#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009100.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_7009100
loop_
_publ_author_name
'Smucker, Bradley W.'
'Dunbar, Kim R.'
_publ_section_title
;
 Homoleptic complexes of Ag(I), Cu(I), Pd(II) and Pt(II) with
 tetrathiafulvalene-functionalized phosphine ligands †
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1309
_journal_paper_doi               10.1039/a908559i
_journal_year                    2000
_chemical_formula_sum            'C276 H232 B4 Cl8 F16 P16 Pd2 S16'
_chemical_formula_weight         5400.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   22.527(4)
_cell_length_b                   16.736(3)
_cell_length_c                   17.944(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6255(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart1000 CCD  '
_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  0.1047
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26077
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.534
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          4.528
_refine_ls_shift/su_mean         0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                4418
_reflns_number_total             7653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908559i.txt
_cod_data_source_block           1b
_cod_original_cell_volume        6255(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7009100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Pd1 Pd 0.5000 0.0000 1.0000 0.0162(2) Uani 1 4 d S . .
S1 S 0.38568(7) 0.08864(7) 0.71061(7) 0.0377(4) Uani 1 1 d . . .
S3 S 0.28579(9) 0.08749(8) 0.52143(8) 0.0554(5) Uani 1 1 d . . .
P1 P 0.45290(6) 0.09518(7) 0.89804(6) 0.0189(3) Uani 1 1 d . . .
P3 P 0.19457(8) 0.10046(9) 0.34000(8) 0.0430(4) Uani 1 1 d . . .
C1 C 0.4201(2) 0.0402(3) 0.8039(2) 0.0212(10) Uani 1 1 d . . .
C3 C 0.3549(4) 0.0000 0.6557(4) 0.0325(18) Uani 1 2 d S . .
C4 C 0.3129(4) 0.0000 0.5776(4) 0.0348(19) Uani 1 2 d S . .
C5 C 0.2375(3) 0.0407(3) 0.4304(3) 0.0381(14) Uani 1 1 d . . .
C10 C 0.3852(2) 0.1486(3) 0.9042(3) 0.0218(10) Uani 1 1 d . . .
C11 C 0.3576(2) 0.1200(3) 0.9566(3) 0.0277(12) Uani 1 1 d . . .
C12 C 0.3037(3) 0.1574(3) 0.9610(3) 0.0350(13) Uani 1 1 d . . .
C13 C 0.2790(3) 0.2242(4) 0.9140(3) 0.0430(16) Uani 1 1 d . . .
C14 C 0.3055(3) 0.2536(3) 0.8609(3) 0.0396(14) Uani 1 1 d . . .
C15 C 0.3581(3) 0.2159(3) 0.8555(3) 0.0301(12) Uani 1 1 d . . .
C20 C 0.5076(2) 0.1657(3) 0.8813(3) 0.0223(10) Uani 1 1 d . . .
C21 C 0.5108(3) 0.2452(3) 0.9074(3) 0.0281(12) Uani 1 1 d . . .
C22 C 0.5568(3) 0.2952(4) 0.8997(4) 0.0423(16) Uani 1 1 d . . .
C23 C 0.6001(3) 0.2686(4) 0.8676(3) 0.0440(16) Uani 1 1 d . . .
C24 C 0.5970(3) 0.1890(4) 0.8417(3) 0.0409(14) Uani 1 1 d . . .
C25 C 0.5511(3) 0.1389(3) 0.8487(3) 0.0318(12) Uani 1 1 d . . .
C50 C 0.1375(3) 0.1605(3) 0.3673(3) 0.0410(15) Uani 1 1 d . . .
C51 C 0.1521(3) 0.2081(4) 0.4362(4) 0.0481(16) Uani 1 1 d . . .
C52 C 0.1058(3) 0.2528(4) 0.4497(4) 0.0565(18) Uani 1 1 d . . .
C53 C 0.0422(4) 0.2506(5) 0.3938(4) 0.071(2) Uani 1 1 d . . .
C54 C 0.0279(4) 0.2027(5) 0.3258(4) 0.071(2) Uani 1 1 d . . .
C55 C 0.0751(4) 0.1588(4) 0.3126(4) 0.058(2) Uani 1 1 d . . .
