#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/39/2213928.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_2213928
loop_
_publ_author_name
'Wong, Jessica H.'
'Olmstead, Marilyn M.'
'Fettinger, James C.'
'Gervay-Hague, Jacquelyn'
_publ_section_title
;
 A diisopropoxyphosphonate disulfone
;
_journal_coeditor_code           PK2026
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3046
_journal_page_last               o3046
_journal_paper_doi               10.1107/S160053680702507X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H34 O10 P2 S2'
_chemical_formula_moiety         'C15 H34 O10 P2 S2'
_chemical_formula_sum            'C15 H34 O10 P2 S2'
_chemical_formula_weight         500.50
_chemical_name_common            'Compound I'
_chemical_name_systematic
;
diisopropyl
(diisopropoxyphosphorylmethylsulfonylmethylsulfonylmethyl)phosphonate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 92.922(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7314(17)
_cell_length_b                   10.2307(8)
_cell_length_c                   21.8150(17)
_cell_measurement_reflns_used    7807
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.92
_cell_volume                     4843.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω and φ'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53365
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         14085
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                12471
_reflns_number_total             14085
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2213928
_cod_database_fobs_code          2213928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
P P1 0.085776(19) 0.12874(4) 0.26172(2) 0.02586(9) Uani d . 1 A .
S S1 0.217544(18) 0.10297(4) 0.310518(18) 0.02721(8) Uani d . 1 A .
O O1 0.26109(6) 0.00310(15) 0.32980(6) 0.0377(3) Uani d . 1 . .
O O2 0.19921(6) 0.19881(14) 0.35408(6) 0.0404(3) Uani d . 1 . .
O O3 0.10166(6) 0.25460(11) 0.23388(6) 0.0317(2) Uani d . 1 . .
O O4 0.03976(6) 0.04176(12) 0.22177(6) 0.0337(3) Uani d . 1 . .
O O5 0.05649(6) 0.13298(12) 0.32571(6) 0.0333(3) Uani d . 1 . .
C C1 0.2500 0.1938(2) 0.2500 0.0256(4) Uani d S 1 . .
H H1 0.2816 0.2494 0.2680 0.031 Uiso d R 1 . .
C C2 0.15125(7) 0.02299(15) 0.27774(8) 0.0281(3) Uani d . 1 . .
H H2A 0.1390 -0.0468 0.3061 0.034 Uiso calc R 1 A .
H H2B 0.1623 -0.0194 0.2390 0.034 Uiso calc R 1 . .
C C3A 0.0269(2) 0.0588(4) 0.1572(2) 0.0368(9) Uani d PD 0.57 A 1
H H3A 0.0264 0.1537 0.1461 0.044 Uiso calc PR 0.57 A 1
C C4A 0.0772(2) -0.0128(8) 0.1250(2) 0.0779(17) Uani d PD 0.57 A 1
H H4AA 0.1166 0.0320 0.1333 0.117 Uiso calc PR 0.57 A 1
H H4AB 0.0673 -0.0137 0.0806 0.117 Uiso calc PR 0.57 A 1
H H4AC 0.0802 -0.1028 0.1402 0.117 Uiso calc PR 0.57 A 1
C C5A -0.03493(17) -0.0028(7) 0.1420(2) 0.0652(13) Uani d PD 0.57 A 1
H H5AA -0.0668 0.0440 0.1635 0.098 Uiso calc PR 0.57 A 1
H H5AB -0.0341 -0.0945 0.1550 0.098 Uiso calc PR 0.57 A 1
H H5AC -0.0442 0.0019 0.0976 0.098 Uiso calc PR 0.57 A 1
C C3B 0.0476(3) 0.0236(6) 0.1535(3) 0.0359(12) Uani d PD 0.43 A 2
H H3B 0.0925 0.0282 0.1454 0.043 Uiso calc PR 0.43 A 2
C C4B 0.0240(3) -0.1129(5) 0.1378(3) 0.0572(14) Uani d PD 0.43 A 2
H H4BA 0.0222 -0.1249 0.0932 0.086 Uiso calc PR 0.43 A 2
H H4BB -0.0174 -0.1238 0.1531 0.086 Uiso calc PR 0.43 A 2
H H4BC 0.0518 -0.1780 0.1571 0.086 Uiso calc PR 0.43 A 2
C C5B 0.0147(4) 0.1294(6) 0.1186(3) 0.0661(17) Uani d PD 0.43 A 2
H H5BA 0.0302 0.2144 0.1332 0.099 Uiso calc PR 0.43 A 2
H H5BB -0.0295 0.1234 0.1249 0.099 Uiso calc PR 0.43 A 2
H H5BC 0.0218 0.1201 0.0748 0.099 Uiso calc PR 0.43 A 2
C C6 0.01642(8) 0.24022(18) 0.34433(9) 0.0361(4) Uani d . 1 A .
