#------------------------------------------------------------------------------
#$Date: 2026-03-04 04:03:29 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304728 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576752.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_1576752
loop_
_publ_author_name
'Qi, Jun-Chao'
'Chen, Xiao-Gang'
'Wang, Zhen-Yu'
'Tang, Yuan-Yuan'
'Song, Xian-Jiang'
'Qin, Yan'
'Lv, Hui-Peng'
'Xiong, Ren-Gen'
'Liao, Wei-Qiang'
_publ_section_title
;
 Organic-inorganic perovskite ferroelectric catalytic selective alkyne
 coupling under ultrasound sonication.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1792
_journal_page_last               1800
_journal_paper_doi               10.1039/d5sc07784b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C18 H8 F6'
_chemical_formula_sum            'C18 H8 F6'
_chemical_formula_weight         338.24
_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
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                67.196(5)
_cell_angle_beta                 86.035(3)
_cell_angle_gamma                78.018(5)
_cell_formula_units_Z            3
_cell_length_a                   7.7000(3)
_cell_length_b                   12.7133(10)
_cell_length_c                   12.8164(5)
_cell_measurement_reflns_used    4914
_cell_measurement_temperature    299.74(10)
_cell_measurement_theta_max      71.5650
_cell_measurement_theta_min      3.7310
_cell_volume                     1131.27(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.74(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  99.00   0.50    0.07    --   74.97-125.00 150.00  112
  2  ω     38.00  93.00   0.50    0.07    --   74.97-125.00  60.00  110
  3  ω     39.00  72.00   0.50    0.07    --   60.40-125.00   0.00   66
  4  ω     53.00  99.00   0.50    0.07    --   74.97-125.00   0.00   92
  5  ω     64.00  92.00   0.50    0.07    --   79.83-108.00  -1.94   56
  6  ω     52.00  78.00   0.50    0.07    --   75.32-125.00 -30.00   52
  7  ω     33.00  99.00   0.50    0.07    --   74.97-125.00-120.00  132
  8  ω     58.00 106.00   0.50    0.07    --   75.32  15.00  30.00   96
  9  ω     58.00 102.00   0.50    0.07    --   75.32  15.00 -90.00   88
 10  ω   -106.00 -44.00   0.50    0.07    --  -60.77 -15.00 -90.00  124
 11  ω    -89.00 -64.00   0.50    0.07    --  -60.77 -15.00-120.00   50
 12  ω   -104.00 -52.00   0.50    0.07    --  -60.77 -15.00-150.00  104
 13  ω   -115.00 -56.00   0.50    0.07    --  -73.82 -15.00-120.00  118
 14  ω   -103.00 -66.00   0.50    0.07    --  -60.77 -15.00 -30.00   74
 15  ω   -103.00 -50.00   0.50    0.07    --  -60.77 -15.00 120.00  106
 16  ω    -83.00 -43.00   0.50    0.07    --  -60.77 -15.00 150.00   80
 17  ω   -119.00 -57.00   0.50    0.07    --  -73.82 -15.00  90.00  124
 18  ω   -119.00 -61.00   0.50    0.07    --  -75.45 -15.00  30.00  116
 19  ω   -118.00 -61.00   0.50    0.07    --  -75.45 -15.00 -30.00  114
 20  ω   -114.00 -64.00   0.50    0.07    --  -75.45 -15.00-180.00  100
 21  ω    -97.00 -59.00   0.50    0.07    --  -78.89 116.00  27.58   76
 22  ω    -66.00 -40.00   0.50    0.07    --  -78.89 121.00 -59.61   52
 23  ω    -73.00 -22.00   0.50    0.07    --  -60.77 125.00   0.00  102
 24  ω    -76.00 -51.00   0.50    0.07    --  -78.89 121.00  18.12   50
 25  ω    -60.00 -23.00   0.50    0.07    --  -60.77 125.00  60.00   74
 26  ω    -62.00 -37.00   0.50    0.07    --  -78.89 118.00  42.31   50
 27  ω    -97.00 -46.00   0.50    0.07    --  -78.89 118.00  94.58  102
 28  ω    -98.00 -73.00   0.50    0.07    --  -78.89 120.00 139.04   50
 29  ω    -70.00 -39.00   0.50    0.07    --  -60.77 125.00 120.00   62
 30  ω    -62.00 -36.00   0.50    0.07    --  -78.00 121.00 116.35   52
 31  ω    -97.00 -71.00   0.50    0.07    --  -78.89 117.00 -32.21   52
 32  ω    -96.00 -37.00   0.50    0.07    --  -78.89 116.00-125.14  118
 33  ω    -97.00 -40.00   0.50    0.07    --  -78.89 117.00-165.89  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0954442000
_diffrn_orient_matrix_UB_12      -0.0465110000
_diffrn_orient_matrix_UB_13      0.1135561000
_diffrn_orient_matrix_UB_21      0.0750953000
_diffrn_orient_matrix_UB_22      -0.1257203000
_diffrn_orient_matrix_UB_23      0.0099825000
_diffrn_orient_matrix_UB_31      0.1645893000
_diffrn_orient_matrix_UB_32      -0.0023680000
_diffrn_orient_matrix_UB_33      0.0633310000
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13819
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.624
_diffrn_reflns_theta_min         3.742
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
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    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0731
_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)+(0.1233P)²+0.2002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             4359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2h
_cod_database_code               1576752
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H F'
_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.
