#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/71/2227115.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_2227115
loop_
_publ_author_name
'Silvério, H. A.'
'Guilardi, S.'
'Flauzino Neto, Wilson P.'
'Amin, Raquel S.'
'Oliveira, Marcelo R. L.'
_publ_section_title
;
 Bis(tetraphenylphosphonium)
 bis[N-(phenylsulfonyl)dithiocarbimato-κ²S,S']platinate(II)
 monohydrate
;
_journal_coeditor_code           WM2374
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m971
_journal_page_last               m972
_journal_paper_doi               10.1107/S1600536810027364
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C24 H20 P)2 [Pt (C7 H5 N O2 S3)2], H2 O'
_chemical_formula_moiety
'2(C24 H20 P +), C14 H10 N2 O4 Pt S6 2-, H2 O'
_chemical_formula_sum            'C62 H52 N2 O5 P2 Pt S6'
_chemical_formula_weight         1354.45
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) bis[N-(phenylsulfonyl)dithiocarbimato-
κ²S,S']platinate(II) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.4400(10)
_cell_angle_beta                 90.9160(10)
_cell_angle_gamma                107.7770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.29720(10)
_cell_length_b                   13.6482(3)
_cell_length_c                   24.4279(5)
_cell_measurement_reflns_used    45459
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.91
_cell_volume                     2829.11(9)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω-scan CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20391
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.6619
_exptl_absorpt_correction_T_min  0.2747
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Becker & Coppens, 1974)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+1.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                9007
_reflns_number_total             10825
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2374.cif
_cod_data_source_block           I
_cod_database_code               2227115
_cod_database_fobs_code          2227115
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S S11 -0.06940(9) 0.41599(6) 0.40357(3) 0.02706(17) Uani d . 1 . .
S S12 0.11144(9) 0.36578(6) 0.47859(3) 0.03094(18) Uani d . 1 . .
C C13 0.1860(3) 0.4189(2) 0.28919(13) 0.0287(7) Uani d . 1 . .
H H13 0.2687 0.4035 0.3042 0.034 Uiso calc R 1 . .
C C11 0.0398(3) 0.3352(2) 0.40783(12) 0.0230(6) Uani d . 1 . .
C C14 0.2089(4) 0.5150(3) 0.27555(14) 0.0384(8) Uani d . 1 . .
H H14 0.3078 0.5659 0.2812 0.046 Uiso calc R 1 . .
C C12 0.0412(3) 0.3465(2) 0.28049(12) 0.0235(6) Uani d . 1 . .
C C17 -0.0809(3) 0.3676(2) 0.25841(13) 0.0300(7) Uani d . 1 . .
H H17 -0.1802 0.3171 0.2528 0.036 Uiso calc R 1 . .
C C15 0.0863(4) 0.5357(3) 0.25371(14) 0.0386(8) Uani d . 1 . .
H H15 0.1017 0.6017 0.2449 0.046 Uiso calc R 1 . .
S S13 0.00917(8) 0.22849(6) 0.30179(3) 0.02565(16) Uani d . 1 . .
O O12 0.1052(3) 0.17106(17) 0.27112(9) 0.0366(5) Uani d . 1 . .
O O11 -0.1508(2) 0.17218(17) 0.29224(10) 0.0385(6) Uani d . 1 . .
N N11 0.0747(3) 0.26262(18) 0.36796(10) 0.0247(5) Uani d . 1 . .
C C16 -0.0564(4) 0.4629(3) 0.24468(14) 0.0362(8) Uani d . 1 . .
H H16 -0.1388 0.4777 0.2289 0.043 Uiso calc R 1 . .
Pt Pt1 0 0.5 0.5 0.02010(5) Uani d S 1 . .
Pt Pt2 0.5 0.5 0 0.02475(5) Uani d S 1 . .
S S23 0.81532(9) 0.71226(6) 0.20011(3) 0.03114(18) Uani d . 1 . .
S S22 0.74019(9) 0.62887(6) 0.02179(3) 0.03132(18) Uani d . 1 . .
S S21 0.55254(9) 0.54490(6) 0.09806(3) 0.03022(18) Uani d . 1 . .
N N21 0.8306(3) 0.70654(19) 0.13353(11) 0.0283(6) Uani d . 1 . .
C C24 0.6123(3) 0.9395(2) 0.24646(13) 0.0318(7) Uani d . 1 . .
H H24 0.6381 1.0143 0.2509 0.038 Uiso calc R 1 . .
O O21 0.7619(3) 0.60907(18) 0.21057(10) 0.0414(6) Uani d . 1 . .
O O22 0.9592(2) 0.78453(19) 0.23015(10) 0.0439(6) Uani d . 1 . .
C C23 0.7164(3) 0.8871(2) 0.22877(13) 0.0295(7) Uani d . 1 . .
H H23 0.8144 0.926 0.2215 0.035 Uiso calc R 1 . .
C C21 0.7242(3) 0.6380(2) 0.09349(13) 0.0261(7) Uani d . 1 . .
C C27 0.5358(4) 0.7204(2) 0.23234(13) 0.0318(7) Uani d . 1 . .
H H27 0.5096 0.6454 0.2273 0.038 Uiso calc R 1 . .
C C25 0.4697(4) 0.8828(3) 0.25768(14) 0.0349(8) Uani d . 1 . .
H H25 0.3982 0.9187 0.2702 0.042 Uiso calc R 1 . .
C C22 0.6780(3) 0.7776(2) 0.22156(13) 0.0272(7) Uani d . 1 . .
