#------------------------------------------------------------------------------
#$Date: 2022-09-20 12:14:00 +0300 (Tue, 20 Sep 2022) $
#$Revision: 278001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105800.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_8105800
loop_
_publ_author_name
'Smit, Jireh B.M.'
'Marais, Charlene'
'Malan, Frederick P.'
'Bezuidenhout, Barend C.B.'
_publ_section_title
;
 Crystal structure of (2,4-dimethoxybenzyl)triphenylphosphonium
 trifluoroacetate --- trifluoroacetic acid (1/1), C31H27F6O6P
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              621
_journal_page_last               623
_journal_paper_doi               10.1515/ncrs-2018-0573
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C31 H27 F6 O6 P'
_chemical_formula_weight         640.48
_chemical_name_systematic
;
2,4-dimethoxybenzyl-triphenylphosphonium trifluoroacetate trifluoroacetic acid
;
_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
_cell_angle_alpha                104.9000(10)
_cell_angle_beta                 96.5360(10)
_cell_angle_gamma                97.7380(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0017(2)
_cell_length_b                   11.1702(3)
_cell_length_c                   17.8353(4)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      2.60
_cell_volume                     1508.05(7)
_computing_data_collection       'APEX III control software (Bruker,2016)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.936
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49829
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.3240
_exptl_absorpt_correction_T_min  0.2189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.6756.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0354
_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)+(0.0424P)²+0.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4610
_reflns_number_total             5133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0573_suppl.cif
_cod_data_source_block           cu_CM03_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_formula_sum        'C31 H27 F6 O6 P1'
_cod_database_code               8105800
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_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 0.06949(5) 0.78918(3) 0.21772(2) 0.02632(11) Uani 1 1 d . . . . .
O1 O 0.03707(15) 1.06763(10) 0.34593(6) 0.0400(3) Uani 1 1 d . . . . .
O2 O 0.37751(16) 1.08918(11) 0.59293(6) 0.0429(3) Uani 1 1 d . . . . .
O5 O 0.75905(17) 0.33638(11) 0.31999(8) 0.0502(3) Uani 1 1 d . . . . .
H5 H 0.814(3) 0.320(2) 0.2597(15) 0.075 Uiso 1 1 d . U . . .
O6 O 0.8437(2) 0.54398(13) 0.35006(10) 0.0679(4) Uani 1 1 d . . . . .
C1 C -0.03351(19) 0.81364(15) 0.30501(9) 0.0316(3) Uani 1 1 d . . . . .
H1A H -0.1293 0.8590 0.2972 0.038 Uiso 1 1 calc R U . . .
H1B H -0.0828 0.7304 0.3100 0.038 Uiso 1 1 calc R U . . .
C2 C 0.07919(19) 0.88550(14) 0.38097(9) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.1485(2) 0.82724(15) 0.43441(9) 0.0335(3) Uani 1 1 d . . . . .
H3 H 0.1267 0.7381 0.4225 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2484(2) 0.89640(15) 0.50453(9) 0.0366(4) Uani 1 1 d . . . . .
H4 H 0.2950 0.8552 0.5404 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2799(2) 1.02649(15) 0.52208(9) 0.0333(3) Uani 1 1 d . . . . .
C6 C 0.2123(2) 1.08769(14) 0.47020(9) 0.0321(3) Uani 1 1 d . . . . .
H6 H 0.2344 1.1768 0.4824 0.039 Uiso 1 1 calc R U . . .
C7 C 0.11191(19) 1.01646(14) 0.40035(9) 0.0309(3) Uani 1 1 d . . . . .
C8 C 0.0908(3) 1.19879(17) 0.35556(12) 0.0556(5) Uani 1 1 d . . . . .
H8A H 0.2158 1.2178 0.3635 0.083 Uiso 1 1 calc R U . . .
H8B H 0.0488 1.2478 0.4013 0.083 Uiso 1 1 calc R U . . .
H8C H 0.0447 1.2206 0.3085 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4233(2) 1.22261(16) 0.60905(10) 0.0449(4) Uani 1 1 d . . . . .
H9A H 0.4845 1.2424 0.5680 0.067 Uiso 1 1 calc R U . . .
H9B H 0.4969 1.2563 0.6601 0.067 Uiso 1 1 calc R U . . .
H9C H 0.3197 1.2606 0.6101 0.067 Uiso 1 1 calc R U . . .
