#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009102.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_7009102
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 Pt2 S16'
_chemical_formula_weight         5578.26
_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                 112.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   22.540(4)
_cell_length_b                   16.739(3)
_cell_length_c                   17.929(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6256(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 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19638
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.507
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          1.632
_refine_ls_shift/su_mean         0.011
_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          0.1316
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                6224
_reflns_number_total             7555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908559i.txt
_cod_data_source_block           final
_cod_original_cell_volume        6256(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7009102
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
Pt Pt 0.0000 0.0000 -0.5000 0.01532(12) Uani 1 4 d S . .
S1 S 0.11438(8) 0.08875(8) -0.21125(7) 0.0370(3) Uani 1 1 d . . .
S3 S 0.21384(9) 0.08741(9) -0.02167(8) 0.0552(5) Uani 1 1 d . . .
P1 P 0.04729(5) 0.09471(7) -0.39883(6) 0.0178(2) Uani 1 1 d . . .
P3 P 0.30502(8) 0.10038(9) 0.15970(8) 0.0414(4) Uani 1 1 d . . .
C1 C 0.0799(2) 0.0403(3) -0.3043(2) 0.0228(10) Uani 1 1 d . . .
C3 C 0.1448(4) 0.0000 -0.1566(4) 0.0304(16) Uani 1 2 d S . .
C4 C 0.1856(4) 0.0000 -0.0788(4) 0.0360(18) Uani 1 2 d S . .
C6 C 0.2620(3) 0.0404(3) 0.0690(3) 0.0371(13) Uani 1 1 d . . .
C11 C -0.0073(2) 0.1660(3) -0.3827(2) 0.0211(9) Uani 1 1 d . . .
C12 C -0.0106(2) 0.2448(3) -0.4080(3) 0.0296(11) Uani 1 1 d . . .
C13 C -0.0566(3) 0.2959(3) -0.4000(3) 0.0395(13) Uani 1 1 d . . .
C14 C -0.0988(3) 0.2681(4) -0.3669(4) 0.0420(14) Uani 1 1 d . . .
C15 C -0.0965(3) 0.1901(4) -0.3428(3) 0.0402(14) Uani 1 1 d . . .
C16 C -0.0502(2) 0.1375(3) -0.3491(3) 0.0274(10) Uani 1 1 d . . .
C21 C 0.1147(2) 0.1487(3) -0.4053(3) 0.0212(9) Uani 1 1 d . . .
C22 C 0.1412(2) 0.2145(3) -0.3566(3) 0.0295(11) Uani 1 1 d . . .
C23 C 0.1947(3) 0.2519(4) -0.3618(3) 0.0389(14) Uani 1 1 d . . .
C24 C 0.2217(2) 0.2240(4) -0.4138(3) 0.0363(13) Uani 1 1 d . . .
C25 C 0.1967(2) 0.1576(4) -0.4610(3) 0.0346(12) Uani 1 1 d . . .
C26 C 0.1429(2) 0.1195(3) -0.4571(3) 0.0259(10) Uani 1 1 d . . .
C51 C 0.3622(3) 0.1600(4) 0.1324(3) 0.0436(14) Uani 1 1 d . . .
C52 C 0.4256(3) 0.1586(5) 0.1869(4) 0.0563(19) Uani 1 1 d . . .
C53 C 0.4721(4) 0.2032(6) 0.1734(5) 0.069(2) Uani 1 1 d . . .
C54 C 0.4570(4) 0.2494(6) 0.1062(5) 0.069(2) Uani 1 1 d . . .
C55 C 0.3949(4) 0.2526(5) 0.0507(4) 0.0563(17) Uani 1 1 d . . .
C56 C 0.3472(3) 0.2081(4) 0.0640(4) 0.0472(15) Uani 1 1 d . . .
C61 C 0.2421(3) 0.1720(4) 0.1544(3) 0.0444(14) Uani 1 1 d . . .
C62 C 0.2477(3) 0.2532(4) 0.1506(3) 0.0448(15) Uani 1 1 d . . .
C63 C 0.2003(4) 0.3048(5) 0.1569(4) 0.0596(19) Uani 1 1 d . . .
