#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/77/7127793.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_7127793
loop_
_publ_author_name
'Xie, Shaolei'
'He, Zhi-Juan'
'Zhang, Ling-Hui'
'Huang, Bo-Lun'
'Chen, Xiao-Wei'
'Zhan, Zong-Song'
'Zhang, Fu-Min'
_publ_section_title
;
 The organocatalytic enantiodivergent fluorination of
 β-ketodiaryl-phosphine oxides for the construction of carbon-fluorine
 quaternary stereocenters.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2069
_journal_page_last               2072
_journal_paper_doi               10.1039/d0cc07770d
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H19 F2 O2 P, C3 H6 O'
_chemical_formula_sum            'C29 H25 F2 O3 P'
_chemical_formula_weight         490.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.455(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0306(3)
_cell_length_b                   9.5877(2)
_cell_length_c                   14.0740(4)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    292.31(10)
_cell_measurement_theta_max      69.6870
_cell_measurement_theta_min      10.3570
_cell_volume                     1276.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.31(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  15.00   1.00    1.00    --   54.00 -57.00   0.00   27
  2  ω     37.00  73.00   1.00    1.00    --   54.00 -57.00   0.00   36
  3  ω     51.00  84.00   1.00    1.00    --   54.00 -99.00   0.00   33
  4  ω     56.00 114.00   1.00    1.00    --  108.00-111.00  90.00   58
  5  ω     50.00 106.00   1.00    1.00    --  108.00-111.00   0.00   56
  6  ω     40.00 118.00   1.00    1.00    --  108.00 -50.00 120.00   78
  7  ω     89.00 159.00   1.00    1.00    --  108.00  63.00  60.00   70
  8  ω     88.00 150.00   1.00    1.00    --  108.00  63.00   0.00   62
  9  ω    101.00 160.00   1.00    1.00    --  108.00 111.00 -90.00   59
 10  ω     36.00 128.00   1.00    1.00    --  108.00 -38.00-150.00   92
 11  ω     31.00 117.00   1.00    1.00    --   54.00  77.00 -60.00   86
 12  ω     18.00  52.00   1.00    1.00    --    0.00  57.00-150.00   34
 13  ω    -24.00  35.00   1.00    1.00    --    0.00  38.00-180.00   59
 14  ω    -15.00  82.00   1.00    1.00    --   54.00 -77.00-180.00   97
 15  ω     21.00  56.00   1.00    1.00    --    0.00  57.00  30.00   35
 16  ω     -2.00  24.00   1.00    1.00    --    0.00 -84.00 -10.00   26
 17  ω     17.00  73.00   1.00    1.00    --   54.00 -38.00-180.00   56
 18  ω     42.00  80.00   1.00    1.00    --   54.00  57.00 120.00   38
 19  ω     30.00  67.00   1.00    1.00    --   54.00  38.00 120.00   37
 20  ω     32.00 101.00   1.00    1.00    --   54.00  38.00-180.00   69
 21  ω     38.00  91.00   1.00    1.00    --   54.00  77.00-180.00   53
 22  ω     86.00 111.00   1.00    1.00    --   54.00-125.00-180.00   25
 23  ω     56.00  89.00   1.00    1.00    --  108.00 -63.00-120.00   33
 24  ω     36.00  80.00   1.00    1.00    --  108.00 -25.00 -60.00   44
 25  ω     91.00 116.00   1.00    1.00    --  108.00  50.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0937311000
_diffrn_orient_matrix_UB_12      -0.0084177000
_diffrn_orient_matrix_UB_13      0.0670922000
_diffrn_orient_matrix_UB_21      0.1024684000
_diffrn_orient_matrix_UB_22      0.0979461000
_diffrn_orient_matrix_UB_23      0.0771556000
_diffrn_orient_matrix_UB_31      -0.0851260000
_diffrn_orient_matrix_UB_32      0.1270774000
_diffrn_orient_matrix_UB_33      -0.0550114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6930
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.871
_diffrn_reflns_theta_min         4.675
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_coef       0.0077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0355
_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)+(0.0550P)²+0.0239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_full    0.681
_reflns_Friedel_fraction_max     0.657
_reflns_number_gt                3687
_reflns_number_total             4006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07770d2.cif
_cod_data_source_block           xieshl_0720
_cod_depositor_comments
'Adding full bibliography for 7127787--7127794.cif.'