C10 C 0.19682(18) 0.66755(13) 0.21458(8) 0.0277(3) Uani 1 1 d . . . . .
C11 C 0.1486(2) 0.56850(15) 0.24577(11) 0.0408(4) Uani 1 1 d . . . . .
H11 H 0.0461 0.5631 0.2678 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2509(2) 0.47789(17) 0.24452(12) 0.0494(5) Uani 1 1 d . . . . .
H12 H 0.2185 0.4104 0.2660 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3997(2) 0.48451(16) 0.21233(10) 0.0410(4) Uani 1 1 d . . . . .
H13 H 0.4701 0.4225 0.2126 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4459(2) 0.58100(15) 0.17987(9) 0.0352(4) Uani 1 1 d . . . . .
H14 H 0.5474 0.5848 0.1570 0.042 Uiso 1 1 calc R U . . .
C15 C 0.34510(19) 0.67248(14) 0.18048(9) 0.0310(3) Uani 1 1 d . . . . .
H15 H 0.3768 0.7386 0.1577 0.037 Uiso 1 1 calc R U . . .
C16 C 0.20992(18) 0.92615(13) 0.21348(9) 0.0286(3) Uani 1 1 d . . . . .
C17 C 0.3580(2) 0.97019(14) 0.26932(9) 0.0331(3) Uani 1 1 d . . . . .
H17 H 0.3800 0.9302 0.3095 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4720(2) 1.07237(15) 0.26554(11) 0.0404(4) Uani 1 1 d . . . . .
H18 H 0.5725 1.1029 0.3034 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4399(2) 1.13031(17) 0.20663(12) 0.0469(4) Uani 1 1 d . . . . .
H19 H 0.5187 1.2004 0.2043 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2944(2) 1.08674(17) 0.15146(12) 0.0472(4) Uani 1 1 d . . . . .
H20 H 0.2734 1.1270 0.1113 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1787(2) 0.98458(15) 0.15435(10) 0.0366(4) Uani 1 1 d . . . . .
H21 H 0.0786 0.9546 0.1162 0.044 Uiso 1 1 calc R U . . .
C22 C -0.10081(18) 0.74348(14) 0.13589(9) 0.0302(3) Uani 1 1 d . . . . .
C23 C -0.1226(2) 0.62720(15) 0.08078(9) 0.0361(4) Uani 1 1 d . . . . .
H23 H -0.0456 0.5708 0.0853 0.043 Uiso 1 1 calc R U . . .
C24 C -0.2574(2) 0.59387(18) 0.01919(10) 0.0456(4) Uani 1 1 d . . . . .
H24 H -0.2733 0.5140 -0.0183 0.055 Uiso 1 1 calc R U . . .
C25 C -0.3689(2) 0.67595(19) 0.01180(11) 0.0471(4) Uani 1 1 d . . . . .
H25 H -0.4599 0.6529 -0.0311 0.056 Uiso 1 1 calc R U . . .
C26 C -0.3480(2) 0.79176(18) 0.06683(11) 0.0437(4) Uani 1 1 d . . . . .
H26 H -0.4248 0.8480 0.0617 0.052 Uiso 1 1 calc R U . . .
C27 C -0.2155(2) 0.82591(16) 0.12934(10) 0.0373(4) Uani 1 1 d . . . . .
H27 H -0.2024 0.9048 0.1676 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7771(2) 0.44883(16) 0.36147(11) 0.0400(3) Uani 1 1 d . U . . .
