#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/82/2218259.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_2218259
loop_
_publ_author_name
'Wong, Richard Chee Seng'
'Ooi, Mei Lee'
'Sakurai, Hidehiro'
'Ng, Seik Weng'
_publ_section_title
;
 Tris[2-(deuteriomethylsulfanyl)phenyl]phosphine deuteriochloroform
 0.125-solvate
;
_journal_coeditor_code           TK2251
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o898
_journal_paper_doi               10.1107/S1600536808010817
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H12 D9 P S3, 0.125C D Cl3'
_chemical_formula_moiety         'C21 H12 D9 P S3, 0.125(C D Cl3)'
_chemical_formula_sum            'C21.125 H12 Cl0.375 D9.125 P S3'
_chemical_formula_weight         424.63
_chemical_name_systematic
;Tris[2-(deuteriomethylsulfanyl)phenyl]phosphine deuteriochloroform
 0.125-solvate
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   23.0900(10)
_cell_length_b                   23.090
_cell_length_c                   25.1440(10)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      2.6
_cell_volume                     11609.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and ω'
_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  0.089
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36814
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Diamondoid
_exptl_crystal_F_000             5214
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5929
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.062
_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)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.175
_refine_ls_wR_factor_ref         0.194
_reflns_number_gt                4200
_reflns_number_total             5929
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2251.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11610.0(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2218259
_cod_database_fobs_code          2218259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.3613(6) 0.7404(8) 0.1620(5) 0.0398(13) Uani d PD 0.17 A -1
Cl Cl2 0.2520(7) 0.6046(7) 0.1699(7) 0.0398(13) Uani d PD 0.17 A -1
Cl Cl3 0.3839(7) 0.6288(7) 0.1538(7) 0.0398(13) Uani d PD 0.17 A -1
S S1 0.23386(5) 0.27581(5) 0.07002(4) 0.0297(3) Uani d . 1 . .
S S2 0.07625(5) 0.35610(5) 0.07921(4) 0.0307(3) Uani d . 1 . .
S S3 0.22138(5) 0.41664(5) -0.09462(4) 0.0308(3) Uani d . 1 . .
S S4 0.03527(5) -0.10870(5) 0.16513(4) 0.0260(2) Uani d . 1 . .
P P1 0.21057(5) 0.38934(5) 0.02920(4) 0.0231(2) Uani d . 1 . .
P P2 0.0000 0.0000 0.13345(6) 0.0185(3) Uani d S 1 . .
C C1 0.29317(18) 0.39837(19) 0.02368(14) 0.0241(8) Uani d . 1 . .
C C2 0.34626(18) 0.45189(19) -0.00033(15) 0.0268(8) Uani d . 1 . .
H H2 0.3415 0.4884 -0.0121 0.032 Uiso calc R 1 . .
C C3 0.4062(2) 0.4540(2) -0.00774(15) 0.0302(9) Uani d . 1 . .
H H3 0.4417 0.4910 -0.0255 0.036 Uiso calc R 1 . .
C C4 0.41479(19) 0.4038(2) 0.01014(16) 0.0304(9) Uani d . 1 . .
H H4 0.4567 0.4062 0.0055 0.036 Uiso calc R 1 . .
C C5 0.36333(19) 0.3492(2) 0.03509(15) 0.0286(9) Uani d . 1 . .
H H5 0.3701 0.3143 0.0480 0.034 Uiso calc R 1 . .
C C6 0.30210(18) 0.34504(18) 0.04128(14) 0.0243(8) Uani d . 1 . .
C C7 0.2637(2) 0.2188(2) 0.07750(18) 0.0359(10) Uani d . 1 . .
H H7A 0.2267 0.1749 0.0880 0.054 Uiso calc R 1 . .
H H7B 0.2985 0.2353 0.1049 0.054 Uiso calc R 1 . .
H H7C 0.2824 0.2147 0.0437 0.054 Uiso calc R 1 . .
C C8 0.20467(18) 0.39982(18) 0.10092(15) 0.0233(8) Uani d . 1 . .
C C9 0.2594(2) 0.4248(2) 0.13414(16) 0.0347(10) Uani d . 1 . .
H H9 0.3029 0.4425 0.1194 0.042 Uiso calc R 1 . .
C C10 0.2520(2) 0.4246(3) 0.18775(17) 0.0403(11) Uani d . 1 . .
H H10 0.2904 0.4399 0.2098 0.048 Uiso calc R 1 . .
C C11 0.1919(3) 0.4032(2) 0.21056(17) 0.0413(11) Uani d . 1 . .
H H11 0.1881 0.4050 0.2481 0.050 Uiso calc R 1 . .
