#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052368.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_7052368
loop_
_publ_author_name
'Olivier Jeannin'
'Marc Fourmigué'
_publ_section_title
;
 Perylene salts of unsymmetrical nickel and gold dithiolene complexes
 with 3 ∶ 2 stoichiometry: conformational polymorphism and
 strong antiferromagnetic interactions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1774
_journal_paper_doi               10.1039/b608420f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         '1.5(C20 H12), C8 F6 N2 Ni S4'
_chemical_formula_sum            'C38 H18 F6 N2 Ni S4'
_chemical_formula_weight         803.49
_chemical_name_common            (perylene)1.5,[Ni(tfadt)2]
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                113.253(13)
_cell_angle_beta                 103.614(14)
_cell_angle_gamma                94.149(14)
_cell_formula_units_Z            2
_cell_length_a                   10.8853(14)
_cell_length_b                   12.6566(14)
_cell_length_c                   13.1882(16)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.8
_cell_volume                     1594.4(4)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Rotation, phi incr. 1.8 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15531
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 8 = 512 sampling points was used
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                2597
_reflns_number_total             5735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608420f.txt
_cod_data_source_block           ojec111
_cod_original_cell_volume        1594.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052368
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.9137
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.59763(7) 0.47401(5) 0.39947(6) 0.0522(2) Uani 1 1 d . . .
S1 S 0.74380(13) 0.58598(10) 0.55468(11) 0.0624(4) Uani 1 1 d . . .
S2 S 0.55593(13) 0.61705(10) 0.35788(12) 0.0654(4) Uani 1 1 d . . .
S3 S 0.45089(14) 0.36344(10) 0.24459(12) 0.0657(4) Uani 1 1 d . . .
S4 S 0.64302(13) 0.32896(10) 0.43700(11) 0.0600(4) Uani 1 1 d . . .
C1 C 0.7428(5) 0.7234(4) 0.5547(5) 0.0601(13) Uani 1 1 d . . .
C2 C 0.6612(5) 0.7351(4) 0.4680(5) 0.0580(13) Uani 1 1 d . . .
C3 C 0.6524(6) 0.8502(4) 0.4585(6) 0.0692(15) Uani 1 1 d . . .
C4 C 0.8340(6) 0.8166(5) 0.6514(5) 0.0771(16) Uani 1 1 d . . .
C5 C 0.4630(5) 0.2248(4) 0.2367(5) 0.0615(13) Uani 1 1 d . . .
C6 C 0.5469(5) 0.2104(4) 0.3192(5) 0.0591(13) Uani 1 1 d . . .
C7 C 0.3756(7) 0.1306(5) 0.1354(6) 0.092(2) Uani 1 1 d . . .
C8 C 0.5667(7) 0.0921(5) 0.3106(6) 0.0767(18) Uani 1 1 d . . .
C1A C 0.7011(6) 0.3076(5) 0.0797(5) 0.0723(16) Uani 1 1 d . . .
C2A C 0.7411(7) 0.2342(5) 0.1321(6) 0.090(2) Uani 1 1 d . . .
H2A H 0.7043 0.1551 0.0957 0.108 Uiso 1 1 calc R . .
C3A C 0.8327(7) 0.2766(5) 0.2351(7) 0.090(2) Uani 1 1 d . . .
H3A H 0.8584 0.2264 0.2686 0.108 Uiso 1 1 calc R . .
C4A C 0.8888(6) 0.3948(5) 0.2913(5) 0.0769(16) Uani 1 1 d . . .
H4A H 0.9519 0.4224 0.3617 0.092 Uiso 1 1 calc R . .
C5A C 0.8520(5) 0.4727(4) 0.2437(4) 0.0557(12) Uani 1 1 d . . .
C6A C 0.9079(4) 0.5972(4) 0.3010(4) 0.0547(12) Uani 1 1 d . . .
C7A C 0.9999(5) 0.6457(5) 0.4090(5) 0.0724(15) Uani 1 1 d . . .
H7A H 1.0255 0.5982 0.4457 0.087 Uiso 1 1 calc R . .