;
_diffrn_oxdiff_digest_hkl
;
43a64cd4dc2ec0d1ec3375c2282836709a5157
;
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F3-C1 \\sim F3A-C1
 with sigma of 0.02
 F2A-C1 \\sim F2-C1
 with sigma of 0.02
 F1-C1 \\sim F1A-C1
 with sigma of 0.02
 F7-C27 \\sim F7A-C27
 with sigma of 0.02
 F9-C27 \\sim F9A-C27
 with sigma of 0.02
 F8A-C27 \\sim F8-C27
 with sigma of 0.02
 F5-C18 \\sim F5A-C18
 with sigma of 0.02
 F4-C18 \\sim F4A-C18
 with sigma of 0.02
 F6-C18 \\sim F6A-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F8A)=Sof(F9A)=Sof(F7A)=1-FVAR(2)
 Sof(F7)=Sof(F9)=Sof(F8)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C22(H22), C23(H23), C3(H3), C13(H13), C15(H15), C16(H16),
 C12(H12), C4(H4), C25(H25), C26(H26)
5.b Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C12)
;
_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 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.462
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
F4 F 1.0619(4) 0.8426(5) 0.0065(3) 0.1371(13) Uani 0.764(5) 1 d D U P A 1
F7 F 1.4451(4) 0.4954(5) 0.1670(3) 0.1330(13) Uani 0.724(5) 1 d D U P B 1
F9 F 1.2801(5) 0.5847(4) 0.0224(3) 0.1456(18) Uani 0.724(5) 1 d D U P B 1
C21 C 0.8474(3) 0.5100(2) 0.3308(2) 0.0749(7) Uani 1 1 d . U . . .
C24 C 1.1392(3) 0.5037(3) 0.1935(2) 0.0786(7) Uani 1 1 d . U . . .
F5 F 0.8724(5) 0.9443(4) -0.1231(3) 0.1530(17) Uani 0.764(5) 1 d D U P A 1
C2 C -0.5149(3) 0.8397(2) 0.6583(2) 0.0767(7) Uani 1 1 d . U . . .
C5 C -0.2023(3) 0.8149(2) 0.5427(2) 0.0781(7) Uani 1 1 d . U . . .
C1 C -0.6822(4) 0.8510(3) 0.7225(3) 0.0912(8) Uani 1 1 d D U . . .
F8 F 1.3313(5) 0.4009(3) 0.0995(4) 0.1348(13) Uani 0.724(5) 1 d D U P B 1
C6 C -0.3327(4) 0.7550(3) 0.5420(2) 0.0875(8) Uani 1 1 d . U . . .
H6 H -0.314776 0.705786 0.502598 0.105 Uiso 1 1 calc R U . . .
F6 F 0.9333(5) 0.7623(4) -0.0718(4) 0.1416(13) Uani 0.764(5) 1 d D U P A 1
C19 C 0.5716(3) 0.5032(2) 0.4646(2) 0.0799(7) Uani 1 1 d . U . . .
C9 C 0.0849(4) 0.8034(3) 0.4208(2) 0.0840(7) Uani 1 1 d . U . . .