C60 C 0.2577(3) 0.1728(3) 0.3453(3) 0.0422(15) Uani 1 1 d . . .
C61 C 0.2515(4) 0.2543(4) 0.3484(3) 0.0470(16) Uani 1 1 d . . .
C62 C 0.3001(4) 0.3043(5) 0.3432(4) 0.063(2) Uani 1 1 d . . .
C63 C 0.3525(5) 0.2733(6) 0.3333(4) 0.072(2) Uani 1 1 d . . .
C64 C 0.3591(5) 0.1917(6) 0.3312(5) 0.076(2) Uani 1 1 d . . .
C65 C 0.3126(4) 0.1420(5) 0.3355(4) 0.0604(19) Uani 1 1 d . . .
H11A H 0.376(2) 0.074(3) 0.988(3) 0.030(14) Uiso 1 1 d . . .
H12A H 0.287(3) 0.141(4) 0.996(4) 0.06(2) Uiso 1 1 d . . .
H13A H 0.244(3) 0.244(3) 0.918(3) 0.043(17) Uiso 1 1 d . . .
H14A H 0.288(2) 0.306(3) 0.824(3) 0.029(13) Uiso 1 1 d . . .
H15A H 0.379(2) 0.237(3) 0.822(3) 0.026(14) Uiso 1 1 d . . .
H21A H 0.479(2) 0.265(3) 0.928(3) 0.033(15) Uiso 1 1 d . . .
H22A H 0.557(3) 0.336(3) 0.908(4) 0.04(2) Uiso 1 1 d . . .
H23A H 0.632(3) 0.308(4) 0.861(3) 0.063(19) Uiso 1 1 d . . .
H24A H 0.627(3) 0.172(3) 0.820(3) 0.055(19) Uiso 1 1 d . . .
H25A H 0.552(3) 0.090(3) 0.838(3) 0.042(17) Uiso 1 1 d . . .
H51A H 0.197(3) 0.211(3) 0.480(3) 0.043(15) Uiso 1 1 d . . .
H52A H 0.118(3) 0.292(4) 0.505(4) 0.08(2) Uiso 1 1 d . . .
H53A H 0.010(3) 0.292(4) 0.410(4) 0.07(2) Uiso 1 1 d . . .
H54A H -0.017(4) 0.196(5) 0.289(5) 0.12(3) Uiso 1 1 d . . .
H55A H 0.071(4) 0.122(5) 0.267(5) 0.10(3) Uiso 1 1 d . . .
H61A H 0.217(3) 0.271(4) 0.355(3) 0.05(2) Uiso 1 1 d . . .
H62A H 0.293(3) 0.361(4) 0.345(4) 0.07(2) Uiso 1 1 d . . .
H63A H 0.383(3) 0.305(3) 0.327(3) 0.037(16) Uiso 1 1 d . . .
H64A H 0.398(4) 0.168(5) 0.327(4) 0.09(3) Uiso 1 1 d . . .
H65A H 0.305(3) 0.079(5) 0.330(4) 0.09(3) Uiso 1 1 d . . .
C1S C 0.18045(14) 0.0000 -0.2076(3) 0.049(2) Uani 1 2 d SD . .
C2S C 0.1225(2) 0.0000 -0.2742(3) 0.063(3) Uani 1 2 d SD . .
H2A H 0.1226 0.0000 -0.3260 0.19(7) Uiso 1 2 calc SR . .
C3S C 0.06448(16) 0.0000 -0.2633(5) 0.077(3) Uani 1 2 d SD . .
H3A H 0.0259 0.0000 -0.3078 0.6(3) Uiso 1 2 calc SR . .
C4S C 0.0643(3) 0.0000 -0.1857(6) 0.074(3) Uani 1 2 d SD . .
H4A H 0.0256 0.0000 -0.1784 0.14(5) Uiso 1 2 calc SR . .
C5S C 0.1222(4) 0.0000 -0.1190(4) 0.074(3) Uani 1 2 d SD . .
H5SA H 0.1221 0.0000 -0.0672 0.088 Uiso 1 2 calc SR . .
C6S C 0.1803(3) 0.0000 -0.1299(3) 0.057(3) Uani 1 2 d SD . .
H6A H 0.2189 0.0000 -0.0854 0.17(6) Uiso 1 2 calc SR . .