H H6 0.0306 0.3241 0.3262 0.043 Uiso calc R 1 . .
C C7 0.02495(14) 0.2464(3) 0.41301(11) 0.0635(7) Uani d . 1 . .
H H7A 0.0690 0.2523 0.4248 0.095 Uiso calc R 1 A .
H H7B 0.0078 0.1674 0.4309 0.095 Uiso calc R 1 . .
H H7C 0.0037 0.3235 0.4281 0.095 Uiso calc R 1 . .
C C8 -0.04901(10) 0.2129(3) 0.32162(13) 0.0566(6) Uani d . 1 . .
H H8A -0.0511 0.2082 0.2767 0.085 Uiso calc R 1 A .
H H8B -0.0759 0.2833 0.3349 0.085 Uiso calc R 1 . .
H H8C -0.0625 0.1296 0.3385 0.085 Uiso calc R 1 . .
P P11 0.882618(18) 0.37244(4) 0.659619(18) 0.02439(8) Uani d . 1 B .
S S11 0.816104(16) 0.40065(4) 0.777057(16) 0.02385(8) Uani d . 1 B .
O O11 0.79536(5) 0.50171(14) 0.81719(5) 0.0351(3) Uani d . 1 . .
O O12 0.86010(6) 0.30603(15) 0.80066(6) 0.0393(3) Uani d . 1 . .
O O13 0.84913(6) 0.24861(12) 0.64917(6) 0.0325(2) Uani d . 1 . .
O O14 0.88947(6) 0.45678(13) 0.60039(5) 0.0353(3) Uani d . 1 . .
O O15 0.95002(5) 0.36449(12) 0.68835(5) 0.0300(2) Uani d . 1 . .
C C11 0.7500 0.3085(2) 0.7500 0.0229(4) Uani d S 1 . .
H H11 0.7379 0.2529 0.7827 0.027 Uiso d R 1 . .
C C12 0.84566(7) 0.47943(15) 0.71235(7) 0.0242(3) Uani d . 1 . .
H H12A 0.8758 0.5465 0.7270 0.029 Uiso calc R 1 B .
H H12B 0.8114 0.5253 0.6898 0.029 Uiso calc R 1 . .
C C13A 0.8499(4) 0.4293(5) 0.5436(3) 0.0325(10) Uani d PD 0.68 B 1
H H13A 0.8315 0.3400 0.5459 0.039 Uiso calc PR 0.68 B 1
C C14A 0.80000(19) 0.5314(5) 0.54370(17) 0.0664(11) Uani d PD 0.68 B 1
H H14A 0.7737 0.5154 0.5781 0.100 Uiso calc PR 0.68 B 1
H H14B 0.7751 0.5270 0.5050 0.100 Uiso calc PR 0.68 B 1
H H14C 0.8187 0.6182 0.5481 0.100 Uiso calc PR 0.68 B 1
C C15A 0.8897(3) 0.4383(7) 0.4904(3) 0.0649(17) Uani d PD 0.68 B 1
H H15A 0.9233 0.3747 0.4953 0.097 Uiso calc PR 0.68 B 1
H H15B 0.9069 0.5266 0.4882 0.097 Uiso calc PR 0.68 B 1
H H15C 0.8652 0.4194 0.4525 0.097 Uiso calc PR 0.68 B 1
C C13B 0.8467(8) 0.4713(10) 0.5464(6) 0.039(3) Uani d PD 0.32 B 2
H H13B 0.8065 0.4266 0.5527 0.047 Uiso calc PR 0.32 B 2
C C14B 0.8369(4) 0.6099(8) 0.5236(3) 0.0562(19) Uani d PD 0.32 B 2
H H14D 0.8138 0.6593 0.5532 0.084 Uiso calc PR 0.32 B 2
H H14E 0.8138 0.6084 0.4838 0.084 Uiso calc PR 0.32 B 2
H H14F 0.8770 0.6517 0.5188 0.084 Uiso calc PR 0.32 B 2
C C15B 0.8838(9) 0.3987(11) 0.5009(5) 0.090(6) Uani d PD 0.32 B 2
H H15D 0.8921 0.3098 0.5158 0.135 Uiso calc PR 0.32 B 2
H H15E 0.9229 0.4443 0.4960 0.135 Uiso calc PR 0.32 B 2
H H15F 0.8606 0.3948 0.4612 0.135 Uiso calc PR 0.32 B 2
C C16 0.99712(8) 0.28756(18) 0.65737(8) 0.0326(3) Uani d . 1 B .
H H16 0.9763 0.2246 0.6280 0.039 Uiso calc R 1 . .
