#------------------------------------------------------------------------------
#$Date: 2018-09-26 05:29:44 +0200 (Wed 26 de Sep de 2018) $
#$Revision: 211175 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000044.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_8000044
loop_
_publ_author_name
'Ryusuke Noguchi'
'Akihiro Hara'
'Akiyoshi Sugie'
'Sawako Tanabe'
'Kenji Nomiya'
_publ_section_title
;
 Synthesis and Structure of a Molecular Metal Propeller with Three
 Leaves, a Tetranuclear Silver(I) Cluster Formed by 2-Mercaptobenzoate
 and Triphenylphosphine Ligands
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              578
_journal_paper_doi               10.1246/cl.2005.578
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C102 H86 Ag4 O9 P4 S4'
_chemical_formula_weight         2139.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 132.258(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.626(8)
_cell_length_b                   29.464(6)
_cell_length_c                   25.400(5)
_cell_measurement_reflns_used    7977
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.17
_cell_volume                     20841(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            124968
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8656
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.160
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         26002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          7.948
_refine_ls_shift/su_mean         0.281
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2362
_reflns_number_gt                17717
_reflns_number_total             26002
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8000044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ag1 Ag 0.103675(16) 0.655419(16) 0.09814(2) 0.03059(12) Uani 1 1 d .
Ag2 Ag 0.169374(16) 0.519653(14) 0.15975(2) 0.02834(12) Uani 1 1 d .
Ag3 Ag 0.208317(16) 0.625236(14) 0.11727(2) 0.02755(12) Uani 1 1 d .
Ag4 Ag 0.240083(16) 0.642128(15) 0.27984(2) 0.02709(12) Uani 1 1 d .
C11 C 0.0811(2) 0.6012(2) -0.0653(3) 0.0304(12) Uani 1 1 d .
C12 C 0.0940(2) 0.5725(2) -0.0118(3) 0.0290(12) Uani 1 1 d .
C13 C 0.0747(2) 0.5285(2) -0.0291(3) 0.0324(13) Uani 1 1 d .
H13 H 0.0844 0.5085 0.0078 0.039 Uiso 1 1 calc R
C14 C 0.0419(3) 0.5137(3) -0.0989(4) 0.0433(16) Uani 1 1 d .
H14 H 0.0293 0.4838 -0.1097 0.052 Uiso 1 1 calc R
C15 C 0.0276(3) 0.5433(3) -0.1533(4) 0.0482(18) Uani 1 1 d .
H15 H 0.0038 0.5341 -0.2016 0.058 Uiso 1 1 calc R
C16 C 0.0477(2) 0.5857(3) -0.1370(3) 0.0400(15) Uani 1 1 d .
H16 H 0.0393 0.6049 -0.1740 0.048 Uiso 1 1 calc R
C17 C 0.0999(2) 0.6479(2) -0.0532(3) 0.0333(13) Uani 1 1 d .
C21 C 0.3191(3) 0.5029(2) 0.3778(4) 0.0445(17) Uani 1 1 d .
C22 C 0.2738(3) 0.5283(2) 0.3355(3) 0.0358(14) Uani 1 1 d .
C23 C 0.2507(3) 0.5326(2) 0.3605(4) 0.051(2) Uani 1 1 d .
H23 H 0.2214 0.5488 0.3337 0.061 Uiso 1 1 calc R
C24 C 0.2707(4) 0.5131(3) 0.4250(5) 0.068(3) Uani 1 1 d .
H24 H 0.2544 0.5150 0.4416 0.082 Uiso 1 1 calc R
C25 C 0.3153(4) 0.4905(3) 0.4660(5) 0.062(2) Uani 1 1 d .
H25 H 0.3296 0.4788 0.5113 0.075 Uiso 1 1 calc R
C26 C 0.3380(3) 0.4852(3) 0.4425(4) 0.0534(19) Uani 1 1 d .
H26 H 0.3675 0.4690 0.4707 0.064 Uiso 1 1 calc R
C27 C 0.3465(3) 0.4953(3) 0.3560(5) 0.0527(19) Uani 1 1 d .
C31 C 0.2989(2) 0.7219(2) 0.1789(3) 0.0306(12) Uani 1 1 d .
C32 C 0.2900(2) 0.70431(19) 0.2203(3) 0.0254(11) Uani 1 1 d .
C33 C 0.3299(2) 0.6936(2) 0.2919(3) 0.0286(12) Uani 1 1 d .
H33 H 0.3246 0.6807 0.3203 0.034 Uiso 1 1 calc R
C34 C 0.3765(2) 0.7011(2) 0.3220(4) 0.0374(14) Uani 1 1 d .
H34 H 0.4028 0.6938 0.3705 0.045 Uiso 1 1 calc R
C35 C 0.3848(3) 0.7198(3) 0.2799(4) 0.0436(16) Uani 1 1 d .
H35 H 0.4166 0.7258 0.3001 0.052 Uiso 1 1 calc R
C36 C 0.3468(3) 0.7293(3) 0.2101(4) 0.0455(17) Uani 1 1 d .
H36 H 0.3526 0.7412 0.1817 0.055 Uiso 1 1 calc R
C37 C 0.2599(3) 0.7343(2) 0.1012(4) 0.0396(15) Uani 1 1 d .
C41 C 0.1324(2) 0.7023(2) 0.2959(3) 0.0386(15) Uani 1 1 d .
C42 C 0.1484(2) 0.6976(2) 0.2594(3) 0.0328(13) Uani 1 1 d .
C43 C 0.1638(3) 0.7368(2) 0.2472(4) 0.0418(15) Uani 1 1 d .