C7S C 0.2422(3) 0.0000 -0.2209(6) 0.071(3) Uani 1 2 d SD . .
H7SA H 0.2331 0.0000 -0.2777 0.106 Uiso 1 2 calc SR . .
H7SB H 0.2666 -0.0468 -0.1968 0.106 Uiso 0.50 1 calc PR . .
H7SC H 0.2666 0.0468 -0.1968 0.106 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.08346(16) 0.08336(13) 0.09546(17) 0.1403(13) Uani 1 1 d . . .
C8S C 0.1317(5) 0.0000 0.1276(7) 0.053(3) Uani 1 2 d S . .
H8A H 0.149(5) 0.0000 0.093(6) 0.08(4) Uiso 1 2 d S . .
H8B H 0.146(4) 0.0000 0.184(6) 0.06(3) Uiso 1 2 d S . .
F1 F 0.3547(4) 0.0000 0.2124(4) 0.106(2) Uani 1 2 d S . .
F2 F 0.2698(2) 0.0684(2) 0.1283(3) 0.0879(14) Uani 1 1 d . . .
F4 F 0.3356(3) 0.0000 0.0838(3) 0.0666(15) Uani 1 2 d S . .
B1 B 0.3054(5) 0.0000 0.1369(6) 0.046(3) Uani 1 2 d S . .
C11S C 0.03395(17) -0.0111(9) 0.4939(9) 0.054(6) Uiso 0.25 1 d PD A -1
C12S C 0.0132(5) 0.0663(8) 0.4998(14) 0.030(6) Uiso 0.25 1 d PD A -1
H12B H 0.0400 0.1096 0.5035 0.036 Uiso 0.25 1 calc PR A -1
C13S C -0.0479(7) 0.0787(9) 0.5001(17) 0.068(9) Uiso 0.25 1 d PD A -1
H13B H -0.0629 0.1304 0.5005 0.081 Uiso 0.25 1 calc PR A -1
C14S C -0.0866(6) 0.0134(11) 0.4998(15) 0.058(8) Uiso 0.25 1 d PD A -1
H14B H -0.1253 0.0212 0.5062 0.069 Uiso 0.25 1 calc PR A -1
C15S C -0.0671(6) -0.0636(10) 0.4899(19) 0.093(12) Uiso 0.25 1 d PD A -1
H15B H -0.0943 -0.1068 0.4849 0.111 Uiso 0.25 1 calc PR A -1
C16S C -0.0066(7) -0.0758(9) 0.487(2) 0.089(12) Uiso 0.25 1 d PD A -1
H16A H 0.0066 -0.1272 0.4813 0.107 Uiso 0.25 1 calc PR A -1
C17S C 0.1008(5) -0.0248(11) 0.4976(19) 0.109(9) Uiso 0.25 1 d PD A -1
H17D H 0.1070 -0.0807 0.4913 0.163 Uiso 0.25 1 calc PR A -1
H17A H 0.1312 -0.0069 0.5488 0.163 Uiso 0.25 1 calc PR A -1
H17B H 0.1070 0.0046 0.4552 0.163 Uiso 0.25 1 calc PR A -1
C21S C 0.4970(5) -0.0161(18) 0.3936(7) 0.086(10) Uiso 0.25 1 d PD B -2
C22S C 0.4466(6) 0.0209(16) 0.4074(10) 0.091(11) Uiso 0.25 1 d PD B -2
H22B H 0.4114 0.0401 0.3642 0.109 Uiso 0.25 1 calc PR B -2
C23S C 0.4491(9) 0.029(2) 0.4859(12) 0.098(15) Uiso 0.25 1 d PD B -2
H23B H 0.4160 0.0549 0.4952 0.117 Uiso 0.25 1 calc PR B -2
C24S C 0.5013(10) -0.001(4) 0.5505(7) 0.081(7) Uiso 0.50 2 d SPD B -2
H24B H 0.5019 0.0015 0.6025 0.097 Uiso 0.50 2 calc SPR B -2
C25S C 0.5527(10) -0.036(2) 0.5369(9) 0.071(10) Uiso 0.25 1 d PD B -2
H25B H 0.5884 -0.0540 0.5802 0.085 Uiso 0.25 1 calc PR B -2
C26S C 0.5505(8) -0.0433(19) 0.4585(11) 0.111(13) Uiso 0.25 1 d PD B -2
H26A H 0.5847 -0.0664 0.4495 0.133 Uiso 0.25 1 calc PR B -2
C27S C 0.4936(16) -0.027(4) 0.3091(8) 0.69(12) Uiso 0.25 1 d PD B -2
H27A H 0.4496 -0.0242 0.2722 1.038 Uiso 0.25 1 calc PR B -2
H27B H 0.5114 -0.0776 0.3043 1.038 Uiso 0.25 1 calc PR B -2
H27C H 0.5176 0.0151 0.2967 1.038 Uiso 0.25 1 calc PR B -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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
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
P1 Pd1 P1 180.0 6 2_657 ?
