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#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014945.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_7014945
loop_
_publ_author_name
'Capel, Victoria L.'
'Dillon, Keith B.'
'Goeta, Andrés E'
'Howard, Judith A. K.'
'Monks, Philippa K.'
'Probert, Michael R.'
'Shepherd, Helena J.'
'Zorina, Natalia V.'
_publ_section_title
;
 Stereochemically inactive lone pairs in phosphorus(iii) compounds: the
 characterisation of some derivatives with the 2,5-(CF(3))(2)C(6)H(3)
 (Ar) substituent and their complexation behaviour towards Pt(ii)
 species.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1808
_journal_page_last               1816
_journal_paper_doi               10.1039/c0dt01313g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H6 Cl F12 P'
_chemical_formula_sum            'C16 H6 Cl F12 P'
_chemical_formula_weight         492.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.765(3)
_cell_angle_beta                 72.896(3)
_cell_angle_gamma                78.100(3)
_cell_formula_units_Z            2
_cell_length_a                   8.400(2)
_cell_length_b                   10.220(3)
_cell_length_c                   11.474(3)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.47
_cell_volume                     891.5(4)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER SMART CCD 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.100987
_diffrn_orient_matrix_UB_12      0.044677
_diffrn_orient_matrix_UB_13      0.00546
_diffrn_orient_matrix_UB_21      0.006997
_diffrn_orient_matrix_UB_22      0.003411
_diffrn_orient_matrix_UB_23      0.054232
_diffrn_orient_matrix_UB_31      0.034737
_diffrn_orient_matrix_UB_32      -0.056338
_diffrn_orient_matrix_UB_33      -0.007615
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9022
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.738833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0373 before and 0.0307 after correction.
The Ratio of minimum to maximum transmission is 0.738833.
The λ/2 correction factor is 0.0000
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0333P)²+1.1498P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2954
_reflns_number_total             4696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01313G.TXT
_cod_data_source_block           AR2PCL
_cod_original_cell_volume        891.4(4)
_cod_database_code               7014945
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.40867(10) 0.63311(8) 0.05018(7) 0.01834(19) Uani 1 1 d . . .
Cl1 Cl 0.64435(10) 0.65757(9) 0.05598(8) 0.0283(2) Uani 1 1 d . . .
F7B3 F 0.2611(3) 0.7916(2) -0.18224(18) 0.0322(5) Uani 1 1 d . . .
F7B1 F 0.5052(3) 0.8413(2) -0.19822(19) 0.0392(5) Uani 1 1 d . . .
F7A3 F -0.0489(3) 0.4458(2) 0.1857(2) 0.0508(7) Uani 1 1 d . . .
F7B2 F 0.3140(3) 1.0017(2) -0.26076(19) 0.0532(7) Uani 1 1 d . . .
F7A2 F -0.0846(3) 0.6342(3) 0.2420(2) 0.0513(7) Uani 1 1 d . . .
F8A2 F 0.4578(3) 0.2922(3) 0.6021(2) 0.0492(6) Uani 1 1 d . . .
C1A C 0.3319(4) 0.5240(3) 0.2114(3) 0.0168(6) Uani 1 1 d . . .
C2B C 0.2441(4) 0.8377(3) 0.1840(3) 0.0198(6) Uani 1 1 d . . .
H2B H 0.2598 0.7683 0.2574 0.024 Uiso 1 1 calc R . .
F8A3 F 0.6586(3) 0.3591(3) 0.4441(2) 0.0670(9) Uani 1 1 d . . .
C1B C 0.3024(4) 0.8073(3) 0.0669(3) 0.0186(6) Uani 1 1 d . . .
C2A C 0.4448(4) 0.4614(3) 0.2874(3) 0.0211(7) Uani 1 1 d . . .
H2A H 0.5567 0.4831 0.2594 0.025 Uiso 1 1 calc R . .
F8A1 F 0.5696(3) 0.1667(3) 0.4736(2) 0.0599(8) Uani 1 1 d . . .
C6B C 0.2793(4) 0.9128(3) -0.0402(3) 0.0234(7) Uani 1 1 d . . .
C3B C 0.1629(4) 0.9687(3) 0.1950(3) 0.0215(7) Uani 1 1 d . A .
C7A C 0.0314(4) 0.5439(3) 0.1878(3) 0.0253(7) Uani 1 1 d . . .
C3A C 0.3948(4) 0.3679(3) 0.4031(3) 0.0222(7) Uani 1 1 d . . .
C8B C 0.1024(4) 0.9973(3) 0.3232(3) 0.0283(8) Uani 1 1 d D . .
C6A C 0.1678(4) 0.4870(3) 0.2572(3) 0.0191(6) Uani 1 1 d . . .
C5B C 0.1994(4) 1.0440(3) -0.0289(3) 0.0286(8) Uani 1 1 d . A .