C C26 0.4324(4) 0.7733(3) 0.25046(14) 0.0349(8) Uani d . 1 . .
H H26 0.3349 0.7343 0.258 0.042 Uiso calc R 1 . .
C C210 -0.2462(4) 0.1953(3) -0.09500(15) 0.0411(8) Uani d . 1 . .
H H210 -0.1779 0.1939 -0.1235 0.049 Uiso calc R 1 . .
C C226 -0.0696(3) 0.3418(2) 0.09037(12) 0.0242(6) Uani d . 1 . .
C C223 -0.5993(4) 0.2340(3) 0.19218(17) 0.0524(10) Uani d . 1 . .
H H223 -0.6769 0.2361 0.2169 0.063 Uiso calc R 1 . .
C C212 -0.4956(4) 0.1878(3) -0.06802(16) 0.0481(10) Uani d . 1 . .
H H212 -0.597 0.1835 -0.078 0.058 Uiso calc R 1 . .
C C224 -0.5065(4) 0.3283(3) 0.18381(15) 0.0429(9) Uani d . 1 . .
H H224 -0.5204 0.3947 0.2027 0.051 Uiso calc R 1 . .
C C214 -0.1701(3) 0.1090(2) 0.07698(13) 0.0263(7) Uani d . 1 . .
C C218 -0.1441(4) -0.0645(3) 0.03479(15) 0.0364(8) Uani d . 1 . .
H H218 -0.1581 -0.125 0.0026 0.044 Uiso calc R 1 . .
C C215 -0.1079(4) 0.1098(3) 0.12944(14) 0.0319(7) Uani d . 1 . .
H H215 -0.0987 0.1684 0.1622 0.038 Uiso calc R 1 . .
C C230 0.1913(3) 0.4415(3) 0.12371(14) 0.0343(8) Uani d . 1 . .
H H230 0.2876 0.4456 0.1396 0.041 Uiso calc R 1 . .
C C229 0.1726(4) 0.5298(3) 0.11077(14) 0.0348(8) Uani d . 1 . .
H H229 0.2558 0.5943 0.1179 0.042 Uiso calc R 1 . .
C C221 -0.4678(4) 0.1330(3) 0.12952(17) 0.0474(10) Uani d . 1 . .
H H221 -0.4545 0.0661 0.1112 0.057 Uiso calc R 1 . .
C C213 -0.4499(3) 0.1948(3) -0.01252(15) 0.0355(8) Uani d . 1 . .
H H213 -0.5197 0.1941 0.0155 0.043 Uiso calc R 1 . .
C C222 -0.5809(4) 0.1374(3) 0.16531(19) 0.0579(11) Uani d . 1 . .
H H222 -0.6461 0.0733 0.1713 0.069 Uiso calc R 1 . .
C C216 -0.0595(4) 0.0258(3) 0.13409(15) 0.0380(8) Uani d . 1 . .
H H216 -0.0124 0.0284 0.1695 0.046 Uiso calc R 1 . .
C C219 -0.1879(3) 0.0214(2) 0.02941(14) 0.0300(7) Uani d . 1 . .
H H219 -0.2299 0.0203 -0.0065 0.036 Uiso calc R 1 . .
C C211 -0.3956(4) 0.1871(3) -0.10865(16) 0.0448(9) Uani d . 1 . .
H H211 -0.4291 0.1809 -0.1467 0.054 Uiso calc R 1 . .
C C228 0.0331(4) 0.5243(3) 0.08742(15) 0.0352(8) Uani d . 1 . .
H H228 0.0205 0.5848 0.0783 0.042 Uiso calc R 1 . .
C C225 -0.3934(3) 0.3257(3) 0.14790(14) 0.0335(7) Uani d . 1 . .
H H225 -0.3296 0.3903 0.1419 0.04 Uiso calc R 1 . .
C C227 -0.0881(3) 0.4307(2) 0.07732(14) 0.0307(7) Uani d . 1 . .
H H227 -0.1842 0.427 0.0614 0.037 Uiso calc R 1 . .
C C217 -0.0801(4) -0.0623(3) 0.08676(16) 0.0390(8) Uani d . 1 . .
H H217 -0.0502 -0.1213 0.0901 0.047 Uiso calc R 1 . .
C C29 -0.1983(4) 0.2055(3) -0.03956(14) 0.0353(8) Uani d . 1 . .
H H29 -0.0952 0.2143 -0.0293 0.042 Uiso calc R 1 . .
C C28 -0.3011(3) 0.2029(2) 0.00162(13) 0.0268(7) Uani d . 1 . .
C C231 0.0711(3) 0.3476(2) 0.11373(13) 0.0274(7) Uani d . 1 . .
H H231 0.0844 0.2872 0.1228 0.033 Uiso calc R 1 . .
P P2 -0.22894(8) 0.22070(6) 0.07315(3) 0.02458(17) Uani d . 1 . .
C C220 -0.3733(3) 0.2275(2) 0.12047(13) 0.0282(7) Uani d . 1 . .
P P1 0.52139(8) 0.78466(6) 0.44818(3) 0.01989(16) Uani d . 1 . .
C C19 0.6271(3) 0.7986(2) 0.55702(13) 0.0248(6) Uani d . 1 . .
H H19 0.7103 0.7813 0.5397 0.03 Uiso calc R 1 . .
C C123 0.9266(3) 1.0561(2) 0.42403(14) 0.0288(7) Uani d . 1 . .
H H123 1.0122 1.1116 0.4193 0.035 Uiso calc R 1 . .
