#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011879.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_7011879
loop_
_publ_author_name
'Baumeister, Jan M.'
'Alberto, Roger'
'Ortner, Kirstin'
'Spingler, Bernhard'
'August Schubiger, P.'
'Kaden, Thomas A.'
_publ_section_title
;
 Central vs. peripheral Ag(i) coordination in NS3-open chain and cage
 ligands
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4143
_journal_paper_doi               10.1039/b205287c
_journal_year                    2002
_chemical_formula_moiety         '[Cu(NS3Ph)]PF6'
_chemical_formula_sum            'C27 H33 Cu F6 N P S3'
_chemical_formula_weight         676.23
_chemical_name_common            '[Cu(NS3Ph)]PF6'
_chemical_name_systematic
'[Copper(I)(tris(2-benzylsulfanyl-ethyl)-amin)]PF6'
_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                107.744(8)
_cell_angle_beta                 98.854(8)
_cell_angle_gamma                93.950(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0477(6)
_cell_length_b                   11.6121(8)
_cell_length_c                   14.9961(11)
_cell_measurement_reflns_used    343
_cell_measurement_temperature    183(2)
_cell_volume                     1471.4(2)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'Zortep (Zsolnai, 1994), Platon (Spek, 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '/f rotation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16579
_diffrn_reflns_theta_full        30.31
_diffrn_reflns_theta_max         30.31
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  3.3
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.6807
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                5709
_reflns_number_total             8014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205287c.txt
_cod_data_source_block           jb260899_[Cu(4)PF6]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1471.43(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011879
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
Cu Cu 0.15853(4) 0.11260(3) 0.72758(2) 0.03196(11) Uani 1 1 d . . .
N N 0.2052(3) 0.00738(19) 0.82522(16) 0.0326(5) Uani 1 1 d . . .
S1 S 0.15147(9) -0.05590(6) 0.60171(5) 0.03538(16) Uani 1 1 d . . .
S2 S 0.37461(8) 0.24012(5) 0.79921(5) 0.03248(15) Uani 1 1 d . . .
S3 S -0.04783(8) 0.17262(6) 0.78940(6) 0.03945(17) Uani 1 1 d . . .
C1 C 0.1781(4) -0.1231(2) 0.7673(2) 0.0371(6) Uani 1 1 d . . .
H1A H 0.0688 -0.1514 0.7548 0.045 Uiso 1 1 calc R . .
H1B H 0.2310 -0.1710 0.8038 0.045 Uiso 1 1 calc R . .
C2 C 0.2321(4) -0.1464(2) 0.67272(19) 0.0370(6) Uani 1 1 d . . .
H2A H 0.2059 -0.2339 0.6354 0.044 Uiso 1 1 calc R . .
H2B H 0.3433 -0.1282 0.6855 0.044 Uiso 1 1 calc R . .
C3 C -0.0408(4) -0.1337(3) 0.5584(2) 0.0441(7) Uani 1 1 d . . .
H3A H -0.0854 -0.1393 0.6135 0.053 Uiso 1 1 calc R . .
H3B H -0.1020 -0.0844 0.5272 0.053 Uiso 1 1 calc R . .
C4 C 0.3648(4) 0.0439(3) 0.8729(2) 0.0368(6) Uani 1 1 d . . .
H4A H 0.4298 -0.0009 0.8303 0.044 Uiso 1 1 calc R . .
H4B H 0.3807 0.0206 0.9316 0.044 Uiso 1 1 calc R . .
C5 C 0.4119(4) 0.1807(3) 0.89880(19) 0.0370(6) Uani 1 1 d . . .
H5A H 0.5212 0.1984 0.9256 0.044 Uiso 1 1 calc R . .
H5B H 0.3580 0.2245 0.9492 0.044 Uiso 1 1 calc R . .
C6 C 0.5269(3) 0.1857(3) 0.7356(2) 0.0367(6) Uani 1 1 d . . .
H6A H 0.6257 0.2173 0.7785 0.044 Uiso 1 1 calc R . .
H6B H 0.5169 0.0955 0.7150 0.044 Uiso 1 1 calc R . .
C7 C 0.1016(4) 0.0372(3) 0.8939(2) 0.0392(6) Uani 1 1 d . . .
H7A H 0.1469 0.1116 0.9470 0.047 Uiso 1 1 calc R . .
H7B H 0.0898 -0.0301 0.9208 0.047 Uiso 1 1 calc R . .
C8 C -0.0541(4) 0.0577(3) 0.8492(2) 0.0420(7) Uani 1 1 d . . .
