#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:10:21 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246221.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_7246221
loop_
_publ_author_name
'Yue, Zhi-Yuan'
'Luo, Wang'
'Wang, Na'
'Li, Hua-Kai'
'Xu, Ze-Jiang'
'Feng, Yan'
'Shi, Chao'
'Ye, Heng-Yun'
'Miao, Le-Ping'
_publ_section_title
;
 Two-dimensional organic--inorganic hybrid perovskite ferroelastics:
 (PEA)2[CdCl4], (3-FPEA)2[CdCl4], and (4-FPEA)2[CdCl4]
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1270
_journal_page_last               1275
_journal_paper_doi               10.1039/D2CE01390H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C8 F N), 4(Cd0.25 Cl)'
_chemical_formula_sum            'C16 Cd Cl4 F2 N2'
_chemical_formula_weight         512.39
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_date             2022-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3186(4)
_cell_length_b                   5.3186(4)
_cell_length_c                   40.261(8)
_cell_measurement_reflns_used    1482
_cell_measurement_temperature    403.02(10)
_cell_measurement_theta_max      28.0470
_cell_measurement_theta_min      3.0110
_cell_volume                     1138.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      403.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   5.22   0.38    0.06    --   -5.54  84.00  -6.00   69
  2  ω      1.76  39.00   0.38    0.06    --    5.07 -99.00 150.00   98
  3  ω    -14.00  27.04   0.38    0.06    --    5.07 -99.00  30.00  108
  4  ω     -6.00  20.22   0.38    0.06    --   -5.54 -99.00-180.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1029036000
_diffrn_orient_matrix_UB_12      -0.0498230000
_diffrn_orient_matrix_UB_13      -0.0090601000
_diffrn_orient_matrix_UB_21      -0.0721352000
_diffrn_orient_matrix_UB_22      0.1079986000
_diffrn_orient_matrix_UB_23      0.0039485000
_diffrn_orient_matrix_UB_31      0.0443223000
_diffrn_orient_matrix_UB_32      0.0602427000
_diffrn_orient_matrix_UB_33      -0.0145916000
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            2465
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.718
_diffrn_reflns_theta_min         2.023
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         614
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0483
_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)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                460
_reflns_number_total             614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01390h5.cif
_cod_data_source_block           2_403k
_cod_depositor_comments
'Adding full bibliography for 7246220--7246225.cif.'
_cod_database_code               7246221
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cd Cl C H N 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.
;
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Restrained distances
 C6-C7 = C7-C8 = C8-N1
 1.48 with sigma of 0.001
 N1-C7 = C8-C6
 2.3 with sigma of 0.001
 C7-C1 = C7-C5
 2.3 with sigma of 0.02
 N1-C6
 3.8 with sigma of 0.02
 C2-F1
 1.3 with sigma of 0.02
2. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, F1
 with sigma of 0.1
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C4: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C7) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C8(0.125) C7(0.125) C1(0.125) C2(0.125) C3(0.125) C4(0.125)
 C5(0.125) C6(0.125) F1(0.125)
6.a Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
;
_shelx_res_file
;
TITL 2_403.res in I4/mmm
    2_403k.res
    created by SHELXL-2018/3 at 09:32:20 on 15-Dec-2022
REM Old TITL ZY3F_403K_auto in I-42m #121
REM SHELXT solution in I4/mmm
REM R1 0.233, Rweak 0.166, Alpha 0.054, Orientation as input
REM Formula found by SHELXT: Cd Cl4 C4
CELL 0.71073 5.3186 5.3186 40.2606 90 90 90
ZERR 8 0.0004 0.0004 0.008 0 0 0
LATT 2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SFAC C Cd Cl F N
UNIT 32 2 8 4 4
DFIX 1.48 0.001 C6 C7 C7 C8 C8 N1
DFIX 2.3 0.001 N1 C7 C8 C6
DFIX 2.3 C7 C1 C7 C5
DFIX 3.8 N1 C6
DFIX 1.3 C2 F1
FLAT C1 C2 C3 C4 C5 C6 C7 F1
SIMU 0.001 0.002 2 C1 C2 C3 C4 C5 C6 C7
DELU C1 C2 C3 C4 C5 C6 C7
SIMU 0.001 0.002 2 C4
ISOR 0.01 0.02 C7 N1 C8 C6 C1 C5 C2 C4 C3 F1
ISOR 0.01 0.02 Cl1

