data_202007116
_audit_creation_date               2020-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;
Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;
Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H16 F3 O6 P W'
_chemical_formula_sum              'C27 H16 F3 O6 P W'
_chemical_formula_weight           708.22
_chemical_melting_point            ?
_chemical_oxdiff_formula           C27H16O6F3P1W1
_chemical_oxdiff_usercomment       r
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'
 'W' 'W' -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
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'

_cell_length_a                     15.6798(4)
_cell_length_b                     8.3342(2)
_cell_length_c                     23.7249(7)
_cell_angle_alpha                  90
_cell_angle_beta                   107.416(3)
_cell_angle_gamma                  90
_cell_volume                       2958.21(15)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3770
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        70.4920
_cell_measurement_theta_min        5.6630
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      8.240
_exptl_absorpt_correction_T_max    0.632
_exptl_absorpt_correction_T_min    0.432
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.590
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1368
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 0 -15 0.0288
 -1 0 15 0.0367
 -1 5 0 0.0603
 0 -5 0 0.0729
 -10 0 3 0.0463
 10 0 -3 0.0252

_exptl_crystal_size_max            0.142
_exptl_crystal_size_mid            0.074
_exptl_crystal_size_min            0.068
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
 1.0606 -0.2684 -15.0723 0.8764 0.4759 -0.0740
 -1.0740 0.4396 15.0453 -0.8739 -0.4745 0.1056
 -0.5007 5.4061 0.2932 0.0123 0.0072 0.9999
 0.4850 -5.4064 -0.0641 -0.0256 -0.0144 -0.9996
 -10.1220 -0.0488 3.0952 -0.4769 0.8781 0.0392
 10.1139 0.2127 -3.0819 0.4772 -0.8787 -0.0090

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0327
_diffrn_reflns_av_unetI/netI       0.0419
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -6
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              11508
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.072
_diffrn_reflns_theta_max           67.072
_diffrn_reflns_theta_min           3.905
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.2312
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -96.00 -48.00   1.00    3.00    --  -33.50 -57.00-150.00   48
  2  ω     -7.00  27.00   1.00    3.00    --  -33.50  37.00 -60.00   34
  3  ω      8.00  77.00   1.00    3.00    --   36.54 -99.00-150.00   69
  4  ω    -24.00  25.00   1.00    3.00    --   36.54 -57.00   0.00   49
  5  ω     31.00  58.00   1.00    3.00    --   36.54  57.00-150.00   27
  6  ω     62.00 101.00   1.00    3.00    --   36.54 178.00-150.00   39
  7  ω     18.00  55.00   1.00    3.00    --   36.54 -57.00-120.00   37
  8  ω    -33.00  19.00   1.00    3.00    --   36.54 -77.00 -30.00   52
  9  ω    -31.00  11.00   1.00    3.00    --   36.54 -57.00-120.00   42
 10  ω     13.00  42.00   1.00    3.00    --   36.54  77.00 -30.00   29
 11  ω     77.00 106.00   1.00    3.00    --   36.54  77.00 -30.00   29
 12  ω     30.00 105.00   1.00    3.00    --   36.54  77.00 -90.00   75
 13  ω     65.00 104.00   1.00    8.50    --  108.00 -94.00  90.00   39
 14  ω     41.00 118.00   1.00    8.50    --  108.00 -45.00-150.00   77
 15  ω    113.00 150.00   1.00    8.50    --  108.00 178.00   0.00   37
 16  ω     56.00 103.00   1.00    8.50    --  108.00 -94.00   0.00   47
 17  ω     70.00  97.00   1.00    8.50    --  108.00 178.00   0.00   27
 18  ω     83.00 178.00   1.00    8.50    --  108.00  30.00-150.00   95
 19  ω     87.00 177.00   1.00    8.50    --  108.00  30.00 120.00   90
 20  ω     39.00 115.00   1.00    8.50    --  108.00 -45.00 -60.00   76
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos, Gemini'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0298941000
_diffrn_orient_matrix_UB_12        0.0080875000
_diffrn_orient_matrix_UB_13        -0.0561854000
_diffrn_orient_matrix_UB_21        -0.0984658000
_diffrn_orient_matrix_UB_22        -0.0057115000
_diffrn_orient_matrix_UB_23        -0.0384019000
_diffrn_orient_matrix_UB_31        -0.0043640000
_diffrn_orient_matrix_UB_32        0.1844805000
_diffrn_orient_matrix_UB_33        0.0013201000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4275
_reflns_number_total               5274
_reflns_odcompleteness_completeness  99.88
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max           0.994
_refine_diff_density_min           -0.454
_refine_diff_density_rms           0.084
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.011
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       357
_refine_ls_number_reflns           5274
_refine_ls_number_restraints       45
_refine_ls_R_factor_all            0.0498
_refine_ls_R_factor_gt             0.0385
_refine_ls_restrained_S_all        1.018
_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)+(0.0483P)²+0.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0939
_refine_ls_wR_factor_ref           0.1005
_refine_special_details            ?