P1 Pd1 P1 85.27(6) 6 . ?
P1 Pd1 P1 94.73(6) 2_657 . ?
P1 Pd1 P1 94.73(6) 6 5_657 ?
P1 Pd1 P1 85.27(6) 2_657 5_657 ?
P1 Pd1 P1 180.0 . 5_657 ?
C1 S1 C3 94.7(2) . . ?
C4 S3 C5 96.8(3) . . ?
C10 P1 C20 109.4(2) . . ?
C10 P1 C1 104.7(2) . . ?
C20 P1 C1 103.7(2) . . ?
C10 P1 Pd1 115.38(15) . . ?
C20 P1 Pd1 115.87(14) . . ?
C1 P1 Pd1 106.48(14) . . ?
C5 P3 C50 104.4(2) . . ?
C5 P3 C60 100.1(2) . . ?
C50 P3 C60 103.4(3) . . ?
C1 C1 S1 117.54(15) 6 . ?
C1 C1 P1 120.45(14) 6 . ?
S1 C1 P1 122.0(3) . . ?
C4 C3 S1 123.04(17) . . ?
C4 C3 S1 123.04(17) . 6 ?
S1 C3 S1 113.9(3) . 6 ?
C3 C4 S3 123.15(19) . 6 ?
C3 C4 S3 123.15(19) . . ?
S3 C4 S3 113.5(4) 6 . ?
C5 C5 S3 116.39(17) 6 . ?
C5 C5 P3 123.01(16) 6 . ?
S3 C5 P3 120.5(3) . . ?
C11 C10 C15 119.5(5) . . ?
C11 C10 P1 118.4(3) . . ?
C15 C10 P1 122.1(4) . . ?
C10 C11 C12 120.3(5) . . ?
C13 C12 C11 119.0(6) . . ?
C12 C13 C14 121.7(6) . . ?
C15 C14 C13 119.3(5) . . ?
C14 C15 C10 120.1(5) . . ?
C25 C20 C21 119.5(5) . . ?
C25 C20 P1 119.5(4) . . ?
C21 C20 P1 120.8(4) . . ?
C22 C21 C20 119.1(6) . . ?
C23 C22 C21 121.5(6) . . ?
C22 C23 C24 119.4(6) . . ?
C25 C24 C23 119.6(6) . . ?
C24 C25 C20 121.0(5) . . ?
C55 C50 C51 118.4(6) . . ?
C55 C50 P3 115.3(5) . . ?
C51 C50 P3 126.4(5) . . ?
C52 C51 C50 121.7(6) . . ?
C51 C52 C53 119.8(7) . . ?
C54 C53 C52 118.2(8) . . ?
C55 C54 C53 121.3(7) . . ?
C50 C55 C54 120.7(7) . . ?
C61 C60 C65 118.4(6) . . ?
C61 C60 P3 124.4(5) . . ?
C65 C60 P3 116.6(5) . . ?
C60 C61 C62 119.5(7) . . ?
C63 C62 C61 121.1(8) . . ?
C62 C63 C64 119.4(8) . . ?
C65 C64 C63 120.6(9) . . ?
C64 C65 C60 120.9(8) . . ?
C2S C1S C6S 119.95(12) . . ?
C2S C1S C7S 119.0(6) . . ?
C6S C1S C7S 121.0(5) . . ?
C3S C2S C1S 120.01(12) . . ?
C2S C3S C4S 120.04(13) . . ?
C3S C4S C5S 119.97(12) . . ?
C6S C5S C4S 119.99(12) . . ?
C5S C6S C1S 120.04(13) . . ?