C C17 1.03399(10) 0.2135(2) 0.70582(10) 0.0456(5) Uani d . 1 . .
H H17A 1.0062 0.1608 0.7298 0.068 Uiso calc R 1 B .
H H17B 1.0565 0.2752 0.7330 0.068 Uiso calc R 1 . .
H H17C 1.0633 0.1560 0.6863 0.068 Uiso calc R 1 . .
C C18 1.03599(10) 0.3813(2) 0.62260(12) 0.0549(6) Uani d . 1 . .
H H18A 1.0102 0.4251 0.5906 0.082 Uiso calc R 1 B .
H H18B 1.0690 0.3331 0.6036 0.082 Uiso calc R 1 . .
H H18C 1.0540 0.4468 0.6510 0.082 Uiso calc R 1 . .
P P21 0.24751(2) 0.86489(4) 0.913720(18) 0.02752(9) Uani d . 1 . .
S S21 0.191320(19) 0.89188(4) 0.785262(18) 0.02933(9) Uani d . 1 . .
O O21 0.17004(6) 0.99185(15) 0.74286(6) 0.0377(3) Uani d . 1 . .
O O22 0.14858(7) 0.79628(15) 0.80573(7) 0.0458(3) Uani d . 1 . .
O O23 0.27713(6) 0.74223(12) 0.89584(6) 0.0339(3) Uani d . 1 . .
O O24 0.28696(6) 0.95280(13) 0.95945(6) 0.0374(3) Uani d . 1 . .
O O25 0.18443(6) 0.85339(13) 0.94472(6) 0.0352(3) Uani d . 1 . .
C C21 0.2500 0.8007(2) 0.7500 0.0289(4) Uani d S 1 . .
H H21 0.2305 0.7451 0.7194 0.035 Uiso d R 1 . .
C C22 0.22707(8) 0.97182(16) 0.84988(7) 0.0294(3) Uani d . 1 . .
H H22A 0.1989 1.0402 0.8640 0.035 Uiso calc R 1 . .
H H22B 0.2648 1.0159 0.8370 0.035 Uiso calc R 1 . .
C C23 0.35436(10) 0.95121(19) 0.96529(9) 0.0398(4) Uani d . 1 . .
H H23 0.3701 0.8658 0.9502 0.048 Uiso calc R 1 . .
C C24 0.37912(12) 1.0610(2) 0.92810(11) 0.0542(5) Uani d . 1 . .
H H24A 0.3679 1.0465 0.8845 0.081 Uiso calc R 1 . .
H H24B 0.4241 1.0641 0.9342 0.081 Uiso calc R 1 . .
H H24C 0.3615 1.1439 0.9413 0.081 Uiso calc R 1 . .
C C25 0.37131(14) 0.9660(3) 1.03304(10) 0.0633(7) Uani d . 1 . .
H H25A 0.3520 0.8958 1.0558 0.095 Uiso calc R 1 . .
H H25B 0.3568 1.0508 1.0474 0.095 Uiso calc R 1 . .
H H25C 0.4162 0.9609 1.0398 0.095 Uiso calc R 1 . .
C C26 0.17096(11) 0.74753(19) 0.98726(9) 0.0448(5) Uani d . 1 . .
H H26 0.1911 0.6654 0.9737 0.054 Uiso calc R 1 . .
C C27 0.10246(14) 0.7309(3) 0.98155(14) 0.0686(8) Uani d . 1 . .
H H27A 0.0894 0.7178 0.9383 0.103 Uiso calc R 1 . .
H H27B 0.0825 0.8093 0.9971 0.103 Uiso calc R 1 . .
H H27C 0.0906 0.6548 1.0055 0.103 Uiso calc R 1 . .
C C28 0.19542(14) 0.7815(3) 1.05117(10) 0.0619(7) Uani d . 1 . .
H H28A 0.2404 0.7879 1.0518 0.093 Uiso calc R 1 . .
H H28B 0.1836 0.7133 1.0798 0.093 Uiso calc R 1 . .
H H28C 0.1782 0.8655 1.0634 0.093 Uiso calc R 1 . .
P P31 0.84281(2) 0.63324(4) 0.119898(18) 0.02613(9) Uani d . 1 C .
S S31 0.722851(17) 0.60354(4) 0.184137(17) 0.02589(8) Uani d . 1 C .
O O31 0.68284(5) 0.50178(14) 0.20468(5) 0.0342(2) Uani d . 1 . .
O O32 0.69880(6) 0.69798(14) 0.14054(6) 0.0402(3) Uani d . 1 . .
O O33 0.85417(6) 0.75450(12) 0.15487(6) 0.0352(3) Uani d . 1 . .