_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. Restrained distances
 F2A-F3A \\sim F2A-F1A \\sim F3A-F1A
 with sigma of 0.04
 C27A-F2A \\sim C27A-F3A \\sim C27A-F1A
 with sigma of 0.02
 C27-F2 \\sim C27-F1 \\sim C27-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) = Uanis(C27A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F1) = Uanis(F1A)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C27A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C27)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C15(H15), C16(H16), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 W1 W 0.31079(2) 0.48238(3) 0.48818(2) 0.05514(10) Uani 1 1 d . . . . .
 P1 P 0.23478(9) 0.25257(16) 0.52160(6) 0.0513(3) Uani 1 1 d . . . . .
 F1 F 0.4568(13) -0.342(2) 0.6960(9) 0.134(4) Uani 0.455(5) 1 d D U P A 1
 F1A F 0.4246(10) -0.3342(19) 0.7153(7) 0.134(4) Uani 0.545(5) 1 d D U P A 2
 F2 F 0.4111(7) -0.2287(13) 0.7576(4) 0.100(2) Uani 0.455(5) 1 d D . P A 1
 F2A F 0.5370(5) -0.2471(10) 0.6978(3) 0.100(2) Uani 0.545(5) 1 d D . P A 2
 F3 F 0.5281(13) -0.134(3) 0.7448(9) 0.128(5) Uani 0.455(5) 1 d D U P A 1
 F3A F 0.4959(11) -0.120(3) 0.7617(7) 0.128(5) Uani 0.545(5) 1 d D U P A 2
 O1 O 0.1950(4) 0.7376(6) 0.5332(2) 0.0972(16) Uani 1 1 d . . . . .
 O2 O 0.4662(4) 0.4673(7) 0.6097(3) 0.116(2) Uani 1 1 d . . . . .
 O3 O 0.4056(4) 0.7753(7) 0.4486(3) 0.1105(19) Uani 1 1 d . . . . .
 O4 O 0.4142(4) 0.2412(7) 0.4294(3) 0.1135(19) Uani 1 1 d . . . . .
 O5 O 0.1562(4) 0.4845(7) 0.3665(3) 0.114(2) Uani 1 1 d . . . . .
 O6 O 0.1445(3) 0.7247(6) 0.7304(2) 0.0908(14) Uani 1 1 d . . . . .
 C1 C 0.2360(4) 0.6460(7) 0.5191(3) 0.0657(15) Uani 1 1 d . . . . .
 C2 C 0.4099(4) 0.4765(7) 0.5663(3) 0.0689(15) Uani 1 1 d . . . . .
 C3 C 0.3723(4) 0.6695(8) 0.4623(3) 0.0748(17) Uani 1 1 d . . . . .
 C4 C 0.3782(4) 0.3261(8) 0.4514(3) 0.0711(16) Uani 1 1 d . . . . .
 C5 C 0.2118(4) 0.4828(7) 0.4106(3) 0.0711(16) Uani 1 1 d . . . . .
 C6 C 0.0200(6) 0.0306(9) 0.4202(3) 0.091(2) Uani 1 1 d . . . . .
 H6 H -0.0405 0.0363 0.4170 0.109 Uiso 1 1 calc R . . . .