C8A C 1.0532(6) 0.7635(6) 0.4618(5) 0.0854(19) Uani 1 1 d . . .
H8A H 1.1135 0.7946 0.5340 0.102 Uiso 1 1 calc R . .
C9A C 1.0182(6) 0.8343(5) 0.4090(6) 0.0807(18) Uani 1 1 d . . .
H9A H 1.0571 0.9128 0.4450 0.097 Uiso 1 1 calc R . .
C10A C 0.9260(5) 0.7923(4) 0.3027(5) 0.0658(14) Uani 1 1 d . . .
C11A C 0.8900(6) 0.8643(5) 0.2487(6) 0.0824(18) Uani 1 1 d . . .
H11A H 0.9275 0.9433 0.2849 0.099 Uiso 1 1 calc R . .
C12A C 0.8017(7) 0.8221(5) 0.1447(7) 0.0859(19) Uani 1 1 d . . .
H12A H 0.7787 0.8723 0.1105 0.103 Uiso 1 1 calc R . .
C13A C 0.7442(5) 0.7038(5) 0.0876(5) 0.0739(15) Uani 1 1 d . . .
H13A H 0.6837 0.6762 0.0157 0.089 Uiso 1 1 calc R . .
C14A C 0.7766(5) 0.6264(4) 0.1372(4) 0.0544(12) Uani 1 1 d . . .
C15A C 0.7198(4) 0.5015(4) 0.0804(4) 0.0560(12) Uani 1 1 d . . .
C16A C 0.6282(5) 0.4526(5) -0.0288(5) 0.0726(15) Uani 1 1 d . . .
H16A H 0.6042 0.5000 -0.0660 0.087 Uiso 1 1 calc R . .
C17A C 0.5734(6) 0.3349(6) -0.0815(6) 0.090(2) Uani 1 1 d . . .
H17A H 0.5126 0.3043 -0.1534 0.108 Uiso 1 1 calc R . .
C18A C 0.6079(6) 0.2640(6) -0.0292(6) 0.088(2) Uani 1 1 d . . .
H18A H 0.5695 0.1853 -0.0655 0.105 Uiso 1 1 calc R . .
C19A C 0.7579(5) 0.4291(4) 0.1361(5) 0.0577(13) Uani 1 1 d . . .
C20A C 0.8686(5) 0.6701(4) 0.2458(4) 0.0537(12) Uani 1 1 d . . .
C1B C 1.0945(4) 0.5482(4) 0.1107(4) 0.0488(11) Uani 1 1 d . . .
C2B C 1.1851(5) 0.5973(5) 0.2193(4) 0.0648(14) Uani 1 1 d . . .
H2B H 1.2097 0.5496 0.2562 0.078 Uiso 1 1 calc R . .
C3B C 1.2389(5) 0.7148(5) 0.2731(5) 0.0734(16) Uani 1 1 d . . .
H3B H 1.2988 0.7456 0.3455 0.088 Uiso 1 1 calc R . .
C4B C 1.2044(5) 0.7854(5) 0.2205(5) 0.0742(17) Uani 1 1 d . . .
H4B H 1.2428 0.8641 0.2571 0.089 Uiso 1 1 calc R . .
C5B C 1.1119(5) 0.7429(4) 0.1116(4) 0.0600(13) Uani 1 1 d . . .
C6B C 1.0552(4) 0.6203(4) 0.0551(4) 0.0484(11) Uani 1 1 d . . .
C7B C 0.9628(4) 0.5761(4) -0.0545(4) 0.0486(11) Uani 1 1 d . . .
C8B C 0.9289(5) 0.6538(5) -0.1035(5) 0.0680(14) Uani 1 1 d . . .
H8B H 0.8678 0.6260 -0.1750 0.082 Uiso 1 1 calc R . .
C9B C 0.9848(6) 0.7716(5) -0.0472(6) 0.0763(17) Uani 1 1 d . . .
H9B H 0.9609 0.8215 -0.0817 0.092 Uiso 1 1 calc R . .