O O34 0.90134(5) 0.54539(12) 0.11237(6) 0.0321(2) Uani d . 1 . .
O O35 0.81563(6) 0.64658(14) 0.05247(6) 0.0368(3) Uani d . 1 . .
C C31 0.7500 0.6947(2) 0.2500 0.0259(4) Uani d S 1 . .
H H31 0.7172 0.7503 0.2620 0.031 Uiso d R 1 . .
C C32 0.78787(7) 0.52589(15) 0.15428(7) 0.0258(3) Uani d . 1 . .
H H32A 0.7731 0.4616 0.1230 0.031 Uiso calc R 1 C .
H H32B 0.8096 0.4767 0.1879 0.031 Uiso calc R 1 . .
C C33 0.95852(8) 0.5560(2) 0.15169(9) 0.0383(4) Uani d . 1 . .
H H33 0.9611 0.6447 0.1709 0.046 Uiso calc R 1 . .
C C34 0.95734(11) 0.4539(2) 0.20065(11) 0.0542(6) Uani d . 1 . .
H H34A 0.9230 0.4711 0.2269 0.081 Uiso calc R 1 . .
H H34B 0.9962 0.4561 0.2255 0.081 Uiso calc R 1 . .
H H34C 0.9521 0.3676 0.1816 0.081 Uiso calc R 1 . .
C C35 1.01006(11) 0.5392(4) 0.10867(14) 0.0830(11) Uani d . 1 . .
H H35A 1.0074 0.6079 0.0773 0.125 Uiso calc R 1 . .
H H35B 1.0066 0.4534 0.0888 0.125 Uiso calc R 1 . .
H H35C 1.0498 0.5455 0.1319 0.125 Uiso calc R 1 . .
C C36A 0.8487(5) 0.7282(12) 0.0093(4) 0.060(3) Uani d PD 0.65 C 1
H H36A 0.8823 0.7784 0.0317 0.072 Uiso calc PR 0.65 C 1
C C37A 0.8027(2) 0.8201(5) -0.0206(3) 0.0573(12) Uani d PD 0.65 C 1
H H37A 0.7851 0.8754 0.0107 0.086 Uiso calc PR 0.65 C 1
H H37B 0.7697 0.7698 -0.0419 0.086 Uiso calc PR 0.65 C 1
H H37C 0.8231 0.8751 -0.0502 0.086 Uiso calc PR 0.65 C 1
C C38A 0.8750(4) 0.6385(7) -0.0356(3) 0.113(3) Uani d PD 0.65 C 1
H H38A 0.9053 0.5811 -0.0144 0.169 Uiso calc PR 0.65 C 1
H H38B 0.8952 0.6894 -0.0669 0.169 Uiso calc PR 0.65 C 1
H H38C 0.8420 0.5855 -0.0552 0.169 Uiso calc PR 0.65 C 1
C C36B 0.8490(13) 0.7087(18) 0.0041(7) 0.050(4) Uani d PD 0.35 C 2
H H36B 0.8939 0.6990 0.0156 0.060 Uiso calc PR 0.35 C 2
C C37B 0.8369(6) 0.6380(10) -0.0574(3) 0.070(3) Uani d PD 0.35 C 2
H H37D 0.8433 0.5439 -0.0516 0.105 Uiso calc PR 0.35 C 2
H H37E 0.8653 0.6710 -0.0873 0.105 Uiso calc PR 0.35 C 2
H H37F 0.7944 0.6540 -0.0726 0.105 Uiso calc PR 0.35 C 2
C C38B 0.8366(10) 0.8457(11) -0.0001(7) 0.129(8) Uani d PD 0.35 C 2
H H38D 0.8464 0.8869 0.0398 0.193 Uiso calc PR 0.35 C 2
H H38E 0.7930 0.8594 -0.0119 0.193 Uiso calc PR 0.35 C 2
H H38F 0.8621 0.8847 -0.0311 0.193 Uiso calc PR 0.35 C 2
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'
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
O3 P1 O5 . . 117.30(7)
O3 P1 O4 . . 115.03(7)
O5 P1 O4 . . 103.57(7)
O3 P1 C2 . . 113.86(7)
O5 P1 C2 . . 101.31(7)
O4 P1 C2 . . 103.95(7)
O2 S1 O1 . . 119.43(8)
O2 S1 C2 . . 109.54(8)
O1 S1 C2 . . 107.34(8)
O2 S1 C1 . . 105.49(9)
O1 S1 C1 . . 107.82(7)
C2 S1 C1 . . 106.54(6)
C3A O4 P1 . . 124.3(2)
C3B O4 P1 . . 120.9(2)
C6 O5 P1 . . 122.74(11)
S1 C1 S1 2 . 117.41(12)
S1 C1 H1 2 . 108.0
S1 C1 H1 . . 107.9
S1 C2 P1 . . 114.63(9)
S1 C2 H2A . . 108.6
P1 C2 H2A . . 108.6
S1 C2 H2B . . 108.6
P1 C2 H2B . . 108.6
H2A C2 H2B . . 107.6
O4 C3A C5A . . 107.0(4)