C C113 0.3828(3) 0.8245(2) 0.54829(13) 0.0247(6) Uani d . 1 . .
H H113 0.3005 0.8265 0.5255 0.03 Uiso calc R 1 . .
C C18 0.5073(3) 0.8035(2) 0.52317(12) 0.0209(6) Uani d . 1 . .
C C114 0.3486(3) 0.7857(2) 0.41446(12) 0.0208(6) Uani d . 1 . .
C C121 0.7655(3) 0.9723(2) 0.48515(12) 0.0226(6) Uani d . 1 . .
H H121 0.7401 0.9707 0.5225 0.027 Uiso calc R 1 . .
C C118 0.2102(3) 0.8672(3) 0.36694(13) 0.0292(7) Uani d . 1 . .
H H118 0.2081 0.9241 0.3517 0.035 Uiso calc R 1 . .
C C125 0.7165(3) 0.8958(2) 0.38297(13) 0.0262(7) Uani d . 1 . .
H H125 0.6564 0.843 0.3503 0.031 Uiso calc R 1 . .
C C127 0.4674(3) 0.5708(2) 0.43920(13) 0.0287(7) Uani d . 1 . .
H H127 0.4043 0.5821 0.4689 0.034 Uiso calc R 1 . .
C C116 0.0808(3) 0.7009(3) 0.38610(14) 0.0334(7) Uani d . 1 . .
H H116 -0.0103 0.644 0.3845 0.04 Uiso calc R 1 . .
C C110 0.6239(3) 0.8188(2) 0.61522(13) 0.0283(7) Uani d . 1 . .
H H110 0.7061 0.8176 0.6383 0.034 Uiso calc R 1 . .
C C119 0.3457(3) 0.8693(2) 0.39263(12) 0.0248(6) Uani d . 1 . .
H H119 0.4359 0.9275 0.3953 0.03 Uiso calc R 1 . .
C C122 0.8882(3) 1.0545(2) 0.47799(13) 0.0269(7) Uani d . 1 . .
H H122 0.9457 1.1097 0.5104 0.032 Uiso calc R 1 . .
C C129 0.5729(4) 0.4536(3) 0.37321(16) 0.0389(8) Uani d . 1 . .
H H129 0.582 0.3844 0.3578 0.047 Uiso calc R 1 . .
C C120 0.6793(3) 0.8918(2) 0.43786(12) 0.0212(6) Uani d . 1 . .
C C124 0.8414(3) 0.9773(2) 0.37678(14) 0.0302(7) Uani d . 1 . .
H H124 0.8687 0.9791 0.3397 0.036 Uiso calc R 1 . .
C C111 0.4991(4) 0.8411(2) 0.63990(13) 0.0308(7) Uani d . 1 . .
H H111 0.4966 0.8554 0.6801 0.037 Uiso calc R 1 . .
C C112 0.3796(3) 0.8426(2) 0.60664(13) 0.0290(7) Uani d . 1 . .
H H112 0.2941 0.8561 0.6239 0.035 Uiso calc R 1 . .
C C130 0.6522(4) 0.5373(3) 0.35300(16) 0.0418(9) Uani d . 1 . .
H H130 0.7154 0.5255 0.3234 0.05 Uiso calc R 1 . .
C C115 0.2154(3) 0.7011(2) 0.41123(13) 0.0288(7) Uani d . 1 . .
H H115 0.2172 0.644 0.4262 0.035 Uiso calc R 1 . .
C C117 0.0783(3) 0.7833(3) 0.36323(13) 0.0322(7) Uani d . 1 . .
H H117 -0.0138 0.7819 0.3451 0.039 Uiso calc R 1 . .
C C131 0.6405(3) 0.6386(2) 0.37554(15) 0.0348(8) Uani d . 1 . .
H H131 0.6955 0.6962 0.3614 0.042 Uiso calc R 1 . .
C C126 0.5483(3) 0.6559(2) 0.41880(12) 0.0234(6) Uani d . 1 . .
C C128 0.4798(4) 0.4700(2) 0.41595(15) 0.0353(8) Uani d . 1 . .
H H128 0.424 0.4118 0.4294 0.042 Uiso calc R 1 . .
O OW 0.1927(3) 0.9828(2) 0.24598(14) 0.0654(8) Uani d . 1 . .
H H1W 0.1616 1.0362 0.2587 0.098 Uiso d R 1 . .
H H2W 0.1166 0.9262 0.2403 0.098 Uiso d R 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 0 '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'
O O 0.0106 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 S11 Pt1 . . 88.30(10) ?
C11 S12 Pt1 . . 88.00(10) ?
C12 C13 C14 . . 118.9(3) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
N11 C11 S11 . . 131.0(2) ?
N11 C11 S12 . . 120.4(2) ?
S11 C11 S12 . . 108.57(16) ?
C15 C14 C13 . . 119.5(3) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C13 C12 C17 . . 121.3(3) ?
C13 C12 S13 . . 119.1(2) ?
C17 C12 S13 . . 119.4(2) ?
C16 C17 C12 . . 119.2(3) ?
C16 C17 H17 . . 120.4 ?
C12 C17 H17 . . 120.4 ?
C16 C15 C14 . . 121.1(3) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
O11 S13 O12 . . 116.04(14) ?
O11 S13 N11 . . 112.57(13) ?
O12 S13 N11 . . 104.85(13) ?
O11 S13 C12 . . 107.86(14) ?
O12 S13 C12 . . 107.06(13) ?
