#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/64/2206492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206492
loop_
_publ_author_name
'Awaleh, Mohamed Osman'
'Badia, Antonnella'
'Brisse, François'
_publ_section_title
;
 trans-Dichlorobis[(phenylsulfanyl)methane-κS]palladium(II)
;
_journal_coeditor_code           LH6472
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1586
_journal_page_last               m1587
_journal_paper_doi               10.1107/S160053680502235X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd Cl2 (C13 H12 S2)2]'
_chemical_formula_moiety         'C26 H24 Cl2 Pd S4'
_chemical_formula_sum            'C26 H24 Cl2 Pd S4'
_chemical_formula_weight         641.99
_chemical_name_systematic
;
trans-Dichlorobis[(phenylsulfanyl)methane-\kS]palladium(II)
;
_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                85.2560(10)
_cell_angle_beta                 82.9880(10)
_cell_angle_gamma                88.0680(10)
_cell_formula_units_Z            2
_cell_length_a                   7.77980(10)
_cell_length_b                   11.0645(2)
_cell_length_c                   15.4006(3)
_cell_measurement_reflns_used    7199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.70
_cell_measurement_theta_min      2.90
_cell_volume                     1310.88(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15821
_diffrn_reflns_theta_full        72.87
_diffrn_reflns_theta_max         72.87
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        -0.02
_diffrn_standards_number         134
_exptl_absorpt_coefficient_mu    10.667
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0399
_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)+(0.0753P)²+1.085P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                4749
_reflns_number_total             4986
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6472.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206492
_cod_database_fobs_code          2206492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Pd1 0.0000 0.5000 0.0000 0.01033(11) Uani d S 1 Pd
Pd2 0.0000 1.0000 0.5000 0.01128(11) Uani d S 1 Pd
Cl2 0.24307(8) 1.07525(6) 0.54448(5) 0.01733(16) Uani d . 1 Cl
Cl1 0.26197(8) 0.59025(6) -0.03969(5) 0.01757(16) Uani d . 1 Cl
S1 0.10940(8) 0.30300(6) 0.01333(5) 0.01190(15) Uani d . 1 S
S2 0.44174(8) 0.15432(6) 0.01706(5) 0.01475(16) Uani d . 1 S
S3 0.46529(9) 0.67160(6) 0.45418(5) 0.01764(17) Uani d . 1 S
S4 0.12173(8) 0.80903(6) 0.47574(5) 0.01323(16) Uani d . 1 S
C11 0.0706(3) 0.2342(2) -0.08300(19) 0.0138(5) Uani d . 1 C
C12 0.1453(4) 0.2773(3) -0.1670(2) 0.0173(6) Uani d . 1 C
H12 0.2146 0.3451 -0.1743 0.021 Uiso calc R 1 H
C13 0.1148(4) 0.2177(3) -0.2385(2) 0.0212(6) Uani d . 1 C
H13 0.1629 0.2459 -0.2944 0.025 Uiso calc R 1 H
C14 0.0122(4) 0.1156(3) -0.2274(2) 0.0247(7) Uani d . 1 C
H14 -0.0058 0.0748 -0.2759 0.030 Uiso calc R 1 H
