#------------------------------------------------------------------------------
#$Date: 2022-09-30 03:34:08 +0300 (Fri, 30 Sep 2022) $
#$Revision: 278272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158905.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_7158905
loop_
_publ_author_name
'Sharma, Himanshu'
'Bhardwaj, Nikhil'
'Das, Soumyajit'
_publ_section_title
;
 Revisiting indeno[1,2-b]fluorene by steric promoted synthesis while
 isolating the second stable 4nπ indeno[2,1-a]fluorene
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01632J
_journal_year                    2022
_chemical_formula_moiety         'C35 H21 F5'
_chemical_formula_sum            'C35 H21 F5'
_chemical_formula_weight         536.52
_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             2022-01-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                117.393(3)
_cell_angle_beta                 111.710(3)
_cell_angle_gamma                93.822(3)
_cell_formula_units_Z            4
_cell_length_a                   13.8434(14)
_cell_length_b                   14.8766(13)
_cell_length_c                   16.0001(16)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.59
_cell_volume                     2603.7(5)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9906
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.768
_diffrn_reflns_theta_min         2.465
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1368 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.7327.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0048(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0619
_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)+(0.0982P)²+0.6390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5612
_reflns_number_total             9906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01632j2.cif
_cod_data_source_block           sdcf6_0m
_cod_original_cell_volume        2603.7(4)
_cod_database_code               7158905
_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.
;
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.440(2)
 0.560(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C69(H69), C34(H34), C66(H66), C50(H50), C30(H30), C15(H15), C31(H31),
 C12(H12), C65(H65), C47(H47), C28(H28), C63(H63), C44(H44), C45(H45), C29(H29),
  C9(H9), C64(H64), C46(H46), C10(H10), C23(H23), C11(H11), C59(H59), C21(H21),
 C56(H56)
3.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C58(H58A,H58B,
 H58C), C55(H55A,H55B,H55C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
F10 F 0.7046(2) 0.3297(2) 0.5183(2) 0.0789(8) Uani 1 1 d . . . . .
F5 F 0.9620(2) 0.5171(2) 0.3313(2) 0.0793(8) Uani 1 1 d . . . . .
F6 F 0.5675(2) -0.0296(2) 0.2415(2) 0.0802(8) Uani 1 1 d . . . . .
F1 F 0.7827(2) 0.2402(2) -0.0272(2) 0.0792(8) Uani 1 1 d . . . . .
F8 F 0.6105(3) 0.2392(3) 0.1719(3) 0.0944(10) Uani 1 1 d . . . . .
F3 F 0.8333(3) 0.1717(3) 0.2413(3) 0.0940(10) Uani 1 1 d . . . . .
F4 F 0.9363(3) 0.3790(3) 0.3889(2) 0.0965(9) Uani 1 1 d . . . . .
F2 F 0.7562(3) 0.1051(2) 0.0347(3) 0.1054(10) Uani 1 1 d . . . . .
F9 F 0.6861(3) 0.3875(2) 0.3800(3) 0.0985(10) Uani 1 1 d . . . . .
C67 C 0.8972(3) -0.1217(3) 0.4415(3) 0.0434(9) Uani 1 1 d . . . . .
F7 F 0.5524(3) 0.0320(3) 0.1059(2) 0.1001(10) Uani 1 1 d . . . . .
C49 C 0.6952(3) 0.0397(3) 0.5624(3) 0.0441(9) Uani 1 1 d . . . . .
C69 C 0.7696(3) -0.0046(3) 0.4321(3) 0.0477(10) Uani 1 1 d . . . . .
H69 H 0.775170 -0.000179 0.377891 0.057 Uiso 1 1 calc R U . . .
C32 C 0.5096(3) 0.4369(3) -0.1248(3) 0.0435(9) Uani 1 1 d . . . . .
C51 C 0.8155(3) -0.0692(3) 0.5542(3) 0.0443(9) Uani 1 1 d . . . . .
C70 C 0.7042(3) 0.0489(3) 0.4788(3) 0.0440(9) Uani 1 1 d . . . . .
C14 C 0.8517(3) 0.5585(3) 0.0378(3) 0.0443(10) Uani 1 1 d . . . . .
C8 C 0.9906(3) 0.5303(3) 0.1510(3) 0.0475(10) Uani 1 1 d . . . . .
C43 C 0.5946(3) 0.1500(3) 0.5323(3) 0.0476(10) Uani 1 1 d . . . . .
C16 C 0.6738(3) 0.5484(3) -0.0734(3) 0.0447(9) Uani 1 1 d . . . . .
C35 C 0.8050(3) 0.4770(3) 0.0495(3) 0.0445(9) Uani 1 1 d . . . . .
C33 C 0.6274(3) 0.4654(3) -0.0636(3) 0.0434(9) Uani 1 1 d . . . . .
C68 C 0.8227(3) -0.0615(3) 0.4687(3) 0.0442(9) Uani 1 1 d . . . . .