 C7 C 0.0498(8) -0.0704(10) 0.3838(3) 0.110(3) Uani 1 1 d . . . . .
 H7 H 0.0090 -0.1357 0.3570 0.133 Uiso 1 1 calc R . . . .
 C8 C 0.1383(7) -0.0760(9) 0.3863(3) 0.104(3) Uani 1 1 d . . . . .
 H8 H 0.1567 -0.1430 0.3608 0.125 Uiso 1 1 calc R . . . .
 C9 C 0.2009(6) 0.0184(7) 0.4271(3) 0.082(2) Uani 1 1 d . . . . .
 H9 H 0.2610 0.0147 0.4291 0.099 Uiso 1 1 calc R . . . .
 C10 C 0.1723(4) 0.1165(6) 0.4640(2) 0.0641(15) Uani 1 1 d . . . . .
 C11 C 0.0821(4) 0.1239(7) 0.4618(2) 0.0670(16) Uani 1 1 d . . . . .
 C12 C 0.0629(4) 0.2300(7) 0.5047(2) 0.0617(14) Uani 1 1 d . . . . .
 H12 H 0.0050 0.2474 0.5061 0.074 Uiso 1 1 calc R . . . .
 C13 C 0.1352(3) 0.3032(6) 0.5430(2) 0.0531(12) Uani 1 1 d . . . . .
 C14 C 0.1350(3) 0.4108(6) 0.5916(2) 0.0543(12) Uani 1 1 d . . . . .
 C15 C 0.0574(4) 0.4818(7) 0.5955(3) 0.0650(15) Uani 1 1 d . . . . .
 H15 H 0.0037 0.4593 0.5667 0.078 Uiso 1 1 calc R . . . .
 C16 C 0.0574(4) 0.5861(7) 0.6413(3) 0.0704(16) Uani 1 1 d . . . . .
 H16 H 0.0040 0.6313 0.6429 0.084 Uiso 1 1 calc R . . . .
 C17 C 0.1356(4) 0.6226(7) 0.6839(3) 0.0639(14) Uani 1 1 d . . . . .
 C18 C 0.2139(4) 0.5521(8) 0.6809(3) 0.0683(15) Uani 1 1 d . . . . .
 H18 H 0.2674 0.5745 0.7098 0.082 Uiso 1 1 calc R . . . .
 C19 C 0.2133(4) 0.4491(7) 0.6354(3) 0.0615(14) Uani 1 1 d . . . . .
 H19 H 0.2669 0.4039 0.6341 0.074 Uiso 1 1 calc R . . . .
 C20 C 0.0651(5) 0.7822(9) 0.7408(3) 0.104(3) Uani 1 1 d . . . . .
 H20A H 0.0334 0.8501 0.7087 0.156 Uiso 1 1 calc GR . . . .
 H20B H 0.0805 0.8423 0.7770 0.156 Uiso 1 1 calc GR . . . .
 H20C H 0.0280 0.6930 0.7438 0.156 Uiso 1 1 calc GR . . . .
 C21 C 0.3010(4) 0.1168(6) 0.5794(2) 0.0551(12) Uani 1 1 d . . . . .
 C22 C 0.2657(4) 0.0532(7) 0.6217(3) 0.0624(14) Uani 1 1 d . . . . .
 H22 H 0.2079 0.0795 0.6213 0.075 Uiso 1 1 calc R . . . .
 C23 C 0.3168(5) -0.0498(7) 0.6649(3) 0.0741(17) Uani 1 1 d . . . . .
 H23 H 0.2933 -0.0915 0.6935 0.089 Uiso 1 1 calc R . . . .
 C24 C 0.4020(4) -0.0900(7) 0.6653(3) 0.0705(17) Uani 1 1 d . . . . .
 C25 C 0.4361(5) -0.0302(8) 0.6229(3) 0.084(2) Uani 1 1 d . . . . .
 H25 H 0.4932 -0.0597 0.6226 0.100 Uiso 1 1 calc R . . . .
 C26 C 0.3855(4) 0.0747(8) 0.5801(3) 0.0771(18) Uani 1 1 d . . . . .