N11 S13 C12 . . 108.09(13) ?
C11 N11 S13 . . 123.0(2) ?
C15 C16 C17 . . 120.1(3) ?
C15 C16 H16 . . 120 ?
C17 C16 H16 . . 120 ?
S11 Pt1 S11 2_566 . 180 ?
S11 Pt1 S12 2_566 2_566 74.95(3) ?
S11 Pt1 S12 . 2_566 105.05(3) ?
S11 Pt1 S12 2_566 . 105.05(3) ?
S11 Pt1 S12 . . 74.95(3) y
S12 Pt1 S12 2_566 . 180 ?
S21 Pt2 S21 2_665 . 180.00(4) ?
S21 Pt2 S22 2_665 2_665 74.22(3) ?
S21 Pt2 S22 . 2_665 105.78(3) ?
S21 Pt2 S22 2_665 . 105.78(3) ?
S21 Pt2 S22 . . 74.22(3) y
S22 Pt2 S22 2_665 . 180.00(4) ?
O21 S23 O22 . . 116.76(14) ?
O21 S23 N21 . . 113.99(14) ?
O22 S23 N21 . . 105.31(14) ?
O21 S23 C22 . . 107.20(14) ?
O22 S23 C22 . . 106.57(14) ?
N21 S23 C22 . . 106.34(13) ?
C21 S22 Pt2 . . 88.79(10) ?
C21 S21 Pt2 . . 89.30(11) ?
C21 N21 S23 . . 120.9(2) ?
C23 C24 C25 . . 120.0(3) ?
C23 C24 H24 . . 120 ?
C25 C24 H24 . . 120 ?
C24 C23 C22 . . 120.0(3) ?
C24 C23 H23 . . 120 ?
C22 C23 H23 . . 120 ?
N21 C21 S22 . . 121.6(2) ?
N21 C21 S21 . . 130.8(2) ?
S22 C21 S21 . . 107.60(17) ?
C26 C27 C22 . . 119.5(3) ?
C26 C27 H27 . . 120.3 ?
C22 C27 H27 . . 120.3 ?
C26 C25 C24 . . 119.6(3) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C27 C22 C23 . . 120.4(3) ?
C27 C22 S23 . . 120.4(2) ?
C23 C22 S23 . . 119.2(2) ?
C27 C26 C25 . . 120.6(3) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C29 C210 C211 . . 119.0(3) ?
C29 C210 H210 . . 120.5 ?
C211 C210 H210 . . 120.5 ?
C231 C226 C227 . . 119.8(3) ?
C231 C226 P2 . . 122.2(2) ?
C227 C226 P2 . . 117.9(2) ?
C222 C223 C224 . . 120.8(3) ?
C222 C223 H223 . . 119.6 ?
C224 C223 H223 . . 119.6 ?
C211 C212 C213 . . 120.5(3) ?
C211 C212 H212 . . 119.8 ?
C213 C212 H212 . . 119.8 ?
C223 C224 C225 . . 119.9(3) ?
C223 C224 H224 . . 120 ?
C225 C224 H224 . . 120 ?
C219 C214 C215 . . 119.6(3) ?
C219 C214 P2 . . 121.8(2) ?
C215 C214 P2 . . 118.6(2) ?
C217 C218 C219 . . 120.3(3) ?
C217 C218 H218 . . 119.8 ?
C219 C218 H218 . . 119.8 ?
C216 C215 C214 . . 120.4(3) ?
C216 C215 H215 . . 119.8 ?
C214 C215 H215 . . 119.8 ?
C231 C230 C229 . . 120.5(3) ?
C231 C230 H230 . . 119.8 ?
C229 C230 H230 . . 119.8 ?
C228 C229 C230 . . 120.1(3) ?
C228 C229 H229 . . 120 ?
C230 C229 H229 . . 120 ?
C222 C221 C220 . . 119.6(3) ?
C222 C221 H221 . . 120.2 ?
C220 C221 H221 . . 120.2 ?
C212 C213 C28 . . 119.1(3) ?
C212 C213 H213 . . 120.5 ?
C28 C213 H213 . . 120.5 ?
C223 C222 C221 . . 120.3(3) ?
C223 C222 H222 . . 119.8 ?
C221 C222 H222 . . 119.8 ?
C215 C216 C217 . . 119.7(3) ?
C215 C216 H216 . . 120.1 ?
C217 C216 H216 . . 120.1 ?
C218 C219 C214 . . 119.7(3) ?
C218 C219 H219 . . 120.1 ?
C214 C219 H219 . . 120.1 ?
C212 C211 C210 . . 121.0(3) ?
C212 C211 H211 . . 119.5 ?
C210 C211 H211 . . 119.5 ?
C227 C228 C229 . . 120.0(3) ?
C227 C228 H228 . . 120 ?
C229 C228 H228 . . 120 ?
C224 C225 C220 . . 119.6(3) ?
C224 C225 H225 . . 120.2 ?
C220 C225 H225 . . 120.2 ?
C228 C227 C226 . . 120.1(3) ?
C228 C227 H227 . . 120 ?
C226 C227 H227 . . 120 ?
C218 C217 C216 . . 120.2(3) ?
C218 C217 H217 . . 119.9 ?
C216 C217 H217 . . 119.9 ?
C210 C29 C28 . . 120.1(3) ?
C210 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C213 C28 C29 . . 120.2(3) ?
C213 C28 P2 . . 122.1(2) ?
C29 C28 P2 . . 117.4(2) ?