O4 C3A C4A . . 106.7(3)
C5A C3A C4A . . 110.6(4)
O4 C3A H3A . . 110.8
C5A C3A H3A . . 110.8
C4A C3A H3A . . 110.8
C5B C3B O4 . . 109.7(5)
C5B C3B C4B . . 114.0(5)
O4 C3B C4B . . 106.2(4)
C5B C3B H3B . . 109.0
O4 C3B H3B . . 109.0
C4B C3B H3B . . 109.0
C3B C4B H4BA . . 109.5
C3B C4B H4BB . . 109.5
H4BA C4B H4BB . . 109.5
C3B C4B H4BC . . 109.5
H4BA C4B H4BC . . 109.5
H4BB C4B H4BC . . 109.5
C3B C5B H5BA . . 109.5
C3B C5B H5BB . . 109.5
H5BA C5B H5BB . . 109.5
C3B C5B H5BC . . 109.5
H5BA C5B H5BC . . 109.5
H5BB C5B H5BC . . 109.5
O5 C6 C7 . . 105.20(15)
O5 C6 C8 . . 109.44(17)
C7 C6 C8 . . 113.71(19)
O5 C6 H6 . . 109.5
C7 C6 H6 . . 109.5
C8 C6 H6 . . 109.5
C6 C7 H7A . . 109.5
C6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C6 C8 H8A . . 109.5
C6 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C6 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O13 P11 O15 . . 117.52(7)
O13 P11 O14 . . 114.40(7)
O15 P11 O14 . . 103.43(7)
O13 P11 C12 . . 112.81(7)
O15 P11 C12 . . 102.35(7)
O14 P11 C12 . . 104.81(7)
O12 S11 O11 . . 119.22(8)
O12 S11 C12 . . 109.26(7)
O11 S11 C12 . . 107.12(8)
O12 S11 C11 . . 105.72(8)
O11 S11 C11 . . 107.88(6)
C12 S11 C11 . . 107.06(6)
C13B O14 P11 . . 129.3(6)
C13A O14 P11 . . 120.2(2)
C16 O15 P11 . . 119.94(11)
S11 C11 S11 2_656 . 116.55(11)
S11 C11 H11 2_656 . 108.2
S11 C11 H11 . . 108.1
S11 C12 P11 . . 114.98(8)
S11 C12 H12A . . 108.5
P11 C12 H12A . . 108.5
S11 C12 H12B . . 108.5
P11 C12 H12B . . 108.5
H12A C12 H12B . . 107.5
C15A C13A O14 . . 107.6(6)
C15A C13A C14A . . 113.9(5)
O14 C13A C14A . . 104.6(4)
C15A C13A H13A . . 110.2
O14 C13A H13A . . 110.2
C14A C13A H13A . . 110.2
O14 C13B C15B . . 98.0(11)
O14 C13B C14B . . 115.5(9)
C15B C13B C14B . . 108.3(9)
O14 C13B H13B . . 111.4
C15B C13B H13B . . 111.4
C14B C13B H13B . . 111.4
C13B C14B H14D . . 109.5
C13B C14B H14E . . 109.5
H14D C14B H14E . . 109.5
C13B C14B H14F . . 109.5
H14D C14B H14F . . 109.5
H14E C14B H14F . . 109.5
C13B C15B H15D . . 109.5
C13B C15B H15E . . 109.5
H15D C15B H15E . . 109.5
C13B C15B H15F . . 109.5
H15D C15B H15F . . 109.5
H15E C15B H15F . . 109.5
O15 C16 C17 . . 107.69(14)
O15 C16 C18 . . 108.01(15)
C17 C16 C18 . . 112.54(17)
O15 C16 H16 . . 109.5
C17 C16 H16 . . 109.5
C18 C16 H16 . . 109.5
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C16 C18 H18A . . 109.5
C16 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C16 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
O23 P21 O25 . . 117.09(8)
O23 P21 O24 . . 115.20(8)
O25 P21 O24 . . 103.38(7)
O23 P21 C22 . . 113.90(7)
O25 P21 C22 . . 101.09(8)
O24 P21 C22 . . 104.37(7)
O22 S21 O21 . . 119.48(9)
O22 S21 C22 . . 109.34(8)
O21 S21 C22 . . 107.24(8)
O22 S21 C21 . . 105.40(9)
O21 S21 C21 . . 107.91(7)
C22 S21 C21 . . 106.84(6)
C23 O24 P21 . . 124.19(12)
C26 O25 P21 . . 122.50(13)
S21 C21 S21 2_556 . 116.99(12)