C C12 0.1353(2) 0.3784(2) 0.17813(16) 0.0316(9) Uani d . 1 . .
H H12 0.0922 0.3619 0.1934 0.038 Uiso calc R 1 . .
C C13 0.14268(19) 0.37816(18) 0.12409(16) 0.0257(8) Uani d . 1 . .
C C14 0.0046(2) 0.3277(2) 0.1209(2) 0.0464(13) Uani d . 1 . .
H H14A -0.0357 0.3098 0.0989 0.070 Uiso calc R 1 . .
H H14B 0.0087 0.3652 0.1421 0.070 Uiso calc R 1 . .
H H14C 0.0015 0.2926 0.1447 0.070 Uiso calc R 1 . .
C C15 0.22337(17) 0.46852(18) 0.00343(15) 0.0243(8) Uani d . 1 . .
C C16 0.22705(18) 0.51897(19) 0.03555(16) 0.0279(9) Uani d . 1 . .
H H16 0.2279 0.5141 0.0730 0.034 Uiso calc R 1 . .
C C17 0.2295(2) 0.5742(2) 0.01652(17) 0.0376(10) Uani d . 1 . .
H H17 0.2304 0.6067 0.0402 0.045 Uiso calc R 1 . .
C C18 0.2308(2) 0.5838(2) -0.03719(17) 0.0327(9) Uani d . 1 . .
H H18 0.2337 0.6235 -0.0509 0.039 Uiso calc R 1 . .
C C19 0.22791(19) 0.53560(19) -0.07160(17) 0.0290(9) Uani d . 1 . .
H H19 0.2290 0.5422 -0.1090 0.035 Uiso calc R 1 . .
C C20 0.22342(17) 0.47825(18) -0.05158(15) 0.0241(8) Uani d . 1 . .
C C21 0.1884(2) 0.4301(2) -0.15450(15) 0.0305(9) Uani d . 1 . .
H H21A 0.1774 0.3932 -0.1792 0.046 Uiso calc R 1 . .
H H21B 0.2219 0.4723 -0.1708 0.046 Uiso calc R 1 . .
H H21C 0.1480 0.4322 -0.1464 0.046 Uiso calc R 1 . .
C C22 0.06906(16) -0.00245(17) 0.10086(14) 0.0181(7) Uani d . 1 . .
C C23 0.10721(17) 0.04262(17) 0.06167(14) 0.0209(7) Uani d . 1 . .
H H23 0.0951 0.0739 0.0491 0.025 Uiso calc R 1 . .
C C24 0.16278(17) 0.04311(17) 0.04031(14) 0.0202(7) Uani d . 1 . .
H H24 0.1887 0.0748 0.0137 0.024 Uiso calc R 1 . .
C C25 0.17988(18) -0.00197(18) 0.05765(14) 0.0225(8) Uani d . 1 . .
H H25 0.2178 -0.0020 0.0430 0.027 Uiso calc R 1 . .
C C26 0.14256(17) -0.04786(18) 0.09647(14) 0.0223(8) Uani d . 1 . .
H H26 0.1550 -0.0792 0.1081 0.027 Uiso calc R 1 . .
C C27 0.08693(17) -0.04882(17) 0.11873(14) 0.0204(7) Uani d . 1 . .
C C28 0.08728(19) -0.13719(19) 0.19390(15) 0.0273(8) Uani d . 1 . .
H H28A 0.0631 -0.1686 0.2228 0.041 Uiso calc R 1 . .
H H28B 0.1280 -0.0989 0.2080 0.041 Uiso calc R 1 . .
H H28C 0.0993 -0.1597 0.1667 0.041 Uiso calc R 1 . .
