#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:48:33 +0300 (Fri, 05 May 2023) $
#$Revision: 283364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246287.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_7246287
loop_
_publ_author_name
'Chu, Xue-Qiang'
'Cai, Song-Zhou'
'Chen, Jia-Wei'
'Yu, Zi-Lun'
'Ma, Mengtao'
'Walsh, Patrick J.'
'Shen, Zhi-Liang'
_publ_section_title
;
 Defluorophosphorylation of fluoroalkyl peroxides for the synthesis of
 highly substituted furans
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              2000
_journal_page_last               2010
_journal_paper_doi               10.1039/D2GC04512E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C36 H25 F5 O3 P2'
_chemical_formula_sum            'C36 H25 F5 O3 P2'
_chemical_formula_weight         662.50
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2023-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                89.245(4)
_cell_angle_beta                 77.498(4)
_cell_angle_gamma                62.787(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3450(6)
_cell_length_b                   12.0953(6)
_cell_length_c                   14.1162(7)
_cell_measurement_reflns_used    7374
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.1460
_cell_measurement_theta_min      2.9510
_cell_volume                     1673.55(17)
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  57.00   1.00    1.20    --  -11.43  57.00 150.00   96
  2  ω    -75.00  19.00   1.00    1.20    --  -11.43 -77.00-120.00   94
  3  ω    -19.00   7.00   1.00    1.20    --   12.05 -99.00-180.00   26
  4  ω    -83.00  17.00   1.00    1.20    --  -11.43 -57.00   0.00  100
  5  ω    -20.00   5.00   1.00    1.20    --  -11.27 -99.00-180.00   25
  6  ω    -20.00   5.00   1.00    4.00    --  -11.35 -99.00-180.00   25
  7  ω    -12.00  13.00   1.00    4.00    --  -11.35 -37.00-180.00   25
  8  ω    -12.00  13.00   1.00    8.00    --  -11.27 -37.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498565000
_diffrn_orient_matrix_UB_12      -0.0137178000
_diffrn_orient_matrix_UB_13      0.0273201000
_diffrn_orient_matrix_UB_21      -0.0239526000
_diffrn_orient_matrix_UB_22      0.0648303000
_diffrn_orient_matrix_UB_23      0.0110713000
_diffrn_orient_matrix_UB_31      -0.0466508000
_diffrn_orient_matrix_UB_32      -0.0000996000
_diffrn_orient_matrix_UB_33      0.0424981000
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14757
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60556
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0556
_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)+(0.1015P)²+0.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             5685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc04512e2.cif
_cod_data_source_block           shuang
_cod_depositor_comments
'Adding full bibliography for 7246286--7246287.cif.'
_cod_original_cell_volume        1673.56(16)
_cod_database_code               7246287
_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.
;
_reflns_odcompleteness_completeness 95.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.462
_oxdiff_exptl_absorpt_empirical_full_min 0.593
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 0.89948(6) 0.45053(6) 0.78302(5) 0.0192(2) Uani 1 1 d . . . . .
P2 P 0.59937(6) 0.76790(6) 0.78874(5) 0.0223(2) Uani 1 1 d . . . . .
F1 F 0.46339(15) 0.61273(15) 0.56390(15) 0.0416(5) Uani 1 1 d . . . . .
F2 F 0.40329(14) 0.77010(15) 0.66822(13) 0.0370(4) Uani 1 1 d . . . . .
F3 F 0.5230(2) 0.86908(19) 0.52989(18) 0.0611(6) Uani 1 1 d . . . . .
F4 F 0.38247(17) 0.82307(18) 0.48403(17) 0.0546(5) Uani 1 1 d . . . . .
F5 F 0.5981(2) 0.7065(2) 0.43003(16) 0.0719(7) Uani 1 1 d . . . . .
O1 O 0.79741(16) 0.48528(15) 0.87783(14) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.72007(16) 0.51841(16) 0.56058(14) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.54917(18) 0.88081(16) 0.73481(15) 0.0314(5) Uani 1 1 d . . . . .
C1 C 1.0257(2) 0.5015(2) 0.7793(2) 0.0218(6) Uani 1 1 d . . . . .
C2 C 1.0834(3) 0.5405(3) 0.6963(2) 0.0288(6) Uani 1 1 d . . . . .
H2 H 1.053820 0.544623 0.639241 0.035 Uiso 1 1 calc R U . . .
C3 C 1.1845(3) 0.5729(3) 0.6998(2) 0.0332(7) Uani 1 1 d . . . . .
H3 H 1.223709 0.598173 0.644723 0.040 Uiso 1 1 calc R U . . .
C4 C 1.2278(3) 0.5679(3) 0.7849(2) 0.0353(7) Uani 1 1 d . . . . .