C34 C 0.6896(3) 0.4308(3) -0.0041(3) 0.0437(9) Uani 1 1 d . . . . .
H34 H 0.658510 0.378165 0.002025 0.052 Uiso 1 1 calc R U . . .
C48 C 0.6231(3) 0.1022(3) 0.5927(3) 0.0472(10) Uani 1 1 d . . . . .
C27 C 0.4893(3) 0.5020(3) -0.1670(3) 0.0463(9) Uani 1 1 d . . . . .
C66 C 0.9348(4) -0.1416(3) 0.3676(3) 0.0514(10) Uani 1 1 d . . . . .
H66 H 0.912580 -0.114409 0.323898 0.062 Uiso 1 1 calc R U . . .
C50 C 0.7489(3) -0.0166(3) 0.5995(3) 0.0472(10) Uani 1 1 d . . . . .
H50 H 0.742846 -0.021216 0.653441 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3203(4) 0.3563(4) -0.2040(4) 0.0581(12) Uani 1 1 d . . . . .
H30 H 0.262962 0.307858 -0.216397 0.070 Uiso 1 1 calc R U . . .
C15 C 0.7891(3) 0.5935(3) -0.0206(3) 0.0472(10) Uani 1 1 d . . . . .
H15 H 0.820143 0.646197 -0.026648 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4259(4) 0.3647(3) -0.1429(3) 0.0501(10) Uani 1 1 d . . . . .
H31 H 0.439911 0.321970 -0.114596 0.060 Uiso 1 1 calc R U . . .
C62 C 0.9323(3) -0.1620(3) 0.5084(3) 0.0473(10) Uani 1 1 d . . . . .
C12 C 1.0533(3) 0.6590(3) 0.1149(3) 0.0559(11) Uani 1 1 d . . . . .
H12 H 1.039467 0.696994 0.081244 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8861(3) 0.4604(3) 0.1170(3) 0.0466(10) Uani 1 1 d . . . . .
C13 C 0.9691(3) 0.5891(3) 0.1010(3) 0.0462(10) Uani 1 1 d . . . . .
C52 C 0.8800(3) -0.1284(3) 0.5785(3) 0.0475(10) Uani 1 1 d . . . . .
C65 C 1.0064(4) -0.2029(4) 0.3597(4) 0.0560(11) Uani 1 1 d . . . . .
H65 H 1.031197 -0.217819 0.309365 0.067 Uiso 1 1 calc R U . . .
C47 C 0.5832(3) 0.1183(3) 0.6640(3) 0.0548(11) Uani 1 1 d . . . . .
H47 H 0.600895 0.085992 0.703176 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5935(4) 0.6243(4) -0.2622(4) 0.0520(11) Uani 1 1 d . . . . .
C42 C 0.6467(3) 0.1161(3) 0.4623(3) 0.0476(10) Uani 1 1 d . . . . .
C18 C 0.6089(3) 0.6529(3) -0.1606(3) 0.0479(10) Uani 1 1 d . . . . .
C28 C 0.3825(3) 0.4928(3) -0.2289(3) 0.0558(11) Uani 1 1 d . . . . .
H28 H 0.367679 0.535212 -0.257512 0.067 Uiso 1 1 calc R U . . .
C63 C 1.0048(3) -0.2220(3) 0.5010(3) 0.0571(11) Uani 1 1 d . . . . .
H63 H 1.028446 -0.248227 0.545432 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6367(3) 0.1479(3) 0.3859(3) 0.0495(10) Uani 1 1 d . . . . .
C44 C 0.5277(3) 0.2154(3) 0.5456(4) 0.0597(11) Uani 1 1 d . . . . .
H44 H 0.509131 0.247694 0.506476 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5932(3) 0.5718(3) -0.1342(3) 0.0464(10) Uani 1 1 d . . . . .
C45 C 0.4890(4) 0.2315(4) 0.6182(4) 0.0629(13) Uani 1 1 d . . . . .
H45 H 0.444276 0.275323 0.628002 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2993(4) 0.4192(4) -0.2466(4) 0.0613(12) Uani 1 1 d . . . . .
H29 H 0.227829 0.411995 -0.287966 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8730(3) 0.3849(3) 0.1496(3) 0.0491(10) Uani 1 1 d . . . . .
C9 C 1.0971(4) 0.5438(4) 0.2160(3) 0.0595(11) Uani 1 1 d . . . . .
H9 H 1.112388 0.505450 0.249322 0.071 Uiso 1 1 calc R U . . .
C60 C 0.8462(3) -0.2550(4) 0.6339(4) 0.0520(11) Uani 1 1 d . . . . .
C64 C 1.0411(4) -0.2418(4) 0.4260(4) 0.0614(12) Uani 1 1 d . . . . .
H64 H 1.089672 -0.281871 0.420078 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8972(3) -0.1535(3) 0.6619(3) 0.0466(10) Uani 1 1 d . . . . .