C10B C 1.0735(6) 0.8147(5) 0.0568(6) 0.0761(17) Uani 1 1 d . . .
H10B H 1.1100 0.8939 0.0928 0.091 Uiso 1 1 calc R . .
F1 F 0.6434(17) 0.8394(11) 0.3521(8) 0.092(6) Uani 0.50 1 d P . .
F2 F 0.556(3) 0.8911(19) 0.481(3) 0.161(13) Uani 0.50 1 d P . .
F3 F 0.7531(14) 0.9287(12) 0.5186(17) 0.106(5) Uani 0.50 1 d P . .
F'1 F 0.721(4) 0.871(2) 0.407(4) 0.247(15) Uani 0.50 1 d P . .
F'2 F 0.5394(16) 0.8646(17) 0.426(3) 0.176(15) Uani 0.50 1 d P . .
F'3 F 0.691(4) 0.9413(14) 0.5616(16) 0.182(10) Uani 0.50 1 d P . .
F4 F 0.6374(13) 0.0935(12) 0.4145(11) 0.078(3) Uani 0.50 1 d P . .
F'4 F 0.629(3) 0.0876(16) 0.391(2) 0.228(14) Uani 0.50 1 d P . .
F5 F 0.4592(9) 0.0149(7) 0.2780(7) 0.075(3) Uani 0.50 1 d P . .
F'5 F 0.444(2) 0.0220(16) 0.271(2) 0.299(15) Uani 0.50 1 d P . .
F6 F 0.600(3) 0.0279(17) 0.223(3) 0.242(13) Uani 0.50 1 d P . .
F'6 F 0.638(2) 0.0481(12) 0.2420(17) 0.143(7) Uani 0.50 1 d P . .
N1 N 0.9077(6) 0.8868(5) 0.7280(5) 0.119(2) Uani 1 1 d . . .
N2 N 0.3099(8) 0.0591(5) 0.0537(6) 0.164(3) 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
S3 Ni S2 87.40(6) . . ?
S3 Ni S1 179.51(6) . . ?
S2 Ni S1 92.17(6) . . ?
S3 Ni S4 92.21(6) . . ?
S2 Ni S4 178.07(7) . . ?
S1 Ni S4 88.23(6) . . ?
C1 S1 Ni 103.2(2) . . ?
C2 S2 Ni 103.9(2) . . ?
C5 S3 Ni 102.8(2) . . ?
C6 S4 Ni 103.43(19) . . ?
C2 C1 C4 125.3(5) . . ?
C2 C1 S1 119.9(4) . . ?
C4 C1 S1 114.8(4) . . ?
C1 C2 C3 124.5(5) . . ?
C1 C2 S2 120.8(4) . . ?
C3 C2 S2 114.6(4) . . ?
F'1 C3 F2 129.7(14) . . ?
F'1 C3 F'2 112.9(18) . . ?
F2 C3 F'2 29.4(17) . . ?
F'1 C3 F3 63(2) . . ?
F2 C3 F3 109.2(13) . . ?
F'2 C3 F3 127.8(11) . . ?
F'1 C3 F'3 103.9(16) . . ?
F2 C3 F'3 71.7(12) . . ?
F'2 C3 F'3 98.9(13) . . ?
F3 C3 F'3 43.3(12) . . ?
F'1 C3 F1 42(2) . . ?
F2 C3 F1 104.7(15) . . ?
F'2 C3 F1 78.1(16) . . ?
F3 C3 F1 102.3(10) . . ?
F'3 C3 F1 133.0(13) . . ?
F'1 C3 C2 113.9(9) . . ?
F2 C3 C2 113.9(10) . . ?
F'2 C3 C2 114.0(10) . . ?
F3 C3 C2 113.7(8) . . ?
F'3 C3 C2 111.8(10) . . ?
F1 C3 C2 112.0(7) . . ?
N1 C4 C1 177.6(7) . . ?
C6 C5 C7 124.7(5) . . ?
C6 C5 S3 120.8(4) . . ?
C7 C5 S3 114.5(4) . . ?