C C29 0.3291(7) 0.6581(8) 0.1414(7) 0.032(5) Uani d PDU 0.17 A -1
H H29 0.3225 0.6570 0.1020 0.038 Uiso calc PR 0.17 A -1
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'
D D 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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
C7 S1 C6 . . 102.45(19)
C14 S2 C13 . . 104.0(2)
C21 S3 C20 . . 102.65(18)
C27 S4 C28 . . 104.09(17)
C1 P1 C15 . . 102.93(17)
C1 P1 C8 . . 101.70(16)
C15 P1 C8 . . 101.72(17)
C22 P2 C22 3 . 101.27(14)
C22 P2 C22 3 2 101.27(14)
C22 P2 C22 . 2 101.27(14)
C2 C1 C6 . . 117.9(3)
C2 C1 P1 . . 123.4(3)
C6 C1 P1 . . 118.5(3)
C3 C2 C1 . . 121.5(4)
C3 C2 H2 . . 119.2
C1 C2 H2 . . 119.2
C4 C3 C2 . . 120.3(4)
C4 C3 H3 . . 119.9
C2 C3 H3 . . 119.9
C3 C4 C5 . . 120.6(4)
C3 C4 H4 . . 119.7
C5 C4 H4 . . 119.7
C4 C5 C6 . . 120.0(4)
C4 C5 H5 . . 120.0
C6 C5 H5 . . 120.0
C5 C6 C1 . . 119.7(4)
C5 C6 S1 . . 122.4(3)
C1 C6 S1 . . 117.9(3)
S1 C7 H7A . . 109.5
S1 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
S1 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C13 C8 C9 . . 117.5(4)
C13 C8 P1 . . 119.8(3)
C9 C8 P1 . . 122.6(3)
C10 C9 C8 . . 120.8(4)
C10 C9 H9 . . 119.6
C8 C9 H9 . . 119.6
C11 C10 C9 . . 121.9(4)
C11 C10 H10 . . 119.0
C9 C10 H10 . . 119.0
C10 C11 C12 . . 118.9(4)
C10 C11 H11 . . 120.5
C12 C11 H11 . . 120.5
C11 C12 C13 . . 119.2(4)
C11 C12 H12 . . 120.4
C13 C12 H12 . . 120.4
C8 C13 C12 . . 121.6(4)
C8 C13 S2 . . 115.3(3)
C12 C13 S2 . . 123.0(3)
S2 C14 H14A . . 109.5
S2 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
S2 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C16 C15 C20 . . 116.5(3)
C16 C15 P1 . . 123.3(3)
C20 C15 P1 . . 120.0(3)
C17 C16 C15 . . 123.3(4)
C17 C16 H16 . . 118.3
C15 C16 H16 . . 118.3
C16 C17 C18 . . 119.7(4)
C16 C17 H17 . . 120.1
C18 C17 H17 . . 120.1
C17 C18 C19 . . 119.9(4)
C17 C18 H18 . . 120.1
C19 C18 H18 . . 120.1
C20 C19 C18 . . 119.8(4)
C20 C19 H19 . . 120.1
C18 C19 H19 . . 120.1
C19 C20 C15 . . 120.7(4)
C19 C20 S3 . . 120.7(3)
C15 C20 S3 . . 118.5(3)
S3 C21 H21A . . 109.5
S3 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
S3 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C23 C22 C27 . . 118.9(3)
C23 C22 P2 . . 122.4(3)
C27 C22 P2 . . 118.5(3)
C24 C23 C22 . . 121.4(3)
C24 C23 H23 . . 119.3
C22 C23 H23 . . 119.3
C25 C24 C23 . . 119.5(3)
C25 C24 H24 . . 120.2
C23 C24 H24 . . 120.2
C24 C25 C26 . . 120.4(3)
C24 C25 H25 . . 119.8
C26 C25 H25 . . 119.8
C25 C26 C27 . . 120.9(3)
C25 C26 H26 . . 119.5
C27 C26 H26 . . 119.5
C26 C27 C22 . . 118.8(3)
C26 C27 S4 . . 122.8(3)
C22 C27 S4 . . 118.3(3)
S4 C28 H28A . . 109.5
S4 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
S4 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
Cl1 C29 Cl3 . . 112.2(7)
Cl1 C29 Cl2 . . 112.4(7)
Cl3 C29 Cl2 . . 109.7(7)
Cl1 C29 H29 . . 107.5
Cl3 C29 H29 . . 107.5
Cl2 C29 H29 . . 107.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cl1 C29 . 1.737(9)
Cl2 C29 . 1.736(9)