H8A H -0.1151 0.0829 0.8997 0.050 Uiso 1 1 calc R . .
H8B H -0.1052 -0.0203 0.8026 0.050 Uiso 1 1 calc R . .
C9 C 0.0193(4) 0.3129(3) 0.8896(3) 0.0450(7) Uani 1 1 d . . .
H9A H 0.1113 0.3002 0.9288 0.054 Uiso 1 1 calc R . .
H9B H 0.0472 0.3792 0.8642 0.054 Uiso 1 1 calc R . .
C11 C -0.0492(4) -0.2602(3) 0.4887(2) 0.0480(8) Uani 1 1 d . . .
C12 C -0.1433(7) -0.3530(4) 0.4989(5) 0.0916(18) Uani 1 1 d . . .
H12 H -0.1974 -0.3369 0.5500 0.110 Uiso 1 1 calc R . .
C13 C -0.1580(9) -0.4686(5) 0.4346(6) 0.141(3) Uani 1 1 d . . .
H13 H -0.2220 -0.5322 0.4419 0.169 Uiso 1 1 calc R . .
C14 C -0.0811(9) -0.4929(5) 0.3600(4) 0.109(2) Uani 1 1 d . . .
H14 H -0.0954 -0.5721 0.3144 0.131 Uiso 1 1 calc R . .
C15 C 0.0164(8) -0.4026(5) 0.3513(3) 0.0892(17) Uani 1 1 d . . .
H15 H 0.0726 -0.4198 0.3012 0.107 Uiso 1 1 calc R . .
C16 C 0.0324(6) -0.2858(4) 0.4161(3) 0.0724(13) Uani 1 1 d . . .
H16 H 0.1000 -0.2233 0.4103 0.087 Uiso 1 1 calc R . .
C21 C 0.5190(3) 0.2287(2) 0.6500(2) 0.0363(6) Uani 1 1 d . . .
C22 C 0.4646(4) 0.1480(3) 0.5591(2) 0.0422(7) Uani 1 1 d . . .
H22 H 0.4274 0.0663 0.5512 0.051 Uiso 1 1 calc R . .
C23 C 0.4641(4) 0.1853(3) 0.4797(2) 0.0492(8) Uani 1 1 d . . .
H23 H 0.4267 0.1293 0.4179 0.059 Uiso 1 1 calc R . .
C24 C 0.5177(5) 0.3038(3) 0.4902(2) 0.0562(9) Uani 1 1 d . . .
H24 H 0.5190 0.3289 0.4357 0.067 Uiso 1 1 calc R . .
C25 C 0.5691(6) 0.3855(3) 0.5798(3) 0.0630(11) Uani 1 1 d . . .
H25 H 0.6048 0.4672 0.5868 0.076 Uiso 1 1 calc R . .
C26 C 0.5694(5) 0.3492(3) 0.6602(2) 0.0512(8) Uani 1 1 d . . .
H26 H 0.6038 0.4064 0.7219 0.061 Uiso 1 1 calc R . .
C31 C -0.0946(3) 0.3517(2) 0.9513(2) 0.0366(6) Uani 1 1 d . . .
C32 C -0.0956(4) 0.3202(3) 1.0338(3) 0.0526(9) Uani 1 1 d . . .
H32 H -0.0227 0.2721 1.0513 0.063 Uiso 1 1 calc R . .
C33 C -0.2017(5) 0.3582(3) 1.0905(3) 0.0599(10) Uani 1 1 d . . .
H33 H -0.2006 0.3361 1.1466 0.072 Uiso 1 1 calc R . .
C34 C -0.3089(4) 0.4278(3) 1.0665(3) 0.0506(8) Uani 1 1 d . . .
H34 H -0.3821 0.4528 1.1053 0.061 Uiso 1 1 calc R . .
C35 C -0.3086(4) 0.4609(3) 0.9850(2) 0.0425(7) Uani 1 1 d . . .
H35 H -0.3807 0.5103 0.9685 0.051 Uiso 1 1 calc R . .
C36 C -0.2045(3) 0.4225(2) 0.9282(2) 0.0361(6) Uani 1 1 d . . .
H36 H -0.2070 0.4444 0.8719 0.043 Uiso 1 1 calc R . .
P P -0.34460(10) -0.24707(6) 0.80827(5) 0.03818(18) Uani 1 1 d . . .
F1 F -0.4226(6) -0.1710(4) 0.8888(2) 0.154(2) Uani 1 1 d . . .
F2 F -0.2755(6) -0.3268(4) 0.7273(3) 0.1352(17) Uani 1 1 d . . .
