#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128256.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_7128256
loop_
_publ_author_name
'Ponce-de-León, Jaime'
'Infante, Rebeca'
'Espinet, Pablo'
_publ_section_title
;
 Easy wide scope access to luminescent fluorophosphoranes.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5458
_journal_page_last               5461
_journal_paper_doi               10.1039/d1cc00976a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H30 F P'
_chemical_formula_sum            'C24 H30 F P'
_chemical_formula_weight         368.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-01-24 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.701(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4899(4)
_cell_length_b                   11.6773(4)
_cell_length_c                   18.4024(6)
_cell_measurement_reflns_used    2333
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.7780
_cell_measurement_theta_min      3.8890
_cell_volume                     1989.39(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  33.00   1.00   11.47    --   12.36 -37.00  60.00   92
  2  ω     -1.00  74.00   1.00   11.47    --   12.36  19.00-120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511466000
_diffrn_orient_matrix_UB_12      0.0004191000
_diffrn_orient_matrix_UB_13      0.0345152000
_diffrn_orient_matrix_UB_21      -0.0248430000
_diffrn_orient_matrix_UB_22      0.0548293000
_diffrn_orient_matrix_UB_23      0.0080694000
_diffrn_orient_matrix_UB_31      -0.0513276000
_diffrn_orient_matrix_UB_32      -0.0261606000
_diffrn_orient_matrix_UB_33      0.0174753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8723
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.595
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0561
_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)+(0.0512P)²+0.7050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2982
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00976a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7128255--7128257.cif.'
_cod_database_code               7128256
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H30 F P'
_chemical_oxdiff_usercomment     'colorless prism'
_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.
;
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C14(H14A,H14B), C16(H16A,H16B), C24(H24A,H24B), C17(H17A,
 H17B), C15(H15A,H15B), C20(H20A,H20B), C23(H23A,H23B), C21(H21A,H21B),
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C2(H2), C8(H8), C10(H10), C4(H4), C9(H9), C3(H3)
;
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.53070(6) 0.35853(5) 0.21974(3) 0.03669(18) Uani 1 1 d . . . . .
F1 F 0.35965(13) 0.35652(11) 0.23964(7) 0.0473(4) Uani 1 1 d . . . . .
C7 C 0.7185(2) 0.2553(2) 0.14462(12) 0.0416(5) Uani 1 1 d . . . . .
C13 C 0.6148(2) 0.35352(19) 0.32051(12) 0.0379(5) Uani 1 1 d . . . . .
H13 H 0.698785 0.404566 0.328313 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4864(2) 0.22109(19) 0.17229(12) 0.0403(5) Uani 1 1 d . . . . .
C19 C 0.4795(2) 0.49533(19) 0.16991(12) 0.0399(5) Uani 1 1 d . . . . .
H19 H 0.568547 0.528425 0.160335 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5909(3) 0.1809(2) 0.13572(12) 0.0433(6) Uani 1 1 d . . . . .
C12 C 0.7101(2) 0.35004(19) 0.18997(12) 0.0378(5) Uani 1 1 d . . . . .
C11 C 0.8269(3) 0.4246(2) 0.20629(13) 0.0496(6) Uani 1 1 d . . . . .
H11 H 0.823300 0.488035 0.236404 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5239(3) 0.3916(2) 0.37506(12) 0.0492(6) Uani 1 1 d . . . . .
H18A H 0.495981 0.470987 0.365344 0.059 Uiso 1 1 calc R U . . .
H18B H 0.436472 0.345950 0.367047 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5705(3) 0.0766(2) 0.09854(14) 0.0582(7) Uani 1 1 d . . . . .
H5 H 0.637632 0.051339 0.072156 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6732(3) 0.2330(2) 0.33980(13) 0.0506(6) Uani 1 1 d . . . . .
H14A H 0.593377 0.179208 0.330648 0.061 Uiso 1 1 calc R U . . .
H14B H 0.737398 0.212722 0.307482 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3656(3) 0.1538(2) 0.17299(14) 0.0528(6) Uani 1 1 d . . . . .
H2 H 0.295109 0.179909 0.196994 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8406(3) 0.2371(3) 0.11548(14) 0.0572(7) Uani 1 1 d . . . . .
H8 H 0.844955 0.174625 0.084721 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6620(3) 0.2602(2) 0.47368(13) 0.0574(7) Uani 1 1 d . . . . .
H16A H 0.581666 0.207526 0.470103 0.069 Uiso 1 1 calc R U . . .
H16B H 0.718821 0.257774 0.524377 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3811(3) 0.4714(2) 0.09406(13) 0.0548(7) Uani 1 1 d . . . . .
H24A H 0.429127 0.418792 0.066670 0.066 Uiso 1 1 calc R U . . .