C7 C -0.4888(4) 0.7676(3) 0.5991(2) 0.0849(8) Uani 1 1 d . U . . .
H7 H -0.576290 0.727575 0.597668 0.102 Uiso 1 1 calc R U . . .
C10 C 0.2283(4) 0.8046(3) 0.3510(2) 0.0865(8) Uani 1 1 d . U . . .
C27 C 1.2962(4) 0.4996(4) 0.1184(3) 0.1008(9) Uani 1 1 d D U . . .
C11 C 0.3507(4) 0.8088(3) 0.2873(2) 0.0870(8) Uani 1 1 d . U . . .
C22 C 0.9911(4) 0.5557(3) 0.3412(2) 0.0886(8) Uani 1 1 d . U . . .
H22 H 0.989134 0.588602 0.394774 0.106 Uiso 1 1 calc R U . . .
C23 C 1.1364(4) 0.5527(3) 0.2729(2) 0.0906(8) Uani 1 1 d . U . . .
H23 H 1.232255 0.583484 0.280147 0.109 Uiso 1 1 calc R U . . .
C8 C -0.0426(4) 0.8053(3) 0.4791(2) 0.0864(8) Uani 1 1 d . U . . .
C20 C 0.6969(3) 0.5085(2) 0.4034(2) 0.0817(7) Uani 1 1 d . U . . .
C18 C 0.9059(4) 0.8481(4) -0.0343(3) 0.1046(9) Uani 1 1 d D U . . .
C3 C -0.3859(4) 0.8991(3) 0.6599(3) 0.0903(8) Uani 1 1 d . U . . .
H3 H -0.404028 0.947668 0.699944 0.108 Uiso 1 1 calc R U . . .
F1 F -0.7765(6) 0.7715(4) 0.7388(6) 0.1250(15) Uani 0.580(4) 1 d D U P C 1
C13 C 0.7845(2) 0.8545(2) 0.14887(16) 0.0952(9) Uani 1 1 d G U . . .
H13 H 0.889440 0.872964 0.161964 0.114 Uiso 1 1 calc R U . . .
C14 C 0.7632(2) 0.83634(19) 0.05069(14) 0.0822(7) Uani 1 1 d G U . . .
C15 C 0.6063(3) 0.8087(2) 0.03112(15) 0.1172(11) Uani 1 1 d G U . . .
H15 H 0.592104 0.796561 -0.034567 0.141 Uiso 1 1 calc R U . . .
C16 C 0.4707(2) 0.7992(2) 0.10972(18) 0.1160(11) Uani 1 1 d G U . . .
H16 H 0.365785 0.780666 0.096623 0.139 Uiso 1 1 calc R U . . .
C17 C 0.4920(2) 0.81729(19) 0.20789(15) 0.0804(7) Uani 1 1 d G U . . .
C12 C 0.6489(2) 0.8449(2) 0.22747(14) 0.0948(9) Uani 1 1 d G U . . .
H12 H 0.663117 0.857069 0.293156 0.114 Uiso 1 1 calc R U . . .
C4 C -0.2293(4) 0.8871(3) 0.6024(3) 0.0926(8) Uani 1 1 d . U . . .
H4 H -0.142203 0.927475 0.603888 0.111 Uiso 1 1 calc R U . . .
C25 C 0.9983(4) 0.4589(3) 0.1821(3) 0.0943(9) Uani 1 1 d . U . . .
H25 H 1.001111 0.425817 0.128662 0.113 Uiso 1 1 calc R U . . .
C26 C 0.8522(4) 0.4626(3) 0.2497(3) 0.0931(8) Uani 1 1 d . U . . .
H26 H 0.755962 0.433031 0.240744 0.112 Uiso 1 1 calc R U . . .
