#------------------------------------------------------------------------------
#$Date: 2026-05-29 03:50:58 +0100 (Fri, 29 May 2026) $
#$Revision: 306119 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064422.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_7064422
loop_
_publ_author_name
'Zhang, Mengqi'
'Yan, Pengze'
'LI, Dan'
'Miao, Jin-Ling'
'Liu, Guang-Ning'
'Jiang, Xuchuan'
'Nie, Yong'
_publ_section_title
;
 Synthesis, Photoluminescence and Stimuli-Responsive Properties of
 Multifluorinated Tetraphenylethylene-based Dialdehydes
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D6NJ01486K
_journal_year                    2026
_chemical_formula_moiety         'C28 H18 F2 O2'
_chemical_formula_sum            'C28 H18 F2 O2'
_chemical_formula_weight         424.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2026-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.447(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4743(5)
_cell_length_b                   8.9297(6)
_cell_length_c                   22.8106(14)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      25.405
_cell_measurement_theta_min      2.451
_cell_volume                     2123.9(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.451
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.8918.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0059(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0554
_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/[\s^2^(Fo^2^)+(0.0592P)^2^+0.8140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2912
_reflns_number_total             4869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj01486k2.cif
_cod_data_source_block           mo_20240523_wqangz_210861_ypz29_0m
_cod_database_code               7064422
_shelx_shelxl_version_number     2014/7
_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   0.991
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(H24)=Sof(F3)=1-FVAR(1)
 Sof(F2)=Sof(H27)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28)
;
_shelx_res_file
;
    mo_20240523_wqangz_210861_ypz29_0m.res created by SHELXL-2014/7

TITL mo_2024052P -1angz_2108R = 0.11_ New: P21/c
CELL 0.71073 10.4743 8.9297 22.8106 90 95.447 90
ZERR 4 0.0005 0.0006 0.0014 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H F O
UNIT 112 72 8 8

L.S. 30
PLAN  5
SIZE 0.1 0.13 0.25
TEMP -50
CONF
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\mo_20240523_WQANGZ_210861_YPZ29_0m.hkl">
REM </olex2.extras>

WGHT    0.059200    0.814000
EXTI    0.005915
FVAR       0.62046   0.57541
F1    3    1.037963    0.811255    0.039602    11.00000    0.06333    0.08500 =
         0.07344    0.00414    0.02376   -0.02697
PART 1
F2    3    0.452273    0.710272   -0.059787    21.00000    0.05985    0.07947 =
         0.03009   -0.00496   -0.00835    0.01946
PART 0
O1    4    1.221905    0.417601    0.053240    11.00000    0.04822    0.14584 =
         0.07625   -0.02266    0.01043    0.02608
O2    4    0.260005    0.916278   -0.072252    11.00000    0.06260    0.08139 =
         0.04600    0.01233   -0.00872    0.01404
C1    1    0.866540    0.666918    0.243386    11.00000    0.03125    0.04538 =
         0.03931   -0.00007    0.00369    0.00027
AFIX  43
H1    2    0.867796    0.750337    0.218312    11.00000   -1.20000
AFIX   0
C2    1    0.964802    0.646949    0.287339    11.00000    0.03014    0.05979 =
         0.05155   -0.01099   -0.00280    0.00073
AFIX  43
H2    2    1.031821    0.717155    0.292337    11.00000   -1.20000
AFIX   0
C3    1    0.964908    0.523900    0.324048    11.00000    0.03672    0.07200 =
         0.04501    0.00134   -0.01057    0.01106
AFIX  43
H3    2    1.031599    0.510622    0.354190    11.00000   -1.20000