C64 C 0.1478(4) 0.2728(6) 0.1666(5) 0.068(2) Uani 1 1 d . . .
C65 C 0.1407(5) 0.1926(6) 0.1692(5) 0.071(2) Uani 1 1 d . . .
C66 C 0.1876(4) 0.1414(5) 0.1644(4) 0.0589(18) Uani 1 1 d . . .
H12A H 0.020(2) 0.257(3) -0.436(3) 0.011(10) Uiso 1 1 d . . .
H13A H -0.060(2) 0.351(3) -0.421(3) 0.018(12) Uiso 1 1 d . . .
H14A H -0.129(3) 0.301(3) -0.360(3) 0.030(14) Uiso 1 1 d . . .
H15A H -0.123(3) 0.170(4) -0.321(4) 0.052(19) Uiso 1 1 d . . .
H16A H -0.049(2) 0.080(3) -0.334(3) 0.024(13) Uiso 1 1 d . . .
H22A H 0.124(2) 0.230(3) -0.315(3) 0.020(12) Uiso 1 1 d . . .
H23A H 0.210(2) 0.296(3) -0.334(3) 0.017(12) Uiso 1 1 d . . .
H24A H 0.256(2) 0.250(3) -0.417(3) 0.022(12) Uiso 1 1 d . . .
H25A H 0.219(3) 0.138(3) -0.494(3) 0.034(15) Uiso 1 1 d . . .
H26A H 0.125(2) 0.073(3) -0.491(3) 0.028(14) Uiso 1 1 d . . .
H52A H 0.434(3) 0.133(4) 0.232(4) 0.050(19) Uiso 1 1 d . . .
H53A H 0.516(3) 0.200(4) 0.215(4) 0.07(2) Uiso 1 1 d . . .
H54A H 0.485(4) 0.284(5) 0.096(5) 0.09(3) Uiso 1 1 d . . .
H55A H 0.380(3) 0.290(4) -0.002(4) 0.048(17) Uiso 1 1 d . . .
H56A H 0.300(3) 0.209(4) 0.019(4) 0.051(18) Uiso 1 1 d . . .
H62A H 0.281(3) 0.278(3) 0.143(3) 0.030(15) Uiso 1 1 d . . .
H63A H 0.209(3) 0.367(4) 0.157(4) 0.048(17) Uiso 1 1 d . . .
H64A H 0.117(4) 0.313(6) 0.171(5) 0.09(3) Uiso 1 1 d . . .
H65A H 0.099(4) 0.169(6) 0.174(5) 0.10(3) Uiso 1 1 d . . .
H66A H 0.186(3) 0.073(5) 0.166(4) 0.07(2) Uiso 1 1 d . . .
C11S C 0.3197(4) 0.0000 0.7068(6) 0.050(2) Uani 1 2 d SD . .
C12S C 0.3193(6) 0.0000 0.6290(6) 0.059(3) Uani 1 2 d S . .
H12B H 0.2808 0.0000 0.5845 0.16(7) Uiso 1 2 calc SR . .
C13S C 0.3775(7) 0.0000 0.6188(8) 0.076(4) Uani 1 2 d S . .
H13B H 0.3780 0.0000 0.5671 0.05(3) Uiso 1 2 calc SR . .
C14S C 0.4358(6) 0.0000 0.6866(10) 0.078(4) Uani 1 2 d S . .
H14B H 0.4746 0.0000 0.6795 0.05(3) Uiso 1 2 calc SR . .
C15S C 0.4356(6) 0.0000 0.7608(8) 0.074(3) Uani 1 2 d S . .
H15B H 0.4742 0.0000 0.8052 0.08(4) Uiso 1 2 calc SR . .
C16S C 0.3780(5) 0.0000 0.7722(7) 0.063(3) Uani 1 2 d S . .
H16B H 0.3784 0.0000 0.8242 0.13(6) Uiso 1 2 calc SR . .
C17S C 0.2577(5) 0.0000 0.7193(7) 0.068(3) Uani 1 2 d SD . .
H17A H 0.2225 0.0000 0.6680 0.12(5) Uiso 1 2 calc SR . .