H24B H 0.293284 0.434938 0.101148 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6051(3) 0.3794(2) 0.45597(13) 0.0548(7) Uani 1 1 d . . . . .
H17A H 0.685065 0.432983 0.465801 0.066 Uiso 1 1 calc R U . . .
H17B H 0.540724 0.398805 0.488411 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9486(3) 0.4053(3) 0.17808(16) 0.0627(8) Uani 1 1 d . . . . .
H10 H 1.026664 0.455210 0.189892 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7546(3) 0.2229(3) 0.42067(14) 0.0639(8) Uani 1 1 d . . . . .
H15A H 0.784437 0.144034 0.431118 0.077 Uiso 1 1 calc R U . . .
H15B H 0.840772 0.269985 0.428510 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4513(4) 0.0107(2) 0.10061(16) 0.0694(8) Uani 1 1 d . . . . .
H4 H 0.439353 -0.059720 0.076453 0.083 Uiso 1 1 calc R U . . .
C20 C 0.4132(3) 0.5857(2) 0.21154(14) 0.0569(7) Uani 1 1 d . . . . .
H20A H 0.480048 0.603504 0.258087 0.068 Uiso 1 1 calc R U . . .
H20B H 0.325468 0.555592 0.223231 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9547(3) 0.3126(3) 0.13264(16) 0.0660(8) Uani 1 1 d . . . . .
H9 H 1.036304 0.300793 0.113422 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3501(3) 0.0481(2) 0.13799(16) 0.0661(8) Uani 1 1 d . . . . .
H3 H 0.270750 0.002321 0.139883 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3421(4) 0.5799(3) 0.04865(15) 0.0693(8) Uani 1 1 d . . . . .
H23A H 0.427935 0.610172 0.035008 0.083 Uiso 1 1 calc R U . . .
H23B H 0.272450 0.561693 0.003123 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3780(3) 0.6945(2) 0.16572(15) 0.0630(8) Uani 1 1 d . . . . .
H21A H 0.331785 0.749014 0.192776 0.076 Uiso 1 1 calc R U . . .
H21B H 0.466797 0.728733 0.158115 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2795(3) 0.6698(3) 0.09125(17) 0.0695(8) Uani 1 1 d . . . . .
H22A H 0.263724 0.739785 0.062159 0.083 Uiso 1 1 calc R U . . .
H22B H 0.186742 0.643810 0.098821 0.083 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 0.0033 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -5 0.1482
1 0 5 0.2212
5 3 -5 0.1141
-5 -3 5 0.1141
0 5 1 0.1476
0 -5 -1 0.1296
4 1 -5 0.0691
-4 -1 5 0.0881
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
F1 P1 C13 90.32(8) . . ?
F1 P1 C1 87.80(9) . . ?
F1 P1 C19 87.73(8) . . ?
F1 P1 C12 174.14(9) . . ?
C13 P1 C19 122.09(10) . . ?
C13 P1 C12 94.05(10) . . ?
C1 P1 C13 116.94(10) . . ?
C1 P1 C19 120.79(10) . . ?
C1 P1 C12 86.74(10) . . ?
C19 P1 C12 93.24(10) . . ?
C12 C7 C6 112.37(19) . . ?
C8 C7 C6 126.9(2) . . ?
C8 C7 C12 120.6(2) . . ?
P1 C13 H13 106.6 . . ?
C18 C13 P1 117.89(16) . . ?
C18 C13 H13 106.6 . . ?
C14 C13 P1 108.47(15) . . ?
C14 C13 H13 106.6 . . ?
C14 C13 C18 110.14(19) . . ?
C6 C1 P1 114.30(17) . . ?
C2 C1 P1 126.38(19) . . ?
C2 C1 C6 119.2(2) . . ?
P1 C19 H19 106.6 . . ?
C24 C19 P1 109.67(16) . . ?
C24 C19 H19 106.6 . . ?
C20 C19 P1 116.23(15) . . ?
C20 C19 H19 106.6 . . ?
C20 C19 C24 110.5(2) . . ?
C1 C6 C7 113.7(2) . . ?
C5 C6 C7 126.5(2) . . ?
C5 C6 C1 119.7(2) . . ?
C7 C12 P1 112.63(16) . . ?
C11 C12 P1 128.82(18) . . ?
C11 C12 C7 118.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C13 112.2(2) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.3(2) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C17 C16 C15 111.0(2) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 C19 112.2(2) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 C18 112.3(2) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 C14 111.5(2) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.4(2) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 111.8(2) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.1(2) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 C23 111.7(2) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
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 F1 1.7411(13) . ?
P1 C13 1.852(2) . ?
P1 C1 1.831(2) . ?
P1 C19 1.853(2) . ?