H43 H 0.1754 0.7335 0.2238 0.050 Uiso 1 1 calc R
C44 C 0.1626(4) 0.7801(3) 0.2684(5) 0.060(2) Uani 1 1 d .
H44 H 0.1720 0.8058 0.2577 0.072 Uiso 1 1 calc R
C45 C 0.1475(4) 0.7850(3) 0.3051(5) 0.068(3) Uani 1 1 d .
H45 H 0.1475 0.8140 0.3215 0.081 Uiso 1 1 calc R
C46 C 0.1324(3) 0.7465(3) 0.3174(4) 0.054(2) Uani 1 1 d .
H46 H 0.1215 0.7502 0.3417 0.065 Uiso 1 1 calc R
C47 C 0.1148(3) 0.6669(3) 0.3124(4) 0.0537(19) Uani 1 1 d .
C101 C 0.0116(2) 0.7070(2) -0.0716(3) 0.0357(14) Uani 1 1 d .
C102 C -0.0120(3) 0.6676(3) -0.1044(4) 0.0509(18) Uani 1 1 d .
H102 H -0.0123 0.6441 -0.0790 0.061 Uiso 1 1 calc R
C103 C -0.0361(3) 0.6618(4) -0.1764(5) 0.072(3) Uani 1 1 d .
H103 H -0.0531 0.6344 -0.1996 0.086 Uiso 1 1 calc R
C104 C -0.0357(3) 0.6947(4) -0.2141(4) 0.073(3) Uani 1 1 d .
H104 H -0.0528 0.6903 -0.2631 0.087 Uiso 1 1 calc R
C105 C -0.0116(3) 0.7321(4) -0.1819(4) 0.069(3) Uani 1 1 d .
H105 H -0.0104 0.7544 -0.2077 0.083 Uiso 1 1 calc R
C106 C 0.0125(2) 0.7403(3) -0.1102(4) 0.0476(18) Uani 1 1 d .
H106 H 0.0293 0.7680 -0.0881 0.057 Uiso 1 1 calc R
C107 C 0.0021(2) 0.7182(2) 0.0322(3) 0.0348(14) Uani 1 1 d .
C108 C -0.0471(2) 0.7190(2) -0.0249(4) 0.0377(14) Uani 1 1 d .
H108 H -0.0592 0.7209 -0.0718 0.045 Uiso 1 1 calc R
C109 C -0.0791(3) 0.7169(3) -0.0148(4) 0.0483(18) Uani 1 1 d .
H109 H -0.1127 0.7163 -0.0542 0.058 Uiso 1 1 calc R
C110 C -0.0607(3) 0.7159(3) 0.0537(5) 0.056(2) Uani 1 1 d .
H110 H -0.0823 0.7157 0.0612 0.068 Uiso 1 1 calc R
C111 C -0.0114(3) 0.7152(3) 0.1125(5) 0.0533(19) Uani 1 1 d .
H111 H 0.0005 0.7136 0.1594 0.064 Uiso 1 1 calc R
C112 C 0.0195(3) 0.7168(3) 0.1012(4) 0.0432(16) Uani 1 1 d .
H112 H 0.0532 0.7170 0.1407 0.052 Uiso 1 1 calc R
C113 C 0.0733(2) 0.7696(2) 0.0441(4) 0.0388(15) Uani 1 1 d .
C114 C 0.0516(3) 0.8091(3) 0.0417(5) 0.067(2) Uani 1 1 d .
H114 H 0.0218 0.8078 0.0303 0.080 Uiso 1 1 calc R
C115 C 0.0750(4) 0.8506(3) 0.0565(7) 0.085(3) Uani 1 1 d .
H115 H 0.0618 0.8773 0.0588 0.102 Uiso 1 1 calc R
C116 C 0.1152(3) 0.8543(3) 0.0678(6) 0.069(3) Uani 1 1 d .
H116 H 0.1288 0.8832 0.0741 0.083 Uiso 1 1 calc R
C117 C 0.1364(3) 0.8156(3) 0.0701(4) 0.056(2) Uani 1 1 d .
H117 H 0.1654 0.8175 0.0795 0.067 Uiso 1 1 calc R
C118 C 0.1154(2) 0.7734(2) 0.0586(4) 0.0429(16) Uani 1 1 d .
H118 H 0.1306 0.7467 0.0610 0.051 Uiso 1 1 calc R
C201 C 0.0786(2) 0.43388(19) 0.0769(3) 0.0274(12) Uani 1 1 d .
C202 C 0.0810(2) 0.4103(2) 0.0321(3) 0.0355(14) Uani 1 1 d .
H202 H 0.1113 0.4023 0.0480 0.043 Uiso 1 1 calc R
C203 C 0.0387(2) 0.3983(2) -0.0367(4) 0.0393(15) Uani 1 1 d .
H203 H 0.0405 0.3821 -0.0672 0.047 Uiso 1 1 calc R
C204 C -0.0053(2) 0.4101(2) -0.0599(4) 0.0377(14) Uani 1 1 d .
H204 H -0.0340 0.4020 -0.1065 0.045 Uiso 1 1 calc R
C205 C -0.0079(2) 0.4335(2) -0.0156(4) 0.0376(14) Uani 1 1 d .
H205 H -0.0383 0.4416 -0.0319 0.045 Uiso 1 1 calc R
C206 C 0.0336(2) 0.4454(2) 0.0525(3) 0.0341(13) Uani 1 1 d .
H206 H 0.0314 0.4614 0.0828 0.041 Uiso 1 1 calc R
C207 C 0.1202(2) 0.4642(2) 0.2162(3) 0.0308(13) Uani 1 1 d .
C208 C 0.1234(2) 0.4317(2) 0.2590(3) 0.0385(15) Uani 1 1 d .