AFIX   0
C4    1    0.867055    0.420784    0.316353    11.00000    0.05039    0.05710 =
         0.04713    0.01118   -0.00470    0.01096
AFIX  43
H4    2    0.868390    0.335527    0.340575    11.00000   -1.20000
AFIX   0
C5    1    0.766616    0.442022    0.273093    11.00000    0.03619    0.04333 =
         0.04054    0.00405   -0.00114    0.00142
AFIX  43
H5    2    0.698754    0.372786    0.268997    11.00000   -1.20000
AFIX   0
C6    1    0.765521    0.565458    0.235574    11.00000    0.02576    0.03900 =
         0.03229   -0.00071    0.00207    0.00321
C7    1    0.654346    0.595874    0.191078    11.00000    0.02551    0.03440 =
         0.03424    0.00092    0.00199    0.00110
C8    1    0.526530    0.582840    0.213783    11.00000    0.02828    0.03775 =
         0.03795    0.00864    0.00352    0.00396
C9    1    0.507471    0.632830    0.270257    11.00000    0.03971    0.04568 =
         0.04503    0.00828    0.00973    0.00862
AFIX  43
H9    2    0.575077    0.679718    0.293359    11.00000   -1.20000
AFIX   0
C10   1    0.390540    0.614272    0.292618    11.00000    0.05684    0.05612 =
         0.06428    0.01759    0.03094    0.01915
AFIX  43
H10   2    0.378712    0.649616    0.330540    11.00000   -1.20000
AFIX   0
C11   1    0.291489    0.544324    0.259606    11.00000    0.03911    0.05849 =
         0.09806    0.02567    0.03262    0.01142
AFIX  43
H11   2    0.212172    0.531273    0.275057    11.00000   -1.20000
AFIX   0
C12   1    0.308251    0.493168    0.203776    11.00000    0.02853    0.06059 =
         0.08970    0.02156   -0.00035   -0.00520
AFIX  43
H12   2    0.240348    0.444912    0.181377    11.00000   -1.20000
AFIX   0
C13   1    0.424926    0.512609    0.180508    11.00000    0.03041    0.05155 =
         0.05059    0.01004   -0.00060   -0.00157
AFIX  43
H13   2    0.435500    0.478425    0.142294    11.00000   -1.20000
AFIX   0
C14   1    0.671657    0.634644    0.134825    11.00000    0.02611    0.03550 =
         0.03263   -0.00083    0.00078   -0.00049
C15   1    0.797853    0.608632    0.111007    11.00000    0.02706    0.04429 =
         0.02738    0.00136    0.00012    0.00118
C16   1    0.853678    0.466247    0.114338    11.00000    0.03679    0.04666 =
         0.03903    0.00236    0.00721    0.00645
AFIX  43
H16   2    0.810434    0.386418    0.130642    11.00000   -1.20000
AFIX   0
C17   1    0.971923    0.442036    0.093842    11.00000    0.03920    0.05803 =
         0.04022   -0.00238    0.00418    0.01143
AFIX  43
H17   2    1.008576    0.345912    0.096642    11.00000   -1.20000
AFIX   0
C18   1    1.037226    0.557610    0.069206    11.00000    0.02786    0.07146 =
         0.03304   -0.00715    0.00263   -0.00216
C19   1    1.165645    0.533176    0.048267    11.00000    0.03536    0.10904 =
         0.04785   -0.01954    0.00451    0.00200
AFIX  43
H19   2    1.204510    0.613474    0.030100    11.00000   -1.20000
AFIX   0
C20   1    0.977702    0.695923    0.064578    11.00000    0.03531    0.06198 =
         0.03557   -0.00389    0.00352   -0.01594
C21   1    0.861060    0.723772    0.084595    11.00000    0.03496    0.04594 =
         0.03421    0.00035    0.00103   -0.00280
AFIX  43
H21   2    0.824039    0.819553    0.080557    11.00000   -1.20000
AFIX   0
C22   1    0.571145    0.708736    0.094415    11.00000    0.02588    0.03669 =
         0.03379    0.00284    0.00215   -0.00140
C23   1    0.555947    0.674486    0.034197    11.00000    0.03197    0.04142 =
         0.03547   -0.00156    0.00261    0.00547
AFIX  43
H23   2    0.608421    0.601600    0.018914    11.00000   -1.20000
AFIX   0
C24   1    0.464994    0.746796   -0.002394    11.00000    0.03445    0.05056 =