H17B H 0.2554 0.0468 0.7490 0.28(12) Uiso 0.50 1 calc PR . .
H17C H 0.2554 -0.0468 0.7490 0.0(3) Uiso 0.50 1 calc PR . .
C21S C 0.4624(5) 0.0062(12) 0.0026(10) 0.057(5) Uiso 0.25 1 d PD A -1
C22S C 0.5029(7) 0.0709(9) 0.0079(16) 0.059(8) Uiso 0.25 1 d PD A -1
H22S H 0.4896(14) 0.1225(12) 0.013(4) 0.071 Uiso 0.25 1 d PD B -1
C23S C 0.5635(7) 0.0582(9) 0.0061(16) 0.065(8) Uiso 0.25 1 d PD A -1
H23S H 0.5905(14) 0.1013(11) 0.010(4) 0.078 Uiso 0.25 1 d PD C -1
C24S C 0.5836(7) -0.0192(10) -0.0010(16) 0.069(9) Uiso 0.25 1 d PD A -1
H24S H 0.6249(13) -0.0280(14) 0.001(4) 0.082 Uiso 0.25 1 d PD D -1
C25S C 0.5439(10) -0.0841(8) -0.004(3) 0.115(16) Uiso 0.25 1 d PD A -1
H25S H 0.5568(17) -0.1356(11) -0.011(5) 0.138 Uiso 0.25 1 d PD E -1
C26S C 0.4826(8) -0.0712(10) -0.0045(18) 0.052(9) Uiso 0.25 1 d PD A -1
H26S H 0.4554(16) -0.1143(13) -0.009(5) 0.062 Uiso 0.25 1 d PD F -1
C27S C 0.3961(7) 0.0064(12) 0.0031(10) 0.087(9) Uiso 0.25 1 d PD A -1
H27A H 0.3987 0.0064 0.0578 0.131 Uiso 0.25 1 calc PRD A -1
H27B H 0.3735 -0.0404 -0.0241 0.131 Uiso 0.25 1 calc PRD A -1
H27C H 0.3736 0.0533 -0.0240 0.131 Uiso 0.25 1 calc PRD A -1
Cl1 Cl 0.41645(18) 0.08363(15) 0.40399(19) 0.1354(13) Uani 1 1 d . . .
C1S C 0.3695(5) 0.0000 0.3722(6) 0.048(2) Uani 1 2 d S . .
H1A H 0.360(8) 0.0000 0.283(11) 0.18(7) Uiso 1 2 d S . .
H1B H 0.340(4) 0.0000 0.388(5) 0.04(3) Uiso 1 2 d S . .
F1 F 0.1452(4) 0.0000 0.2861(4) 0.115(3) Uani 1 2 d S . .
F2 F 0.2298(2) 0.0682(3) 0.3700(4) 0.0877(16) Uani 1 1 d . . .
F4 F 0.1643(3) 0.0000 0.4157(4) 0.0652(16) Uani 1 2 d S . .
B1 B 0.1948(5) 0.0000 0.3623(7) 0.045(2) Uani 1 2 d S . .
C31S C 0.5008(10) 0.491(2) -0.0496(8) 0.074(8) Uiso 0.25 1 d PD G -2
C32S C 0.5493(8) 0.4661(17) 0.0220(12) 0.066(9) Uiso 0.25 1 d PD G -2
H32A H 0.5851 0.4395 0.0206 0.079 Uiso 0.25 1 calc PR G -2
C33S C 0.5441(10) 0.4813(17) 0.0958(8) 0.070(9) Uiso 0.25 1 d PD G -2
H33A H 0.5762 0.4644 0.1435 0.084 Uiso 0.25 1 calc PR G -2
C34S C 0.4907(15) 0.522(2) 0.0980(12) 0.117(16) Uiso 0.25 1 d PD G -2
H34A H 0.4878 0.5333 0.1472 0.140 Uiso 0.25 1 calc PR G -2
C35S C 0.4417(13) 0.545(2) 0.0263(19) 0.15(2) Uiso 0.25 1 d PD G -2
H35A H 0.4062 0.5725 0.0277 0.176 Uiso 0.25 1 calc PR G -2
C36S C 0.4460(10) 0.528(3) -0.0476(13) 0.111(17) Uiso 0.25 1 d PD G -2
H36A H 0.4123 0.5407 -0.0955 0.133 Uiso 0.25 1 calc PR G -2
C37S C 0.489(2) 0.486(5) -0.1376(12) 0.15(2) Uiso 0.25 1 d PD G -2
H37A H 0.4458 0.5022 -0.1689 0.226 Uiso 0.50 2 calc SPR G -2
H37B H 0.4949 0.4315 -0.1512 0.226 Uiso 0.25 1 calc PR G -2
H37C H 0.5185 0.5199 -0.1492 0.226 Uiso 0.25 1 calc PR G -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'
Pt Pt -1.7033 8.3905 '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 Pt P1 180.00(4) 5_554 . ?