H5B H 0.1857 1.1148 -0.1020 0.034 Uiso 1 1 calc R . .
C4B C 0.1396(4) 1.0712(3) 0.0893(3) 0.0271(8) Uani 1 1 d . . .
H4B H 0.0830 1.1599 0.0973 0.033 Uiso 1 1 calc R A .
C5A C 0.1206(4) 0.3937(3) 0.3732(3) 0.0262(7) Uani 1 1 d . . .
H5A H 0.0090 0.3713 0.4025 0.031 Uiso 1 1 calc R . .
C7B C 0.3398(5) 0.8878(3) -0.1701(3) 0.0295(8) Uani 1 1 d . . .
C4A C 0.2337(4) 0.3329(3) 0.4468(3) 0.0273(8) Uani 1 1 d . . .
H4A H 0.2011 0.2685 0.5257 0.033 Uiso 1 1 calc R . .
C8A C 0.5210(5) 0.2970(4) 0.4801(3) 0.0312(8) Uani 1 1 d . . .
F8B8 F 0.2115(10) 0.9500(9) 0.3875(8) 0.0295(5) Uiso 0.25 1 d PD A 1
F8B9 F 0.0672(10) 1.1372(7) 0.3064(8) 0.0295(5) Uiso 0.25 1 d PD A 1
F8B7 F -0.0452(9) 0.9477(9) 0.3795(7) 0.0295(5) Uiso 0.25 1 d PD A 1
F8B1 F 0.0140(5) 0.8992(4) 0.4057(4) 0.0295(5) Uiso 0.50 1 d PD A 2
F8B2 F 0.2355(6) 1.0003(4) 0.3674(5) 0.0295(5) Uiso 0.50 1 d PD A 2
F8B3 F 0.0057(5) 1.1214(4) 0.3221(4) 0.0295(5) Uiso 0.50 1 d PD A 2
F8B4 F 0.0804(11) 0.8757(7) 0.4229(7) 0.0295(5) Uiso 0.25 1 d PD A 3
F8B5 F 0.2125(11) 1.0425(9) 0.3611(9) 0.0295(5) Uiso 0.25 1 d PD A 3
F8B6 F -0.0392(9) 1.0789(8) 0.3464(8) 0.0295(5) Uiso 0.25 1 d PD A 3
F7A1 F 0.0855(2) 0.6132(2) 0.06735(17) 0.0300(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
F7B3 C7B C6B 112.2(3) . . ?
F7B1 C7B F7B3 106.0(3) . . ?
F7B1 C7B C6B 112.1(3) . . ?
F7A3 C7A F7A2 106.9(3) . . ?
F7A3 C7A C6A 112.4(3) . . ?
F7A3 C7A F7A1 106.3(3) . . ?
F7B2 C7B F7B3 106.2(3) . . ?
F7B2 C7B F7B1 107.2(3) . . ?
F7B2 C7B C6B 112.8(3) . . ?
F7A2 C7A C6A 111.2(3) . . ?
F7A2 C7A F7A1 105.2(3) . . ?
F8A2 C8A C3A 112.2(3) . . ?
C1A P1 Cl1 101.12(10) . . ?
C1A C2A H2A 119.6 . . ?
C1A C6A C7A 124.0(3) . . ?
C2B C1B P1 121.6(2) . . ?
C2B C1B C6B 118.2(3) . . ?
C2B C3B C8B 119.2(3) . . ?
F8A3 C8A F8A2 106.1(3) . . ?
F8A3 C8A C3A 113.2(3) . . ?
C1B P1 Cl1 97.26(10) . . ?
C1B P1 C1A 101.61(13) . . ?
C1B C2B H2B 119.6 . . ?
C1B C2B C3B 120.9(3) . . ?
C1B C6B C7B 121.2(3) . . ?
C2A C1A P1 119.7(2) . . ?
C2A C1A C6A 117.1(3) . . ?
C2A C3A C8A 119.8(3) . . ?
F8A1 C8A F8A2 105.9(3) . . ?
F8A1 C8A F8A3 107.5(3) . . ?
F8A1 C8A C3A 111.4(3) . . ?
C6B C1B P1 120.1(2) . . ?
C6B C5B H5B 120.0 . . ?
C3B C2B H2B 119.6 . . ?
C3B C4B C5B 119.8(3) . . ?
C3B C4B H4B 120.1 . . ?
C3A C2A C1A 120.9(3) . . ?
C3A C2A H2A 119.6 . . ?
C3A C4A C5A 118.6(3) . . ?
C3A C4A H4A 120.7 . . ?
C6A C1A P1 122.8(2) . . ?
C6A C5A H5A 119.5 . . ?
C5B C6B C1B 120.7(3) . . ?
C5B C6B C7B 118.1(3) . . ?
C5B C4B H4B 120.1 . . ?