C230 C231 C226 . . 119.7(3) ?
C230 C231 H231 . . 120.2 ?
C226 C231 H231 . . 120.2 ?
C28 P2 C214 . . 110.42(14) ?
C28 P2 C220 . . 110.60(14) ?
C214 P2 C220 . . 107.18(14) ?
C28 P2 C226 . . 105.17(14) ?
C214 P2 C226 . . 110.64(14) ?
C220 P2 C226 . . 112.87(14) ?
C221 C220 C225 . . 119.8(3) ?
C221 C220 P2 . . 119.2(2) ?
C225 C220 P2 . . 121.0(2) ?
C18 P1 C114 . . 109.44(13) ?
C18 P1 C120 . . 109.39(13) ?
C114 P1 C120 . . 109.50(13) ?
C18 P1 C126 . . 107.80(13) ?
C114 P1 C126 . . 109.72(13) ?
C120 P1 C126 . . 110.96(13) ?
C110 C19 C18 . . 120.1(3) ?
C110 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C122 C123 C124 . . 120.2(3) ?
C122 C123 H123 . . 119.9 ?
C124 C123 H123 . . 119.9 ?
C112 C113 C18 . . 119.5(3) ?
C112 C113 H113 . . 120.2 ?
C18 C113 H113 . . 120.2 ?
C113 C18 C19 . . 119.8(3) ?
C113 C18 P1 . . 121.6(2) ?
C19 C18 P1 . . 118.6(2) ?
C119 C114 C115 . . 120.1(3) ?
C119 C114 P1 . . 121.3(2) ?
C115 C114 P1 . . 118.7(2) ?
C122 C121 C120 . . 120.3(3) ?
C122 C121 H121 . . 119.8 ?
C120 C121 H121 . . 119.8 ?
C117 C118 C119 . . 120.6(3) ?
C117 C118 H118 . . 119.7 ?
C119 C118 H118 . . 119.7 ?
C124 C125 C120 . . 119.4(3) ?
C124 C125 H125 . . 120.3 ?
C120 C125 H125 . . 120.3 ?
C128 C127 C126 . . 119.5(3) ?
C128 C127 H127 . . 120.2 ?
C126 C127 H127 . . 120.2 ?
C115 C116 C117 . . 120.3(3) ?
C115 C116 H116 . . 119.8 ?
C117 C116 H116 . . 119.8 ?
C19 C110 C111 . . 119.4(3) ?
C19 C110 H110 . . 120.3 ?
C111 C110 H110 . . 120.3 ?
C118 C119 C114 . . 119.6(3) ?
C118 C119 H119 . . 120.2 ?
C114 C119 H119 . . 120.2 ?
C123 C122 C121 . . 120.0(3) ?
C123 C122 H122 . . 120 ?
C121 C122 H122 . . 120 ?
C130 C129 C128 . . 120.1(3) ?
C130 C129 H129 . . 120 ?
C128 C129 H129 . . 120 ?
C121 C120 C125 . . 119.3(3) ?
C121 C120 P1 . . 119.6(2) ?
C125 C120 P1 . . 121.1(2) ?
C123 C124 C125 . . 120.6(3) ?
C123 C124 H124 . . 119.7 ?
C125 C124 H124 . . 119.7 ?
C112 C111 C110 . . 120.6(3) ?
C112 C111 H111 . . 119.7 ?
C110 C111 H111 . . 119.7 ?
C111 C112 C113 . . 120.6(3) ?
C111 C112 H112 . . 119.7 ?
C113 C112 H112 . . 119.7 ?
C129 C130 C131 . . 120.3(3) ?
C129 C130 H130 . . 119.8 ?
C131 C130 H130 . . 119.8 ?
C116 C115 C114 . . 119.7(3) ?
C116 C115 H115 . . 120.2 ?
C114 C115 H115 . . 120.2 ?
C118 C117 C116 . . 119.7(3) ?
C118 C117 H117 . . 120.1 ?
C116 C117 H117 . . 120.1 ?
C130 C131 C126 . . 119.8(3) ?
C130 C131 H131 . . 120.1 ?
C126 C131 H131 . . 120.1 ?
C131 C126 C127 . . 119.8(3) ?
C131 C126 P1 . . 122.3(2) ?
C127 C126 P1 . . 117.9(2) ?
C127 C128 C129 . . 120.4(3) ?
C127 C128 H128 . . 119.8 ?
C129 C128 H128 . . 119.8 ?
H1W OW H2W . . 107.7 ?
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
S11 C11 . 1.732(3) ?
S11 Pt1 . 2.3111(7) y
S12 C11 . 1.736(3) ?
S12 Pt1 . 2.3171(7) y
C13 C12 . 1.378(4) ?
C13 C14 . 1.394(4) ?
C13 H13 . 0.95 ?
C11 N11 . 1.314(4) ?
C14 C15 . 1.386(5) ?
C14 H14 . 0.95 ?
C12 C17 . 1.387(4) ?
C12 S13 . 1.764(3) ?
C17 C16 . 1.382(4) ?
C17 H17 . 0.95 ?
C15 C16 . 1.365(5) ?
C15 H15 . 0.95 ?
S13 O11 . 1.433(2) ?
S13 O12 . 1.452(2) ?
S13 N11 . 1.611(3) ?
C16 H16 . 0.95 ?
Pt1 S11 2_566 2.3111(7) ?
Pt1 S12 2_566 2.3171(7) ?
Pt2 S21 2_665 2.3130(8) ?