C46 C 0.5161(4) 0.1835(4) 0.6763(4) 0.0617(12) Uani 1 1 d . . . . .
H46 H 0.488944 0.194972 0.724408 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6565(4) 0.2839(4) 0.3459(4) 0.0628(13) Uani 1 1 d . . . . .
C10 C 1.1799(4) 0.6150(4) 0.2304(4) 0.0662(13) Uani 1 1 d . . . . .
H10 H 1.251205 0.625372 0.275042 0.079 Uiso 1 1 calc R U . . .
C40 C 0.6655(4) 0.2534(4) 0.4160(4) 0.0575(11) Uani 1 1 d . . . . .
C23 C 0.6130(4) 0.7024(4) -0.2832(4) 0.0576(11) Uani 1 1 d . . . . .
H23 H 0.603322 0.682652 -0.350707 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9114(4) 0.4151(4) 0.2543(4) 0.0568(11) Uani 1 1 d . . . . .
C11 C 1.1595(4) 0.6707(4) 0.1806(4) 0.0655(13) Uani 1 1 d . . . . .
H11 H 1.217057 0.716927 0.190608 0.079 Uiso 1 1 calc R U . . .
C22 C 0.6463(4) 0.8083(4) -0.2075(4) 0.0577(11) Uani 1 1 d . . . . .
C59 C 0.8598(4) -0.2747(4) 0.7131(4) 0.0581(12) Uani 1 1 d . . . . .
H59 H 0.826185 -0.341861 0.694337 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6391(4) 0.7608(3) -0.0832(3) 0.0534(10) Uani 1 1 d . . . . .
C4 C 0.8983(4) 0.3450(4) 0.2851(4) 0.0644(13) Uani 1 1 d . . . . .
C54 C 0.9614(4) -0.0762(3) 0.7679(3) 0.0551(10) Uani 1 1 d . . . . .
C37 C 0.5895(4) 0.1048(4) 0.2075(4) 0.0647(13) Uani 1 1 d . . . . .
C21 C 0.6585(4) 0.8362(4) -0.1079(4) 0.0597(12) Uani 1 1 d . . . . .
H21 H 0.680274 0.907473 -0.056115 0.072 Uiso 1 1 calc R U . . .
C57 C 0.9207(4) -0.1999(4) 0.8181(4) 0.0570(11) Uani 1 1 d . . . . .
C56 C 0.9733(4) -0.1002(4) 0.8451(3) 0.0601(11) Uani 1 1 d . . . . .
H56 H 1.016880 -0.048925 0.915777 0.072 Uiso 1 1 calc R U . . .
C61 C 0.7764(5) -0.3391(4) 0.5207(4) 0.0843(16) Uani 1 1 d . . . . .
H61A H 0.729379 -0.309845 0.485524 0.126 Uiso 1 1 calc R U . . .
H61B H 0.733473 -0.395593 0.516819 0.126 Uiso 1 1 calc R U . . .
H61C H 0.821507 -0.365817 0.487114 0.126 Uiso 1 1 calc R U . . .
C36 C 0.5991(4) 0.0754(4) 0.2796(4) 0.0567(11) Uani 1 1 d . . . . .
C2 C 0.8070(4) 0.2076(4) 0.1071(4) 0.0671(13) Uani 1 1 d . . . . .
C1 C 0.8204(4) 0.2784(4) 0.0776(4) 0.0581(11) Uani 1 1 d . . . . .
C38 C 0.6188(4) 0.2110(5) 0.2423(5) 0.0670(14) Uani 1 1 d . . . . .
C3 C 0.8469(4) 0.2410(4) 0.2117(5) 0.0681(14) Uani 1 1 d . . . . .
C26 C 0.5624(5) 0.5094(4) -0.3467(4) 0.0749(14) Uani 1 1 d . . . . .
H26A H 0.620350 0.479894 -0.327043 0.112 Uiso 1 1 calc R U . . .
H26B H 0.549302 0.503702 -0.412449 0.112 Uiso 1 1 calc R U . . .
H26C H 0.497789 0.471421 -0.354377 0.112 Uiso 1 1 calc R U . . .
C20 C 0.6499(5) 0.7967(4) 0.0257(4) 0.0805(15) Uani 1 1 d . . . . .
H20A H 0.684469 0.871453 0.071079 0.121 Uiso 1 1 calc R U . . .
H20B H 0.692963 0.760243 0.053878 0.121 Uiso 1 1 calc R U . . .
H20C H 0.579194 0.781244 0.021419 0.121 Uiso 1 1 calc R U . . .
C58 C 0.9299(4) -0.2229(4) 0.9029(4) 0.0776(15) Uani 1 1 d . . . . .
H58A H 0.865498 -0.218944 0.912575 0.116 Uiso 1 1 calc R U . . .
H58B H 0.991938 -0.171871 0.967901 0.116 Uiso 1 1 calc R U . . .