H208 H 0.1347 0.4021 0.2619 0.046 Uiso 1 1 calc R
C209 C 0.1104(3) 0.4416(3) 0.2976(4) 0.0478(18) Uani 1 1 d .
H209 H 0.1129 0.4191 0.3268 0.057 Uiso 1 1 calc R
C210 C 0.0935(3) 0.4852(3) 0.2930(4) 0.0455(17) Uani 1 1 d .
H210 H 0.0841 0.4921 0.3187 0.055 Uiso 1 1 calc R
C211 C 0.0903(3) 0.5176(3) 0.2523(4) 0.0475(18) Uani 1 1 d .
H211 H 0.0789 0.5470 0.2498 0.057 Uiso 1 1 calc R
C212 C 0.1040(2) 0.5080(2) 0.2134(4) 0.0419(16) Uani 1 1 d .
H212 H 0.1023 0.5310 0.1855 0.050 Uiso 1 1 calc R
C213 C 0.1717(2) 0.4022(2) 0.2013(3) 0.0276(12) Uani 1 1 d .
C214 C 0.2217(2) 0.4075(2) 0.2483(3) 0.0305(12) Uani 1 1 d .
H214 H 0.2351 0.4370 0.2581 0.037 Uiso 1 1 calc R
C215 C 0.2518(2) 0.3700(2) 0.2808(4) 0.0388(15) Uani 1 1 d .
H215 H 0.2856 0.3738 0.3128 0.047 Uiso 1 1 calc R
C216 C 0.2318(2) 0.3263(2) 0.2660(3) 0.0351(14) Uani 1 1 d .
H216 H 0.2523 0.3006 0.2880 0.042 Uiso 1 1 calc R
C217 C 0.1832(2) 0.3207(2) 0.2203(3) 0.0340(14) Uani 1 1 d .
H217 H 0.1700 0.2912 0.2104 0.041 Uiso 1 1 calc R
C218 C 0.1528(2) 0.3588(2) 0.1877(3) 0.0301(12) Uani 1 1 d .
H218 H 0.1190 0.3548 0.1561 0.036 Uiso 1 1 calc R
C301 C 0.3051(3) 0.5654(2) 0.1495(4) 0.0418(16) Uani 1 1 d .
C302 C 0.3252(3) 0.5266(3) 0.1456(5) 0.0502(19) Uani 1 1 d .
H302 H 0.3056 0.5057 0.1074 0.060 Uiso 1 1 calc R
C303 C 0.3743(4) 0.5195(3) 0.1986(6) 0.073(3) Uani 1 1 d .
H303 H 0.3883 0.4937 0.1962 0.088 Uiso 1 1 calc R
C304 C 0.4031(4) 0.5495(4) 0.2550(7) 0.099(4) Uani 1 1 d .
H304 H 0.4363 0.5433 0.2924 0.119 Uiso 1 1 calc R
C305 C 0.3832(4) 0.5884(4) 0.2566(7) 0.116(5) Uani 1 1 d .
H305 H 0.4032 0.6107 0.2923 0.140 Uiso 1 1 calc R
C306 C 0.3333(3) 0.5946(3) 0.2048(5) 0.074(3) Uani 1 1 d .
H306 H 0.3191 0.6196 0.2086 0.089 Uiso 1 1 calc R
C307 C 0.2132(3) 0.5213(2) 0.0534(4) 0.0343(14) Uani 1 1 d .
C308 C 0.1786(3) 0.5090(2) -0.0177(4) 0.0461(17) Uani 1 1 d .
H308 H 0.1708 0.5295 -0.0531 0.055 Uiso 1 1 calc R
C309 C 0.1555(3) 0.4679(2) -0.0384(4) 0.0481(18) Uani 1 1 d .
H309 H 0.1325 0.4598 -0.0873 0.058 Uiso 1 1 calc R
C310 C 0.1663(3) 0.4383(2) 0.0139(4) 0.0419(16) Uani 1 1 d .
H310 H 0.1501 0.4100 0.0006 0.050 Uiso 1 1 calc R
C311 C 0.2002(3) 0.4503(2) 0.0842(4) 0.0368(15) Uani 1 1 d .
H311 H 0.2075 0.4300 0.1194 0.044 Uiso 1 1 calc R
C312 C 0.2241(3) 0.4911(2) 0.1048(4) 0.0383(15) Uani 1 1 d .
H312 H 0.2478 0.4988 0.1539 0.046 Uiso 1 1 calc R
C313 C 0.2309(3) 0.6019(2) 0.0070(4) 0.0465(18) Uani 1 1 d .
C314 C 0.2021(3) 0.6383(3) -0.0265(4) 0.0512(19) Uani 1 1 d .
H314 H 0.1869 0.6503 -0.0113 0.061 Uiso 1 1 calc R
C315 C 0.1942(3) 0.6589(3) -0.0843(5) 0.061(2) Uani 1 1 d .
H315 H 0.1740 0.6848 -0.1073 0.073 Uiso 1 1 calc R
C316 C 0.2149(4) 0.6420(3) -0.1053(5) 0.060(2) Uani 1 1 d .
H316 H 0.2120 0.6573 -0.1410 0.072 Uiso 1 1 calc R
C317 C 0.2400(5) 0.6038(4) -0.0775(6) 0.088(3) Uani 1 1 d .
H317 H 0.2525 0.5908 -0.0965 0.105 Uiso 1 1 calc R
C318 C 0.2484(4) 0.5822(3) -0.0212(5) 0.070(3) Uani 1 1 d .