C4B C3B C2B 120.4(3) . . ?
C4B C3B C8B 120.4(3) . . ?
C4B C5B C6B 120.0(3) . . ?
C4B C5B H5B 120.0 . . ?
C5A C6A C1A 121.1(3) . . ?
C5A C6A C7A 114.9(3) . . ?
C5A C4A H4A 120.7 . . ?
C4A C3A C2A 121.4(3) . . ?
C4A C3A C8A 118.8(3) . . ?
C4A C5A C6A 121.1(3) . . ?
C4A C5A H5A 119.5 . . ?
F8B8 C8B C3B 112.2(5) . . ?
F8B8 C8B F8B9 109.5(6) . . ?
F8B8 C8B F8B7 113.6(6) . . ?
F8B8 C8B F8B1 85.7(5) . . ?
F8B8 C8B F8B2 23.7(4) . . ?
F8B8 C8B F8B3 123.2(5) . . ?
F8B8 C8B F8B4 60.5(5) . . ?
F8B8 C8B F8B5 40.4(5) . . ?
F8B8 C8B F8B6 129.5(6) . . ?
F8B9 C8B C3B 107.7(4) . . ?
F8B9 C8B F8B2 88.5(4) . . ?
F8B9 C8B F8B4 138.6(6) . . ?
F8B7 C8B C3B 107.7(4) . . ?
F8B7 C8B F8B9 105.9(5) . . ?
F8B7 C8B F8B2 132.5(5) . . ?
F8B7 C8B F8B3 83.4(4) . . ?
F8B7 C8B F8B4 55.7(5) . . ?
F8B1 C8B C3B 111.0(3) . . ?
F8B1 C8B F8B9 128.5(5) . . ?
F8B1 C8B F8B7 30.0(3) . . ?
F8B1 C8B F8B2 107.8(4) . . ?
F8B1 C8B F8B3 108.4(4) . . ?
F8B1 C8B F8B4 25.9(3) . . ?
F8B1 C8B F8B5 117.9(5) . . ?
F8B2 C8B C3B 110.4(3) . . ?
F8B2 C8B F8B4 83.5(4) . . ?
F8B3 C8B C3B 112.7(3) . . ?
F8B3 C8B F8B9 22.7(3) . . ?
F8B3 C8B F8B2 106.4(3) . . ?
F8B3 C8B F8B4 125.5(5) . . ?
F8B4 C8B C3B 113.1(4) . . ?
F8B5 C8B C3B 116.1(5) . . ?
F8B5 C8B F8B9 70.3(5) . . ?
F8B5 C8B F8B7 135.1(6) . . ?
F8B5 C8B F8B2 18.2(4) . . ?
F8B5 C8B F8B3 88.5(5) . . ?
F8B5 C8B F8B4 96.6(5) . . ?
F8B6 C8B C3B 117.6(4) . . ?
F8B6 C8B F8B9 47.9(5) . . ?
F8B6 C8B F8B7 58.1(5) . . ?
F8B6 C8B F8B1 84.0(5) . . ?
F8B6 C8B F8B2 121.9(5) . . ?
F8B6 C8B F8B3 25.3(4) . . ?
F8B6 C8B F8B4 104.6(5) . . ?
F8B6 C8B F8B5 106.2(6) . . ?
F7A1 C7A C6A 114.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Cl1 2.0681(12) . ?
P1 C1A 1.858(3) . ?
P1 C1B 1.858(3) . ?
F7B3 C7B 1.351(4) . ?
F7B1 C7B 1.348(4) . ?
F7A3 C7A 1.328(4) . ?
F7B2 C7B 1.340(4) . ?
F7A2 C7A 1.342(4) . ?
F8A2 C8A 1.334(4) . ?
C1A C2A 1.405(4) . ?
C1A C6A 1.410(4) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.392(4) . ?
C2B C3B 1.395(4) . ?
F8A3 C8A 1.332(4) . ?
C1B C6B 1.407(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.392(4) . ?
F8A1 C8A 1.327(4) . ?
C6B C5B 1.395(5) . ?
C6B C7B 1.507(5) . ?
C3B C8B 1.503(5) . ?
C3B C4B 1.382(4) . ?
C7A C6A 1.508(4) . ?
C7A F7A1 1.343(4) . ?
C3A C4A 1.380(5) . ?
C3A C8A 1.511(5) . ?
C8B F8B8 1.274(7) . ?
C8B F8B9 1.365(7) . ?
C8B F8B7 1.343(7) . ?
C8B F8B1 1.336(5) . ?
C8B F8B2 1.366(5) . ?
C8B F8B3 1.357(5) . ?
C8B F8B4 1.420(7) . ?
C8B F8B5 1.339(8) . ?
C8B F8B6 1.310(7) . ?
C6A C5A 1.389(4) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.390(5) . ?