C15 -0.0634(4) 0.0742(3) -0.1445(2) 0.0227(6) Uani d . 1 C
H15 -0.1331 0.0066 -0.1376 0.027 Uiso calc R 1 H
C16 -0.0347(4) 0.1343(3) -0.0714(2) 0.0185(6) Uani d . 1 C
H16 -0.0858 0.1075 -0.0157 0.022 Uiso calc R 1 H
C17 0.3459(4) 0.3028(3) 0.0003(2) 0.0147(6) Uani d . 1 C
H17A 0.3870 0.3370 -0.0582 0.018 Uiso calc R 1 H
H17B 0.3837 0.3545 0.0419 0.018 Uiso calc R 1 H
C21 0.4396(3) 0.1351(2) 0.13261(19) 0.0136(5) Uani d . 1 C
C22 0.3254(4) 0.1970(3) 0.1913(2) 0.0196(6) Uani d . 1 C
H22 0.2464 0.2536 0.1702 0.023 Uiso calc R 1 H
C23 0.3289(4) 0.1746(3) 0.2812(2) 0.0198(6) Uani d . 1 C
H23 0.2524 0.2164 0.3200 0.024 Uiso calc R 1 H
C24 0.4458(4) 0.0905(3) 0.3133(2) 0.0180(6) Uani d . 1 C
H24 0.4487 0.0758 0.3735 0.022 Uiso calc R 1 H
C25 0.5587(4) 0.0283(3) 0.2547(2) 0.0241(7) Uani d . 1 C
H25 0.6365 -0.0290 0.2761 0.029 Uiso calc R 1 H
C26 0.5576(4) 0.0500(3) 0.1652(2) 0.0184(6) Uani d . 1 C
H26 0.6349 0.0083 0.1268 0.022 Uiso calc R 1 H
C31 0.4389(3) 0.6340(3) 0.3472(2) 0.0157(6) Uani d . 1 C
C32 0.3567(4) 0.7067(3) 0.2860(2) 0.0167(6) Uani d . 1 C
H32 0.3127 0.7831 0.2993 0.020 Uiso calc R 1 H
C33 0.3404(4) 0.6645(3) 0.2045(2) 0.0175(6) Uani d . 1 C
H33 0.2852 0.7129 0.1635 0.021 Uiso calc R 1 H
C34 0.4060(4) 0.5510(3) 0.1843(2) 0.0192(6) Uani d . 1 C
H34 0.3926 0.5225 0.1304 0.023 Uiso calc R 1 H
C35 0.4915(4) 0.4800(3) 0.2445(2) 0.0204(7) Uani d . 1 C
H35 0.5376 0.4045 0.2303 0.025 Uiso calc R 1 H
C36 0.5091(4) 0.5200(3) 0.3255(2) 0.0177(6) Uani d . 1 C
H36 0.5671 0.4718 0.3656 0.021 Uiso calc R 1 H
C37 0.3587(4) 0.8166(3) 0.4627(2) 0.0176(6) Uani d . 1 C
H37A 0.3959 0.8686 0.4104 0.021 Uiso calc R 1 H
H37B 0.3940 0.8534 0.5125 0.021 Uiso calc R 1 H
C41 0.0842(3) 0.7254(2) 0.5805(2) 0.0160(6) Uani d . 1 C
C42 0.1433(4) 0.7656(3) 0.6544(2) 0.0175(6) Uani d . 1 C
H42 0.2016 0.8382 0.6507 0.021 Uiso calc R 1 H
C43 0.1140(4) 0.6958(3) 0.7343(2) 0.0226(6) Uani d . 1 C
H43 0.1531 0.7213 0.7844 0.027 Uiso calc R 1 H
C44 0.0253(4) 0.5872(3) 0.7382(2) 0.0258(7) Uani d . 1 C
H44 0.0075 0.5397 0.7911 0.031 Uiso calc R 1 H
C45 -0.0359(4) 0.5495(3) 0.6649(2) 0.0240(7) Uani d . 1 C
H45 -0.0970 0.4781 0.6688 0.029 Uiso calc R 1 H
C46 -0.0063(4) 0.6185(3) 0.5848(2) 0.0208(6) Uani d . 1 C
H46 -0.0466 0.5933 0.5350 0.025 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
CL1 PD1 CL1 2_565 . 180 y
CL1 PD1 S1 2_565 2_565 96.21(2) y
CL1 PD1 S1 . 2_565 83.79(2) y
CL1 PD1 S1 2_565 . 83.79(2) ?
CL1 PD1 S1 . . 96.21(2) ?
S1 PD1 S1 2_565 . 180 y
CL2 PD2 CL2 2_576 . 180 y
CL2 PD2 S4 2_576 . 84.78(2) y
CL2 PD2 S4 . . 95.22(2) y
CL2 PD2 S4 2_576 2_576 95.22(2) ?
CL2 PD2 S4 . 2_576 84.78(2) ?
S4 PD2 S4 . 2_576 180 y
C11 S1 C17 . . 100.94(13) ?
C11 S1 PD1 . . 106.74(9) ?
C17 S1 PD1 . . 110.12(9) ?
C21 S2 C17 . . 102.81(14) ?
C31 S3 C37 . . 104.13(14) ?
C41 S4 C37 . . 100.59(14) ?
C41 S4 PD2 . . 104.10(9) ?
C37 S4 PD2 . . 109.73(10) ?
C16 C11 C12 . . 121.0(3) ?
