C29 -176.84(17) . . . . ?
B1 C27 C32 F3 -4.0(2) . . . . ?
B1 C27 C32 C31 175.38(16) . . . . ?
B1 C33 C34 F10 -1.3(2) . . . . ?
B1 C33 C34 C35 179.94(17) . . . . ?
B1 C33 C38 F9 2.8(3) . . . . ?
B1 C33 C38 C37 -178.35(17) . . . . ?
B1 C39 C40 F11 0.3(2) . . . . ?
B1 C39 C40 C41 177.74(17) . . . . ?
B1 C39 C44 F14 2.0(3) . . . . ?
B1 C39 C44 C43 -178.41(18) . . . . ?