C5 C6 C8 122.1(5) . . ?
C5 C6 S4 120.5(4) . . ?
C8 C6 S4 117.3(5) . . ?
N2 C7 C5 176.9(8) . . ?
F'4 C8 F6 109(2) . . ?
F'4 C8 F'6 97.7(17) . . ?
F6 C8 F'6 19(2) . . ?
F'4 C8 F5 105.1(13) . . ?
F6 C8 F5 91.5(15) . . ?
F'6 C8 F5 109.4(11) . . ?
F'4 C8 F4 5.2(17) . . ?
F6 C8 F4 114.2(17) . . ?
F'6 C8 F4 102.6(11) . . ?
F5 C8 F4 104.4(8) . . ?
F'4 C8 F'5 112.1(18) . . ?
F6 C8 F'5 93.6(17) . . ?
F'6 C8 F'5 112.1(15) . . ?
F5 C8 F'5 8.5(12) . . ?
F4 C8 F'5 110.9(14) . . ?
F'4 C8 C6 117.1(11) . . ?
F6 C8 C6 115.8(12) . . ?
F'6 C8 C6 111.0(6) . . ?
F5 C8 C6 115.1(6) . . ?
F4 C8 C6 113.4(8) . . ?
F'5 C8 C6 106.9(11) . . ?
C2A C1A C18A 121.6(6) . . ?
C2A C1A C19A 119.3(6) . . ?
C18A C1A C19A 119.2(6) . . ?
C3A C2A C1A 120.9(6) . . ?
C2A C3A C4A 120.5(6) . . ?
C3A C4A C5A 121.2(6) . . ?
C4A C5A C19A 118.7(5) . . ?
C4A C5A C6A 122.4(5) . . ?
C19A C5A C6A 118.9(5) . . ?
C7A C6A C20A 119.4(5) . . ?
C7A C6A C5A 121.4(5) . . ?
C20A C6A C5A 119.2(4) . . ?
C8A C7A C6A 120.8(6) . . ?
C9A C8A C7A 120.5(6) . . ?
C8A C9A C10A 121.7(6) . . ?
C11A C10A C9A 121.8(6) . . ?
C11A C10A C20A 119.1(5) . . ?
C9A C10A C20A 119.0(5) . . ?
C12A C11A C10A 121.2(6) . . ?
C11A C12A C13A 120.8(6) . . ?
C12A C13A C14A 120.8(6) . . ?
C13A C14A C20A 118.6(5) . . ?
C13A C14A C15A 122.8(5) . . ?
C20A C14A C15A 118.6(4) . . ?
C16A C15A C19A 119.5(5) . . ?
C16A C15A C14A 121.1(5) . . ?
C19A C15A C14A 119.4(4) . . ?
C17A C16A C15A 121.0(6) . . ?
C18A C17A C16A 120.5(6) . . ?
C17A C18A C1A 121.2(6) . . ?
C5A C19A C15A 121.9(4) . . ?
C5A C19A C1A 119.5(5) . . ?
C15A C19A C1A 118.7(5) . . ?
C14A C20A C6A 122.0(4) . . ?
C14A C20A C10A 119.4(5) . . ?
C6A C20A C10A 118.5(5) . . ?
C2B C1B C6B 119.6(4) . . ?
C2B C1B C7B 121.2(5) . 2_765 ?
C6B C1B C7B 119.2(4) . 2_765 ?
C3B C2B C1B 121.5(5) . . ?
C4B C3B C2B 120.0(5) . . ?
C3B C4B C5B 121.9(5) . . ?
C10B C5B C4B 122.8(5) . . ?
C10B C5B C6B 118.9(5) . . ?
C4B C5B C6B 118.3(5) . . ?
C1B C6B C7B 122.3(4) . . ?
C1B C6B C5B 118.7(4) . . ?
C7B C6B C5B 119.0(5) . . ?
C8B C7B C6B 118.6(4) . . ?
C8B C7B C1B 122.9(5) . 2_765 ?
C6B C7B C1B 118.5(4) . 2_765 ?
C9B C8B C7B 121.3(5) . . ?