 H26 H 0.4095 0.1164 0.5518 0.093 Uiso 1 1 calc R . . . .
 C27 C 0.4490(19) -0.197(4) 0.7167(16) 0.084(3) Uani 0.455(5) 1 d D U P A 1
 C27A C 0.4644(16) -0.195(3) 0.7095(13) 0.084(3) Uani 0.545(5) 1 d D U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 W1 P1 2.5067(14) . ?
 W1 C1 2.071(6) . ?
 W1 C2 2.031(6) . ?
 W1 C3 2.024(6) . ?
 W1 C4 2.031(6) . ?
 W1 C5 2.022(7) . ?
 P1 C10 1.820(6) . ?
 P1 C13 1.829(5) . ?
 P1 C21 1.840(5) . ?
 F1 C27 1.32(2) . ?
 F1A C27A 1.34(2) . ?
 F2 C27 1.31(2) . ?
 F2A C27A 1.322(19) . ?
 F3 C27 1.33(2) . ?
 F3A C27A 1.34(2) . ?
 O1 C1 1.111(7) . ?
 O2 C2 1.141(8) . ?
 O3 C3 1.122(7) . ?
 O4 C4 1.127(8) . ?
 O5 C5 1.144(8) . ?
 O6 C17 1.366(7) . ?
 O6 C20 1.423(8) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.384(13) . ?
 C6 C11 1.397(8) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.371(12) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.396(11) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.369(9) . ?
 C10 C11 1.401(9) . ?
 C11 C12 1.445(8) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.367(7) . ?
 C13 C14 1.461(8) . ?
 C14 C15 1.382(8) . ?
 C14 C19 1.388(7) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.391(9) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.370(8) . ?
 C17 C18 1.383(8) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.375(8) . ?
 C19 H19 0.9300 . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C21 C22 1.389(8) . ?
 C21 C26 1.367(8) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.392(8) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.374(9) . ?
 C24 C25 1.367(10) . ?
 C24 C27 1.51(5) . ?
 C24 C27A 1.49(4) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.394(9) . ?
 C26 H26 0.9300 . ?

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
 C1 W1 P1 91.01(17) . . ?
 C2 W1 P1 89.98(18) . . ?
 C2 W1 C1 93.0(3) . . ?
 C3 W1 P1 179.2(2) . . ?
 C3 W1 C1 88.4(3) . . ?
 C3 W1 C2 89.5(3) . . ?
 C3 W1 C4 90.4(3) . . ?
 C4 W1 P1 90.2(2) . . ?
 C4 W1 C1 175.6(2) . . ?
 C4 W1 C2 91.2(3) . . ?
 C5 W1 P1 88.91(18) . . ?
 C5 W1 C1 87.7(3) . . ?
 C5 W1 C2 178.7(2) . . ?
 C5 W1 C3 91.6(3) . . ?
 C5 W1 C4 88.1(3) . . ?
 C10 P1 W1 116.05(19) . . ?
 C10 P1 C13 92.3(3) . . ?
 C10 P1 C21 103.5(2) . . ?
 C13 P1 W1 115.93(17) . . ?
 C13 P1 C21 105.9(2) . . ?
 C21 P1 W1 119.36(18) . . ?
 C17 O6 C20 117.8(6) . . ?
 O1 C1 W1 176.6(6) . . ?
 O2 C2 W1 177.4(6) . . ?
 O3 C3 W1 178.5(7) . . ?
 O4 C4 W1 177.8(7) . . ?
 O5 C5 W1 179.2(6) . . ?
 C7 C6 H6 120.4 . . ?
 C7 C6 C11 119.1(8) . . ?
 C11 C6 H6 120.4 . . ?
 C6 C7 H7 119.4 . . ?
 C8 C7 C6 121.3(7) . . ?
 C8 C7 H7 119.4 . . ?
 C7 C8 H8 119.9 . . ?
 C7 C8 C9 120.2(8) . . ?
 C9 C8 H8 119.9 . . ?
 C8 C9 H9 120.6 . . ?
 C10 C9 C8 118.9(8) . . ?
 C10 C9 H9 120.6 . . ?
 C9 C10 P1 130.3(6) . . ?