Cl3 C29 . 1.736(9)
S1 C7 . 1.776(4)
S1 C6 . 1.744(4)
S2 C14 . 1.783(4)
S2 C13 . 1.762(4)
S3 C21 . 1.783(4)
S3 C20 . 1.769(4)
S4 C27 . 1.745(4)
S4 C28 . 1.786(4)
P1 C1 . 1.817(4)
P1 C15 . 1.819(4)
P1 C8 . 1.834(4)
P2 C22 3 1.819(3)
P2 C22 . 1.819(3)
P2 C22 2 1.819(3)
C1 C2 . 1.371(5)
C1 C6 . 1.417(5)
C2 C3 . 1.373(5)
C2 H2 . 0.9500
C3 C4 . 1.346(6)
C3 H3 . 0.9500
C4 C5 . 1.378(5)
C4 H4 . 0.9500
C5 C6 . 1.377(5)
C5 H5 . 0.9500
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 C13 . 1.387(5)
C8 C9 . 1.378(5)
C9 C10 . 1.358(6)
C9 H9 . 0.9500
C10 C11 . 1.347(6)
C10 H10 . 0.9500
C11 C12 . 1.398(6)
C11 H11 . 0.9500
C12 C13 . 1.370(5)
C12 H12 . 0.9500
C14 H14A . 0.9800
C14 H14B . 0.9800
C14 H14C . 0.9800
C15 C16 . 1.385(5)
C15 C20 . 1.401(5)
C16 C17 . 1.337(6)
C16 H16 . 0.9500
C17 C18 . 1.367(6)
C17 H17 . 0.9500
C18 C19 . 1.385(6)
C18 H18 . 0.9500
C19 C20 . 1.371(5)
C19 H19 . 0.9500
C21 H21A . 0.9800
C21 H21B . 0.9800
C21 H21C . 0.9800
C22 C23 . 1.383(5)
C22 C27 . 1.400(5)
C23 C24 . 1.386(5)
C23 H23 . 0.9500
C24 C25 . 1.357(5)
C24 H24 . 0.9500
C25 C26 . 1.380(5)
C25 H25 . 0.9500
C26 C27 . 1.391(5)
C26 H26 . 0.9500
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
C29 H29 . 1.0000
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
C15 P1 C1 C2 . -6.0(4)
C8 P1 C1 C2 . -111.1(3)
C15 P1 C1 C6 . 179.1(3)
C8 P1 C1 C6 . 74.0(3)
C6 C1 C2 C3 . 0.6(6)
P1 C1 C2 C3 . -174.3(3)
C1 C2 C3 C4 . -2.1(6)
C2 C3 C4 C5 . 1.3(6)
C3 C4 C5 C6 . 0.9(6)
C4 C5 C6 C1 . -2.4(6)
C4 C5 C6 S1 . 177.3(3)
C2 C1 C6 C5 . 1.6(5)
P1 C1 C6 C5 . 176.7(3)
C2 C1 C6 S1 . -178.1(3)
P1 C1 C6 S1 . -3.0(4)
C7 S1 C6 C5 . -7.1(4)
C7 S1 C6 C1 . 172.6(3)
C1 P1 C8 C13 . -161.9(3)
C15 P1 C8 C13 . 92.1(3)
C1 P1 C8 C9 . 13.9(4)
C15 P1 C8 C9 . -92.2(4)
C13 C8 C9 C10 . 3.6(6)
P1 C8 C9 C10 . -172.2(3)
C8 C9 C10 C11 . -3.3(7)
C9 C10 C11 C12 . 2.3(7)
C10 C11 C12 C13 . -1.7(6)
C9 C8 C13 C12 . -3.1(6)
P1 C8 C13 C12 . 172.8(3)
C9 C8 C13 S2 . 172.8(3)
P1 C8 C13 S2 . -11.3(4)
C11 C12 C13 C8 . 2.2(6)
C11 C12 C13 S2 . -173.4(3)
C14 S2 C13 C8 . 177.7(3)
C14 S2 C13 C12 . -6.5(4)
C1 P1 C15 C16 . -104.6(3)
C8 P1 C15 C16 . 0.5(4)
C1 P1 C15 C20 . 81.7(3)
C8 P1 C15 C20 . -173.2(3)
C20 C15 C16 C17 . 1.0(6)
P1 C15 C16 C17 . -172.9(3)
C15 C16 C17 C18 . -2.3(6)
C16 C17 C18 C19 . 1.5(6)
C17 C18 C19 C20 . 0.3(6)
C18 C19 C20 C15 . -1.6(6)
C18 C19 C20 S3 . -178.7(3)
C16 C15 C20 C19 . 0.9(5)
P1 C15 C20 C19 . 175.0(3)
C16 C15 C20 S3 . 178.1(3)
P1 C15 C20 S3 . -7.8(4)
C21 S3 C20 C19 . -25.5(4)
C21 S3 C20 C15 . 157.3(3)
C22 P2 C22 C23 3 103.4(2)
C22 P2 C22 C23 2 -0.7(3)
C22 P2 C22 C27 3 -81.1(4)
C22 P2 C22 C27 2 174.9(3)
C27 C22 C23 C24 . -0.6(5)
P2 C22 C23 C24 . 174.9(3)
C22 C23 C24 C25 . 0.8(5)
C23 C24 C25 C26 . -0.3(5)
C24 C25 C26 C27 . -0.2(5)
C25 C26 C27 C22 . 0.3(5)
C25 C26 C27 S4 . 176.2(3)
C23 C22 C27 C26 . 0.1(5)
P2 C22 C27 C26 . -175.6(3)
C23 C22 C27 S4 . -176.0(3)
P2 C22 C27 S4 . 8.3(4)
C28 S4 C27 C26 . 23.3(4)
C28 S4 C27 C22 . -160.7(3)