C16 C11 S1 . . 117.0(2) ?
C12 C11 S1 . . 122.0(2) ?
C13 C12 C11 . . 119.1(3) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C12 C13 C14 . . 120.4(3) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 120.4(3) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C16 . . 119.9(3) ?
C14 C15 H15 . . 120 ?
C16 C15 H15 . . 120 ?
C11 C16 C15 . . 119.2(3) ?
C11 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
S2 C17 S1 . . 113.15(15) ?
S2 C17 H17A . . 108.9 ?
S1 C17 H17A . . 108.9 ?
S2 C17 H17B . . 108.9 ?
S1 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.8 ?
C22 C21 C26 . . 119.2(3) ?
C22 C21 S2 . . 123.8(2) ?
C26 C21 S2 . . 116.9(2) ?
C23 C22 C21 . . 120.4(3) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C24 C23 C22 . . 120.3(3) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 119.2(3) ?
C23 C24 H24 . . 120.4 ?
C25 C24 H24 . . 120.4 ?
C26 C25 C24 . . 121.2(3) ?
C26 C25 H25 . . 119.4 ?
C24 C25 H25 . . 119.4 ?
C25 C26 C21 . . 119.7(3) ?
C25 C26 H26 . . 120.2 ?
C21 C26 H26 . . 120.2 ?
C32 C31 C36 . . 119.7(3) ?
C32 C31 S3 . . 125.5(2) ?
C36 C31 S3 . . 114.8(2) ?
C31 C32 C33 . . 119.6(3) ?
C31 C32 H32 . . 120.2 ?
C33 C32 H32 . . 120.2 ?
C34 C33 C32 . . 120.4(3) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C35 C34 C33 . . 119.8(3) ?
C35 C34 H34 . . 120.1 ?
C33 C34 H34 . . 120.1 ?
C36 C35 C34 . . 120.7(3) ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C35 C36 C31 . . 119.7(3) ?
C35 C36 H36 . . 120.2 ?
C31 C36 H36 . . 120.2 ?
S3 C37 S4 . . 113.33(16) ?
S3 C37 H37A . . 108.9 ?
S4 C37 H37A . . 108.9 ?
S3 C37 H37B . . 108.9 ?
S4 C37 H37B . . 108.9 ?
H37A C37 H37B . . 107.7 ?
C46 C41 C42 . . 121.4(3) ?
C46 C41 S4 . . 117.2(2) ?
C42 C41 S4 . . 121.4(2) ?
C41 C42 C43 . . 119.2(3) ?
C41 C42 H42 . . 120.4 ?
C43 C42 H42 . . 120.4 ?
C42 C43 C44 . . 119.3(3) ?
C42 C43 H43 . . 120.4 ?
C44 C43 H43 . . 120.4 ?
C45 C44 C43 . . 121.0(3) ?
C45 C44 H44 . . 119.5 ?
C43 C44 H44 . . 119.5 ?
C44 C45 C46 . . 120.0(3) ?
C44 C45 H45 . . 120 ?
C46 C45 H45 . . 120 ?
C41 C46 C45 . . 119.1(3) ?
C41 C46 H46 . . 120.5 ?
C45 C46 H46 . . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 Cl1 2_565 2.2927(6) y
Pd1 Cl1 . 2.2927(6) ?
Pd1 S1 2_565 2.3155(6) y
Pd1 S1 . 2.3155(6) ?
Pd2 Cl2 2_576 2.2924(6) y
Pd2 Cl2 . 2.2925(6) ?
Pd2 S4 . 2.3261(6) y
Pd2 S4 2_576 2.3261(6) ?
S1 C11 . 1.784(3) ?
S1 C17 . 1.826(3) ?
S2 C21 . 1.773(3) ?
S2 C17 . 1.794(3) ?
S3 C31 . 1.770(3) ?
S3 C37 . 1.788(3) ?
S4 C41 . 1.789(3) ?
S4 C37 . 1.834(3) ?
C11 C16 . 1.385(4) ?
C11 C12 . 1.405(4) ?
C12 C13 . 1.377(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.393(5) ?
C13 H13 . 0.93 ?
C14 C15 . 1.386(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.398(5) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 H17a . 0.97 ?
C17 H17b . 0.97 ?
C21 C22 . 1.393(4) ?
C21 C26 . 1.399(4) ?