 C9 C10 C11 121.6(6) . . ?
 C11 C10 P1 108.1(5) . . ?
 C6 C11 C10 118.9(7) . . ?
 C6 C11 C12 126.2(7) . . ?
 C10 C11 C12 114.9(5) . . ?
 C11 C12 H12 122.1 . . ?
 C13 C12 C11 115.8(5) . . ?
 C13 C12 H12 122.1 . . ?
 C12 C13 P1 108.7(4) . . ?
 C12 C13 C14 126.9(5) . . ?
 C14 C13 P1 124.3(4) . . ?
 C15 C14 C13 121.7(5) . . ?
 C15 C14 C19 116.8(5) . . ?
 C19 C14 C13 121.5(5) . . ?
 C14 C15 H15 119.2 . . ?
 C14 C15 C16 121.7(6) . . ?
 C16 C15 H15 119.2 . . ?
 C15 C16 H16 119.8 . . ?
 C17 C16 C15 120.5(6) . . ?
 C17 C16 H16 119.8 . . ?
 O6 C17 C16 126.0(6) . . ?
 O6 C17 C18 115.4(6) . . ?
 C16 C17 C18 118.6(6) . . ?
 C17 C18 H18 119.7 . . ?
 C19 C18 C17 120.6(6) . . ?
 C19 C18 H18 119.7 . . ?
 C14 C19 H19 119.1 . . ?
 C18 C19 C14 121.9(5) . . ?
 C18 C19 H19 119.1 . . ?
 O6 C20 H20A 109.5 . . ?
 O6 C20 H20B 109.5 . . ?
 O6 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C22 C21 P1 121.1(4) . . ?
 C26 C21 P1 119.7(5) . . ?
 C26 C21 C22 119.2(5) . . ?
 C21 C22 H22 120.0 . . ?
 C21 C22 C23 120.1(6) . . ?
 C23 C22 H22 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C24 C23 C22 120.0(6) . . ?
 C24 C23 H23 120.0 . . ?
 C23 C24 C27 112.8(9) . . ?
 C23 C24 C27A 125.6(8) . . ?
 C25 C24 C23 120.0(6) . . ?
 C25 C24 C27 127.2(9) . . ?
 C25 C24 C27A 114.5(8) . . ?
 C24 C25 H25 119.9 . . ?
 C24 C25 C26 120.2(7) . . ?
 C26 C25 H25 119.9 . . ?
 C21 C26 C25 120.6(7) . . ?
 C21 C26 H26 119.7 . . ?
 C25 C26 H26 119.7 . . ?
 F1 C27 F3 112(3) . . ?
 F1 C27 C24 108(2) . . ?
 F2 C27 F1 102(2) . . ?
 F2 C27 F3 106(3) . . ?
 F2 C27 C24 120(2) . . ?
 F3 C27 C24 109(2) . . ?
 F1A C27A F3A 111(2) . . ?
 F1A C27A C24 110.7(18) . . ?
 F2A C27A F1A 101.4(19) . . ?
 F2A C27A F3A 104.1(19) . . ?
 F2A C27A C24 118.0(19) . . ?
 F3A C27A C24 111(2) . . ?

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
 W1 P1 C10 C9 63.3(6) . . . . ?
 W1 P1 C10 C11 -117.0(4) . . . . ?
 W1 P1 C13 C12 115.7(3) . . . . ?
 W1 P1 C13 C14 -61.7(4) . . . . ?
 W1 P1 C21 C22 143.1(4) . . . . ?
 W1 P1 C21 C26 -38.2(6) . . . . ?
 P1 C10 C11 C6 179.2(4) . . . . ?
 P1 C10 C11 C12 -1.2(6) . . . . ?
 P1 C13 C14 C15 160.8(4) . . . . ?
 P1 C13 C14 C19 -17.9(7) . . . . ?
 P1 C21 C22 C23 179.7(5) . . . . ?
 P1 C21 C26 C25 -178.9(6) . . . . ?
 O6 C17 C18 C19 -179.0(6) . . . . ?
 C6 C7 C8 C9 1.4(13) . . . . ?