S21 C21 H21 2_556 . 108.1
S21 C21 H21 . . 108.0
S21 C22 P21 . . 114.42(9)
S21 C22 H22A . . 108.7
P21 C22 H22A . . 108.7
S21 C22 H22B . . 108.7
P21 C22 H22B . . 108.7
H22A C22 H22B . . 107.6
O24 C23 C24 . . 109.23(17)
O24 C23 C25 . . 106.07(18)
C24 C23 C25 . . 112.17(18)
O24 C23 H23 . . 109.8
C24 C23 H23 . . 109.8
C25 C23 H23 . . 109.8
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C23 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C23 C25 H25A . . 109.5
C23 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
C23 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
O25 C26 C27 . . 105.1(2)
O25 C26 C28 . . 110.05(18)
C27 C26 C28 . . 113.92(19)
O25 C26 H26 . . 109.2
C27 C26 H26 . . 109.2
C28 C26 H26 . . 109.2
C26 C27 H27A . . 109.5
C26 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C26 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C26 C28 H28A . . 109.5
C26 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C26 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
O33 P31 O35 . . 117.38(8)
O33 P31 O34 . . 114.90(7)
O35 P31 O34 . . 102.73(7)
O33 P31 C32 . . 113.16(7)
O35 P31 C32 . . 102.53(7)
O34 P31 C32 . . 104.49(7)
O32 S31 O31 . . 119.12(8)
O32 S31 C32 . . 109.16(8)
O31 S31 C32 . . 107.16(8)
O32 S31 C31 . . 105.98(9)
O31 S31 C31 . . 107.85(7)
C32 S31 C31 . . 107.01(6)
C33 O34 P31 . . 123.92(11)
C36B O35 P31 . . 122.8(8)
C36A O35 P31 . . 118.6(4)
S31 C31 S31 . 2_655 117.09(12)
S31 C31 H31 . . 108.0
S31 C31 H31 2_655 . 108.0
S31 C32 P31 . . 115.75(8)
S31 C32 H32A . . 108.3
P31 C32 H32A . . 108.3
S31 C32 H32B . . 108.3
P31 C32 H32B . . 108.3
H32A C32 H32B . . 107.4
O34 C33 C34 . . 108.60(16)
O34 C33 C35 . . 105.06(18)
C34 C33 C35 . . 113.9(2)
O34 C33 H33 . . 109.7
C34 C33 H33 . . 109.7
C35 C33 H33 . . 109.7
C33 C34 H34A . . 109.5
C33 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
C33 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
C33 C35 H35A . . 109.5
C33 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C33 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
O35 C36A C38A . . 106.8(8)
O35 C36A C37A . . 107.3(7)
C38A C36A C37A . . 111.9(7)
O35 C36A H36A . . 110.2
C38A C36A H36A . . 110.2
C37A C36A H36A . . 110.2
C38B C36B O35 . . 112.1(16)
C38B C36B C37B . . 112.5(14)
O35 C36B C37B . . 111.0(14)
C38B C36B H36B . . 107.0
O35 C36B H36B . . 107.0
C37B C36B H36B . . 107.0
C36B C37B H37D . . 109.5
C36B C37B H37E . . 109.5
H37D C37B H37E . . 109.5
C36B C37B H37F . . 109.5
H37D C37B H37F . . 109.5
H37E C37B H37F . . 109.5
C36B C38B H38D . . 109.5
C36B C38B H38E . . 109.5
H38D C38B H38E . . 109.5
C36B C38B H38F . . 109.5
H38D C38B H38F . . 109.5
H38E C38B H38F . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
P1 O3 . 1.4722(12)
P1 O5 . 1.5640(13)
P1 O4 . 1.5693(12)
P1 C2 . 1.8074(16)
S1 O2 . 1.4359(13)
S1 O1 . 1.4407(13)
S1 C2 . 1.7751(16)