H58C H 0.937968 -0.292492 0.882196 0.116 Uiso 1 1 calc R U . . .
C55 C 1.0213(5) 0.0313(4) 0.8002(4) 0.0872(17) Uani 1 1 d . . . . .
H55A H 0.970292 0.069425 0.786501 0.131 Uiso 1 1 calc R U . . .
H55B H 1.061206 0.023809 0.760576 0.131 Uiso 1 1 calc R U . . .
H55C H 1.070692 0.069389 0.874164 0.131 Uiso 1 1 calc R U . . .
C24 C 0.6713(4) 0.8921(4) -0.2308(5) 0.0798(15) Uani 1 1 d . . . . .
H24A H 0.641555 0.948235 -0.200764 0.120 Uiso 1 1 calc R U . . .
H24B H 0.639762 0.861672 -0.305825 0.120 Uiso 1 1 calc R U . . .
H24C H 0.748535 0.919664 -0.200743 0.120 Uiso 1 1 calc R U . . .
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'
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
C66 C67 C68 132.0(4) . . ?
C66 C67 C62 120.2(4) . . ?
C62 C67 C68 107.8(3) . . ?
C70 C49 C48 106.8(3) . . ?
C50 C49 C70 121.6(4) . . ?
C50 C49 C48 131.5(4) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C68 C69 C70 118.4(4) . . ?
C27 C32 C33 107.1(3) . . ?
C31 C32 C33 132.1(4) . . ?
C31 C32 C27 120.8(4) . . ?
C50 C51 C68 119.5(3) . . ?
C52 C51 C68 109.9(3) . . ?
C52 C51 C50 130.6(3) . . ?
C69 C70 C49 119.9(3) . . ?
C42 C70 C49 108.7(3) . . ?
C42 C70 C69 131.3(3) . . ?
C35 C14 C13 106.7(3) . . ?
C15 C14 C35 121.6(4) . . ?
C15 C14 C13 131.7(4) . . ?
C13 C8 C7 107.7(3) . . ?
C9 C8 C7 132.5(4) . . ?
C9 C8 C13 119.7(4) . . ?
C48 C43 C42 107.7(3) . . ?
C44 C43 C48 120.2(4) . . ?
C44 C43 C42 132.1(4) . . ?
C15 C16 C33 119.4(3) . . ?
C17 C16 C33 110.2(3) . . ?
C17 C16 C15 130.4(3) . . ?
C34 C35 C14 119.6(3) . . ?
C7 C35 C14 109.3(3) . . ?
C7 C35 C34 131.0(3) . . ?
C16 C33 C32 106.4(3) . . ?
C34 C33 C32 131.7(3) . . ?
C34 C33 C16 121.9(4) . . ?
C69 C68 C67 132.2(3) . . ?
C69 C68 C51 121.7(4) . . ?
C51 C68 C67 106.0(3) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.5(3) . . ?
C33 C34 H34 120.8 . . ?
C43 C48 C49 107.6(3) . . ?
C47 C48 C49 132.1(4) . . ?
C47 C48 C43 120.3(4) . . ?
C32 C27 C17 109.1(3) . . ?
C28 C27 C32 119.7(4) . . ?
C28 C27 C17 131.2(4) . . ?
C67 C66 H66 120.5 . . ?
C67 C66 C65 119.0(4) . . ?
C65 C66 H66 120.5 . . ?
C49 C50 C51 118.8(3) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C67 C62 C52 108.4(3) . . ?
C63 C62 C67 120.6(3) . . ?
C63 C62 C52 131.0(4) . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.3(4) . . ?
C11 C12 H12 120.8 . . ?
C35 C7 C8 108.6(3) . . ?
C35 C7 C6 126.4(4) . . ?
C6 C7 C8 125.0(4) . . ?
C8 C13 C14 107.6(3) . . ?
C12 C13 C14 131.6(4) . . ?
C12 C13 C8 120.7(4) . . ?
C51 C52 C62 107.9(3) . . ?
C51 C52 C53 127.0(3) . . ?
C62 C52 C53 125.1(4) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 118.9(4) . . ?
C46 C47 H47 120.5 . . ?
C18 C25 C26 120.5(4) . . ?
C23 C25 C18 119.5(4) . . ?
C23 C25 C26 119.9(4) . . ?
C70 C42 C43 109.1(3) . . ?
C70 C42 C41 126.0(4) . . ?
C41 C42 C43 124.9(4) . . ?
C25 C18 C17 121.0(4) . . ?
C25 C18 C19 119.1(4) . . ?
C19 C18 C17 119.9(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 H28 120.7 . . ?
C62 C63 H63 120.8 . . ?
C64 C63 C62 118.4(4) . . ?
C64 C63 H63 120.8 . . ?
C40 C41 C42 122.0(4) . . ?
C36 C41 C42 122.5(4) . . ?
C36 C41 C40 115.5(4) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C16 C17 C27 107.2(3) . . ?