F1 F 0.7135(8) 0.1103(5) 0.0367(3) 0.0834(16) Uani 0.456(8) 1 d D . P A 1
F2 F 0.7951(8) 0.2615(7) -0.0037(5) 0.0502(13) Uani 0.456(8) 1 d D . P A 1
F3 F 0.9784(9) 0.1835(9) 0.0567(5) 0.093(3) Uani 0.456(8) 1 d D . P A 1
F4 F 0.7305(10) 0.5663(5) 0.4853(4) 0.096(2) Uani 0.530(8) 1 d D . P A 1
F5 F 0.5160(4) 0.4666(6) 0.40791(18) 0.0952(19) Uani 0.530(8) 1 d D . P A 1
F6 F 0.6833(11) 0.3743(3) 0.4649(3) 0.098(2) Uani 0.530(8) 1 d D . P A 1
C29A C 0.8671(14) 0.2222(12) 0.0676(10) 0.0472(14) Uani 0.456(8) 1 d D . P A 1
C31A C 0.7242(8) 0.4582(4) 0.4419(3) 0.0400(3) Uani 0.456(8) 1 d D U P A 1
F1A F 0.8189(12) 0.1002(4) 0.0515(3) 0.109(2) Uani 0.544(8) 1 d D . P A 2
F2A F 0.8006(11) 0.2598(9) 0.0086(6) 0.105(3) Uani 0.544(8) 1 d D . P A 2
F3A F 1.0280(8) 0.2465(9) 0.0677(5) 0.114(3) Uani 0.544(8) 1 d D . P A 2
F6A F 0.8293(12) 0.4279(8) 0.4904(3) 0.135(3) Uani 0.470(8) 1 d D . P A 2
F4A F 0.6921(12) 0.5674(5) 0.4755(4) 0.098(3) Uani 0.470(8) 1 d D . P A 2
F5A F 0.5769(10) 0.3735(6) 0.4324(4) 0.129(5) Uani 0.470(8) 1 d D . P A 2
C29B C 0.8284(12) 0.2159(10) 0.0567(8) 0.0472(14) Uani 0.544(8) 1 d D . P A 2
C31B C 0.6683(7) 0.4599(4) 0.4292(3) 0.0400(3) Uani 0.544(8) 1 d D U P A 2
O3A O 0.87085(17) 0.26823(14) 0.19818(9) 0.0476(4) Uani 0.950(2) 1 d . . P A 3
O4A O 0.7084(2) 0.37043(16) 0.13586(9) 0.0637(5) Uani 0.950(2) 1 d . . P A 3
C28A C 0.8026(2) 0.2969(2) 0.13907(12) 0.0382(4) Uani 0.950(2) 1 d . . P A 3
O4B O 0.787(4) 0.344(3) 0.178(2) 0.0637(5) Uani 0.050(2) 1 d . . P A 4
O3B O 0.866(3) 0.152(3) 0.1747(14) 0.0476(4) Uani 0.050(2) 1 d . . P A 4
C28B C 0.830(5) 0.236(4) 0.148(3) 0.0382(4) Uani 0.050(2) 1 d . . P A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C22 P1 C16 110.04(7) . .
C22 P1 C10 110.84(7) . .
C16 P1 C10 106.60(7) . .
C22 P1 C1 105.69(7) . .
C16 P1 C1 113.64(7) . .
C10 P1 C1 110.10(7) . .
C7 O1 C8 117.31(13) . .
C5 O2 C9 116.98(12) . .
C30 O5 H5 116.5(11) . .
C2 C1 P1 115.83(10) . .
C2 C1 H1A 108.3 . .
P1 C1 H1A 108.3 . .
C2 C1 H1B 108.3 . .
P1 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
C3 C2 C7 118.12(14) . .
C3 C2 C1 122.86(14) . .
C7 C2 C1 118.99(13) . .
C4 C3 C2 121.32(14) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 119.36(14) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
O2 C5 C4 116.32(14) . .
O2 C5 C6 122.84(14) . .
C4 C5 C6 120.83(15) . .
C7 C6 C5 118.83(14) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
O1 C7 C6 123.40(14) . .
O1 C7 C2 115.07(13) . .
C6 C7 C2 121.53(14) . .
O1 C8 H8A 109.5 . .
O1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 119.70(14) . .
C11 C10 P1 120.56(12) . .
C15 C10 P1 119.74(11) . .
C12 C11 C10 119.49(16) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 120.69(16) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 119.95(16) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.20(15) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 119.93(14) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C21 C16 C17 120.05(14) . .
C21 C16 P1 121.61(12) . .
C17 C16 P1 118.27(11) . .
C18 C17 C16 119.55(15) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 120.11(15) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 120.38(16) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 120.33(16) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C21 C16 119.58(15) . .
C20 C21 H21 120.2 . .
C16 C21 H21 120.2 . .
C23 C22 C27 119.97(14) . .
C23 C22 P1 121.09(12) . .
C27 C22 P1 118.92(12) . .
C24 C23 C22 119.62(16) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C25 C24 C23 120.53(17) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 120.01(16) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.24(17) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C26 C27 C22 119.62(16) . .
C26 C27 H27 120.2 . .
C22 C27 H27 120.2 . .
O6 C30 O5 129.96(18) . .
O6 C30 C31A 117.3(2) . .
O5 C30 C31A 112.3(2) . .
O6 C30 C31B 118.1(2) . .
O5 C30 C31B 111.1(2) . .