F3 F -0.3647(3) -0.1468(2) 0.75602(19) 0.0763(8) Uani 1 1 d . . .
F4 F -0.3279(3) -0.3441(2) 0.8631(2) 0.0815(8) Uani 1 1 d . . .
F5 F -0.1848(4) -0.1836(3) 0.8645(3) 0.1171(15) Uani 1 1 d . . .
F6 F -0.5033(4) -0.3127(3) 0.7493(3) 0.1115(13) 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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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
N Cu S1 90.48(6) . . ?
N Cu S3 90.75(7) . . ?
S1 Cu S3 123.45(3) . . ?
N Cu S2 90.71(7) . . ?
S1 Cu S2 121.93(3) . . ?
S3 Cu S2 114.58(3) . . ?
C7 N C4 111.8(2) . . ?
C7 N C1 111.5(2) . . ?
C4 N C1 111.3(2) . . ?
C7 N Cu 107.54(16) . . ?
C4 N Cu 107.13(16) . . ?
C1 N Cu 107.31(16) . . ?
C2 S1 C3 101.22(14) . . ?
C2 S1 Cu 94.84(9) . . ?
C3 S1 Cu 110.54(12) . . ?
C5 S2 C6 100.70(13) . . ?
C5 S2 Cu 94.82(10) . . ?
C6 S2 Cu 109.28(10) . . ?
C8 S3 C9 102.14(15) . . ?
C8 S3 Cu 94.04(11) . . ?
C9 S3 Cu 105.86(11) . . ?
N C1 C2 112.3(2) . . ?
C1 C2 S1 113.49(19) . . ?
C11 C3 S1 113.3(2) . . ?
N C4 C5 112.5(2) . . ?
C4 C5 S2 114.34(19) . . ?
C21 C6 S2 109.41(19) . . ?
N C7 C8 113.0(2) . . ?
C7 C8 S3 113.6(2) . . ?
C31 C9 S3 113.2(2) . . ?
C16 C11 C12 119.4(4) . . ?
C16 C11 C3 122.4(3) . . ?
C12 C11 C3 118.1(4) . . ?
C13 C12 C11 119.7(5) . . ?
C14 C13 C12 120.7(6) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 119.7(5) . . ?
C11 C16 C15 120.4(4) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 C6 120.4(3) . . ?
C26 C21 C6 120.8(3) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 120.1(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C26 120.5(3) . . ?
C25 C26 C21 119.9(3) . . ?
C32 C31 C36 117.6(3) . . ?
C32 C31 C9 121.8(3) . . ?
C36 C31 C9 120.6(3) . . ?
C33 C32 C31 120.7(3) . . ?
C34 C33 C32 120.8(3) . . ?
C33 C34 C35 119.2(3) . . ?
C36 C35 C34 120.2(3) . . ?
C35 C36 C31 121.5(3) . . ?
F2 P F1 176.9(3) . . ?
F2 P F5 91.0(3) . . ?
F1 P F5 91.8(3) . . ?
F2 P F6 87.4(3) . . ?
F1 P F6 89.7(3) . . ?
F5 P F6 178.4(2) . . ?
F2 P F4 90.9(2) . . ?
F1 P F4 88.11(18) . . ?
F5 P F4 87.96(15) . . ?
F6 P F4 92.28(17) . . ?
F2 P F3 91.2(2) . . ?
F1 P F3 89.79(18) . . ?
F5 P F3 92.22(14) . . ?
F6 P F3 87.60(15) . . ?
F4 P F3 177.89(17) . . ?
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
Cu N 2.188(2) . ?
Cu S1 2.2561(8) . ?
Cu S3 2.2692(9) . ?
Cu S2 2.2701(8) . ?
N C7 1.478(4) . ?
N C4 1.480(4) . ?
N C1 1.480(3) . ?
S1 C2 1.822(3) . ?
S1 C3 1.828(3) . ?
S2 C5 1.824(3) . ?
S2 C6 1.834(3) . ?
S3 C8 1.823(3) . ?
S3 C9 1.836(3) . ?
C1 C2 1.524(4) . ?
C3 C11 1.510(5) . ?
C4 C5 1.529(4) . ?
C6 C21 1.507(4) . ?
C7 C8 1.531(5) . ?
C9 C31 1.492(5) . ?
C11 C16 1.379(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.375(9) . ?
C14 C15 1.373(8) . ?
C15 C16 1.389(6) . ?
C21 C22 1.390(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.394(5) . ?
C31 C32 1.393(5) . ?
C31 C36 1.402(4) . ?
C32 C33 1.386(6) . ?