         0.03055    0.00146    0.00227    0.00065
PART 2
AFIX  43
H24   2    0.454756    0.719932   -0.042409   -21.00000   -1.20000
AFIX   0
PART 0
C25   1    0.386996    0.858650    0.017341    11.00000    0.03211    0.04227 =
         0.03804    0.00897    0.00234    0.00119
C26   1    0.288801    0.939472   -0.020677    11.00000    0.04420    0.05808 =
         0.04592    0.01268    0.00379    0.01260
AFIX  43
H26   2    0.244392    1.016348   -0.003109    11.00000   -1.20000
AFIX   0
C27   1    0.406147    0.894307    0.077175    11.00000    0.03991    0.03830 =
         0.04233    0.00314    0.00808    0.00706
PART 1
AFIX  43
H27   2    0.356515    0.970818    0.091933    21.00000   -1.20000
AFIX   0
PART 0
C28   1    0.494884    0.821535    0.115158    11.00000    0.03869    0.04156 =
         0.03295    0.00048    0.00130    0.00512
AFIX  43
H28   2    0.504323    0.847733    0.155247    11.00000   -1.20000
AFIX   0
PART 2
F3    3    0.341978    1.009073    0.097231   -21.00000    0.07794    0.06428 =
         0.05293    0.00166    0.00753    0.04144
HKLF 4

REM  mo_2024052P -1angz_2108R = 0.11_ New: P21/c
REM R1 =  0.0554 for    2912 Fo > 4sig(Fo)  and  0.1001 for all    4869 data
REM    300 parameters refined using      0 restraints

END

WGHT      0.0592      0.8140

REM Highest difference peak  0.606,  deepest hole -0.282,  1-sigma level  0.048
Q1    1   1.0072  0.2841  0.0891  11.00000  0.05    0.61
Q2    1   0.8399  0.3608  0.3631  11.00000  0.05    0.20
Q3    1   0.6595  0.5665  0.1514  11.00000  0.05    0.18
Q4    1   0.7332  0.6106  0.1223  11.00000  0.05    0.16
Q5    1   0.8403  0.5565  0.1299  11.00000  0.05    0.16
;
_shelx_res_checksum              27276
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
F1 F 1.03796(16) 0.8113(2) 0.03960(8) 0.0728(5) Uani 1 1 d . . . . .
F2 F 0.4523(3) 0.7103(3) -0.05979(10) 0.0573(10) Uani 0.575(4) 1 d . . P A 1
O1 O 1.2219(2) 0.4176(4) 0.05324(10) 0.0898(8) Uani 1 1 d . . . . .
O2 O 0.26000(19) 0.9163(2) -0.07225(8) 0.0642(6) Uani 1 1 d . . . . .
C1 C 0.8665(2) 0.6669(3) 0.24339(10) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.8678 0.7503 0.2183 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9648(2) 0.6469(3) 0.28734(11) 0.0476(6) Uani 1 1 d . . . . .
H2 H 1.0318 0.7172 0.2923 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9649(2) 0.5239(3) 0.32405(11) 0.0522(7) Uani 1 1 d . . . . .
H3 H 1.0316 0.5106 0.3542 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8671(3) 0.4208(3) 0.31635(11) 0.0521(7) Uani 1 1 d . . . . .
H4 H 0.8684 0.3355 0.3406 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7666(2) 0.4420(3) 0.27309(10) 0.0403(5) Uani 1 1 d . . . . .
H5 H 0.6988 0.3728 0.2690 0.048 Uiso 1 1 calc R U . . .
C6 C 0.76552(19) 0.5655(3) 0.23557(9) 0.0324(5) Uani 1 1 d . . . . .
C7 C 0.65435(19) 0.5959(2) 0.19108(9) 0.0314(5) Uani 1 1 d . . . . .
C8 C 0.5265(2) 0.5828(3) 0.21378(10) 0.0346(5) Uani 1 1 d . . . . .
C9 C 0.5075(2) 0.6328(3) 0.27026(10) 0.0431(6) Uani 1 1 d . . . . .
H9 H 0.5751 0.6797 0.2934 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3905(3) 0.6143(3) 0.29262(13) 0.0575(8) Uani 1 1 d . . . . .
H10 H 0.3787 0.6496 0.3305 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2915(3) 0.5443(3) 0.25961(16) 0.0636(9) Uani 1 1 d . . . . .
H11 H 0.2122 0.5313 0.2751 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3083(2) 0.4932(3) 0.20378(15) 0.0600(8) Uani 1 1 d . . . . .
H12 H 0.2403 0.4449 0.1814 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4249(2) 0.5126(3) 0.18051(11) 0.0445(6) Uani 1 1 d . . . . .
H13 H 0.4355 0.4784 0.1423 0.053 Uiso 1 1 calc R U . . .
C14 C 0.67166(19) 0.6346(2) 0.13483(9) 0.0315(5) Uani 1 1 d . . . . .