Pt2 S21 . 2.3130(8) y
Pt2 S22 2_665 2.3299(7) ?
Pt2 S22 . 2.3299(7) y
S23 O21 . 1.437(2) ?
S23 O22 . 1.442(2) ?
S23 N21 . 1.618(3) ?
S23 C22 . 1.780(3) ?
S22 C21 . 1.735(3) ?
S21 C21 . 1.737(3) ?
N21 C21 . 1.314(4) ?
C24 C23 . 1.382(4) ?
C24 C25 . 1.389(4) ?
C24 H24 . 0.95 ?
C23 C22 . 1.387(4) ?
C23 H23 . 0.95 ?
C27 C26 . 1.382(4) ?
C27 C22 . 1.384(4) ?
C27 H27 . 0.95 ?
C25 C26 . 1.388(4) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C210 C29 . 1.376(5) ?
C210 C211 . 1.387(5) ?
C210 H210 . 0.95 ?
C226 C231 . 1.390(4) ?
C226 C227 . 1.391(4) ?
C226 P2 . 1.794(3) ?
C223 C222 . 1.370(5) ?
C223 C224 . 1.382(5) ?
C223 H223 . 0.95 ?
C212 C211 . 1.371(5) ?
C212 C213 . 1.384(5) ?
C212 H212 . 0.95 ?
C224 C225 . 1.383(4) ?
C224 H224 . 0.95 ?
C214 C219 . 1.393(4) ?
C214 C215 . 1.394(4) ?
C214 P2 . 1.793(3) ?
C218 C217 . 1.383(5) ?
C218 C219 . 1.388(4) ?
C218 H218 . 0.95 ?
C215 C216 . 1.382(4) ?
C215 H215 . 0.95 ?
C230 C231 . 1.378(4) ?
C230 C229 . 1.382(4) ?
C230 H230 . 0.95 ?
C229 C228 . 1.381(4) ?
C229 H229 . 0.95 ?
C221 C222 . 1.383(5) ?
C221 C220 . 1.397(4) ?
C221 H221 . 0.95 ?
C213 C28 . 1.385(4) ?
C213 H213 . 0.95 ?
C222 H222 . 0.95 ?
C216 C217 . 1.390(5) ?
C216 H216 . 0.95 ?
C219 H219 . 0.95 ?
C211 H211 . 0.95 ?
C228 C227 . 1.380(4) ?
C228 H228 . 0.95 ?
C225 C220 . 1.399(4) ?
C225 H225 . 0.95 ?
C227 H227 . 0.95 ?
C217 H217 . 0.95 ?
C29 C28 . 1.399(4) ?
C29 H29 . 0.95 ?
C28 P2 . 1.789(3) ?
C231 H231 . 0.95 ?
P2 C220 . 1.793(3) ?
P1 C18 . 1.793(3) ?
P1 C114 . 1.800(3) ?
P1 C120 . 1.804(3) ?
P1 C126 . 1.808(3) ?
C19 C110 . 1.377(4) ?
C19 C18 . 1.404(4) ?
C19 H19 . 0.95 ?
C123 C122 . 1.375(4) ?
C123 C124 . 1.381(4) ?
C123 H123 . 0.95 ?
C113 C112 . 1.383(4) ?
C113 C18 . 1.390(4) ?
C113 H113 . 0.95 ?
C114 C119 . 1.388(4) ?
C114 C115 . 1.396(4) ?
C121 C122 . 1.385(4) ?
C121 C120 . 1.393(4) ?
C121 H121 . 0.95 ?
C118 C117 . 1.382(4) ?
C118 C119 . 1.387(4) ?
C118 H118 . 0.95 ?
C125 C124 . 1.384(4) ?
C125 C120 . 1.401(4) ?
C125 H125 . 0.95 ?
C127 C128 . 1.382(4) ?
C127 C126 . 1.396(4) ?
C127 H127 . 0.95 ?
C116 C115 . 1.384(4) ?
C116 C117 . 1.388(4) ?
C116 H116 . 0.95 ?
C110 C111 . 1.394(4) ?
C110 H110 . 0.95 ?
C119 H119 . 0.95 ?
C122 H122 . 0.95 ?
C129 C130 . 1.375(5) ?
C129 C128 . 1.383(5) ?
C129 H129 . 0.95 ?
C124 H124 . 0.95 ?
C111 C112 . 1.374(4) ?
C111 H111 . 0.95 ?
C112 H112 . 0.95 ?
C130 C131 . 1.384(4) ?
C130 H130 . 0.95 ?
C115 H115 . 0.95 ?
C117 H117 . 0.95 ?
C131 C126 . 1.388(4) ?
C131 H131 . 0.95 ?
C128 H128 . 0.95 ?
OW H1W . 0.85 ?
OW H2W . 0.85 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
OW H1W O12 1_565 0.85 2.01 2.845(3) 165.9 y
OW H2W O22 1_455 0.85 1.99 2.831(4) 172 y
C16 H16 O21 1_455 0.95 2.39 3.230(4) 147.7 y
C17 H17 O11 . 0.95 2.5 2.889(4) 104.6 y
C24 H24 O11 1_665 0.95 2.39 3.154(4) 137.3 y
C25 H25 OW . 0.95 2.46 3.303(4) 148.6 y
C27 H27 O21 . 0.95 2.56 2.926(4) 103.3 y
C110 H110 N11 2_666 0.95 2.58 3.371(4) 140.9 y
C112 H112 O11 2_566 0.95 2.51 3.292(4) 139.3 y
C123 H123 N11 1_665 0.95 2.61 3.385(4) 138.9 y
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 S11 C11 N11 . . . . -174.7(3) ?