Cl1 C8S Cl1 107.8(6) 6 . ?
F4 B1 F2 110.3(5) . . ?
F4 B1 F2 110.3(5) . 6 ?
F2 B1 F2 113.0(9) . 6 ?
F4 B1 F1 104.8(9) . . ?
F2 B1 F1 109.1(6) . . ?
F2 B1 F1 109.1(6) 6 . ?
C16S C11S C12S 120.03(13) . . ?
C16S C11S C17S 120.00(15) . . ?
C12S C11S C17S 119.94(15) . . ?
C13S C12S C11S 119.90(13) . . ?
C12S C13S C14S 119.96(16) . . ?
C15S C14S C13S 119.81(17) . . ?
C16S C15S C14S 119.91(14) . . ?
C11S C16S C15S 120.02(13) . . ?
C22S C21S C26S 119.96(13) . . ?
C22S C21S C27S 120.04(12) . . ?
C26S C21S C27S 120.00(12) . . ?
C21S C22S C23S 120.03(13) . . ?
C22S C23S C24S 119.97(15) . . ?
C25S C24S C23S 119.93(16) . . ?
C26S C25S C24S 120.00(14) . . ?
C25S C26S C21S 120.00(13) . . ?
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
Pd1 P1 2.3518(12) 6 ?
Pd1 P1 2.3518(12) 2_657 ?
Pd1 P1 2.3518(12) . ?
Pd1 P1 2.3518(12) 5_657 ?
S1 C1 1.752(4) . ?
S1 C3 1.770(4) . ?
S3 C4 1.751(4) . ?
S3 C5 1.763(5) . ?
P1 C10 1.806(5) . ?
P1 C20 1.813(5) . ?
P1 C1 1.815(4) . ?
P3 C5 1.837(5) . ?
P3 C50 1.839(6) . ?
P3 C60 1.843(6) . ?
C1 C1 1.346(9) 6 ?
C3 C4 1.358(9) . ?
C3 S1 1.770(4) 6 ?
C4 S3 1.751(4) 6 ?
C5 C5 1.361(10) 6 ?
C10 C11 1.395(7) . ?
C10 C15 1.414(6) . ?
C11 C12 1.396(7) . ?
C12 C13 1.382(8) . ?
C13 C14 1.393(9) . ?
C14 C15 1.379(8) . ?
C20 C25 1.392(7) . ?
C20 C21 1.404(6) . ?
C21 C22 1.380(8) . ?
C22 C23 1.382(9) . ?
C23 C24 1.402(9) . ?
C24 C25 1.374(8) . ?
C50 C55 1.374(8) . ?
C50 C51 1.399(8) . ?
C51 C52 1.378(9) . ?
C52 C53 1.403(10) . ?
C53 C54 1.391(11) . ?
C54 C55 1.386(11) . ?
C60 C61 1.374(8) . ?
C60 C65 1.411(9) . ?
C61 C62 1.410(10) . ?
C62 C63 1.360(11) . ?
C63 C64 1.377(12) . ?
C64 C65 1.363(11) . ?
C1S C2S 1.3945(19) . ?
C1S C6S 1.3947(18) . ?
C1S C7S 1.5000(3) . ?
C2S C3S 1.3942(18) . ?
C3S C4S 1.3940(18) . ?
C4S C5S 1.3950(19) . ?
C5S C6S 1.3942(18) . ?
Cl1 C8S 1.726(7) . ?
C8S Cl1 1.726(7) 6 ?
F1 B1 1.386(12) . ?
F2 B1 1.372(7) . ?
F4 B1 1.365(11) . ?
B1 F2 1.372(7) 6 ?
C11S C16S 1.3942(19) . ?
C11S C12S 1.3944(19) . ?
C11S C17S 1.5000(3) . ?
C12S C13S 1.3940(19) . ?
C13S C14S 1.3964(19) . ?
C14S C15S 1.3951(19) . ?
C15S C16S 1.3945(19) . ?
C21S C22S 1.3946(19) . ?
C21S C26S 1.3953(19) . ?
C21S C27S 1.5000(4) . ?
C22S C23S 1.3950(19) . ?
C23S C24S 1.3953(19) . ?
C24S C25S 1.3954(18) . ?
C25S C26S 1.3946(19) . ?