C16 C17 C18 125.8(4) . . ?
C27 C17 C18 126.9(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 C1 115.2(4) . . ?
C1 C6 C7 122.3(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C53 C60 C61 120.8(4) . . ?
C59 C60 C53 118.6(4) . . ?
C59 C60 C61 120.6(4) . . ?
C65 C64 C63 121.1(4) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C60 C53 C52 119.9(4) . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 C60 119.9(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
F9 C39 C40 119.9(5) . . ?
F9 C39 C38 119.7(4) . . ?
C38 C39 C40 120.4(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
F10 C40 C41 119.8(4) . . ?
F10 C40 C39 117.6(4) . . ?
C39 C40 C41 122.6(5) . . ?
C25 C23 H23 118.9 . . ?
C22 C23 C25 122.1(4) . . ?
C22 C23 H23 118.9 . . ?
F5 C5 C6 120.4(4) . . ?
F5 C5 C4 116.9(4) . . ?
C4 C5 C6 122.7(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C23 C22 C21 118.1(4) . . ?
C23 C22 C24 121.3(4) . . ?
C21 C22 C24 120.6(5) . . ?
C60 C59 H59 118.5 . . ?
C57 C59 C60 123.1(4) . . ?
C57 C59 H59 118.5 . . ?
C18 C19 C20 121.7(4) . . ?
C21 C19 C18 119.2(4) . . ?
C21 C19 C20 119.1(4) . . ?
F4 C4 C5 120.2(5) . . ?
F4 C4 C3 119.7(4) . . ?
C3 C4 C5 120.1(5) . . ?
C53 C54 C56 119.4(4) . . ?
C53 C54 C55 121.2(4) . . ?
C56 C54 C55 119.4(4) . . ?
F7 C37 C36 120.4(5) . . ?
F7 C37 C38 120.6(4) . . ?
C36 C37 C38 119.0(4) . . ?
C22 C21 C19 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C19 C21 H21 119.1 . . ?
C59 C57 C56 117.9(4) . . ?
C59 C57 C58 121.6(4) . . ?
C56 C57 C58 120.4(4) . . ?
C54 C56 C57 121.1(4) . . ?
C54 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F6 C36 C41 120.3(4) . . ?
F6 C36 C37 117.0(4) . . ?
C37 C36 C41 122.7(4) . . ?
F2 C2 C1 120.7(5) . . ?
F2 C2 C3 119.3(4) . . ?
C3 C2 C1 119.9(5) . . ?
F1 C1 C6 119.8(4) . . ?
F1 C1 C2 117.4(4) . . ?
C2 C1 C6 122.8(4) . . ?
F8 C38 C39 121.5(5) . . ?
F8 C38 C37 118.8(5) . . ?
C39 C38 C37 119.8(4) . . ?
F3 C3 C4 120.4(5) . . ?
F3 C3 C2 120.2(5) . . ?
C4 C3 C2 119.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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
F10 C40 1.347(5) . ?
F5 C5 1.346(5) . ?
F6 C36 1.355(5) . ?
F1 C1 1.358(5) . ?
F8 C38 1.343(5) . ?
F3 C3 1.347(5) . ?
F4 C4 1.355(6) . ?
F2 C2 1.338(5) . ?
F9 C39 1.347(5) . ?
C67 C68 1.467(5) . ?
C67 C66 1.382(5) . ?
C67 C62 1.408(5) . ?
F7 C37 1.329(5) . ?
C49 C70 1.453(5) . ?
C49 C48 1.471(6) . ?
C49 C50 1.349(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.435(5) . ?
C69 C68 1.350(5) . ?
C32 C33 1.463(5) . ?
C32 C27 1.403(5) . ?
C32 C31 1.370(5) . ?
C51 C68 1.461(5) . ?
C51 C50 1.434(5) . ?
C51 C52 1.374(5) . ?
C70 C42 1.378(5) . ?
C14 C35 1.455(5) . ?
C14 C15 1.344(5) . ?
C14 C13 1.461(6) . ?
C8 C7 1.472(5) . ?
C8 C13 1.412(5) . ?
C8 C9 1.390(6) . ?
C43 C48 1.408(5) . ?
C43 C42 1.469(5) . ?
C43 C44 1.387(5) . ?
C16 C33 1.453(5) . ?
C16 C15 1.431(5) . ?
C16 C17 1.368(5) . ?
C35 C34 1.434(5) . ?
C35 C7 1.368(5) . ?
C33 C34 1.348(5) . ?
C34 H34 0.9300 . ?
C48 C47 1.377(5) . ?
C27 C28 1.397(5) . ?
C27 C17 1.471(5) . ?
C66 H66 0.9300 . ?
C66 C65 1.392(6) . ?
C50 H50 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.384(6) . ?
C30 C29 1.378(6) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C62 C52 1.472(5) . ?
C62 C63 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(6) . ?
C12 C11 1.396(6) . ?
C7 C6 1.466(5) . ?