C10B C9B C8B 120.7(6) . . ?
C9B C10B C5B 121.5(5) . . ?
F'1 F1 C3 61.4(16) . . ?
F'1 F1 F'2 104(2) . . ?
C3 F1 F'2 48.8(9) . . ?
F'2 F2 C3 76(2) . . ?
F'2 F2 F'3 128(3) . . ?
C3 F2 F'3 56.9(9) . . ?
F'3 F3 C3 71.5(15) . . ?
F'3 F3 F'1 123(2) . . ?
C3 F3 F'1 55.5(12) . . ?
F1 F'1 C3 77(2) . . ?
F1 F'1 F3 133(3) . . ?
C3 F'1 F3 61.1(14) . . ?
F2 F'2 C3 74(3) . . ?
F2 F'2 F1 122(3) . . ?
C3 F'2 F1 53.1(11) . . ?
F3 F'3 C3 65.2(14) . . ?
F3 F'3 F2 110(2) . . ?
C3 F'3 F2 51.5(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
Ni S3 2.1367(17) . ?
Ni S2 2.1379(14) . ?
Ni S1 2.1401(16) . ?
Ni S4 2.1430(14) . ?
S1 C1 1.740(5) . ?
S2 C2 1.706(5) . ?
S3 C5 1.733(5) . ?
S4 C6 1.711(5) . ?
C1 C2 1.339(7) . ?
C1 C4 1.432(7) . ?
C2 C3 1.518(7) . ?
C3 F'1 1.201(16) . ?
C3 F2 1.245(15) . ?
C3 F'2 1.254(16) . ?
C3 F3 1.276(13) . ?
C3 F'3 1.333(16) . ?
C3 F1 1.334(14) . ?
C4 N1 1.123(7) . ?
C5 C6 1.327(7) . ?
C5 C7 1.445(8) . ?
C6 C8 1.493(7) . ?
C7 N2 1.126(8) . ?
C8 F'4 1.14(2) . ?
C8 F6 1.28(2) . ?
C8 F'6 1.312(13) . ?
C8 F5 1.332(11) . ?
C8 F4 1.398(17) . ?
C8 F'5 1.41(2) . ?
C1A C2A 1.398(9) . ?
C1A C18A 1.416(9) . ?
C1A C19A 1.429(7) . ?
C2A C3A 1.356(9) . ?
C3A C4A 1.392(8) . ?
C4A C5A 1.398(7) . ?
C5A C19A 1.408(7) . ?
C5A C6A 1.459(7) . ?
C6A C7A 1.399(7) . ?
C6A C20A 1.417(7) . ?
C7A C8A 1.381(8) . ?
C8A C9A 1.360(9) . ?
C9A C10A 1.388(8) . ?
C10A C11A 1.387(8) . ?
C10A C20A 1.438(7) . ?
C11A C12A 1.348(9) . ?
C12A C13A 1.396(8) . ?
C13A C14A 1.401(7) . ?
C14A C20A 1.407(7) . ?
C14A C15A 1.465(7) . ?
C15A C16A 1.407(7) . ?
C15A C19A 1.413(7) . ?
C16A C17A 1.384(8) . ?
C17A C18A 1.356(9) . ?
C1B C2B 1.398(6) . ?
C1B C6B 1.410(6) . ?
C1B C7B 1.461(6) 2_765 ?
C2B C3B 1.380(7) . ?
C3B C4B 1.355(8) . ?
C4B C5B 1.413(7) . ?
C5B C10B 1.398(7) . ?
C5B C6B 1.441(6) . ?
C6B C7B 1.418(6) . ?
C7B C8B 1.400(7) . ?
C7B C1B 1.461(6) 2_765 ?
C8B C9B 1.388(7) . ?
C9B C10B 1.350(8) . ?
F1 F'1 0.91(5) . ?
F1 F'2 1.63(3) . ?
F2 F'2 0.63(4) . ?
F2 F'3 1.51(3) . ?
F3 F'3 0.96(3) . ?
F3 F'1 1.30(4) . ?