C22 C23 . 1.390(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.383(4) ?
C23 H23 . 0.93 ?
C24 C25 . 1.389(5) ?
C24 H24 . 0.93 ?
C25 C26 . 1.380(5) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C31 C32 . 1.390(4) ?
C31 C36 . 1.407(4) ?
C32 C33 . 1.397(4) ?
C32 H32 . 0.93 ?
C33 C34 . 1.384(4) ?
C33 H33 . 0.93 ?
C34 C35 . 1.384(5) ?
C34 H34 . 0.93 ?
C35 C36 . 1.382(5) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C37 H37a . 0.97 ?
C37 H37b . 0.97 ?
C41 C46 . 1.389(4) ?
C41 C42 . 1.389(4) ?
C42 C43 . 1.396(4) ?
C42 H42 . 0.93 ?
C43 C44 . 1.400(5) ?
C43 H43 . 0.93 ?
C44 C45 . 1.378(5) ?
C44 H44 . 0.93 ?
C45 C46 . 1.394(4) ?
C45 H45 . 0.93 ?
C46 H46 . 0.93 ?
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_site_symmetry_1
_geom_torsion
CL1 PD1 S1 C11 2_565 77.63(10)
CL1 PD1 S1 C11 . -102.37(10)
CL1 PD1 S1 C17 2_565 -173.63(11)
CL1 PD1 S1 C17 . 6.37(11)
CL2 PD2 S4 C41 2_576 -93.07(10)
CL2 PD2 S4 C41 . 86.93(10)
CL2 PD2 S4 C37 2_576 160.00(11)
CL2 PD2 S4 C37 . -20.00(11)
C17 S1 C11 C16 . 126.4(2)
PD1 S1 C11 C16 . -118.49(19)
C17 S1 C11 C12 . -52.4(2)
PD1 S1 C11 C12 . 62.7(2)
C16 C11 C12 C13 . -0.9(4)
S1 C11 C12 C13 . 177.9(2)
C11 C12 C13 C14 . -0.5(4)
C12 C13 C14 C15 . 1.4(4)
C13 C14 C15 C16 . -0.9(4)
C12 C11 C16 C15 . 1.4(4)
S1 C11 C16 C15 . -177.4(2)
C14 C15 C16 C11 . -0.5(4)
C21 S2 C17 S1 . -84.50(18)
C11 S1 C17 S2 . -71.42(18)
PD1 S1 C17 S2 . 176.05(12)
C17 S2 C21 C22 . 23.9(3)
C17 S2 C21 C26 . -157.8(2)
C26 C21 C22 C23 . 0.1(5)
S2 C21 C22 C23 . 178.3(2)
C21 C22 C23 C24 . -0.1(5)
C22 C23 C24 C25 . -0.4(5)
C23 C24 C25 C26 . 0.8(5)
C24 C25 C26 C21 . -0.7(5)
C22 C21 C26 C25 . 0.3(5)
S2 C21 C26 C25 . -178.1(3)
C37 S3 C31 C32 . 1.6(3)
C37 S3 C31 C36 . -178.3(2)
C36 C31 C32 C33 . 1.7(4)
S3 C31 C32 C33 . -178.2(2)
C31 C32 C33 C34 . -0.1(4)
C32 C33 C34 C35 . -1.4(4)
C33 C34 C35 C36 . 1.4(5)
C34 C35 C36 C31 . 0.2(5)
C32 C31 C36 C35 . -1.8(4)
S3 C31 C36 C35 . 178.2(2)
C31 S3 C37 S4 . 74.09(19)
C41 S4 C37 S3 . 65.05(19)
PD2 S4 C37 S3 . 174.33(12)
C37 S4 C41 C46 . -123.2(2)
PD2 S4 C41 C46 . 123.1(2)
C37 S4 C41 C42 . 56.7(2)
PD2 S4 C41 C42 . -56.9(2)
C46 C41 C42 C43 . 1.3(4)
S4 C41 C42 C43 . -178.6(2)
C41 C42 C43 C44 . -0.2(4)
C42 C43 C44 C45 . -1.2(4)
C43 C44 C45 C46 . 1.5(5)
C42 C41 C46 C45 . -1.0(4)
S4 C41 C46 C45 . 179.0(2)
C44 C45 C46 C41 . -0.4(4)