H318 H 0.2658 0.5545 -0.0024 0.084 Uiso 1 1 calc R
C401 C 0.2897(2) 0.63264(19) 0.4615(3) 0.0304(13) Uani 1 1 d .
C402 C 0.2432(2) 0.6286(2) 0.4332(3) 0.0309(13) Uani 1 1 d .
H402 H 0.2175 0.6403 0.3871 0.037 Uiso 1 1 calc R
C403 C 0.2332(3) 0.6077(2) 0.4712(4) 0.0392(15) Uani 1 1 d .
H403 H 0.2010 0.6054 0.4512 0.047 Uiso 1 1 calc R
C404 C 0.2697(3) 0.5907(2) 0.5370(4) 0.0452(17) Uani 1 1 d .
H404 H 0.2629 0.5763 0.5630 0.054 Uiso 1 1 calc R
C405 C 0.3166(3) 0.5943(3) 0.5663(4) 0.0548(19) Uani 1 1 d .
H405 H 0.3420 0.5819 0.6120 0.066 Uiso 1 1 calc R
C406 C 0.3267(3) 0.6159(3) 0.5292(4) 0.0481(18) Uani 1 1 d .
H406 H 0.3590 0.6193 0.5503 0.058 Uiso 1 1 calc R
C407 C 0.2981(2) 0.7212(2) 0.4268(3) 0.0283(12) Uani 1 1 d .
C408 C 0.3006(3) 0.7356(2) 0.4811(4) 0.0495(19) Uani 1 1 d .
H408 H 0.3048 0.7138 0.5126 0.059 Uiso 1 1 calc R
C409 C 0.2971(3) 0.7815(3) 0.4903(4) 0.055(2) Uani 1 1 d .
H409 H 0.2980 0.7906 0.5271 0.067 Uiso 1 1 calc R
C410 C 0.2924(3) 0.8130(2) 0.4476(4) 0.0454(17) Uani 1 1 d .
H410 H 0.2913 0.8443 0.4555 0.054 Uiso 1 1 calc R
C411 C 0.2892(3) 0.7998(2) 0.3919(4) 0.0423(16) Uani 1 1 d .
H411 H 0.2854 0.8219 0.3613 0.051 Uiso 1 1 calc R
C412 C 0.2915(2) 0.7543(2) 0.3815(3) 0.0323(13) Uani 1 1 d .
H412 H 0.2884 0.7453 0.3427 0.039 Uiso 1 1 calc R
C413 C 0.3605(2) 0.6496(2) 0.4524(3) 0.0316(13) Uani 1 1 d .
C414 C 0.3997(3) 0.6741(3) 0.5112(4) 0.0451(16) Uani 1 1 d .
H414 H 0.3950 0.6989 0.5297 0.054 Uiso 1 1 calc R
C415 C 0.4460(3) 0.6611(3) 0.5421(4) 0.059(2) Uani 1 1 d .
H415 H 0.4729 0.6771 0.5823 0.071 Uiso 1 1 calc R
C416 C 0.4531(3) 0.6252(3) 0.5151(5) 0.066(3) Uani 1 1 d .
H416 H 0.4848 0.6165 0.5374 0.079 Uiso 1 1 calc R
C417 C 0.4152(3) 0.6024(3) 0.4572(5) 0.055(2) Uani 1 1 d .
H417 H 0.4205 0.5781 0.4385 0.066 Uiso 1 1 calc R
C418 C 0.3692(2) 0.6141(2) 0.4254(4) 0.0420(16) Uani 1 1 d .
H418 H 0.3429 0.5979 0.3845 0.050 Uiso 1 1 calc R
C1S C 0.3883(9) 0.7111(10) 0.1034(14) 0.193(15) Uani 0.80 1 d P
C2S C 0.3513(8) 0.6706(6) 0.0765(13) 0.137(8) Uani 0.80 1 d P
C3S C 0.0076(4) 0.5983(7) 0.2815(6) 0.117(8) Uani 0.75 1 d P
O11 O 0.12499(16) 0.66809(15) 0.0028(2) 0.0358(10) Uani 1 1 d .
O12 O 0.08765(19) 0.66767(18) -0.1109(2) 0.0493(13) Uani 1 1 d .
H12 H 0.0642 0.6538 -0.1475 0.074 Uiso 1 1 calc R
O21 O 0.3360(2) 0.5150(2) 0.3026(4) 0.0664(16) Uani 1 1 d .
O22 O 0.3826(3) 0.4686(3) 0.3948(5) 0.091(2) Uani 1 1 d .
H22 H 0.4067 0.4812 0.4054 0.137 Uiso 1 1 calc R
O31 O 0.2744(2) 0.7360(3) 0.0672(3) 0.0702(18) Uani 1 1 d .
H31 H 0.3039 0.7420 0.0959 0.105 Uiso 1 1 calc R
O32 O 0.2178(2) 0.7419(2) 0.0720(3) 0.0565(14) Uani 1 1 d .
O41 O 0.1145(2) 0.6242(2) 0.2957(3) 0.0623(16) Uani 1 1 d .
H41 H 0.1300 0.6221 0.2829 0.093 Uiso 1 1 calc R
O42 O 0.1006(2) 0.6738(2) 0.3430(4) 0.0742(18) Uani 1 1 d .
O1S O 0.3670(3) 0.7553(2) 0.0793(3) 0.0468(16) Uani 0.80 1 d P
O2S O 0.0552(4) 0.6035(5) 0.3479(7) 0.119(4) Uani 0.75 1 d P
P1 P 0.04634(6) 0.71387(5) 0.02353(9) 0.0315(3) Uani 1 1 d .
P2 P 0.13467(5) 0.45286(5) 0.16273(8) 0.0259(3) Uani 1 1 d .