S1 C1 . 1.7884(12)
O4 C3A . 1.433(5)
O4 C3B . 1.520(6)
O5 C6 . 1.471(2)
C1 S1 2 1.7884(12)
C1 H1 . 0.9601
C2 H2A . 0.9900
C2 H2B . 0.9900
C3A C5A . 1.505(6)
C3A C4A . 1.519(6)
C3A H3A . 1.0000
C4A H4AA . 0.9800
C4A H4AB . 0.9800
C4A H4AC . 0.9800
C5A H5AA . 0.9800
C5A H5AB . 0.9800
C5A H5AC . 0.9800
C3B C5B . 1.484(8)
C3B C4B . 1.521(7)
C3B H3B . 1.0000
C4B H4BA . 0.9800
C4B H4BB . 0.9800
C4B H4BC . 0.9800
C5B H5BA . 0.9800
C5B H5BB . 0.9800
C5B H5BC . 0.9800
C6 C7 . 1.502(3)
C6 C8 . 1.508(3)
C6 H6 . 1.0000
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
P11 O13 . 1.4729(12)
P11 O15 . 1.5656(13)
P11 O14 . 1.5671(12)
P11 C12 . 1.8058(15)
S11 O12 . 1.4374(13)
S11 O11 . 1.4419(12)
S11 C12 . 1.7740(14)
S11 C11 . 1.7929(11)
O14 C13B . 1.470(16)
O14 C13A . 1.498(8)
O15 C16 . 1.4814(19)
C11 S11 2_656 1.7929(11)
C11 H11 . 0.9600
C12 H12A . 0.9900
C12 H12B . 0.9900
C13A C15A . 1.487(7)
C13A C14A . 1.505(7)
C13A H13A . 1.0000
C14A H14A . 0.9800
C14A H14B . 0.9800
C14A H14C . 0.9800
C15A H15A . 0.9800
C15A H15B . 0.9800
C15A H15C . 0.9800
C13B C15B . 1.507(13)
C13B C14B . 1.515(12)
C13B H13B . 1.0000
C14B H14D . 0.9800
C14B H14E . 0.9800
C14B H14F . 0.9800
C15B H15D . 0.9800
C15B H15E . 0.9800
C15B H15F . 0.9800
C16 C17 . 1.499(3)
C16 C18 . 1.508(3)
C16 H16 . 1.0000
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
P21 O23 . 1.4721(13)
P21 O25 . 1.5635(14)
P21 O24 . 1.5658(13)
P21 C22 . 1.8085(16)
S21 O22 . 1.4355(14)
S21 O21 . 1.4394(13)
S21 C22 . 1.7742(16)
S21 C21 . 1.7857(12)
O24 C23 . 1.464(2)
O25 C26 . 1.465(2)
C21 S21 2_556 1.7857(12)
C21 H21 . 0.9601
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 C24 . 1.501(3)
C23 C25 . 1.512(3)
C23 H23 . 1.0000
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
C26 C27 . 1.497(4)
C26 C28 . 1.507(3)
C26 H26 . 1.0000
C27 H27A . 0.9800
C27 H27B . 0.9800
C27 H27C . 0.9800
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
P31 O33 . 1.4706(13)
P31 O35 . 1.5629(13)
P31 O34 . 1.5728(12)
P31 C32 . 1.8127(15)
S31 O32 . 1.4355(13)
S31 O31 . 1.4423(13)
S31 C32 . 1.7735(15)
S31 C31 . 1.7879(12)
O34 C33 . 1.477(2)
O35 C36B . 1.46(2)
O35 C36A . 1.473(10)
C31 S31 2_655 1.7879(12)
C31 H31 . 0.9598
C32 H32A . 0.9900
C32 H32B . 0.9900
C33 C34 . 1.495(3)
C33 C35 . 1.507(3)
C33 H33 . 1.0000
C34 H34A . 0.9800
C34 H34B . 0.9800
C34 H34C . 0.9800
C35 H35A . 0.9800
C35 H35B . 0.9800
C35 H35C . 0.9800
C36A C38A . 1.478(13)
C36A C37A . 1.498(10)
C36A H36A . 1.0000
C37A H37A . 0.9800
C37A H37B . 0.9800
C37A H37C . 0.9800
C38A H38A . 0.9800
C38A H38B . 0.9800
C38A H38C . 0.9800
C36B C38B . 1.429(19)
C36B C37B . 1.536(15)
C36B H36B . 1.0000
C37B H37D . 0.9800
C37B H37E . 0.9800
C37B H37F . 0.9800
C38B H38D . 0.9800
C38B H38E . 0.9800
C38B H38F . 0.9800
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_4
_geom_torsion
O3 P1 O4 C3A . 17.8(3)