C15 C 0.7979(2) 0.6086(3) 0.11101(9) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.8537(2) 0.4662(3) 0.11434(10) 0.0406(6) Uani 1 1 d . . . . .
H16 H 0.8104 0.3864 0.1306 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9719(2) 0.4420(3) 0.09384(10) 0.0458(6) Uani 1 1 d . . . . .
H17 H 1.0086 0.3459 0.0966 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0372(2) 0.5576(3) 0.06921(10) 0.0441(6) Uani 1 1 d . . . . .
C19 C 1.1656(3) 0.5332(5) 0.04827(12) 0.0640(9) Uani 1 1 d . . . . .
H19 H 1.2045 0.6135 0.0301 0.077 Uiso 1 1 calc R U . . .
C20 C 0.9777(2) 0.6959(3) 0.06458(10) 0.0443(6) Uani 1 1 d . . . . .
C21 C 0.8611(2) 0.7238(3) 0.08459(9) 0.0385(5) Uani 1 1 d . . . . .
H21 H 0.8240 0.8196 0.0806 0.046 Uiso 1 1 calc R U . . .
C22 C 0.57115(19) 0.7087(2) 0.09441(9) 0.0322(5) Uani 1 1 d . . . . .
C23 C 0.5559(2) 0.6745(3) 0.03420(9) 0.0363(5) Uani 1 1 d . . . . .
H23 H 0.6084 0.6016 0.0189 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4650(2) 0.7468(3) -0.00239(9) 0.0386(5) Uani 1 1 d . . . . .
H24 H 0.4548 0.7199 -0.0424 0.046 Uiso 0.425(4) 1 calc R U P A 2
C25 C 0.3870(2) 0.8587(3) 0.01734(10) 0.0375(5) Uani 1 1 d . . . . .
C26 C 0.2888(2) 0.9395(3) -0.02068(11) 0.0494(6) Uani 1 1 d . . . . .
H26 H 0.2444 1.0163 -0.0031 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4061(2) 0.8943(3) 0.07717(10) 0.0399(5) Uani 1 1 d . . . . .
H27 H 0.3565 0.9708 0.0919 0.048 Uiso 0.575(4) 1 calc R U P A 1
C28 C 0.4949(2) 0.8215(3) 0.11516(10) 0.0379(5) Uani 1 1 d . . . . .
H28 H 0.5043 0.8477 0.1552 0.045 Uiso 1 1 calc R U . . .
F3 F 0.3420(4) 1.0091(4) 0.09723(15) 0.0650(14) Uani 0.425(4) 1 d . . P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0633(11) 0.0850(13) 0.0734(11) 0.0041(9) 0.0238(9) -0.0270(9)
F2 0.0599(18) 0.079(2) 0.0301(13) -0.0050(12) -0.0083(11) 0.0195(14)
O1 0.0482(13) 0.146(3) 0.0762(16) -0.0227(15) 0.0104(11) 0.0261(15)
O2 0.0626(13) 0.0814(15) 0.0460(11) 0.0123(10) -0.0087(9) 0.0140(11)
C1 0.0313(11) 0.0454(14) 0.0393(12) -0.0001(10) 0.0037(9) 0.0003(10)
C2 0.0301(12) 0.0598(17) 0.0515(15) -0.0110(13) -0.0028(10) 0.0007(11)
C3 0.0367(13) 0.0720(19) 0.0450(14) 0.0013(13) -0.0106(11) 0.0111(13)
C4 0.0504(16) 0.0571(17) 0.0471(15) 0.0112(13) -0.0047(12) 0.0110(13)
C5 0.0362(12) 0.0433(14) 0.0405(13) 0.0041(11) -0.0011(10) 0.0014(10)
C6 0.0258(10) 0.0390(12) 0.0323(11) -0.0007(9) 0.0021(8) 0.0032(9)
C7 0.0255(10) 0.0344(12) 0.0342(11) 0.0009(9) 0.0020(8) 0.0011(9)
C8 0.0283(11) 0.0378(13) 0.0380(12) 0.0086(10) 0.0035(9) 0.0040(9)
C9 0.0397(13) 0.0457(15) 0.0450(14) 0.0083(11) 0.0097(10) 0.0086(11)
C10 0.0568(17) 0.0561(18) 0.0643(18) 0.0176(14) 0.0309(14) 0.0192(14)
C11 0.0391(15) 0.0585(18) 0.098(2) 0.0257(17) 0.0326(16) 0.0114(13)