P3 P 0.24131(7) 0.57759(5) 0.08249(9) 0.0346(4) Uani 1 1 d .
P4 P 0.29845(5) 0.66179(5) 0.40769(8) 0.0251(3) Uani 1 1 d .
S1 S 0.13332(5) 0.58702(5) 0.07994(7) 0.0256(3) Uani 1 1 d .
S2 S 0.24954(5) 0.55720(5) 0.25636(7) 0.0246(3) Uani 1 1 d .
S3 S 0.23225(5) 0.69422(5) 0.18884(7) 0.0252(3) Uani 1 1 d .
S4 S 0.15195(5) 0.64485(5) 0.22893(8) 0.0297(3) 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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 '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
P1 Ag1 S1 135.52(6) .
P1 Ag1 S4 127.01(5) .
S1 Ag1 S4 97.42(5) .
P2 Ag2 S1 132.24(5) .
P2 Ag2 S2 130.55(5) .
S1 Ag2 S2 94.75(5) .
P3 Ag3 S3 137.08(6) .
P3 Ag3 S1 108.72(6) .
S3 Ag3 S1 113.74(5) .
P4 Ag4 S3 119.67(5) .
P4 Ag4 S4 110.58(5) .
S3 Ag4 S4 101.06(5) .
P4 Ag4 S2 112.43(5) .
S3 Ag4 S2 107.87(5) .
S4 Ag4 S2 103.53(5) .
C12 C11 C16 119.0(6) .
C12 C11 C17 124.2(5) .
C16 C11 C17 116.9(6) .
C11 C12 C13 119.4(5) .
C11 C12 S1 124.9(5) .
C13 C12 S1 115.6(5) .
C14 C13 C12 121.4(6) .
C14 C13 H13 119.2 .
C12 C13 H13 119.3 .
C13 C14 C15 119.3(7) .
C13 C14 H14 120.4 .
C15 C14 H14 120.4 .
C16 C15 C14 120.0(6) .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C15 C16 C11 120.8(7) .
C15 C16 H16 119.6 .
C11 C16 H16 119.6 .
O11 C17 O12 119.8(6) .
O11 C17 C11 125.9(6) .
O12 C17 C11 114.3(5) .
C26 C21 C22 118.5(7) .
C26 C21 C27 117.3(7) .
C22 C21 C27 124.3(6) .
C23 C22 C21 119.3(7) .
C23 C22 S2 118.3(6) .
C21 C22 S2 122.2(5) .
C22 C23 C24 119.7(8) .
C22 C23 H23 120.1 .
C24 C23 H23 120.2 .
C23 C24 C25 119.8(8) .
C23 C24 H24 120.1 .
C25 C24 H24 120.1 .
C26 C25 C24 121.6(8) .
C26 C25 H25 119.2 .
C24 C25 H25 119.2 .
C25 C26 C21 121.0(8) .
C25 C26 H26 119.6 .
C21 C26 H26 119.5 .
O21 C27 O22 120.7(8) .
O21 C27 C21 122.4(7) .
O22 C27 C21 116.8(8) .
C32 C31 C36 119.5(6) .
C32 C31 C37 124.0(6) .
C36 C31 C37 116.5(6) .
C31 C32 C33 117.8(5) .
C31 C32 S3 124.4(5) .
C33 C32 S3 117.8(4) .
C34 C33 C32 122.3(5) .
C34 C33 H33 118.8 .
C32 C33 H33 118.9 .
C33 C34 C35 119.1(6) .
C33 C34 H34 120.5 .
C35 C34 H34 120.4 .
C36 C35 C34 119.6(6) .
C36 C35 H35 120.2 .
C34 C35 H35 120.2 .
C35 C36 C31 121.6(6) .
C35 C36 H36 119.2 .
C31 C36 H36 119.2 .
O32 C37 O31 122.5(6) .
O32 C37 C31 123.5(6) .
O31 C37 C31 114.0(7) .
C42 C41 C46 117.1(7) .
C42 C41 C47 127.2(6) .
C46 C41 C47 115.7(6) .
C41 C42 C43 118.8(6) .
C41 C42 S4 124.1(5) .
C43 C42 S4 117.2(5) .
C44 C43 C42 122.5(7) .
C44 C43 H43 118.8 .
C42 C43 H43 118.8 .
C45 C44 C43 119.3(8) .
C45 C44 H44 120.4 .
C43 C44 H44 120.4 .
C44 C45 C46 118.5(7) .
C44 C45 H45 120.8 .
C46 C45 H45 120.7 .
C45 C46 C41 123.8(7) .
C45 C46 H46 118.2 .
C41 C46 H46 118.0 .
O42 C47 O41 116.5(7) .
O42 C47 C41 123.4(7) .
O41 C47 C41 120.0(6) .
C102 C101 C106 118.8(7) .
C102 C101 P1 119.9(6) .
C106 C101 P1 121.0(5) .
C101 C102 C103 119.2(8) .
C101 C102 H102 120.4 .
C103 C102 H102 120.4 .
C104 C103 C102 121.7(9) .
C104 C103 H103 119.1 .
C102 C103 H103 119.2 .
C105 C104 C103 119.2(8) .
C105 C104 H104 120.4 .
C103 C104 H104 120.4 .
C104 C105 C106 121.8(10) .
C104 C105 H105 119.0 .
C106 C105 H105 119.2 .
C101 C106 C105 119.2(8) .
C101 C106 H106 120.4 .
C105 C106 H106 120.4 .
C108 C107 C112 119.0(6) .
C108 C107 P1 124.0(5) .
C112 C107 P1 116.8(5) .
C107 C108 C109 121.3(7) .