O5 P1 O4 C3A . 147.1(2)
C2 P1 O4 C3A . -107.4(2)
O3 P1 O4 C3B . 44.4(3)
O5 P1 O4 C3B . 173.7(3)
C2 P1 O4 C3B . -80.7(3)
O3 P1 O5 C6 . 32.28(16)
O4 P1 O5 C6 . -95.61(14)
C2 P1 O5 C6 . 156.86(14)
O2 S1 C1 S1 2 176.09(6)
O1 S1 C1 S1 2 47.44(7)
C2 S1 C1 S1 2 -67.53(6)
O2 S1 C2 P1 . 39.36(12)
O1 S1 C2 P1 . 170.43(8)
C1 S1 C2 P1 . -74.28(11)
O3 P1 C2 S1 . 42.99(12)
O5 P1 C2 S1 . -83.87(10)
O4 P1 C2 S1 . 168.90(8)
C3B O4 C3A C5A . 113.5(10)
P1 O4 C3A C5A . -157.8(3)
C3B O4 C3A C4A . -4.9(8)
P1 O4 C3A C4A . 83.8(4)
C3A O4 C3B C5B . 17.7(7)
P1 O4 C3B C5B . -88.2(5)
C3A O4 C3B C4B . -105.9(11)
P1 O4 C3B C4B . 148.3(4)
P1 O5 C6 C7 . -151.72(17)
P1 O5 C6 C8 . 85.76(19)
O13 P11 O14 C13B . 33.8(6)
O15 P11 O14 C13B . 162.9(5)
C12 P11 O14 C13B . -90.3(5)
O13 P11 O14 C13A . 16.2(3)
O15 P11 O14 C13A . 145.3(3)
C12 P11 O14 C13A . -107.9(3)
O13 P11 O15 C16 . 57.69(14)
O14 P11 O15 C16 . -69.41(13)
C12 P11 O15 C16 . -178.15(12)
O12 S11 C11 S11 2_656 175.24(6)
O11 S11 C11 S11 2_656 46.65(6)
C12 S11 C11 S11 2_656 -68.35(6)
O12 S11 C12 P11 . 42.73(11)
O11 S11 C12 P11 . 173.17(8)
C11 S11 C12 P11 . -71.32(10)
O13 P11 C12 S11 . 41.33(11)
O15 P11 C12 S11 . -85.91(9)
O14 P11 C12 S11 . 166.40(8)
C13B O14 C13A C15A . 95(3)
P11 O14 C13A C15A . -137.8(4)
C13B O14 C13A C14A . -26(2)
P11 O14 C13A C14A . 100.7(4)
C13A O14 C13B C15B . -47(2)
P11 O14 C13B C15B . -109.8(8)
C13A O14 C13B C14B . -161(3)
P11 O14 C13B C14B . 135.4(7)
P11 O15 C16 C17 . -137.88(14)
P11 O15 C16 C18 . 100.33(17)
O23 P21 O24 C23 . 25.61(16)
O25 P21 O24 C23 . 154.60(14)
C22 P21 O24 C23 . -100.03(14)
O23 P21 O25 C26 . 36.62(17)
O24 P21 O25 C26 . -91.20(15)
C22 P21 O25 C26 . 160.95(14)
O22 S21 C21 S21 2_556 176.05(7)
O21 S21 C21 S21 2_556 47.33(7)
C22 S21 C21 S21 2_556 -67.70(6)
O22 S21 C22 P21 . 40.73(13)
O21 S21 C22 P21 . 171.65(9)
C21 S21 C22 P21 . -72.86(11)
O23 P21 C22 S21 . 44.75(12)
O25 P21 C22 S21 . -81.72(10)
O24 P21 C22 S21 . 171.21(9)
P21 O24 C23 C24 . 97.35(18)
P21 O24 C23 C25 . -141.56(15)
P21 O25 C26 C27 . -152.51(16)
P21 O25 C26 C28 . 84.4(2)
O33 P31 O34 C33 . 18.92(16)
O35 P31 O34 C33 . 147.58(14)
C32 P31 O34 C33 . -105.67(14)
O33 P31 O35 C36B . 64.7(10)
O34 P31 O35 C36B . -62.3(10)
C32 P31 O35 C36B . -170.6(10)
O33 P31 O35 C36A . 55.6(6)
O34 P31 O35 C36A . -71.5(6)
C32 P31 O35 C36A . -179.7(6)
O32 S31 C31 S31 2_655 174.83(6)
O31 S31 C31 S31 2_655 46.22(6)
C32 S31 C31 S31 2_655 -68.78(6)
O32 S31 C32 P31 . 45.23(12)
O31 S31 C32 P31 . 175.50(8)
C31 S31 C32 P31 . -69.04(10)
O33 P31 C32 S31 . 41.17(12)
O35 P31 C32 S31 . -86.24(10)
O34 P31 C32 S31 . 166.86(8)
P31 O34 C33 C34 . 97.55(18)
P31 O34 C33 C35 . -140.2(2)
C36B O35 C36A C38A . -10(8)
P31 O35 C36A C38A . 110.2(6)
C36B O35 C36A C37A . 110(8)
P31 O35 C36A C37A . -129.6(5)
C36A O35 C36B C38B . -26(7)
P31 O35 C36B C38B . -90.2(18)
C36A O35 C36B C37B . -153(10)
P31 O35 C36B C37B . 143.0(10)