F3 C29A F2 109.8(14) . .
F3 C29A F1 106.3(12) . .
F2 C29A F1 83.4(7) . .
F6 C31A F4 118.8(6) . .
F6 C31A C30 124.7(4) . .
F4 C31A C30 116.5(5) . .
F6 C31A F5 92.9(5) . .
F4 C31A F5 86.0(5) . .
C30 C31A F5 92.2(3) . .
F2A C29B F1A 127.6(14) . .
F2A C29B F3A 98.0(9) . .
F1A C29B F3A 96.0(8) . .
F5A C31B F4A 126.7(5) . .
F5A C31B C30 119.8(4) . .
F4A C31B C30 113.5(4) . .
F5A C31B F6A 91.3(5) . .
F4A C31B F6A 87.0(5) . .
C30 C31B F6A 92.0(3) . .
C28A O3A H5 111.3(11) . .
O4A C28A O3A 129.5(2) . .
O3B C28B O4B 134(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C22 1.7956(15) .
P1 C16 1.7959(15) .
P1 C10 1.7983(15) .
P1 C1 1.8199(15) .
O1 C7 1.3684(18) .
O1 C8 1.430(2) .
O2 C5 1.3675(19) .
O2 C9 1.431(2) .
O5 C30 1.263(2) .
O5 H5 1.19(3) .
O6 C30 1.199(2) .
C1 C2 1.503(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.391(2) .
C2 C7 1.394(2) .
C3 C4 1.382(2) .
C3 H3 0.9500 .
C4 C5 1.387(2) .
C4 H4 0.9500 .
C5 C6 1.388(2) .
C6 C7 1.386(2) .
C6 H6 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.390(2) .
C10 C15 1.394(2) .
C11 C12 1.383(2) .
C11 H11 0.9500 .
C12 C13 1.380(3) .
C12 H12 0.9500 .
C13 C14 1.377(2) .
C13 H13 0.9500 .
C14 C15 1.383(2) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.392(2) .
C16 C17 1.400(2) .
C17 C18 1.383(2) .
C17 H17 0.9500 .
C18 C19 1.386(3) .
C18 H18 0.9500 .
C19 C20 1.379(3) .
C19 H19 0.9500 .
C20 C21 1.385(2) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.388(2) .
C22 C27 1.401(2) .
C23 C24 1.386(2) .
C23 H23 0.9500 .
C24 C25 1.382(3) .
C24 H24 0.9500 .
C25 C26 1.384(3) .
C25 H25 0.9500 .
C26 C27 1.384(2) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C30 C31A 1.523(5) .
C30 C31B 1.557(5) .
F1 C29A 1.566(12) .
F2 C29A 1.528(19) .
F3 C29A 1.058(18) .
F4 C31A 1.248(8) .
F5 C31A 1.731(7) .
F6 C31A 1.140(6) .
C29A C28A 1.519(18) .
F1A C29B 1.263(12) .
F2A C29B 1.108(17) .
F3A C29B 1.566(14) .
F6A C31B 1.727(7) .
F4A C31B 1.245(7) .
F5A C31B 1.148(6) .
C29B C28B 1.58(5) .
O3A C28A 1.266(2) .
O3A H5 1.27(3) .
O4A C28A 1.195(3) .
O4B C28B 1.30(5) .
O3B C28B 1.21(5) .
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
C22 P1 C1 C2 -164.05(11) . . . .
C16 P1 C1 C2 -43.29(14) . . . .
C10 P1 C1 C2 76.19(13) . . . .
P1 C1 C2 C3 -100.31(16) . . . .
P1 C1 C2 C7 81.81(16) . . . .
C7 C2 C3 C4 -0.6(2) . . . .
C1 C2 C3 C4 -178.48(14) . . . .
C2 C3 C4 C5 0.1(2) . . . .
C9 O2 C5 C4 174.84(15) . . . .
C9 O2 C5 C6 -6.2(2) . . . .
C3 C4 C5 O2 179.03(14) . . . .
C3 C4 C5 C6 0.1(2) . . . .
O2 C5 C6 C7 -178.72(14) . . . .
C4 C5 C6 C7 0.2(2) . . . .
C8 O1 C7 C6 11.6(2) . . . .
C8 O1 C7 C2 -168.82(16) . . . .
C5 C6 C7 O1 178.89(14) . . . .
C5 C6 C7 C2 -0.6(2) . . . .
C3 C2 C7 O1 -178.73(13) . . . .