C52 C53 1.487(5) . ?
C65 H65 0.9300 . ?
C65 C64 1.384(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.385(6) . ?
C25 C18 1.401(6) . ?
C25 C23 1.387(6) . ?
C25 C26 1.510(7) . ?
C42 C41 1.466(5) . ?
C18 C17 1.478(5) . ?
C18 C19 1.408(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.387(5) . ?
C41 C40 1.390(6) . ?
C41 C36 1.382(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(6) . ?
C29 H29 0.9300 . ?
C6 C5 1.381(6) . ?
C6 C1 1.384(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(6) . ?
C60 C53 1.406(6) . ?
C60 C59 1.378(6) . ?
C60 C61 1.496(7) . ?
C64 H64 0.9300 . ?
C53 C54 1.394(6) . ?
C46 H46 0.9300 . ?
C39 C40 1.363(6) . ?
C39 C38 1.351(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.377(7) . ?
C5 C4 1.371(6) . ?
C11 H11 0.9300 . ?
C22 C21 1.387(6) . ?
C22 C24 1.510(6) . ?
C59 H59 0.9300 . ?
C59 C57 1.371(7) . ?
C19 C21 1.391(5) . ?
C19 C20 1.511(6) . ?
C4 C3 1.357(7) . ?
C54 C56 1.394(5) . ?
C54 C55 1.503(6) . ?
C37 C36 1.378(6) . ?
C37 C38 1.381(7) . ?
C21 H21 0.9300 . ?
C57 C56 1.397(6) . ?
C57 C58 1.510(6) . ?
C56 H56 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C2 C1 1.366(6) . ?
C2 C3 1.366(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
F5 C5 C4 F4 -0.6(7) . . . . ?
F5 C5 C4 C3 179.3(4) . . . . ?
F4 C4 C3 F3 0.3(7) . . . . ?
F4 C4 C3 C2 178.7(4) . . . . ?
F2 C2 C1 F1 -1.5(7) . . . . ?
F2 C2 C1 C6 -179.5(4) . . . . ?
F2 C2 C3 F3 -1.4(7) . . . . ?
F2 C2 C3 C4 -179.9(4) . . . . ?
F9 C39 C40 F10 -0.2(7) . . . . ?
F9 C39 C40 C41 -179.8(4) . . . . ?
F9 C39 C38 F8 0.4(7) . . . . ?
F9 C39 C38 C37 179.3(4) . . . . ?
C67 C66 C65 C64 -1.2(6) . . . . ?
C67 C62 C52 C51 -0.1(5) . . . . ?
C67 C62 C52 C53 -179.1(4) . . . . ?
C67 C62 C63 C64 -0.5(6) . . . . ?
F7 C37 C36 F6 -1.0(7) . . . . ?
F7 C37 C36 C41 -179.7(4) . . . . ?
F7 C37 C38 F8 -1.0(7) . . . . ?
F7 C37 C38 C39 -179.9(4) . . . . ?
C49 C70 C42 C43 -2.1(5) . . . . ?
C49 C70 C42 C41 179.0(4) . . . . ?
C49 C48 C47 C46 179.5(4) . . . . ?
C69 C70 C42 C43 -179.3(4) . . . . ?
C69 C70 C42 C41 1.8(7) . . . . ?
C32 C33 C34 C35 -178.3(4) . . . . ?
C32 C27 C28 C29 0.2(6) . . . . ?
C32 C27 C17 C16 0.0(5) . . . . ?
C32 C27 C17 C18 -179.7(4) . . . . ?
C51 C52 C53 C60 104.4(5) . . . . ?
C51 C52 C53 C54 -74.0(6) . . . . ?
C70 C49 C48 C43 -2.4(5) . . . . ?
C70 C49 C48 C47 177.2(4) . . . . ?
C70 C49 C50 C51 -0.6(6) . . . . ?
C70 C69 C68 C67 -177.8(4) . . . . ?
C70 C69 C68 C51 -0.3(6) . . . . ?
C70 C42 C41 C40 -124.0(5) . . . . ?
C70 C42 C41 C36 55.4(6) . . . . ?
C14 C35 C34 C33 -0.6(6) . . . . ?
C14 C35 C7 C8 -0.9(5) . . . . ?
C14 C35 C7 C6 179.9(4) . . . . ?
C8 C7 C6 C5 56.5(6) . . . . ?
C8 C7 C6 C1 -124.1(5) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C43 C48 C47 C46 -1.0(6) . . . . ?
C43 C42 C41 C40 57.3(6) . . . . ?
C43 C42 C41 C36 -123.4(5) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C16 C33 C34 C35 -0.8(6) . . . . ?
C35 C14 C15 C16 -0.7(6) . . . . ?
C35 C14 C13 C8 -1.9(4) . . . . ?
C35 C14 C13 C12 176.5(4) . . . . ?
C35 C7 C6 C5 -124.4(5) . . . . ?