L.S. 30
PLAN  9
SIZE 0.1 0.1 0.1
TEMP 129.87(10)
CONF
list 4
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.096400
FVAR       0.59844
CD1   2    1.000000    1.000000    0.500000    10.06250    0.04268    0.04268 =
         0.09139    0.00000    0.00000    0.00000
CL1   3    0.500000    1.000000    0.500000    10.12500    0.03880    0.07506 =
         0.19401    0.00000    0.00000    0.00000
CL2   3    1.000000    1.000000    0.437650    10.12500    0.15648    0.15648 =
         0.08240    0.00000    0.00000    0.00000
N1    5    0.500000    0.500000    0.444937    10.12500    0.11334    0.11334 =
         0.10744    0.00000    0.00000    0.00000
PART -1
C8    1    0.584712    0.540568    0.410331    10.12500    0.10605    0.09571 =
         0.10272    0.00011    0.00349    0.00619
C7    1    0.450017    0.338898    0.392321    10.12500    0.22814    0.22849 =
         0.22623   -0.00269    0.00081   -0.00064
AFIX  66
C1    1    0.344750    0.487779    0.336069    10.12500    0.22817    0.22848 =
         0.22630   -0.00260    0.00086   -0.00062
C2    1    0.382650    0.478266    0.301933    10.12500    0.22818    0.22849 =
         0.22636   -0.00259    0.00084   -0.00062
C3    1    0.599539    0.368797    0.289209    10.12500    0.22817    0.22849 =
         0.22638   -0.00260    0.00086   -0.00063
C4    1    0.778529    0.268840    0.310621    10.12500    0.22817    0.22849 =
         0.22636   -0.00260    0.00085   -0.00063
C5    1    0.740633    0.278351    0.344758    10.12500    0.22816    0.22848 =
         0.22631   -0.00261    0.00084   -0.00065
C6    1    0.523745    0.387820    0.357483    10.12500    0.22815    0.22848 =
         0.22628   -0.00265    0.00084   -0.00063
AFIX   0
F1    4    0.175430    0.587000    0.291698    10.12500    0.33037    0.33636 =
         0.33301    0.00014   -0.02383    0.00101
HKLF 4




REM  zy3f_403k_auto_a.res in I4/mmm
REM wR2 = 0.1353, GooF = S = 1.138, Restrained GooF = 1.359 for all data
REM R1 = 0.0483 for 460 Fo > 4sig(Fo) and 0.0525 for all 519 data
REM 81 parameters refined using 137 restraints