C107 C108 H108 119.3 .
C109 C108 H108 119.4 .
C110 C109 C108 118.3(7) .
C110 C109 H109 120.9 .
C108 C109 H109 120.8 .
C109 C110 C111 122.1(7) .
C109 C110 H110 118.9 .
C111 C110 H110 118.9 .
C112 C111 C110 118.5(8) .
C112 C111 H111 120.7 .
C110 C111 H111 120.8 .
C111 C112 C107 120.8(7) .
C111 C112 H112 119.6 .
C107 C112 H112 119.6 .
C118 C113 C114 118.6(7) .
C118 C113 P1 118.3(5) .
C114 C113 P1 123.0(6) .
C113 C114 C115 118.2(8) .
C113 C114 H114 120.9 .
C115 C114 H114 120.9 .
C116 C115 C114 122.7(8) .
C116 C115 H115 118.6 .
C114 C115 H115 118.7 .
C115 C116 C117 118.8(8) .
C115 C116 H116 120.6 .
C117 C116 H116 120.5 .
C116 C117 C118 120.1(8) .
C116 C117 H117 120.0 .
C118 C117 H117 119.9 .
C113 C118 C117 121.4(7) .
C113 C118 H118 119.2 .
C117 C118 H118 119.4 .
C202 C201 C206 119.1(6) .
C202 C201 P2 118.2(5) .
C206 C201 P2 122.5(5) .
C201 C202 C203 120.2(6) .
C201 C202 H202 119.9 .
C203 C202 H202 119.9 .
C204 C203 C202 120.0(6) .
C204 C203 H203 120.0 .
C202 C203 H203 120.0 .
C203 C204 C205 120.0(6) .
C203 C204 H204 120.0 .
C205 C204 H204 120.0 .
C204 C205 C206 120.6(6) .
C204 C205 H205 119.7 .
C206 C205 H205 119.7 .
C205 C206 C201 120.1(6) .
C205 C206 H206 119.9 .
C201 C206 H206 119.9 .
C208 C207 C212 118.6(6) .
C208 C207 P2 123.3(5) .
C212 C207 P2 118.1(5) .
C207 C208 C209 121.3(7) .
C207 C208 H208 119.4 .
C209 C208 H208 119.3 .
C208 C209 C210 119.2(7) .
C208 C209 H209 120.4 .
C210 C209 H209 120.4 .
C211 C210 C209 120.8(7) .
C211 C210 H210 119.6 .
C209 C210 H210 119.5 .
C210 C211 C212 120.4(7) .
C210 C211 H211 119.8 .
C212 C211 H211 119.8 .
C207 C212 C211 119.6(7) .
C207 C212 H212 120.2 .
C211 C212 H212 120.1 .
C218 C213 C214 118.9(5) .
C218 C213 P2 122.8(5) .
C214 C213 P2 118.2(4) .
C215 C214 C213 120.7(6) .
C215 C214 H214 119.6 .
C213 C214 H214 119.7 .
C214 C215 C216 119.5(6) .
C214 C215 H215 120.3 .
C216 C215 H215 120.2 .
C217 C216 C215 120.5(6) .
C217 C216 H216 119.8 .
C215 C216 H216 119.8 .
C216 C217 C218 119.9(6) .
C216 C217 H217 120.1 .
C218 C217 H217 120.0 .
C213 C218 C217 120.5(6) .
C213 C218 H218 119.7 .
C217 C218 H218 119.8 .
C306 C301 C302 120.3(7) .
C306 C301 P3 117.8(6) .
C302 C301 P3 121.9(6) .
C303 C302 C301 118.8(8) .
C303 C302 H302 120.7 .
C301 C302 H302 120.5 .
C304 C303 C302 120.9(9) .
C304 C303 H303 119.6 .
C302 C303 H303 119.5 .
C303 C304 C305 119.8(10) .
C303 C304 H304 120.0 .
C305 C304 H304 120.2 .
C304 C305 C306 119.3(10) .
C304 C305 H305 120.3 .
C306 C305 H305 120.5 .
C301 C306 C305 120.7(9) .
C301 C306 H306 119.6 .
C305 C306 H306 119.7 .
C308 C307 C312 118.8(6) .
C308 C307 P3 122.8(5) .
C312 C307 P3 118.2(5) .
C309 C308 C307 121.7(7) .
C309 C308 H308 119.1 .
C307 C308 H308 119.1 .
C308 C309 C310 118.8(7) .
C308 C309 H309 120.6 .
C310 C309 H309 120.6 .
C311 C310 C309 119.8(6) .
C311 C310 H310 120.1 .
C309 C310 H310 120.1 .
C310 C311 C312 121.2(6) .
C310 C311 H311 119.4 .
C312 C311 H311 119.4 .
C311 C312 C307 119.7(6) .
C311 C312 H312 120.2 .
C307 C312 H312 120.2 .
C314 C313 C318 118.0(7) .
C314 C313 P3 119.4(6) .
C318 C313 P3 122.4(6) .
C313 C314 C315 121.0(8) .
C313 C314 H314 119.4 .
C315 C314 H314 119.5 .
C316 C315 C314 119.3(9) .
C316 C315 H315 120.3 .
C314 C315 H315 120.4 .
C315 C316 C317 121.0(8) .
C315 C316 H316 119.6 .
C317 C316 H316 119.5 .
C316 C317 C318 121.4(10) .
C316 C317 H317 119.2 .
C318 C317 H317 119.4 .
C313 C318 C317 118.7(9) .
C313 C318 H318 120.7 .
C317 C318 H318 120.6 .
C402 C401 C406 118.5(6) .
C402 C401 P4 117.1(5) .