C12 0.0285(13) 0.0606(18) 0.090(2) 0.0216(16) -0.0004(13) -0.0052(12)
C13 0.0304(12) 0.0515(15) 0.0506(14) 0.0100(12) -0.0006(10) -0.0016(11)
C14 0.0261(10) 0.0355(12) 0.0326(11) -0.0008(9) 0.0008(8) -0.0005(9)
C15 0.0271(10) 0.0443(13) 0.0274(10) 0.0014(9) 0.0001(8) 0.0012(9)
C16 0.0368(12) 0.0467(14) 0.0390(12) 0.0024(11) 0.0072(10) 0.0065(11)
C17 0.0392(13) 0.0580(16) 0.0402(13) -0.0024(12) 0.0042(10) 0.0114(12)
C18 0.0279(11) 0.0715(18) 0.0330(12) -0.0072(12) 0.0026(9) -0.0022(12)
C19 0.0354(14) 0.109(3) 0.0478(16) -0.0195(16) 0.0045(12) 0.0020(16)
C20 0.0353(12) 0.0620(17) 0.0356(12) -0.0039(11) 0.0035(10) -0.0159(12)
C21 0.0350(12) 0.0459(14) 0.0342(12) 0.0004(10) 0.0010(9) -0.0028(10)
C22 0.0259(10) 0.0367(12) 0.0338(11) 0.0028(9) 0.0021(8) -0.0014(9)
C23 0.0320(11) 0.0414(13) 0.0355(12) -0.0016(10) 0.0026(9) 0.0055(10)
C24 0.0345(12) 0.0506(15) 0.0305(11) 0.0015(10) 0.0023(9) 0.0007(11)
C25 0.0321(11) 0.0423(14) 0.0380(12) 0.0090(10) 0.0023(9) 0.0012(10)
C26 0.0442(14) 0.0581(17) 0.0459(15) 0.0127(13) 0.0038(11) 0.0126(12)
C27 0.0399(13) 0.0383(13) 0.0423(13) 0.0031(10) 0.0081(10) 0.0071(10)
C28 0.0387(12) 0.0416(14) 0.0330(12) 0.0005(10) 0.0013(9) 0.0051(10)
F3 0.078(3) 0.064(3) 0.053(2) 0.0017(18) 0.0075(18) 0.041(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(2) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 120.2(2) . . ?
C5 C6 C7 121.4(2) . . ?
C8 C7 C6 114.76(18) . . ?
C14 C7 C6 121.51(19) . . ?
C14 C7 C8 123.73(18) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 C13 118.5(2) . . ?
C13 C8 C7 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C7 C14 C15 120.41(18) . . ?
C7 C14 C22 123.30(19) . . ?
C22 C14 C15 116.26(18) . . ?
C16 C15 C14 120.1(2) . . ?
C21 C15 C14 121.1(2) . . ?
C21 C15 C16 118.8(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 121.2(3) . . ?
C20 C18 C17 117.4(2) . . ?
C20 C18 C19 121.5(3) . . ?
O1 C19 C18 123.6(3) . . ?
O1 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
F1 C20 C18 119.0(2) . . ?
F1 C20 C21 117.8(2) . . ?
C21 C20 C18 123.2(2) . . ?
C15 C21 H21 120.4 . . ?
C20 C21 C15 119.2(2) . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C14 121.22(19) . . ?
C28 C22 C14 120.34(19) . . ?
C28 C22 C23 118.31(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
F2 C24 C23 118.6(2) . . ?
F2 C24 C25 118.8(2) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.5(2) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 124.1(2) . . ?
C24 C25 C27 116.4(2) . . ?
C27 C25 C26 119.5(2) . . ?
O2 C26 C25 126.0(3) . . ?
O2 C26 H26 117.0 . . ?
C25 C26 H26 117.0 . . ?
C25 C27 H27 118.8 . . ?
C28 C27 C25 122.3(2) . . ?
C28 C27 H27 118.8 . . ?
F3 C27 C25 118.8(2) . . ?
F3 C27 C28 118.8(3) . . ?
C22 C28 H28 119.9 . . ?