_cod_original_cell_volume        1276.22(7)
_cod_database_code               7127793
_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   0.974
_shelx_estimated_absorpt_t_min   0.913
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.617
loop_
_space_group_symop_operation_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_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 -0.67506(7) -0.32392(8) -0.30899(5) 0.0381(2) Uani 1 1 d . . . . .
F1 F 0.0677(3) -0.6935(4) -0.2754(2) 0.1044(10) Uani 1 1 d . . . . .
F2 F -0.41844(17) -0.28200(18) -0.31435(12) 0.0423(4) Uani 1 1 d . . . . .
O1 O -0.5180(3) -0.5843(3) -0.22284(19) 0.0582(6) Uani 1 1 d . . . . .
O2 O -0.7546(2) -0.3532(3) -0.23967(16) 0.0546(7) Uani 1 1 d . . . . .
C1 C -0.3006(3) -0.5466(3) -0.2495(2) 0.0404(7) Uani 1 1 d . . . . .
C2 C -0.2894(4) -0.6841(4) -0.2755(3) 0.0566(9) Uani 1 1 d . . . . .
H2 H -0.366322 -0.743707 -0.286841 0.068 Uiso 1 1 calc R U . . .
C3 C -0.1647(4) -0.7337(5) -0.2847(3) 0.0722(12) Uani 1 1 d . . . . .
H3 H -0.157040 -0.825671 -0.303143 0.087 Uiso 1 1 calc R U . . .
C4 C -0.0531(4) -0.6439(5) -0.2659(3) 0.0661(11) Uani 1 1 d . . . . .
C5 C -0.0581(4) -0.5096(4) -0.2388(3) 0.0562(9) Uani 1 1 d . . . . .
H5 H 0.020629 -0.451981 -0.225605 0.067 Uiso 1 1 calc R U . . .
C6 C -0.1841(3) -0.4600(4) -0.2314(2) 0.0455(7) Uani 1 1 d . . . . .
H6 H -0.190507 -0.367219 -0.214088 0.055 Uiso 1 1 calc R U . . .
C7 C -0.4368(3) -0.5009(3) -0.2393(2) 0.0393(7) Uani 1 1 d . . . . .
C8 C -0.4785(3) -0.3474(3) -0.24879(19) 0.0348(6) Uani 1 1 d . . . . .
C9 C -0.4272(3) -0.2753(3) -0.1471(2) 0.0412(7) Uani 1 1 d . . . . .
C10 C -0.4672(4) -0.3264(5) -0.0683(2) 0.0581(9) Uani 1 1 d . . . . .
H10 H -0.523919 -0.405502 -0.077998 0.070 Uiso 1 1 calc R U . . .
C11 C -0.4237(5) -0.2611(6) 0.0242(3) 0.0761(13) Uani 1 1 d . . . . .
H11 H -0.452794 -0.295421 0.075861 0.091 Uiso 1 1 calc R U . . .
C12 C -0.3385(5) -0.1468(6) 0.0407(3) 0.0801(15) Uani 1 1 d . . . . .
H12 H -0.308223 -0.104032 0.103566 0.096 Uiso 1 1 calc R U . . .
C13 C -0.2981(5) -0.0957(6) -0.0357(4) 0.0833(14) Uani 1 1 d . . . . .
H13 H -0.239704 -0.017772 -0.024438 0.100 Uiso 1 1 calc R U . . .
C14 C -0.3431(4) -0.1587(4) -0.1313(3) 0.0595(9) Uani 1 1 d . . . . .
H14 H -0.316244 -0.121867 -0.183352 0.071 Uiso 1 1 calc R U . . .
C15 C -0.6869(3) -0.1436(3) -0.3474(2) 0.0407(7) Uani 1 1 d . . . . .
C16 C -0.6873(4) -0.0437(4) -0.2761(3) 0.0580(10) Uani 1 1 d . . . . .
H16 H -0.682531 -0.071015 -0.211636 0.070 Uiso 1 1 calc R U . . .
C17 C -0.6948(5) 0.0966(4) -0.3009(3) 0.0732(12) Uani 1 1 d . . . . .