C4B H4B 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.386(5) . ?
C4A H4A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1A C2A C3A -173.3(2) . . . . ?
P1 C1A C6A C7A -7.3(4) . . . . ?
P1 C1A C6A C5A 173.2(2) . . . . ?
P1 C1B C6B C5B 179.9(3) . . . . ?
P1 C1B C6B C7B -0.1(4) . . . . ?
Cl1 P1 C1A C2A -12.5(3) . . . . ?
Cl1 P1 C1A C6A 175.2(2) . . . . ?
Cl1 P1 C1B C2B -81.3(3) . . . . ?
Cl1 P1 C1B C6B 98.5(3) . . . . ?
F7A3 C7A C6A C1A 133.4(3) . . . . ?
F7A3 C7A C6A C5A -47.1(4) . . . . ?
F7A2 C7A C6A C1A -106.8(3) . . . . ?
F7A2 C7A C6A C5A 72.8(4) . . . . ?
C1A P1 C1B C2B 21.7(3) . . . . ?
C1A P1 C1B C6B -158.5(3) . . . . ?
C1A C2A C3A C4A 0.4(5) . . . . ?
C1A C2A C3A C8A 177.1(3) . . . . ?
C1A C6A C5A C4A -0.8(5) . . . . ?
C2B C1B C6B C5B -0.3(5) . . . . ?
C2B C1B C6B C7B 179.7(3) . . . . ?
C2B C3B C8B F8B8 44.5(6) . . . . ?
C2B C3B C8B F8B9 165.1(4) . . . . ?
C2B C3B C8B F8B7 -81.2(5) . . . . ?
C2B C3B C8B F8B1 -49.5(4) . . . . ?
C2B C3B C8B F8B2 69.9(4) . . . . ?
C2B C3B C8B F8B3 -171.3(3) . . . . ?
C2B C3B C8B F8B4 -21.6(5) . . . . ?
C2B C3B C8B F8B5 88.8(5) . . . . ?
C2B C3B C8B F8B6 -143.8(5) . . . . ?
C2B C3B C4B C5B -0.8(5) . . . . ?
C1B P1 C1A C2A -112.4(3) . . . . ?
C1B P1 C1A C6A 75.3(3) . . . . ?
C1B C2B C3B C8B -179.8(3) . . . . ?
C1B C2B C3B C4B -0.3(5) . . . . ?
C1B C6B C5B C4B -0.8(5) . . . . ?
C1B C6B C7B F7B3 63.1(4) . . . . ?
C1B C6B C7B F7B1 -56.0(4) . . . . ?
C1B C6B C7B F7B2 -177.0(3) . . . . ?
C2A C1A C6A C7A -179.8(3) . . . . ?
C2A C1A C6A C5A 0.7(4) . . . . ?
C2A C3A C4A C5A -0.5(5) . . . . ?
C2A C3A C8A F8A2 137.1(3) . . . . ?
C2A C3A C8A F8A3 17.0(5) . . . . ?
C2A C3A C8A F8A1 -104.3(4) . . . . ?
C6B C5B C4B C3B 1.4(5) . . . . ?
C3B C2B C1B P1 -179.3(2) . . . . ?
C3B C2B C1B C6B 0.9(5) . . . . ?
C7A C6A C5A C4A 179.7(3) . . . . ?
C8B C3B C4B C5B 178.7(3) . . . . ?
C6A C1A C2A C3A -0.5(4) . . . . ?
C6A C5A C4A C3A 0.6(5) . . . . ?
C5B C6B C7B F7B3 -116.9(3) . . . . ?
C5B C6B C7B F7B1 124.0(3) . . . . ?
C5B C6B C7B F7B2 3.0(5) . . . . ?
C4B C3B C8B F8B8 -135.0(5) . . . . ?
C4B C3B C8B F8B9 -14.4(5) . . . . ?
C4B C3B C8B F8B7 99.3(5) . . . . ?
C4B C3B C8B F8B1 131.0(4) . . . . ?
C4B C3B C8B F8B2 -109.5(4) . . . . ?
C4B C3B C8B F8B3 9.3(5) . . . . ?
C4B C3B C8B F8B4 158.9(5) . . . . ?
C4B C3B C8B F8B5 -90.7(5) . . . . ?
C4B C3B C8B F8B6 36.7(6) . . . . ?
C7B C6B C5B C4B 179.2(3) . . . . ?
C4A C3A C8A F8A2 -46.1(4) . . . . ?
C4A C3A C8A F8A3 -166.2(3) . . . . ?
C4A C3A C8A F8A1 72.5(4) . . . . ?
C8A C3A C4A C5A -177.2(3) . . . . ?
F7A1 C7A C6A C1A 12.1(5) . . . . ?
F7A1 C7A C6A C5A -168.4(3) . . . . ?