END

WGHT      0.0964      0.0000

REM Highest difference peak  0.597,  deepest hole -0.530,  1-sigma level  0.134
Q1    1   1.0000  0.0000  0.3144  10.12500  0.05    0.60
Q2    1   0.5000  0.8151  0.5000  10.25000  0.05    0.47
Q3    1   0.7090  0.7090  0.5000  10.25000  0.05    0.46
Q4    1   0.5000  0.3849  0.3871  10.50000  0.05    0.46
Q5    1   0.5000  0.5000  0.3473  10.12500  0.05    0.45
Q6    1   0.3295  0.8889  0.5000  10.50000  0.05    0.42
Q7    1   0.5000  0.5000  0.3323  10.12500  0.05    0.41
Q8    1   0.5000  0.5000  0.5000  10.06250  0.05    0.40
Q9    1   1.0000  0.8054  0.5000  10.25000  0.05    0.38
;
_shelx_res_checksum              48822
_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 3.956
_oxdiff_exptl_absorpt_empirical_full_min 0.453
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Cd1 Cd 1.000000 1.000000 0.500000 0.0589(4) Uani 1 16 d S T P . .
Cl1 Cl 0.500000 1.000000 0.500000 0.1026(10) Uani 1 8 d S TU P . .
Cl2 Cl 1.000000 1.000000 0.43765(9) 0.1318(17) Uani 1 8 d S T P . .
N1 N 0.500000 0.500000 0.4449(2) 0.111(4) Uani 1 8 d DS TU P . .
C8 C 0.585(6) 0.541(6) 0.4103(2) 0.101(9) Uani 0.125 1 d D U P A -1
C7 C 0.450(8) 0.339(5) 0.3923(3) 0.228(6) Uani 0.125 1 d D U P A -1
C1 C 0.345(6) 0.488(9) 0.3361(5) 0.228(6) Uani 0.125 1 d DG U P A -1
C2 C 0.383(8) 0.478(10) 0.3019(4) 0.228(6) Uani 0.125 1 d DG U P A -1
C3 C 0.600(10) 0.369(14) 0.2892(3) 0.228(6) Uani 0.125 1 d G U P A -1
C4 C 0.779(12) 0.269(17) 0.3106(7) 0.228(6) Uani 0.125 1 d G U P A -1
C5 C 0.741(10) 0.278(13) 0.3448(6) 0.228(6) Uani 0.125 1 d DG U P A -1
C6 C 0.524(7) 0.388(6) 0.3575(2) 0.228(6) Uani 0.125 1 d DG U P A -1
F1 F 0.175(7) 0.587(15) 0.2917(12) 0.33(4) Uani 0.125 1 d D U P A -1
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
Cd1 0.0427(4) 0.0427(4) 0.0914(7) 0.000 0.000 0.000
Cl1 0.0388(12) 0.0751(18) 0.194(3) 0.000 0.000 0.000
Cl2 0.156(3) 0.156(3) 0.0824(17) 0.000 0.000 0.000
N1 0.113(6) 0.113(6) 0.107(7) 0.000 0.000 0.000
C8 0.106(14) 0.096(14) 0.103(9) 0.000(10) 0.003(8) 0.006(10)
C7 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
C1 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
C2 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
C3 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
C4 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
C5 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
C6 0.228(7) 0.228(7) 0.226(7) -0.003(4) 0.001(4) -0.001(4)
F1 0.33(4) 0.34(5) 0.33(4) 0.00(2) -0.024(19) 0.00(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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
Cl1 Cd1 Cl1 180.0 . 1_655 ?
Cl1 Cd1 Cl1 90.0 1_655 3_755 ?
Cl1 Cd1 Cl1 90.0 . 3_755 ?
Cl1 Cd1 Cl1 90.0 . 3_765 ?
Cl1 Cd1 Cl1 180.0 3_755 3_765 ?
Cl1 Cd1 Cl1 90.0 1_655 3_765 ?
Cl2 Cd1 Cl1 90.0 17_776 1_655 ?
Cl2 Cd1 Cl1 90.0 . . ?
Cl2 Cd1 Cl1 90.0 . 3_765 ?
Cl2 Cd1 Cl1 90.0 . 1_655 ?
Cl2 Cd1 Cl1 90.0 17_776 . ?
Cl2 Cd1 Cl1 90.0 17_776 3_755 ?
Cl2 Cd1 Cl1 90.0 . 3_755 ?
Cl2 Cd1 Cl1 90.0 17_776 3_765 ?
Cl2 Cd1 Cl2 180.0 17_776 . ?
Cd1 Cl1 Cd1 180.0 1_455 . ?
C7 C8 N1 102.02(10) . . ?
C6 C7 C8 102.05(11) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
F1 C2 C1 100(3) . . ?
F1 C2 C3 140(3) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C1 C6 C7 118.3(11) . . ?
C5 C6 C7 119.7(12) . . ?
C5 C6 C1 120.0 . . ?
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
Cd1 Cl1 2.6593(2) . ?
Cd1 Cl1 2.6593(2) 3_765 ?
Cd1 Cl1 2.6593(2) 3_755 ?
Cd1 Cl1 2.6593(2) 1_655 ?
Cd1 Cl2 2.510(4) . ?
Cd1 Cl2 2.510(4) 17_776 ?
N1 C8 1.4801(11) . ?
C8 C7 1.4797(12) . ?
C7 C6 1.4795(11) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 F1 1.31(2) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
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
N1 C8 C7 C6 177(2) . . . . ?
C8 C7 C6 C1 -108(3) . . . . ?
C8 C7 C6 C5 89(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C7 -163.8(16) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 163.6(15) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 F1 179(3) . . . . ?
F1 C2 C3 C4 -179(4) . . . . ?