C1 C2 C7 O1 -0.7(2) . . . .
C3 C2 C7 C6 0.8(2) . . . .
C1 C2 C7 C6 178.82(14) . . . .
C22 P1 C10 C11 -84.83(14) . . . .
C16 P1 C10 C11 155.44(13) . . . .
C1 P1 C10 C11 31.75(15) . . . .
C22 P1 C10 C15 95.09(13) . . . .
C16 P1 C10 C15 -24.65(14) . . . .
C1 P1 C10 C15 -148.33(12) . . . .
C15 C10 C11 C12 1.8(3) . . . .
P1 C10 C11 C12 -178.30(14) . . . .
C10 C11 C12 C13 -0.3(3) . . . .
C11 C12 C13 C14 -1.1(3) . . . .
C12 C13 C14 C15 1.0(3) . . . .
C13 C14 C15 C10 0.5(2) . . . .
C11 C10 C15 C14 -1.9(2) . . . .
P1 C10 C15 C14 178.22(11) . . . .
C22 P1 C16 C21 1.69(16) . . . .
C10 P1 C16 C21 121.95(13) . . . .
C1 P1 C16 C21 -116.60(14) . . . .
C22 P1 C16 C17 -175.22(12) . . . .
C10 P1 C16 C17 -54.96(14) . . . .
C1 P1 C16 C17 66.49(14) . . . .
C21 C16 C17 C18 0.4(2) . . . .
P1 C16 C17 C18 177.37(13) . . . .
C16 C17 C18 C19 -0.3(3) . . . .
C17 C18 C19 C20 0.0(3) . . . .
C18 C19 C20 C21 0.0(3) . . . .
C19 C20 C21 C16 0.1(3) . . . .
C17 C16 C21 C20 -0.3(2) . . . .
P1 C16 C21 C20 -177.20(14) . . . .
C16 P1 C22 C23 118.27(13) . . . .
C10 P1 C22 C23 0.61(15) . . . .
C1 P1 C22 C23 -118.65(13) . . . .
C16 P1 C22 C27 -63.46(14) . . . .
C10 P1 C22 C27 178.88(12) . . . .
C1 P1 C22 C27 59.62(14) . . . .
C27 C22 C23 C24 0.5(2) . . . .
P1 C22 C23 C24 178.72(13) . . . .
C22 C23 C24 C25 0.7(3) . . . .
C23 C24 C25 C26 -1.0(3) . . . .
C24 C25 C26 C27 0.1(3) . . . .
C25 C26 C27 C22 1.1(3) . . . .
C23 C22 C27 C26 -1.4(2) . . . .
P1 C22 C27 C26 -179.65(13) . . . .
O6 C30 C31A F6 -167.9(7) . . . .
O5 C30 C31A F6 4.8(8) . . . .
C31B C30 C31A F6 94.7(12) . . . .
O6 C30 C31A F4 10.5(8) . . . .
O5 C30 C31A F4 -176.8(6) . . . .
C31B C30 C31A F4 -86.8(11) . . . .
O6 C30 C31A F5 97.1(4) . . . .
O5 C30 C31A F5 -90.2(3) . . . .
C31B C30 C31A F5 -0.2(8) . . . .
O6 C30 C31B F5A 164.9(7) . . . .
O5 C30 C31B F5A -5.6(8) . . . .
C31A C30 C31B F5A -102.9(12) . . . .
O6 C30 C31B F4A -14.8(7) . . . .
O5 C30 C31B F4A 174.7(6) . . . .
C31A C30 C31B F4A 77.4(10) . . . .
O6 C30 C31B F6A -102.4(4) . . . .
O5 C30 C31B F6A 87.0(4) . . . .
C31A C30 C31B F6A -10.3(8) . . . .
F3 C29A C28A O4A 150.2(13) . . . .
F2 C29A C28A O4A 1.7(9) . . . .
F1 C29A C28A O4A -84.4(7) . . . .
F3 C29A C28A O3A -28.0(16) . . . .
F2 C29A C28A O3A -176.5(5) . . . .
F1 C29A C28A O3A 97.4(6) . . . .
F2A C29B C28B O3B 177(2) . . . .
F1A C29B C28B O3B 18(3) . . . .
F3A C29B C28B O3B -78(3) . . . .
F2A C29B C28B O4B -2(5) . . . .
F1A C29B C28B O4B -161(3) . . . .
F3A C29B C28B O4B 103(3) . . . .