P1 C12 1.903(2) . ?
C7 C6 1.469(3) . ?
C7 C12 1.399(3) . ?
C7 C8 1.396(3) . ?
C13 H13 0.9800 . ?
C13 C18 1.527(3) . ?
C13 C14 1.525(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.393(3) . ?
C19 H19 0.9800 . ?
C19 C24 1.525(3) . ?
C19 C20 1.519(3) . ?
C6 C5 1.389(3) . ?
C12 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.525(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.503(4) . ?
C16 C15 1.513(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.518(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.377(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.370(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.522(3) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.508(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.507(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
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 C13 C18 C17 178.16(17) . . . . ?
P1 C13 C14 C15 175.74(18) . . . . ?
P1 C1 C6 C7 1.9(2) . . . . ?
P1 C1 C6 C5 179.12(18) . . . . ?
P1 C1 C2 C3 -176.2(2) . . . . ?
P1 C19 C24 C23 -176.77(19) . . . . ?
P1 C19 C20 C21 179.05(19) . . . . ?
P1 C12 C11 C10 -178.68(18) . . . . ?
F1 P1 C13 C18 -21.05(19) . . . . ?
F1 P1 C13 C14 104.93(16) . . . . ?
F1 P1 C1 C6 174.40(17) . . . . ?
F1 P1 C1 C2 -9.0(2) . . . . ?
F1 P1 C19 C24 -77.22(16) . . . . ?
F1 P1 C19 C20 49.00(19) . . . . ?
C7 C6 C5 C4 173.8(2) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C13 P1 C1 C6 -96.36(18) . . . . ?
C13 P1 C1 C2 80.3(2) . . . . ?
C13 P1 C19 C24 -166.17(15) . . . . ?
C13 P1 C19 C20 -39.9(2) . . . . ?
C13 C18 C17 C16 -54.4(3) . . . . ?
C13 C14 C15 C16 55.6(3) . . . . ?
C1 P1 C13 C18 -108.75(19) . . . . ?
C1 P1 C13 C14 17.2(2) . . . . ?
C1 P1 C19 C24 8.9(2) . . . . ?
C1 P1 C19 C20 135.09(19) . . . . ?
C1 C6 C5 C4 -3.0(4) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C19 P1 C13 C18 66.5(2) . . . . ?
C19 P1 C13 C14 -167.55(15) . . . . ?
C19 P1 C1 C6 88.36(19) . . . . ?
C19 P1 C1 C2 -95.0(2) . . . . ?
C19 C24 C23 C22 -53.5(3) . . . . ?
C19 C20 C21 C22 56.4(3) . . . . ?
C6 C7 C12 P1 -4.3(2) . . . . ?
C6 C7 C12 C11 176.8(2) . . . . ?
C6 C7 C8 C9 -176.4(2) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C5 C4 C3 1.3(4) . . . . ?
C12 P1 C13 C18 162.86(19) . . . . ?
C12 P1 C13 C14 -71.16(17) . . . . ?
C12 P1 C1 C6 -3.47(17) . . . . ?
C12 P1 C1 C2 173.2(2) . . . . ?
C12 P1 C19 C24 97.00(17) . . . . ?
C12 P1 C19 C20 -136.78(19) . . . . ?
C12 C7 C6 C1 1.6(3) . . . . ?
C12 C7 C6 C5 -175.3(2) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
C12 C11 C10 C9 0.8(4) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
C18 C13 C14 C15 -53.9(3) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
C14 C13 C18 C17 53.0(3) . . . . ?
C2 C1 C6 C7 -175.0(2) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C8 C7 C6 C1 179.2(2) . . . . ?
C8 C7 C6 C5 2.2(4) . . . . ?
C8 C7 C12 P1 177.95(17) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
C24 C19 C20 C21 -55.2(3) . . . . ?
C24 C23 C22 C21 54.2(4) . . . . ?
C17 C16 C15 C14 -55.2(3) . . . . ?
C15 C16 C17 C18 54.8(3) . . . . ?
C20 C19 C24 C23 53.8(3) . . . . ?
C20 C21 C22 C23 -55.5(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352726
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 -5.0000 -0.2237 -0.0155 -0.0360
1.0000 0.0000 5.0000 0.2237 0.0155 0.0360
5.0000 3.0000 -5.0000 0.0844 -0.0001 -0.4225
-5.0000 -3.0000 5.0000 -0.0844 0.0001 0.4225
0.0000 5.0000 1.0000 0.0366 0.2822 -0.1133
-0.0000 -5.0000 -1.0000 -0.0366 -0.2822 0.1133
4.0000 1.0000 -5.0000 0.0324 -0.0849 -0.3188
-4.0000 -1.0000 5.0000 -0.0324 0.0849 0.3188