H17 H -0.693190 0.163474 -0.252661 0.088 Uiso 1 1 calc R U . . .
C18 C -0.7045(5) 0.1372(4) -0.3964(3) 0.0706(11) Uani 1 1 d . . . . .
H18 H -0.710157 0.231423 -0.412919 0.085 Uiso 1 1 calc R U . . .
C19 C -0.7058(4) 0.0397(4) -0.4672(3) 0.0651(10) Uani 1 1 d . . . . .
H19 H -0.713693 0.067628 -0.532121 0.078 Uiso 1 1 calc R U . . .
C20 C -0.6955(4) -0.1004(4) -0.4428(2) 0.0544(9) Uani 1 1 d . . . . .
H20 H -0.694389 -0.166152 -0.491126 0.065 Uiso 1 1 calc R U . . .
C21 C -0.7280(3) -0.4289(3) -0.4217(2) 0.0428(7) Uani 1 1 d . . . . .
C22 C -0.8653(4) -0.4746(4) -0.4565(3) 0.0608(10) Uani 1 1 d . . . . .
H22 H -0.926182 -0.451684 -0.421516 0.073 Uiso 1 1 calc R U . . .
C23 C -0.9145(5) -0.5546(5) -0.5435(3) 0.0747(12) Uani 1 1 d . . . . .
H23 H -1.008315 -0.583668 -0.567001 0.090 Uiso 1 1 calc R U . . .
C24 C -0.8252(5) -0.5904(4) -0.5943(3) 0.0713(12) Uani 1 1 d . . . . .
H24 H -0.857551 -0.645740 -0.651764 0.086 Uiso 1 1 calc R U . . .
C25 C -0.6884(5) -0.5452(4) -0.5611(3) 0.0673(11) Uani 1 1 d . . . . .
H25 H -0.628204 -0.569113 -0.596400 0.081 Uiso 1 1 calc R U . . .
C26 C -0.6388(4) -0.4645(4) -0.4755(2) 0.0557(9) Uani 1 1 d . . . . .
H26 H -0.545581 -0.433684 -0.453582 0.067 Uiso 1 1 calc R U . . .
O3 O 0.0292(5) -0.6408(7) 0.1562(3) 0.152(2) Uani 1 1 d . . . . .
C27 C -0.0689(5) -0.5984(7) 0.0899(3) 0.0816(14) Uani 1 1 d . . . . .
C28 C -0.0779(9) -0.4513(8) 0.0643(7) 0.169(3) Uani 1 1 d . . . . .
H28A H -0.004638 -0.401356 0.114412 0.254 Uiso 1 1 calc R U . . .
H28B H -0.168489 -0.415809 0.061872 0.254 Uiso 1 1 calc R U . . .
H28C H -0.066586 -0.439383 -0.000309 0.254 Uiso 1 1 calc R U . . .
C29 C -0.1901(9) -0.6847(9) 0.0302(5) 0.150(3) Uani 1 1 d . . . . .
H29A H -0.155891 -0.769303 0.010031 0.225 Uiso 1 1 calc R U . . .
H29B H -0.245118 -0.633899 -0.028567 0.225 Uiso 1 1 calc R U . . .
H29C H -0.248007 -0.706850 0.070415 0.225 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O2 P1 C8 113.27(12) . . ?
O2 P1 C15 112.53(14) . . ?
O2 P1 C21 114.14(15) . . ?
C15 P1 C8 101.78(13) . . ?
C21 P1 C8 106.65(14) . . ?
C21 P1 C15 107.53(14) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 C7 117.7(3) . . ?
C6 C1 C7 123.5(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
F1 C4 C3 117.6(4) . . ?
C5 C4 F1 118.9(4) . . ?
C5 C4 C3 123.5(3) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C1 121.3(3) . . ?
O1 C7 C8 118.0(3) . . ?
C1 C7 C8 120.7(3) . . ?
F2 C8 P1 105.35(17) . . ?
F2 C8 C7 108.9(2) . . ?
F2 C8 C9 109.3(2) . . ?
C7 C8 P1 111.8(2) . . ?
C9 C8 P1 110.21(18) . . ?
C9 C8 C7 111.1(2) . . ?
C10 C9 C8 119.7(3) . . ?
C14 C9 C8 121.4(3) . . ?