H4 H 1.295373 0.590539 0.786882 0.042 Uiso 1 1 calc R U . . .
C5 C 1.1712(3) 0.5293(3) 0.8669(2) 0.0313(7) Uani 1 1 d . . . . .
H5 H 1.200710 0.525552 0.923955 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0701(2) 0.4961(2) 0.8637(2) 0.0257(6) Uani 1 1 d . . . . .
H6 H 1.032005 0.469961 0.918797 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9924(2) 0.2825(2) 0.7550(2) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.9150(3) 0.2201(2) 0.7584(2) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.820768 0.265240 0.768232 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9782(3) 0.0905(3) 0.7471(2) 0.0335(7) Uani 1 1 d . . . . .
H9 H 0.926503 0.048719 0.748378 0.040 Uiso 1 1 calc R U . . .
C10 C 1.1179(3) 0.0237(3) 0.7339(3) 0.0386(8) Uani 1 1 d . . . . .
H10 H 1.159931 -0.063111 0.727632 0.046 Uiso 1 1 calc R U . . .
C11 C 1.1956(3) 0.0851(3) 0.7301(2) 0.0345(7) Uani 1 1 d . . . . .
H11 H 1.289818 0.039564 0.720521 0.041 Uiso 1 1 calc R U . . .
C12 C 1.1328(2) 0.2149(2) 0.7404(2) 0.0285(6) Uani 1 1 d . . . . .
H12 H 1.185020 0.256403 0.737587 0.034 Uiso 1 1 calc R U . . .
C13 C 0.9276(2) 0.3322(2) 0.5448(2) 0.0224(6) Uani 1 1 d . . . . .
C14 C 0.8785(3) 0.2573(2) 0.5100(2) 0.0288(6) Uani 1 1 d . . . . .
H14 H 0.785084 0.284453 0.522943 0.035 Uiso 1 1 calc R U . . .
C15 C 0.9676(3) 0.1438(3) 0.4566(2) 0.0348(7) Uani 1 1 d . . . . .
H15 H 0.934302 0.094514 0.433923 0.042 Uiso 1 1 calc R U . . .
C16 C 1.1069(3) 0.1035(3) 0.4370(2) 0.0367(7) Uani 1 1 d . . . . .
H16 H 1.167079 0.026382 0.401817 0.044 Uiso 1 1 calc R U . . .
C17 C 1.1567(3) 0.1767(3) 0.4692(2) 0.0372(8) Uani 1 1 d . . . . .
H17 H 1.250191 0.149612 0.455011 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0672(2) 0.2915(2) 0.5231(2) 0.0262(6) Uani 1 1 d . . . . .
H18 H 1.101131 0.340920 0.544691 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8292(2) 0.4520(2) 0.6009(2) 0.0219(6) Uani 1 1 d . . . . .
C20 C 0.8127(2) 0.5141(2) 0.68703(19) 0.0184(5) Uani 1 1 d . . . . .
C21 C 0.6844(2) 0.6304(2) 0.6999(2) 0.0208(6) Uani 1 1 d . . . . .
C22 C 0.6343(2) 0.6244(2) 0.6220(2) 0.0235(6) Uani 1 1 d . . . . .
C23 C 0.7124(2) 0.7717(2) 0.8592(2) 0.0246(6) Uani 1 1 d . . . . .
C24 C 0.6908(3) 0.7591(2) 0.9578(2) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.624731 0.736209 0.987444 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7671(3) 0.7803(3) 1.0131(3) 0.0377(7) Uani 1 1 d . . . . .
H25 H 0.750929 0.773414 1.079810 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8670(3) 0.8116(3) 0.9686(3) 0.0405(8) Uani 1 1 d . . . . .
H26 H 0.919500 0.824346 1.005278 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8894(3) 0.8240(3) 0.8703(3) 0.0408(8) Uani 1 1 d . . . . .
H27 H 0.957261 0.844764 0.840882 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8120(3) 0.8059(2) 0.8147(2) 0.0322(7) Uani 1 1 d . . . . .
H28 H 0.826022 0.816445 0.748571 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4639(2) 0.7523(2) 0.8716(2) 0.0241(6) Uani 1 1 d . . . . .
C30 C 0.4759(2) 0.6374(2) 0.8987(2) 0.0263(6) Uani 1 1 d . . . . .
H30 H 0.556651 0.564678 0.874696 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3674(2) 0.6317(3) 0.9613(2) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.375248 0.554869 0.979483 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2472(3) 0.7397(3) 0.9969(2) 0.0324(7) Uani 1 1 d . . . . .
H32 H 0.174072 0.735178 1.038437 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2353(3) 0.8534(3) 0.9713(3) 0.0395(8) Uani 1 1 d . . . . .