F2 F -0.6520(5) 0.8461(6) 0.8265(4) 0.1293(15) Uani 0.580(4) 1 d D U P C 1
F3 F -0.7895(6) 0.9508(4) 0.6770(5) 0.1349(19) Uani 0.580(4) 1 d D U P C 1
F1A F -0.6891(9) 0.7629(6) 0.8116(6) 0.131(2) Uani 0.420(4) 1 d D U P C 2
F2A F -0.7136(9) 0.9414(7) 0.7479(8) 0.1251(19) Uani 0.420(4) 1 d D U P C 2
F3A F -0.8209(6) 0.8680(9) 0.6576(6) 0.1321(19) Uani 0.420(4) 1 d D U P C 2
F8A F 1.4180(14) 0.4152(11) 0.1550(10) 0.139(3) Uani 0.276(5) 1 d D U P B 2
F9A F 1.2553(13) 0.5107(13) 0.0179(8) 0.124(3) Uani 0.276(5) 1 d D U P B 2
F7A F 1.3831(13) 0.5881(10) 0.0997(10) 0.134(3) Uani 0.276(5) 1 d D U P B 2
F4A F 0.9637(18) 0.9458(11) -0.0610(12) 0.136(3) Uani 0.236(5) 1 d D U P A 2
F5A F 0.8585(16) 0.8511(16) -0.1297(9) 0.135(3) Uani 0.236(5) 1 d D U P A 2
F6A F 1.0437(16) 0.7693(13) 0.0003(12) 0.143(3) Uani 0.236(5) 1 d D U P A 2
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'
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
C22 C21 C20 121.6(2) . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 C20 119.6(2) . . ?
C23 C24 C27 120.5(3) . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 C27 119.2(3) . . ?
C7 C2 C1 119.8(2) . . ?
C7 C2 C3 120.0(2) . . ?
C3 C2 C1 120.2(3) . . ?
C6 C5 C8 120.4(3) . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 C8 120.2(3) . . ?
F1 C1 C2 115.4(3) . . ?
F1 C1 F2 105.1(4) . . ?
F2 C1 C2 112.3(3) . . ?
F3 C1 C2 113.7(3) . . ?
F3 C1 F1 106.2(4) . . ?
F3 C1 F2 103.0(4) . . ?
F1A C1 C2 113.4(4) . . ?
F1A C1 F2A 108.5(6) . . ?
F1A C1 F3A 107.9(6) . . ?
F2A C1 C2 113.8(3) . . ?
F2A C1 F3A 103.0(5) . . ?
F3A C1 C2 109.7(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C20 C19 C19 179.6(5) . 2_666 ?
C8 C9 C10 178.0(3) . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C11 C10 C9 177.9(3) . . ?
F7 C27 C24 112.1(3) . . ?
F7 C27 F8 102.5(4) . . ?
F9 C27 F7 108.0(4) . . ?
F9 C27 C24 113.9(3) . . ?
F9 C27 F8 107.8(4) . . ?
F8 C27 C24 111.8(3) . . ?
F8A C27 C24 116.8(5) . . ?
F8A C27 F9A 107.9(9) . . ?
F8A C27 F7A 100.8(8) . . ?
F9A C27 C24 113.6(5) . . ?
F9A C27 F7A 104.0(7) . . ?
F7A C27 C24 112.4(4) . . ?
C10 C11 C17 177.7(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C9 C8 C5 175.9(3) . . ?
C19 C20 C21 177.7(3) . . ?
F4 C18 F6 104.5(4) . . ?
F4 C18 C14 113.2(3) . . ?
F5 C18 F4 107.2(4) . . ?
F5 C18 F6 106.3(4) . . ?
F5 C18 C14 113.3(3) . . ?
F6 C18 C14 111.8(3) . . ?
F4A C18 C14 112.3(5) . . ?
F5A C18 C14 114.3(5) . . ?
F5A C18 F4A 104.1(9) . . ?
F5A C18 F6A 108.0(10) . . ?
F6A C18 C14 113.2(6) . . ?
F6A C18 F4A 104.1(9) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C18 120.35(19) . . ?
C13 C14 C15 120.0 . . ?
C15 C14 C18 119.64(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C11 119.44(17) . . ?
C16 C17 C12 120.0 . . ?
C12 C17 C11 120.55(17) . . ?
C13 C12 H12 120.0 . . ?
C17 C12 C13 120.0 . . ?
C17 C12 H12 120.0 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
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
F4 C18 1.322(5) . ?
F7 C27 1.324(5) . ?
F9 C27 1.279(5) . ?
C21 C22 1.389(4) . ?
C21 C20 1.434(3) . ?
C21 C26 1.384(4) . ?
C24 C27 1.497(3) . ?
C24 C23 1.380(4) . ?
C24 C25 1.366(4) . ?
F5 C18 1.299(5) . ?