C14 C9 C10 118.9(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 119.3(4) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 P1 117.4(3) . . ?
C20 C15 P1 123.8(3) . . ?
C20 C15 C16 118.8(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.6(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P1 117.4(3) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 P1 124.1(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
O3 C27 C28 119.8(7) . . ?
O3 C27 C29 124.6(7) . . ?
C28 C27 C29 115.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 O2 1.478(2) . ?
P1 C8 1.883(3) . ?
P1 C15 1.803(3) . ?
P1 C21 1.803(3) . ?
F1 C4 1.349(4) . ?
F2 C8 1.406(3) . ?
O1 C7 1.217(4) . ?
C1 C2 1.382(5) . ?
C1 C6 1.387(5) . ?
C1 C7 1.487(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(6) . ?
C4 C5 1.349(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(4) . ?
C8 C9 1.517(4) . ?
C9 C10 1.389(5) . ?
C9 C14 1.373(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(5) . ?
C15 C20 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(5) . ?
C21 C26 1.394(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9300 . ?
O3 C27 1.180(5) . ?
C27 C28 1.451(9) . ?
C27 C29 1.479(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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 C8 C9 C10 67.8(3) . . . . ?
P1 C8 C9 C14 -111.2(3) . . . . ?
P1 C15 C16 C17 179.3(3) . . . . ?
P1 C15 C20 C19 179.3(3) . . . . ?
P1 C21 C22 C23 179.2(3) . . . . ?
P1 C21 C26 C25 -179.9(3) . . . . ?
F1 C4 C5 C6 178.8(3) . . . . ?
F2 C8 C9 C10 -176.8(3) . . . . ?
F2 C8 C9 C14 4.1(4) . . . . ?
O1 C7 C8 P1 -34.3(3) . . . . ?
O1 C7 C8 F2 -150.3(3) . . . . ?
O1 C7 C8 C9 89.2(3) . . . . ?
O2 P1 C8 F2 -165.13(17) . . . . ?
O2 P1 C8 C7 76.8(2) . . . . ?
O2 P1 C8 C9 -47.3(2) . . . . ?
O2 P1 C15 C16 37.0(3) . . . . ?
O2 P1 C15 C20 -143.0(3) . . . . ?
O2 P1 C21 C22 28.7(3) . . . . ?
O2 P1 C21 C26 -152.2(3) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C1 C7 C8 P1 145.9(2) . . . . ?
C1 C7 C8 F2 29.9(3) . . . . ?
C1 C7 C8 C9 -90.6(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C1 C7 O1 22.5(4) . . . . ?
C2 C1 C7 C8 -157.7(3) . . . . ?
C2 C3 C4 F1 -179.8(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C1 C7 O1 -155.5(3) . . . . ?
C6 C1 C7 C8 24.3(4) . . . . ?
C7 C1 C2 C3 -179.0(3) . . . . ?
C7 C1 C6 C5 177.8(3) . . . . ?
C7 C8 C9 C10 -56.6(4) . . . . ?
C7 C8 C9 C14 124.3(3) . . . . ?
C8 P1 C15 C16 -84.6(3) . . . . ?
C8 P1 C15 C20 95.4(3) . . . . ?
C8 P1 C21 C22 154.5(3) . . . . ?
C8 P1 C21 C26 -26.3(3) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C8 C9 C14 C13 -179.9(3) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C9 -1.2(6) . . . . ?
C14 C9 C10 C11 0.2(5) . . . . ?
C15 P1 C8 F2 -44.1(2) . . . . ?
C15 P1 C8 C7 -162.17(19) . . . . ?
C15 P1 C8 C9 73.8(2) . . . . ?
C15 P1 C21 C22 -96.9(3) . . . . ?
C15 P1 C21 C26 82.2(3) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C15 C20 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C15 1.4(6) . . . . ?
C20 C15 C16 C17 -0.6(6) . . . . ?
C21 P1 C8 F2 68.5(2) . . . . ?
C21 P1 C8 C7 -49.6(2) . . . . ?
C21 P1 C8 C9 -173.7(2) . . . . ?
C21 P1 C15 C16 163.5(3) . . . . ?
C21 P1 C15 C20 -16.5(3) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C21 C26 C25 -0.8(6) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C26 C21 C22 C23 0.1(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352495