H33 H 0.154592 0.925828 0.996165 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3436(3) 0.8609(3) 0.9082(2) 0.0367(8) Uani 1 1 d . . . . .
H34 H 0.335482 0.938056 0.890777 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5024(2) 0.6961(2) 0.5916(2) 0.0293(7) Uani 1 1 d . . . . .
C36 C 0.5021(3) 0.7750(3) 0.5065(3) 0.0380(8) 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'
F F 0.0171 0.0103 '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'
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 C1 114.00(11) . . ?
O1 P1 C7 110.88(11) . . ?
O1 P1 C20 109.31(11) . . ?
C1 P1 C7 105.99(11) . . ?
C1 P1 C20 109.13(12) . . ?
C20 P1 C7 107.28(12) . . ?
O3 P2 C21 108.02(12) . . ?
O3 P2 C23 110.80(12) . . ?
O3 P2 C29 113.08(11) . . ?
C23 P2 C21 111.48(11) . . ?
C23 P2 C29 107.32(13) . . ?
C29 P2 C21 106.09(11) . . ?
C22 O2 C19 106.9(2) . . ?
C2 C1 P1 124.0(2) . . ?
C6 C1 P1 116.15(19) . . ?
C6 C1 C2 119.8(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 116.73(18) . . ?
C12 C7 P1 123.2(2) . . ?
C12 C7 C8 119.7(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.0(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C19 118.6(2) . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 C19 122.4(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.2(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O2 C19 C13 113.1(2) . . ?
C20 C19 O2 110.1(2) . . ?
C20 C19 C13 136.7(2) . . ?
C19 C20 P1 127.28(19) . . ?
C19 C20 C21 106.3(2) . . ?
C21 C20 P1 124.21(19) . . ?
C20 C21 P2 133.4(2) . . ?
C22 C21 P2 121.63(18) . . ?
C22 C21 C20 104.8(2) . . ?
O2 C22 C35 111.3(2) . . ?
C21 C22 O2 111.8(2) . . ?
C21 C22 C35 136.5(2) . . ?
C24 C23 P2 121.62(19) . . ?
C24 C23 C28 119.7(3) . . ?
C28 C23 P2 118.0(2) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C30 C29 P2 122.63(19) . . ?
C34 C29 P2 117.4(2) . . ?
C34 C29 C30 120.0(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 119.5(3) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
F1 C35 C22 108.2(2) . . ?
F1 C35 C36 105.6(3) . . ?
F2 C35 F1 106.40(19) . . ?
F2 C35 C22 110.1(3) . . ?
F2 C35 C36 108.2(2) . . ?
C22 C35 C36 117.7(2) . . ?
F3 C36 C35 110.7(3) . . ?
F4 C36 F3 107.5(2) . . ?
F4 C36 C35 109.9(2) . . ?
F5 C36 F3 108.9(3) . . ?
F5 C36 F4 109.5(3) . . ?
F5 C36 C35 110.3(2) . . ?
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 1.4858(18) . ?
P1 C1 1.791(2) . ?
P1 C7 1.810(2) . ?
P1 C20 1.804(3) . ?
P2 O3 1.489(2) . ?
P2 C21 1.825(3) . ?
P2 C23 1.801(3) . ?
P2 C29 1.802(3) . ?
F1 C35 1.363(3) . ?
F2 C35 1.347(3) . ?
F3 C36 1.323(4) . ?
F4 C36 1.319(3) . ?
F5 C36 1.314(4) . ?
O2 C19 1.373(3) . ?
O2 C22 1.366(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(4) . ?
C7 C12 1.386(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(4) . ?
C13 C18 1.387(3) . ?
C13 C19 1.464(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(4) . ?
C20 C21 1.466(3) . ?
C21 C22 1.360(4) . ?
C22 C35 1.502(4) . ?
C23 C24 1.379(4) . ?
C23 C28 1.399(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(4) . ?
C29 C34 1.389(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.525(4) . ?
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 C1 C2 C3 -177.1(2) . . . . ?
P1 C1 C6 C5 177.7(2) . . . . ?
P1 C7 C8 C9 -173.8(2) . . . . ?
P1 C7 C12 C11 172.8(2) . . . . ?
P1 C20 C21 P2 22.2(3) . . . . ?
P1 C20 C21 C22 -162.00(17) . . . . ?
P2 C21 C22 O2 174.47(16) . . . . ?
P2 C21 C22 C35 -14.2(4) . . . . ?
P2 C23 C24 C25 -170.6(2) . . . . ?
P2 C23 C28 C27 172.4(2) . . . . ?
P2 C29 C30 C31 -178.9(2) . . . . ?