C35 C7 C6 C1 55.0(6) . . . . ?
C33 C32 C27 C28 -179.4(4) . . . . ?
C33 C32 C27 C17 0.5(5) . . . . ?
C33 C32 C31 C30 178.8(4) . . . . ?
C33 C16 C15 C14 -0.6(6) . . . . ?
C33 C16 C17 C27 -0.4(5) . . . . ?
C33 C16 C17 C18 179.2(4) . . . . ?
C68 C67 C66 C65 -179.9(4) . . . . ?
C68 C67 C62 C52 0.3(5) . . . . ?
C68 C67 C62 C63 -179.4(4) . . . . ?
C68 C69 C70 C49 -0.9(6) . . . . ?
C68 C69 C70 C42 176.0(4) . . . . ?
C68 C51 C50 C49 -0.6(6) . . . . ?
C68 C51 C52 C62 -0.1(5) . . . . ?
C68 C51 C52 C53 178.8(4) . . . . ?
C34 C35 C7 C8 -179.0(4) . . . . ?
C34 C35 C7 C6 1.8(7) . . . . ?
C48 C49 C70 C69 -179.7(4) . . . . ?
C48 C49 C70 C42 2.8(5) . . . . ?
C48 C49 C50 C51 -179.2(4) . . . . ?
C48 C43 C42 C70 0.6(5) . . . . ?
C48 C43 C42 C41 179.5(4) . . . . ?
C48 C43 C44 C45 -0.6(6) . . . . ?
C48 C47 C46 C45 0.2(7) . . . . ?
C27 C32 C33 C16 -0.7(4) . . . . ?
C27 C32 C33 C34 177.1(4) . . . . ?
C27 C32 C31 C30 0.2(6) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C66 C67 C68 C69 -1.9(8) . . . . ?
C66 C67 C68 C51 -179.7(4) . . . . ?
C66 C67 C62 C52 179.7(4) . . . . ?
C66 C67 C62 C63 0.0(6) . . . . ?
C66 C65 C64 C63 0.8(7) . . . . ?
C50 C49 C70 C69 1.4(6) . . . . ?
C50 C49 C70 C42 -176.1(4) . . . . ?
C50 C49 C48 C43 176.4(4) . . . . ?
C50 C49 C48 C47 -4.0(8) . . . . ?
C50 C51 C68 C67 179.2(4) . . . . ?
C50 C51 C68 C69 1.1(6) . . . . ?
C50 C51 C52 C62 -178.9(4) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C15 C14 C35 C34 1.3(6) . . . . ?
C15 C14 C35 C7 -177.0(4) . . . . ?
C15 C14 C13 C8 176.7(4) . . . . ?
C15 C14 C13 C12 -4.9(8) . . . . ?
C15 C16 C33 C32 179.5(3) . . . . ?
C15 C16 C33 C34 1.4(6) . . . . ?
C15 C16 C17 C27 -179.0(4) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C31 C32 C33 C16 -179.5(4) . . . . ?
C31 C32 C33 C34 -1.7(8) . . . . ?
C31 C32 C27 C28 -0.5(6) . . . . ?
C31 C32 C27 C17 179.4(4) . . . . ?
C31 C30 C29 C28 -0.6(7) . . . . ?
C62 C67 C68 C69 177.5(4) . . . . ?
C62 C67 C68 C51 -0.3(4) . . . . ?
C62 C67 C66 C65 0.8(6) . . . . ?
C62 C52 C53 C60 -76.9(5) . . . . ?
C62 C52 C53 C54 104.7(5) . . . . ?
C62 C63 C64 C65 0.1(7) . . . . ?
C7 C8 C13 C14 1.4(4) . . . . ?
C7 C8 C13 C12 -177.3(4) . . . . ?
C7 C8 C9 C10 177.9(4) . . . . ?
C7 C35 C34 C33 177.4(4) . . . . ?
C7 C6 C5 F5 0.8(6) . . . . ?
C7 C6 C5 C4 179.3(4) . . . . ?
C7 C6 C1 F1 2.6(6) . . . . ?
C7 C6 C1 C2 -179.5(4) . . . . ?
C13 C14 C35 C34 -179.9(4) . . . . ?
C13 C14 C35 C7 1.7(4) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C13 C8 C7 C35 -0.3(5) . . . . ?
C13 C8 C7 C6 179.0(4) . . . . ?
C13 C8 C9 C10 0.1(6) . . . . ?
C13 C12 C11 C10 -0.3(7) . . . . ?
C52 C51 C68 C67 0.2(5) . . . . ?
C52 C51 C68 C69 -177.9(4) . . . . ?
C52 C51 C50 C49 178.1(4) . . . . ?
C52 C62 C63 C64 179.9(4) . . . . ?
C52 C53 C54 C56 177.6(4) . . . . ?
C52 C53 C54 C55 -4.6(6) . . . . ?
C25 C18 C17 C16 106.9(5) . . . . ?