 C6 C11 C12 C13 176.9(6) . . . . ?
 C7 C6 C11 C10 2.2(9) . . . . ?
 C7 C6 C11 C12 -177.3(6) . . . . ?
 C7 C8 C9 C10 -0.2(11) . . . . ?
 C8 C9 C10 P1 179.7(5) . . . . ?
 C8 C9 C10 C11 0.0(9) . . . . ?
 C9 C10 C11 C6 -1.0(9) . . . . ?
 C9 C10 C11 C12 178.5(5) . . . . ?
 C10 P1 C13 C12 -4.8(4) . . . . ?
 C10 P1 C13 C14 177.8(4) . . . . ?
 C10 P1 C21 C22 -86.1(5) . . . . ?
 C10 P1 C21 C26 92.5(6) . . . . ?
 C10 C11 C12 C13 -2.6(7) . . . . ?
 C11 C6 C7 C8 -2.4(12) . . . . ?
 C11 C12 C13 P1 5.1(6) . . . . ?
 C11 C12 C13 C14 -177.6(5) . . . . ?
 C12 C13 C14 C15 -16.2(8) . . . . ?
 C12 C13 C14 C19 165.2(5) . . . . ?
 C13 P1 C10 C9 -176.3(6) . . . . ?
 C13 P1 C10 C11 3.4(4) . . . . ?
 C13 P1 C21 C22 10.2(5) . . . . ?
 C13 P1 C21 C26 -171.2(5) . . . . ?
 C13 C14 C15 C16 -179.0(5) . . . . ?
 C13 C14 C19 C18 179.0(6) . . . . ?
 C14 C15 C16 C17 0.6(10) . . . . ?
 C15 C14 C19 C18 0.3(9) . . . . ?
 C15 C16 C17 O6 178.9(6) . . . . ?
 C15 C16 C17 C18 -0.9(9) . . . . ?
 C16 C17 C18 C19 0.9(10) . . . . ?
 C17 C18 C19 C14 -0.6(10) . . . . ?
 C19 C14 C15 C16 -0.3(8) . . . . ?
 C20 O6 C17 C16 9.3(10) . . . . ?
 C20 O6 C17 C18 -170.9(6) . . . . ?
 C21 P1 C10 C9 -69.4(6) . . . . ?
 C21 P1 C10 C11 110.3(4) . . . . ?
 C21 P1 C13 C12 -109.5(4) . . . . ?
 C21 P1 C13 C14 73.1(5) . . . . ?
 C21 C22 C23 C24 -0.6(9) . . . . ?
 C22 C21 C26 C25 -0.2(10) . . . . ?
 C22 C23 C24 C25 -0.8(10) . . . . ?
 C22 C23 C24 C27 177.6(10) . . . . ?
 C22 C23 C24 C27A 178.6(9) . . . . ?
 C23 C24 C25 C26 1.7(11) . . . . ?
 C23 C24 C27 F1 109.7(13) . . . . ?
 C23 C24 C27 F2 -6.6(19) . . . . ?
 C23 C24 C27 F3 -128.3(13) . . . . ?
 C23 C24 C27A F1A 51.2(14) . . . . ?
 C23 C24 C27A F2A 167.3(9) . . . . ?
 C23 C24 C27A F3A -72.8(14) . . . . ?
 C24 C25 C26 C21 -1.2(11) . . . . ?
 C25 C24 C27 F1 -72.0(17) . . . . ?
 C25 C24 C27 F2 171.7(12) . . . . ?
 C25 C24 C27 F3 50.0(18) . . . . ?
 C25 C24 C27A F1A -129.3(11) . . . . ?
 C25 C24 C27A F2A -13.2(16) . . . . ?
 C25 C24 C27A F3A 106.6(12) . . . . ?
 C26 C21 C22 C23 1.1(9) . . . . ?
 C27 C24 C25 C26 -176.5(11) . . . . ?
 C27A C24 C25 C26 -177.8(9) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.250 -0.119 0.250 231.7 52.8 ?
 2 -0.250 -0.776 0.750 231.7 52.8 ?

_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  1.893
_oxdiff_exptl_absorpt_empirical_full_min  0.841