P2 C29 C34 C33 179.0(3) . . . . ?
F1 C35 C36 F3 172.6(2) . . . . ?
F1 C35 C36 F4 54.0(3) . . . . ?
F1 C35 C36 F5 -66.8(3) . . . . ?
F2 C35 C36 F3 59.0(3) . . . . ?
F2 C35 C36 F4 -59.6(3) . . . . ?
F2 C35 C36 F5 179.6(2) . . . . ?
O1 P1 C1 C2 -145.2(2) . . . . ?
O1 P1 C1 C6 37.4(2) . . . . ?
O1 P1 C7 C8 52.6(3) . . . . ?
O1 P1 C7 C12 -120.8(2) . . . . ?
O1 P1 C20 C19 -129.9(2) . . . . ?
O1 P1 C20 C21 30.9(2) . . . . ?
O2 C19 C20 P1 161.85(16) . . . . ?
O2 C19 C20 C21 -1.7(3) . . . . ?
O2 C22 C35 F1 41.2(3) . . . . ?
O2 C22 C35 F2 157.1(2) . . . . ?
O2 C22 C35 C36 -78.2(3) . . . . ?
O3 P2 C21 C20 135.7(2) . . . . ?
O3 P2 C21 C22 -39.6(2) . . . . ?
O3 P2 C23 C24 126.1(2) . . . . ?
O3 P2 C23 C28 -44.7(2) . . . . ?
O3 P2 C29 C30 153.1(2) . . . . ?
O3 P2 C29 C34 -26.4(3) . . . . ?
C1 P1 C7 C8 176.8(2) . . . . ?
C1 P1 C7 C12 3.4(3) . . . . ?
C1 P1 C20 C19 104.8(2) . . . . ?
C1 P1 C20 C21 -94.4(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C7 P1 C1 C2 92.5(2) . . . . ?
C7 P1 C1 C6 -84.8(2) . . . . ?
C7 P1 C20 C19 -9.6(2) . . . . ?
C7 P1 C20 C21 151.21(19) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C19 C20 P1 -13.8(4) . . . . ?
C13 C19 C20 C21 -177.4(3) . . . . ?
C14 C13 C18 C17 -1.3(4) . . . . ?
C14 C13 C19 O2 -44.2(3) . . . . ?
C14 C13 C19 C20 131.4(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C18 C13 C19 O2 134.4(3) . . . . ?
C18 C13 C19 C20 -50.1(4) . . . . ?
C19 O2 C22 C21 1.0(3) . . . . ?
C19 O2 C22 C35 -172.6(2) . . . . ?
C19 C13 C14 C15 179.8(3) . . . . ?
C19 C13 C18 C17 -179.8(3) . . . . ?
C19 C20 C21 P2 -173.61(19) . . . . ?
C19 C20 C21 C22 2.2(3) . . . . ?
C20 P1 C1 C2 -22.7(3) . . . . ?
C20 P1 C1 C6 159.93(19) . . . . ?
C20 P1 C7 C8 -66.7(2) . . . . ?
C20 P1 C7 C12 119.9(2) . . . . ?
C20 C21 C22 O2 -2.0(3) . . . . ?
C20 C21 C22 C35 169.3(3) . . . . ?
C21 P2 C23 C24 -113.5(2) . . . . ?
C21 P2 C23 C28 75.6(2) . . . . ?
C21 P2 C29 C30 34.9(3) . . . . ?
C21 P2 C29 C34 -144.6(2) . . . . ?
C21 C22 C35 F1 -130.1(3) . . . . ?
C21 C22 C35 F2 -14.2(4) . . . . ?
C21 C22 C35 C36 110.4(4) . . . . ?
C22 O2 C19 C13 177.29(19) . . . . ?
C22 O2 C19 C20 0.6(3) . . . . ?
C22 C35 C36 F3 -66.6(3) . . . . ?
C22 C35 C36 F4 174.8(2) . . . . ?
C22 C35 C36 F5 54.0(4) . . . . ?
C23 P2 C21 C20 13.7(3) . . . . ?
C23 P2 C21 C22 -161.6(2) . . . . ?
C23 P2 C29 C30 -84.4(3) . . . . ?
C23 P2 C29 C34 96.1(3) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C23 C28 C27 1.4(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C23 -1.6(4) . . . . ?
C28 C23 C24 C25 0.1(4) . . . . ?
C29 P2 C21 C20 -102.8(2) . . . . ?
C29 P2 C21 C22 81.9(2) . . . . ?
C29 P2 C23 C24 2.2(2) . . . . ?
C29 P2 C23 C28 -168.6(2) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C29 C34 C33 -0.6(5) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
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 0.500 1.000 0.000 242.2 52.6 ?