Pt1 S11 C11 S12 . . . . 3.68(13) ?
Pt1 S12 C11 N11 . . . . 174.9(2) ?
Pt1 S12 C11 S11 . . . . -3.67(13) ?
C12 C13 C14 C15 . . . . 0.1(5) ?
C14 C13 C12 C17 . . . . 0.2(4) ?
C14 C13 C12 S13 . . . . -176.1(2) ?
C13 C12 C17 C16 . . . . 0.3(4) ?
S13 C12 C17 C16 . . . . 176.5(2) ?
C13 C14 C15 C16 . . . . -0.8(5) ?
C13 C12 S13 O11 . . . . 175.5(2) ?
C17 C12 S13 O11 . . . . -0.8(3) ?
C13 C12 S13 O12 . . . . -58.9(3) ?
C17 C12 S13 O12 . . . . 124.7(2) ?
C13 C12 S13 N11 . . . . 53.5(3) ?
C17 C12 S13 N11 . . . . -122.8(2) ?
S11 C11 N11 S13 . . . . -3.3(4) ?
S12 C11 N11 S13 . . . . 178.56(15) ?
O11 S13 N11 C11 . . . . -68.1(3) ?
O12 S13 N11 C11 . . . . 164.8(2) ?
C12 S13 N11 C11 . . . . 50.9(3) ?
C14 C15 C16 C17 . . . . 1.3(5) ?
C12 C17 C16 C15 . . . . -1.0(5) ?
C11 S11 Pt1 S12 . . . 2_566 177.30(9) ?
C11 S11 Pt1 S12 . . . . -2.70(9) ?
C11 S12 Pt1 S11 . . . 2_566 -177.30(9) ?
C11 S12 Pt1 S11 . . . . 2.70(9) ?
S21 Pt2 S22 C21 2_665 . . . 178.15(10) ?
S21 Pt2 S22 C21 . . . . -1.85(10) ?
S22 Pt2 S21 C21 2_665 . . . -178.15(9) ?
S22 Pt2 S21 C21 . . . . 1.85(9) ?
O21 S23 N21 C21 . . . . 43.2(3) ?
O22 S23 N21 C21 . . . . 172.5(2) ?
C22 S23 N21 C21 . . . . -74.7(3) ?
C25 C24 C23 C22 . . . . 0.8(5) ?
S23 N21 C21 S22 . . . . -178.76(15) ?
S23 N21 C21 S21 . . . . 1.4(4) ?
Pt2 S22 C21 N21 . . . . -177.4(2) ?
Pt2 S22 C21 S21 . . . . 2.49(13) ?
Pt2 S21 C21 N21 . . . . 177.4(3) ?
Pt2 S21 C21 S22 . . . . -2.51(13) ?
C23 C24 C25 C26 . . . . -0.7(5) ?
C26 C27 C22 C23 . . . . -0.1(5) ?
C26 C27 C22 S23 . . . . 178.2(2) ?
C24 C23 C22 C27 . . . . -0.4(5) ?
C24 C23 C22 S23 . . . . -178.8(2) ?
O21 S23 C22 C27 . . . . -13.4(3) ?
O22 S23 C22 C27 . . . . -139.1(3) ?
N21 S23 C22 C27 . . . . 108.9(3) ?
O21 S23 C22 C23 . . . . 165.0(2) ?
O22 S23 C22 C23 . . . . 39.3(3) ?
N21 S23 C22 C23 . . . . -72.7(3) ?
C22 C27 C26 C25 . . . . 0.2(5) ?
C24 C25 C26 C27 . . . . 0.1(5) ?
C222 C223 C224 C225 . . . . 0.0(6) ?
C219 C214 C215 C216 . . . . 2.0(5) ?
P2 C214 C215 C216 . . . . -179.2(2) ?
C231 C230 C229 C228 . . . . -0.3(5) ?
C211 C212 C213 C28 . . . . 1.1(5) ?
C224 C223 C222 C221 . . . . 0.4(7) ?
C220 C221 C222 C223 . . . . -0.6(7) ?
C214 C215 C216 C217 . . . . -3.2(5) ?
C217 C218 C219 C214 . . . . -1.3(5) ?
C215 C214 C219 C218 . . . . 0.3(4) ?
P2 C214 C219 C218 . . . . -178.4(2) ?
C213 C212 C211 C210 . . . . -1.2(6) ?
C29 C210 C211 C212 . . . . -0.7(5) ?
C230 C229 C228 C227 . . . . 0.4(5) ?
C223 C224 C225 C220 . . . . -0.3(5) ?
C229 C228 C227 C226 . . . . -0.3(5) ?
C231 C226 C227 C228 . . . . 0.2(5) ?
P2 C226 C227 C228 . . . . -177.1(2) ?
C219 C218 C217 C216 . . . . 0.1(5) ?
C215 C216 C217 C218 . . . . 2.2(5) ?
C211 C210 C29 C28 . . . . 2.7(5) ?
C212 C213 C28 C29 . . . . 0.9(5) ?
C212 C213 C28 P2 . . . . 176.0(3) ?
C210 C29 C28 C213 . . . . -2.8(5) ?
C210 C29 C28 P2 . . . . -178.2(3) ?
C229 C230 C231 C226 . . . . 0.1(5) ?
C227 C226 C231 C230 . . . . -0.1(4) ?
P2 C226 C231 C230 . . . . 177.1(2) ?