C25 C18 C17 C27 -73.6(6) . . . . ?
C25 C18 C19 C21 -3.4(6) . . . . ?
C25 C18 C19 C20 176.0(4) . . . . ?
C25 C23 C22 C21 -1.1(7) . . . . ?
C25 C23 C22 C24 177.6(4) . . . . ?
C42 C43 C48 C49 1.1(5) . . . . ?
C42 C43 C48 C47 -178.5(4) . . . . ?
C42 C43 C44 C45 179.0(5) . . . . ?
C42 C41 C40 F10 0.4(6) . . . . ?
C42 C41 C40 C39 -180.0(4) . . . . ?
C42 C41 C36 F6 1.4(6) . . . . ?
C42 C41 C36 C37 -179.9(4) . . . . ?
C18 C25 C23 C22 -0.6(7) . . . . ?
C18 C19 C21 C22 1.7(7) . . . . ?
C28 C27 C17 C16 179.8(4) . . . . ?
C28 C27 C17 C18 0.2(7) . . . . ?
C63 C62 C52 C51 179.5(4) . . . . ?
C63 C62 C52 C53 0.6(7) . . . . ?
C44 C43 C48 C49 -179.1(4) . . . . ?
C44 C43 C48 C47 1.2(6) . . . . ?
C44 C43 C42 C70 -179.1(4) . . . . ?
C44 C43 C42 C41 -0.1(7) . . . . ?
C44 C45 C46 C47 0.4(8) . . . . ?
C17 C16 C33 C32 0.7(5) . . . . ?
C17 C16 C33 C34 -177.3(4) . . . . ?
C17 C16 C15 C14 177.8(4) . . . . ?
C17 C27 C28 C29 -179.7(4) . . . . ?
C17 C18 C19 C21 177.0(4) . . . . ?
C17 C18 C19 C20 -3.6(7) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C6 C5 C4 F4 -179.2(4) . . . . ?
C6 C5 C4 C3 0.8(7) . . . . ?
C9 C8 C7 C35 -178.3(4) . . . . ?
C9 C8 C7 C6 1.0(7) . . . . ?
C9 C8 C13 C14 179.6(4) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C60 C53 C54 C56 -0.8(6) . . . . ?
C60 C53 C54 C55 177.0(4) . . . . ?
C60 C59 C57 C56 -1.7(7) . . . . ?
C60 C59 C57 C58 177.3(4) . . . . ?
C53 C60 C59 C57 0.1(7) . . . . ?
C53 C54 C56 C57 -0.9(7) . . . . ?
C40 C41 C36 F6 -179.2(4) . . . . ?
C40 C41 C36 C37 -0.5(6) . . . . ?
C40 C39 C38 F8 -179.1(4) . . . . ?
C40 C39 C38 C37 -0.3(7) . . . . ?
C23 C25 C18 C17 -177.5(4) . . . . ?
C23 C25 C18 C19 2.9(6) . . . . ?
C23 C22 C21 C19 0.6(7) . . . . ?
C5 C6 C1 F1 -177.9(4) . . . . ?
C5 C6 C1 C2 0.0(6) . . . . ?
C5 C4 C3 F3 -179.7(4) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C11 C12 C13 C14 -179.2(4) . . . . ?
C11 C12 C13 C8 -0.9(6) . . . . ?
C59 C60 C53 C52 -177.2(4) . . . . ?
C59 C60 C53 C54 1.2(6) . . . . ?
C59 C57 C56 C54 2.1(7) . . . . ?
C19 C18 C17 C16 -73.6(6) . . . . ?
C19 C18 C17 C27 106.0(5) . . . . ?
C61 C60 C53 C52 1.2(6) . . . . ?
C61 C60 C53 C54 179.7(4) . . . . ?
C61 C60 C59 C57 -178.4(4) . . . . ?
C36 C41 C40 F10 -179.0(4) . . . . ?
C36 C41 C40 C39 0.6(6) . . . . ?
C36 C37 C38 F8 179.2(4) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C1 C6 C5 F5 -178.7(4) . . . . ?
C1 C6 C5 C4 -0.2(7) . . . . ?
C1 C2 C3 F3 179.5(4) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C38 C39 C40 F10 179.4(4) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C38 C37 C36 F6 178.8(4) . . . . ?
C38 C37 C36 C41 0.1(7) . . . . ?
C3 C2 C1 F1 177.5(4) . . . . ?
C3 C2 C1 C6 -0.4(7) . . . . ?
C26 C25 C18 C17 -1.1(6) . . . . ?
C26 C25 C18 C19 179.3(4) . . . . ?
C26 C25 C23 C22 -177.0(4) . . . . ?
C20 C19 C21 C22 -177.8(4) . . . . ?
C58 C57 C56 C54 -176.9(4) . . . . ?
C55 C54 C56 C57 -178.7(4) . . . . ?
C24 C22 C21 C19 -178.2(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.440(2)
2 0.560(2)