P1 Pt P1 94.64(6) 5_554 6 ?
P1 Pt P1 85.36(6) . 6 ?
P1 Pt P1 85.36(6) 5_554 2_554 ?
P1 Pt P1 94.64(6) . 2_554 ?
P1 Pt P1 180.00(4) 6 2_554 ?
C1 S1 C3 94.4(2) . . ?
C4 S3 C6 97.2(3) . . ?
C21 P1 C11 108.6(2) . . ?
C21 P1 C1 105.0(2) . . ?
C11 P1 C1 103.8(2) . . ?
C21 P1 Pt 115.79(15) . . ?
C11 P1 Pt 115.63(15) . . ?
C1 P1 Pt 106.71(15) . . ?
C61 P3 C51 103.8(3) . . ?
C61 P3 C6 100.0(3) . . ?
C51 P3 C6 104.3(3) . . ?
C1 C1 S1 117.60(16) 6 . ?
C1 C1 P1 120.10(15) 6 . ?
S1 C1 P1 122.3(3) . . ?
C4 C3 S1 122.81(18) . 6 ?
C4 C3 S1 122.81(18) . . ?
S1 C3 S1 114.3(4) 6 . ?
C3 C4 S3 123.7(2) . . ?
C3 C4 S3 123.7(2) . 6 ?
S3 C4 S3 112.5(4) . 6 ?
C6 C6 S3 116.57(18) 6 . ?
C6 C6 P3 123.06(17) 6 . ?
S3 C6 P3 120.2(3) . . ?
C12 C11 C16 120.2(4) . . ?
C12 C11 P1 121.9(4) . . ?
C16 C11 P1 117.7(4) . . ?
C11 C12 C13 119.9(5) . . ?
C14 C13 C12 120.0(5) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C16 120.9(5) . . ?
C11 C16 C15 118.5(5) . . ?
C22 C21 C26 119.9(4) . . ?
C22 C21 P1 121.7(4) . . ?
C26 C21 P1 118.2(4) . . ?
C23 C22 C21 119.4(5) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 C26 119.8(5) . . ?
C25 C26 C21 119.8(5) . . ?
C52 C51 C56 117.9(7) . . ?
C52 C51 P3 116.1(5) . . ?
C56 C51 P3 125.9(5) . . ?
C53 C52 C51 120.8(7) . . ?
C54 C53 C52 120.7(7) . . ?
C53 C54 C55 120.3(8) . . ?
C54 C55 C56 119.6(7) . . ?
C51 C56 C55 120.6(6) . . ?
C62 C61 C66 118.0(7) . . ?
C62 C61 P3 124.7(5) . . ?
C66 C61 P3 116.9(5) . . ?
C61 C62 C63 121.1(7) . . ?
C64 C63 C62 119.2(8) . . ?
C65 C64 C63 120.8(8) . . ?
C64 C65 C66 120.5(9) . . ?
C65 C66 C61 120.4(8) . . ?
C16S C11S C12S 119.4(10) . . ?
C16S C11S C17S 120.6(10) . . ?
C12S C11S C17S 120.0(9) . . ?
C11S C12S C13S 119.0(11) . . ?
C12S C13S C14S 120.1(12) . . ?
C15S C14S C13S 120.3(12) . . ?
C14S C15S C16S 120.4(12) . . ?
C11S C16S C15S 120.8(12) . . ?
C22S C21S C26S 119.99(13) . . ?