C213 C28 P2 C214 . . . . 117.8(3) ?
C29 C28 P2 C214 . . . . -67.0(3) ?
C213 C28 P2 C220 . . . . -0.7(3) ?
C29 C28 P2 C220 . . . . 174.5(2) ?
C213 C28 P2 C226 . . . . -122.9(3) ?
C29 C28 P2 C226 . . . . 52.4(3) ?
C219 C214 P2 C28 . . . . -2.5(3) ?
C215 C214 P2 C28 . . . . 178.8(2) ?
C219 C214 P2 C220 . . . . 118.1(3) ?
C215 C214 P2 C220 . . . . -60.6(3) ?
C219 C214 P2 C226 . . . . -118.5(2) ?
C215 C214 P2 C226 . . . . 62.8(3) ?
C231 C226 P2 C28 . . . . -130.5(2) ?
C227 C226 P2 C28 . . . . 46.7(3) ?
C231 C226 P2 C214 . . . . -11.2(3) ?
C227 C226 P2 C214 . . . . 166.0(2) ?
C231 C226 P2 C220 . . . . 108.9(3) ?
C227 C226 P2 C220 . . . . -73.9(3) ?
C222 C221 C220 C225 . . . . 0.4(6) ?
C222 C221 C220 P2 . . . . -179.1(3) ?
C224 C225 C220 C221 . . . . 0.1(5) ?
C224 C225 C220 P2 . . . . 179.5(3) ?
C28 P2 C220 C221 . . . . 89.8(3) ?
C214 P2 C220 C221 . . . . -30.6(3) ?
C226 P2 C220 C221 . . . . -152.7(3) ?
C28 P2 C220 C225 . . . . -89.6(3) ?
C214 P2 C220 C225 . . . . 149.9(3) ?
C226 P2 C220 C225 . . . . 27.9(3) ?
C112 C113 C18 C19 . . . . 1.3(4) ?
C112 C113 C18 P1 . . . . -177.5(2) ?
C110 C19 C18 C113 . . . . -2.6(4) ?
C110 C19 C18 P1 . . . . 176.3(2) ?
C114 P1 C18 C113 . . . . -5.1(3) ?
C120 P1 C18 C113 . . . . 114.9(2) ?
C126 P1 C18 C113 . . . . -124.3(2) ?
C114 P1 C18 C19 . . . . 176.1(2) ?
C120 P1 C18 C19 . . . . -63.9(2) ?
C126 P1 C18 C19 . . . . 56.9(2) ?
C18 P1 C114 C119 . . . . 111.1(2) ?
C120 P1 C114 C119 . . . . -8.8(3) ?
C126 P1 C114 C119 . . . . -130.8(2) ?
C18 P1 C114 C115 . . . . -68.0(3) ?
C120 P1 C114 C115 . . . . 172.1(2) ?
C126 P1 C114 C115 . . . . 50.1(3) ?
C18 C19 C110 C111 . . . . 1.8(4) ?
C117 C118 C119 C114 . . . . 0.4(5) ?
C115 C114 C119 C118 . . . . -0.9(4) ?
P1 C114 C119 C118 . . . . 180.0(2) ?
C124 C123 C122 C121 . . . . 1.5(4) ?
C120 C121 C122 C123 . . . . -0.9(4) ?
C122 C121 C120 C125 . . . . -1.0(4) ?
C122 C121 C120 P1 . . . . 179.3(2) ?
C124 C125 C120 C121 . . . . 2.3(4) ?
C124 C125 C120 P1 . . . . -177.9(2) ?
C18 P1 C120 C121 . . . . -0.8(3) ?
C114 P1 C120 C121 . . . . 119.1(2) ?
C126 P1 C120 C121 . . . . -119.7(2) ?
C18 P1 C120 C125 . . . . 179.4(2) ?
C114 P1 C120 C125 . . . . -60.7(3) ?
C126 P1 C120 C125 . . . . 60.6(3) ?
C122 C123 C124 C125 . . . . 0.0(4) ?
C120 C125 C124 C123 . . . . -1.9(4) ?
C19 C110 C111 C112 . . . . 0.3(4) ?
C110 C111 C112 C113 . . . . -1.6(4) ?
C18 C113 C112 C111 . . . . 0.8(4) ?
C128 C129 C130 C131 . . . . 0.5(5) ?
C117 C116 C115 C114 . . . . 1.2(5) ?
C119 C114 C115 C116 . . . . 0.1(4) ?
P1 C114 C115 C116 . . . . 179.2(2) ?
C119 C118 C117 C116 . . . . 0.9(5) ?
C115 C116 C117 C118 . . . . -1.7(5) ?
C129 C130 C131 C126 . . . . 0.0(5) ?
C130 C131 C126 C127 . . . . -0.2(5) ?
C130 C131 C126 P1 . . . . -177.4(3) ?
C128 C127 C126 C131 . . . . -0.2(4) ?
C128 C127 C126 P1 . . . . 177.1(2) ?
C18 P1 C126 C131 . . . . -143.9(3) ?
C114 P1 C126 C131 . . . . 97.0(3) ?
C120 P1 C126 C131 . . . . -24.1(3) ?
C18 P1 C126 C127 . . . . 38.9(3) ?
C114 P1 C126 C127 . . . . -80.2(3) ?
C120 P1 C126 C127 . . . . 158.7(2) ?
C126 C127 C128 C129 . . . . 0.7(5) ?
C130 C129 C128 C127 . . . . -0.9(5) ?