C406 C401 P4 124.3(5) .
C401 C402 C403 121.1(6) .
C401 C402 H402 119.5 .
C403 C402 H402 119.4 .
C404 C403 C402 119.8(6) .
C404 C403 H403 120.1 .
C402 C403 H403 120.1 .
C403 C404 C405 120.0(6) .
C403 C404 H404 119.9 .
C405 C404 H404 120.0 .
C406 C405 C404 120.2(7) .
C406 C405 H405 119.9 .
C404 C405 H405 119.9 .
C405 C406 C401 120.2(7) .
C405 C406 H406 119.9 .
C401 C406 H406 119.8 .
C408 C407 C412 117.6(6) .
C408 C407 P4 123.4(5) .
C412 C407 P4 118.8(4) .
C407 C408 C409 120.9(6) .
C407 C408 H408 119.6 .
C409 C408 H408 119.5 .
C410 C409 C408 120.7(7) .
C410 C409 H409 119.7 .
C408 C409 H409 119.6 .
C409 C410 C411 120.0(6) .
C409 C410 H410 119.9 .
C411 C410 H410 120.0 .
C412 C411 C410 119.5(6) .
C412 C411 H411 120.2 .
C410 C411 H411 120.3 .
C411 C412 C407 121.3(6) .
C411 C412 H412 119.4 .
C407 C412 H412 119.3 .
C414 C413 C418 118.6(6) .
C414 C413 P4 123.6(5) .
C418 C413 P4 117.8(5) .
C415 C414 C413 118.6(7) .
C415 C414 H414 120.7 .
C413 C414 H414 120.7 .
C416 C415 C414 121.0(7) .
C416 C415 H415 119.5 .
C414 C415 H415 119.5 .
C417 C416 C415 120.5(8) .
C417 C416 H416 119.7 .
C415 C416 H416 119.8 .
C416 C417 C418 120.3(8) .
C416 C417 H417 119.9 .
C418 C417 H417 119.8 .
C417 C418 C413 121.0(7) .
C417 C418 H418 119.5 .
C413 C418 H418 119.5 .
O1S C1S C2S 114.7(19) .
C3S C3S O2S 129.0(15) 2
C17 O12 H12 109.5 .
C27 O22 H22 109.6 .
C37 O31 H31 109.5 .
C47 O41 H41 109.5 .
C113 P1 C107 106.3(3) .
C113 P1 C101 104.2(3) .
C107 P1 C101 105.6(3) .
C113 P1 Ag1 113.1(2) .
C107 P1 Ag1 111.4(2) .
C101 P1 Ag1 115.5(2) .
C207 P2 C213 104.9(3) .
C207 P2 C201 105.4(3) .
C213 P2 C201 104.1(3) .
C207 P2 Ag2 108.6(2) .
C213 P2 Ag2 117.1(2) .
C201 P2 Ag2 115.56(19) .
C301 P3 C313 106.1(4) .
C301 P3 C307 103.8(3) .
C313 P3 C307 105.9(3) .
C301 P3 Ag3 117.1(2) .
C313 P3 Ag3 111.0(2) .
C307 P3 Ag3 112.1(2) .
C413 P4 C401 104.0(3) .
C413 P4 C407 105.1(3) .
C401 P4 C407 102.5(3) .
C413 P4 Ag4 114.0(2) .
C401 P4 Ag4 115.2(2) .
C407 P4 Ag4 114.6(2) .
C12 S1 Ag2 113.1(2) .
C12 S1 Ag1 110.9(2) .
Ag2 S1 Ag1 124.11(6) .
C12 S1 Ag3 109.3(2) .
Ag2 S1 Ag3 100.85(5) .
Ag1 S1 Ag3 95.45(5) .
C22 S2 Ag2 105.0(2) .
C22 S2 Ag4 104.1(2) .
Ag2 S2 Ag4 112.23(5) .
C32 S3 Ag3 101.62(19) .
C32 S3 Ag4 108.97(19) .
Ag3 S3 Ag4 86.33(5) .
C42 S4 Ag1 105.5(2) .
C42 S4 Ag4 104.5(2) .
Ag1 S4 Ag4 101.85(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.3902(17) .
Ag1 S1 2.4926(15) .
Ag1 S4 2.5134(17) .
Ag2 P2 2.3908(16) .
Ag2 S1 2.4881(15) .
Ag2 S2 2.5277(15) .
Ag3 P3 2.4015(16) .
Ag3 S3 2.4587(15) .
Ag3 S1 2.5558(16) .
Ag4 P4 2.4723(16) .
Ag4 S3 2.6209(15) .
Ag4 S4 2.6281(17) .
Ag4 S2 2.6514(15) .
C11 C12 1.384(8) .
C11 C16 1.424(8) .
C11 C17 1.481(9) .
C12 C13 1.402(8) .
C12 S1 1.779(6) .
C13 C14 1.382(9) .
C13 H13 0.9500 .
C14 C15 1.400(11) .
C14 H14 0.9500 .
C15 C16 1.372(11) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 O11 1.209(7) .
C17 O12 1.338(8) .
C21 C26 1.380(10) .
C21 C22 1.470(10) .
C21 C27 1.478(11) .
C22 C23 1.383(10) .
C22 S2 1.771(6) .
C23 C24 1.386(12) .
C23 H23 0.9500 .
C24 C25 1.412(13) .
C24 H24 0.9500 .
C25 C26 1.339(12) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O21 1.270(10) .
C27 O22 1.278(10) .
C31 C32 1.401(8) .
C31 C36 1.415(9) .
C31 C37 1.511(9) .
C32 C33 1.410(8) .
C32 S3 1.764(6) .