C2 C1 1.492(4) . ?
C2 C7 1.378(4) . ?
C2 C3 1.372(4) . ?
C5 C6 1.383(4) . ?
C5 C8 1.438(3) . ?
C5 C4 1.384(4) . ?
C1 F1 1.309(5) . ?
C1 F2 1.344(5) . ?
C1 F3 1.300(5) . ?
C1 F1A 1.259(6) . ?
C1 F2A 1.285(6) . ?
C1 F3A 1.329(6) . ?
F8 C27 1.339(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
F6 C18 1.328(5) . ?
C19 C19 1.374(5) 2_666 ?
C19 C20 1.196(3) . ?
C9 C10 1.371(4) . ?
C9 C8 1.194(3) . ?
C7 H7 0.9300 . ?
C10 C11 1.200(4) . ?
C27 F8A 1.226(9) . ?
C27 F9A 1.295(9) . ?
C27 F7A 1.362(9) . ?
C11 C17 1.428(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9300 . ?
C18 C14 1.481(3) . ?
C18 F4A 1.319(11) . ?
C18 F5A 1.284(10) . ?
C18 F6A 1.267(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 C12 1.3900 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
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
F4 C18 C14 C13 18.4(5) . . . . ?
F4 C18 C14 C15 -162.5(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C24 C25 C26 C21 -1.0(5) . . . . ?
F5 C18 C14 C13 -103.9(4) . . . . ?
F5 C18 C14 C15 75.2(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C1 C2 C7 C6 -178.5(3) . . . . ?
C1 C2 C3 C4 178.7(3) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
F6 C18 C14 C13 136.0(4) . . . . ?
F6 C18 C14 C15 -44.9(4) . . . . ?
C7 C2 C1 F1 14.7(6) . . . . ?
C7 C2 C1 F2 135.1(5) . . . . ?
C7 C2 C1 F3 -108.4(5) . . . . ?
C7 C2 C1 F1A 73.3(7) . . . . ?
C7 C2 C1 F2A -162.1(6) . . . . ?
C7 C2 C1 F3A -47.4(6) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C27 C24 C23 C22 -179.9(3) . . . . ?
C27 C24 C25 C26 -179.5(3) . . . . ?
C11 C17 C12 C13 -179.2(2) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C23 C24 C27 F7 28.5(5) . . . . ?
C23 C24 C27 F9 -94.6(5) . . . . ?
C23 C24 C27 F8 142.9(4) . . . . ?
C23 C24 C27 F8A 87.5(11) . . . . ?
C23 C24 C27 F9A -146.0(8) . . . . ?
C23 C24 C27 F7A -28.3(8) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C8 C5 C6 C7 -177.4(3) . . . . ?
C8 C5 C4 C3 177.7(3) . . . . ?
C20 C21 C22 C23 177.9(3) . . . . ?
C20 C21 C26 C25 -177.4(3) . . . . ?
C18 C14 C15 C16 -179.1(2) . . . . ?
C3 C2 C1 F1 -164.0(5) . . . . ?
C3 C2 C1 F2 -43.6(5) . . . . ?
C3 C2 C1 F3 72.8(6) . . . . ?
C3 C2 C1 F1A -105.5(7) . . . . ?
C3 C2 C1 F2A 19.1(7) . . . . ?
C3 C2 C1 F3A 133.9(6) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C11 179.2(2) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C16 C17 C12 C13 0.0 . . . . ?
C12 C13 C14 C18 179.0(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C25 C24 C27 F7 -151.8(4) . . . . ?
C25 C24 C27 F9 85.2(6) . . . . ?
C25 C24 C27 F8 -37.3(5) . . . . ?
C25 C24 C27 F8A -92.8(11) . . . . ?
C25 C24 C27 F9A 33.8(9) . . . . ?
C25 C24 C27 F7A 151.5(7) . . . . ?
C25 C24 C23 C22 0.3(5) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?
F4A C18 C14 C13 -49.3(9) . . . . ?
F4A C18 C14 C15 129.8(9) . . . . ?
F5A C18 C14 C13 -167.5(9) . . . . ?
F5A C18 C14 C15 11.5(10) . . . . ?
F6A C18 C14 C13 68.3(11) . . . . ?
F6A C18 C14 C15 -112.7(11) . . . . ?