C22S C21S C27S 128.7(5) . . ?
C26S C21S C27S 111.3(5) . . ?
C21S C22S C23S 120.02(12) . . ?
C22S C23S C24S 119.99(12) . . ?
C25S C24S C23S 119.96(14) . . ?
C24S C25S C26S 119.97(15) . . ?
C21S C26S C25S 119.97(14) . . ?
Cl1 C1S Cl1 109.2(6) 6 . ?
F2 B1 F2 113.6(8) 6 . ?
F2 B1 F4 110.6(6) 6 . ?
F2 B1 F4 110.6(6) . . ?
F2 B1 F1 108.4(6) 6 . ?
F2 B1 F1 108.4(6) . . ?
F4 B1 F1 104.7(8) . . ?
C32S C31S C36S 119.95(15) . . ?
C32S C31S C37S 136(3) . . ?
C36S C31S C37S 104(2) . . ?
C33S C32S C31S 119.98(13) . . ?
C34S C33S C32S 120.01(13) . . ?
C33S C34S C35S 119.99(13) . . ?
C36S C35S C34S 119.98(14) . . ?
C35S C36S C31S 119.95(16) . . ?
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
Pt P1 2.3387(12) 5_554 ?
Pt P1 2.3387(12) . ?
Pt P1 2.3387(12) 6 ?
Pt P1 2.3387(12) 2_554 ?
S1 C1 1.749(4) . ?
S1 C3 1.768(4) . ?
S3 C4 1.760(4) . ?
S3 C6 1.761(5) . ?
P1 C21 1.809(5) . ?
P1 C11 1.814(5) . ?
P1 C1 1.815(4) . ?
P3 C61 1.832(7) . ?
P3 C51 1.838(7) . ?
P3 C6 1.842(5) . ?
C1 C1 1.351(10) 6 ?
C3 C4 1.348(10) . ?
C3 S1 1.768(4) 6 ?
C4 S3 1.760(4) 6 ?
C6 C6 1.351(11) 6 ?
C11 C12 1.388(7) . ?
C11 C16 1.403(7) . ?
C12 C13 1.394(7) . ?
C13 C14 1.379(9) . ?
C14 C15 1.370(9) . ?
C15 C16 1.404(7) . ?
C21 C22 1.393(7) . ?
C21 C26 1.397(6) . ?
C22 C23 1.392(7) . ?
C23 C24 1.374(8) . ?
C24 C25 1.382(8) . ?
C25 C26 1.395(7) . ?
C51 C52 1.391(9) . ?
C51 C56 1.397(8) . ?
C52 C53 1.382(11) . ?
C53 C54 1.362(12) . ?
C54 C55 1.376(10) . ?
C55 C56 1.401(10) . ?
C61 C62 1.369(9) . ?
C61 C66 1.405(10) . ?
C62 C63 1.411(10) . ?
C63 C64 1.368(11) . ?
C64 C65 1.354(12) . ?
C65 C66 1.388(11) . ?
C11S C16S 1.388(13) . ?
C11S C12S 1.391(13) . ?
C11S C17S 1.499(12) . ?
C12S C13S 1.392(16) . ?
C13S C14S 1.411(18) . ?
C14S C15S 1.332(18) . ?
C15S C16S 1.389(16) . ?
C21S C22S 1.3946(18) . ?
C21S C26S 1.3949(18) . ?
C21S C27S 1.499(12) . ?
C22S C23S 1.3948(18) . ?
C23S C24S 1.3950(18) . ?
C24S C25S 1.3950(19) . ?
C25S C26S 1.3950(18) . ?
Cl1 C1S 1.717(6) . ?
C1S Cl1 1.717(6) 6 ?
F1 B1 1.398(13) . ?
F2 B1 1.364(7) . ?
F4 B1 1.376(11) . ?
B1 F2 1.364(7) 6 ?
C31S C32S 1.3950(19) . ?
C31S C36S 1.3952(19) . ?
C31S C37S 1.499(12) . ?
C32S C33S 1.3949(19) . ?
C33S C34S 1.3947(19) . ?
C34S C35S 1.3949(19) . ?
C35S C36S 1.3950(19) . ?