C33 C34 1.380(9) .
C33 H33 0.9500 .
C34 C35 1.411(10) .
C34 H34 0.9500 .
C35 C36 1.362(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O32 1.237(9) .
C37 O31 1.295(8) .
C41 C42 1.411(9) .
C41 C46 1.413(10) .
C41 C47 1.441(11) .
C42 C43 1.415(10) .
C42 S4 1.780(6) .
C43 C44 1.398(10) .
C43 H43 0.9500 .
C44 C45 1.386(12) .
C44 H44 0.9500 .
C45 C46 1.396(12) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 O42 1.222(9) .
C47 O41 1.327(9) .
C101 C102 1.356(10) .
C101 C106 1.403(10) .
C101 P1 1.827(7) .
C102 C103 1.402(12) .
C102 H102 0.9500 .
C103 C104 1.367(15) .
C103 H103 0.9500 .
C104 C105 1.308(15) .
C104 H104 0.9500 .
C105 C106 1.405(11) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.385(9) .
C107 C112 1.398(9) .
C107 P1 1.826(7) .
C108 C109 1.389(10) .
C108 H108 0.9500 .
C109 C110 1.374(12) .
C109 H109 0.9500 .
C110 C111 1.394(12) .
C110 H110 0.9500 .
C111 C112 1.377(10) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C118 1.367(10) .
C113 C114 1.399(11) .
C113 P1 1.812(7) .
C114 C115 1.403(12) .
C114 H114 0.9500 .
C115 C116 1.345(13) .
C115 H115 0.9500 .
C116 C117 1.370(12) .
C116 H116 0.9500 .
C117 C118 1.395(10) .
C117 H117 0.9500 .
C118 H118 0.9500 .
C201 C202 1.387(8) .
C201 C206 1.400(8) .
C201 P2 1.825(6) .
C202 C203 1.403(9) .
C202 H202 0.9500 .
C203 C204 1.378(10) .
C203 H203 0.9500 .
C204 C205 1.379(9) .
C204 H204 0.9500 .
C205 C206 1.385(9) .
C205 H205 0.9500 .
C206 H206 0.9500 .
C207 C208 1.392(9) .
C207 C212 1.407(9) .
C207 P2 1.803(6) .
C208 C209 1.392(9) .
C208 H208 0.9500 .
C209 C210 1.403(11) .
C209 H209 0.9500 .
C210 C211 1.351(11) .
C210 H210 0.9500 .
C211 C212 1.418(10) .
C211 H211 0.9500 .
C212 H212 0.9500 .
C213 C218 1.391(8) .
C213 C214 1.401(8) .
C213 P2 1.815(6) .
C214 C215 1.387(9) .
C214 H214 0.9500 .
C215 C216 1.408(10) .
C215 H215 0.9500 .
C216 C217 1.365(9) .
C216 H216 0.9500 .
C217 C218 1.407(9) .
C217 H217 0.9500 .
C218 H218 0.9500 .
C301 C306 1.355(12) .
C301 C302 1.412(10) .
C301 P3 1.814(8) .
C302 C303 1.385(13) .
C302 H302 0.9500 .
C303 C304 1.384(15) .
C303 H303 0.9500 .
C304 C305 1.385(15) .
C304 H304 0.9500 .
C305 C306 1.403(13) .
C305 H305 0.9500 .
C306 H306 0.9500 .
C307 C308 1.388(10) .
C307 C312 1.394(9) .
C307 P3 1.835(7) .
C308 C309 1.372(10) .
C308 H308 0.9500 .
C309 C310 1.402(10) .
C309 H309 0.9500 .
C310 C311 1.371(10) .
C310 H310 0.9500 .
C311 C312 1.378(9) .
C311 H311 0.9500 .
C312 H312 0.9500 .
C313 C314 1.342(11) .
C313 C318 1.384(10) .
C313 P3 1.827(7) .
C314 C315 1.423(11) .
C314 H314 0.9500 .
C315 C316 1.305(12) .
C315 H315 0.9500 .
C316 C317 1.327(14) .
C316 H316 0.9500 .
C317 C318 1.395(12) .
C317 H317 0.9500 .
C318 H318 0.9500 .
C401 C402 1.380(9) .
C401 C406 1.385(9) .
C401 P4 1.821(6) .
C402 C403 1.392(8) .
C402 H402 0.9500 .
C403 C404 1.357(10) .
C403 H403 0.9500 .
C404 C405 1.384(11) .
C404 H404 0.9500 .
C405 C406 1.385(10) .
C405 H405 0.9500 .
C406 H406 0.9500 .
C407 C408 1.385(9) .
C407 C412 1.395(8) .
C407 P4 1.819(6) .
C408 C409 1.394(10) .
C408 H408 0.9500 .
C409 C410 1.347(10) .
C409 H409 0.9500 .
C410 C411 1.392(10) .
C410 H410 0.9500 .
C411 C412 1.381(9) .
C411 H411 0.9500 .
C412 H412 0.9500 .
C413 C414 1.402(9) .
C413 C418 1.407(10) .
C413 P4 1.817(6) .
C414 C415 1.398(11) .
C414 H414 0.9500 .
C415 C416 1.379(13) .
C415 H415 0.9500 .
C416 C417 1.351(12) .
C416 H416 0.9500 .
C417 C418 1.373(10) .
C417 H417 0.9500 .
C418 H418 0.9500 .
C1S O1S 1.43(4) .
C1S C2S 1.60(2) .
C3S C3S 1.29(3) 2
C3S O2S 1.419(16) .
O12 H12 0.8400 .
O22 H22 0.8400 .
O31 H31 0.8401 .
O41 H41 0.8400 .