C33 C34 1.379(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.374(5) . ?
P F2 1.534(3) . ?
P F1 1.560(3) . ?
P F5 1.563(3) . ?
P F6 1.572(3) . ?
P F4 1.587(2) . ?
P F3 1.595(2) . ?
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
S1 Cu N C7 -131.99(17) . . . . ?
S3 Cu N C7 -8.53(17) . . . . ?
S2 Cu N C7 106.07(17) . . . . ?
S1 Cu N C4 107.70(16) . . . . ?
S3 Cu N C4 -128.83(16) . . . . ?
S2 Cu N C4 -14.24(16) . . . . ?
S1 Cu N C1 -11.97(18) . . . . ?
S3 Cu N C1 111.50(18) . . . . ?
S2 Cu N C1 -133.91(18) . . . . ?
N Cu S1 C2 -12.47(13) . . . . ?
S3 Cu S1 C2 -103.68(11) . . . . ?
S2 Cu S1 C2 78.66(11) . . . . ?
N Cu S1 C3 91.43(12) . . . . ?
S3 Cu S1 C3 0.22(11) . . . . ?
S2 Cu S1 C3 -177.44(10) . . . . ?
N Cu S2 C5 -9.91(11) . . . . ?
S1 Cu S2 C5 -100.91(10) . . . . ?
S3 Cu S2 C5 81.24(10) . . . . ?
N Cu S2 C6 93.21(11) . . . . ?
S1 Cu S2 C6 2.21(10) . . . . ?
S3 Cu S2 C6 -175.64(10) . . . . ?
N Cu S3 C8 -15.04(12) . . . . ?
S1 Cu S3 C8 76.03(11) . . . . ?
S2 Cu S3 C8 -106.16(11) . . . . ?
N Cu S3 C9 88.80(13) . . . . ?
S1 Cu S3 C9 179.87(11) . . . . ?
S2 Cu S3 C9 -2.32(12) . . . . ?
C7 N C1 C2 156.4(2) . . . . ?
C4 N C1 C2 -78.0(3) . . . . ?
Cu N C1 C2 38.9(3) . . . . ?
N C1 C2 S1 -55.2(3) . . . . ?
C3 S1 C2 C1 -74.3(2) . . . . ?
Cu S1 C2 C1 37.8(2) . . . . ?
C2 S1 C3 C11 -68.0(2) . . . . ?
Cu S1 C3 C11 -167.60(19) . . . . ?
C7 N C4 C5 -77.7(3) . . . . ?
C1 N C4 C5 156.9(2) . . . . ?
Cu N C4 C5 39.8(3) . . . . ?
N C4 C5 S2 -53.9(3) . . . . ?
C6 S2 C5 C4 -75.8(2) . . . . ?
Cu S2 C5 C4 34.9(2) . . . . ?
C5 S2 C6 C21 -178.5(2) . . . . ?
Cu S2 C6 C21 82.4(2) . . . . ?
C4 N C7 C8 153.2(2) . . . . ?
C1 N C7 C8 -81.5(3) . . . . ?
Cu N C7 C8 35.9(3) . . . . ?
N C7 C8 S3 -54.6(3) . . . . ?
C9 S3 C8 C7 -67.8(2) . . . . ?
Cu S3 C8 C7 39.4(2) . . . . ?
C8 S3 C9 C31 -70.3(2) . . . . ?
Cu S3 C9 C31 -168.08(19) . . . . ?
S1 C3 C11 C16 -43.8(4) . . . . ?
S1 C3 C11 C12 136.3(4) . . . . ?
C16 C11 C12 C13 -2.2(9) . . . . ?
C3 C11 C12 C13 177.7(6) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
C12 C13 C14 C15 2.7(14) . . . . ?
C13 C14 C15 C16 -2.4(11) . . . . ?
C12 C11 C16 C15 2.5(7) . . . . ?
C3 C11 C16 C15 -177.4(4) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
S2 C6 C21 C22 -104.9(3) . . . . ?
S2 C6 C21 C26 76.6(4) . . . . ?
C26 C21 C22 C23 1.7(5) . . . . ?
C6 C21 C22 C23 -176.7(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C24 C25 C26 C21 0.9(7) . . . . ?
C22 C21 C26 C25 -2.1(6) . . . . ?
C6 C21 C26 C25 176.4(4) . . . . ?
S3 C9 C31 C32 95.1(3) . . . . ?
S3 C9 C31 C36 -85.3(3) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C9 C31 C32 C33 179.4(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C31 -1.3(4) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
C9 C31 C36 C35 -178.8(3) . . . . ?