C27 C28 C22 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
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
F1 C20 1.361(3) . ?
F2 C24 1.343(3) . ?
O1 C19 1.189(4) . ?
O2 C26 1.204(3) . ?
C1 H1 0.9400 . ?
C1 C2 1.379(3) . ?
C1 C6 1.392(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.395(3) . ?
C6 C7 1.495(3) . ?
C7 C8 1.485(3) . ?
C7 C14 1.358(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.396(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.494(3) . ?
C14 C22 1.487(3) . ?
C15 C16 1.399(3) . ?
C15 C21 1.391(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.386(4) . ?
C18 C19 1.486(3) . ?
C18 C20 1.383(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.367(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.401(3) . ?
C22 C28 1.396(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.368(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.392(3) . ?
C25 C26 1.470(3) . ?
C25 C27 1.397(3) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C27 C28 1.373(3) . ?
C27 F3 1.330(4) . ?
C28 H28 0.9400 . ?
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
F1 C20 C21 C15 -179.20(19) . . . . ?
F2 C24 C25 C26 0.9(4) . . . . ?
F2 C24 C25 C27 -178.7(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C7 C8 -129.1(2) . . . . ?
C1 C6 C7 C14 49.8(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C1 C6 C7 174.8(2) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 -176.1(2) . . . . ?
C5 C6 C7 C8 46.0(3) . . . . ?
C5 C6 C7 C14 -135.1(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C7 C8 C9 38.5(3) . . . . ?
C6 C7 C8 C13 -137.8(2) . . . . ?
C6 C7 C14 C15 16.6(3) . . . . ?
C6 C7 C14 C22 -161.2(2) . . . . ?
C7 C8 C9 C10 -176.8(2) . . . . ?
C7 C8 C13 C12 176.1(2) . . . . ?
C7 C14 C15 C16 53.5(3) . . . . ?
C7 C14 C15 C21 -127.4(2) . . . . ?
C7 C14 C22 C23 -143.3(2) . . . . ?
C7 C14 C22 C28 40.8(3) . . . . ?
C8 C7 C14 C15 -164.6(2) . . . . ?
C8 C7 C14 C22 17.7(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C8 C13 C12 -0.3(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C14 C7 C8 C9 -140.4(2) . . . . ?
C14 C7 C8 C13 43.3(3) . . . . ?
C14 C15 C16 C17 -178.3(2) . . . . ?
C14 C15 C21 C20 178.55(19) . . . . ?
C14 C22 C23 C24 -178.3(2) . . . . ?
C14 C22 C28 C27 177.1(2) . . . . ?
C15 C14 C22 C23 38.8(3) . . . . ?
C15 C14 C22 C28 -137.0(2) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C15 C21 C20 -2.3(3) . . . . ?
C16 C17 C18 C19 178.7(2) . . . . ?
C16 C17 C18 C20 -1.8(3) . . . . ?
C17 C18 C19 O1 -3.1(4) . . . . ?
C17 C18 C20 F1 -178.8(2) . . . . ?
C17 C18 C20 C21 2.0(3) . . . . ?
C18 C20 C21 C15 0.0(3) . . . . ?
C19 C18 C20 F1 0.8(3) . . . . ?
C19 C18 C20 C21 -178.4(2) . . . . ?
C20 C18 C19 O1 177.4(3) . . . . ?
C21 C15 C16 C17 2.5(3) . . . . ?
C22 C14 C15 C16 -128.6(2) . . . . ?
C22 C14 C15 C21 50.6(3) . . . . ?
C22 C23 C24 F2 -179.4(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C23 C22 C28 C27 1.1(3) . . . . ?
C23 C24 C25 C26 179.6(2) . . . . ?
C23 C24 C25 C27 0.0(4) . . . . ?
C24 C25 C26 O2 3.0(4) . . . . ?
C24 C25 C27 C28 -1.4(4) . . . . ?
C24 C25 C27 F3 174.2(3) . . . . ?
C25 C27 C28 C22 0.8(4) . . . . ?
C26 C25 C27 C28 179.0(2) . . . . ?
C26 C25 C27 F3 -5.4(4) . . . . ?
C27 C25 C26 O2 -177.4(3) . . . . ?
C28 C22 C23 C24 -2.4(3) . . . . ?
F3 C27 C28 C22 -174.8(3) . . . . ?