#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:25:37 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350611.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_4350611
loop_
_publ_author_name
'Timosheva, Natalya V.'
'Chandrasekaran, A.'
'Holmes, Robert R.'
_publ_section_title
;
 Biologically relevant phosphoranes: synthesis and structural
 characterization of glucofuranose-derived phosphoranes with penta- and
 hexacoordination at phosphorus.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10836
_journal_page_last               10848
_journal_paper_doi               10.1021/ic061596f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C57 H61 O10 P S'
_chemical_formula_sum            'C57 H61 O10 P S'
_chemical_formula_weight         969.09
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 101.4150(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0705(1)
_cell_length_b                   12.6674(1)
_cell_length_c                   18.8035(3)
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     2584.74(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8667
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.8631
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0406
_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)+(0.0636P)²+0.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                8296
_reflns_number_total             8667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061596fsi20060918_073846.cif
_cod_data_source_block           ntp43_(compound_=_3)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4350611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
P P 0.06175(5) 0.25599(5) 0.65822(3) 0.03236(14) Uani 1 1 d .
S S 0.14123(5) 0.01125(5) 0.62661(3) 0.03747(14) Uani 1 1 d .
O1 O -0.18593(15) 0.46313(17) 0.63772(10) 0.0511(4) Uani 1 1 d .
O2 O -0.20108(17) 0.61586(15) 0.70615(12) 0.0565(5) Uani 1 1 d .
O3 O -0.00671(18) 0.64230(15) 0.68713(14) 0.0618(6) Uani 1 1 d .
O4 O 0.06847(14) 0.36501(13) 0.70179(8) 0.0368(3) Uani 1 1 d .
O5 O -0.08469(14) 0.26187(14) 0.61792(8) 0.0397(4) Uani 1 1 d .
O6 O 0.10588(15) 0.28427(14) 0.58298(8) 0.0403(4) Uani 1 1 d .
O7 O 0.20758(14) 0.21893(12) 0.69246(8) 0.0334(3) Uani 1 1 d .
O8 O 0.01330(14) 0.17179(13) 0.71222(9) 0.0375(4) Uani 1 1 d .
O9 O 0.03617(15) 0.06747(15) 0.58695(9) 0.0465(4) Uani 1 1 d .
O10 O 0.15836(17) -0.09538(15) 0.60503(11) 0.0523(5) Uani 1 1 d .
C1 C -0.1480(2) 0.5161(2) 0.70460(14) 0.0455(6) Uani 1 1 d .
H1 H -0.1642 0.4726 0.7448 0.055 Uiso 1 1 calc R
C2 C -0.0106(2) 0.5367(2) 0.71281(15) 0.0444(6) Uani 1 1 d .
H2 H 0.0346 0.5278 0.7628 0.053 Uiso 1 1 calc R
C3 C 0.0310(2) 0.4613(2) 0.66054(13) 0.0389(5) Uani 1 1 d .
H3 H 0.0991 0.4909 0.6407 0.047 Uiso 1 1 calc R
C4 C -0.0850(2) 0.4488(2) 0.60176(14) 0.0424(6) Uani 1 1 d .
H4 H -0.0869 0.5045 0.5654 0.051 Uiso 1 1 calc R
C5 C -0.0976(2) 0.3428(2) 0.56440(12) 0.0424(5) Uani 1 1 d .
H5 H -0.1770 0.3371 0.5307 0.051 Uiso 1 1 calc R
C6 C 0.0081(2) 0.3198(2) 0.52615(13) 0.0456(6) Uani 1 1 d .
H6A H -0.0146 0.2655 0.4896 0.055 Uiso 1 1 calc R
H6B H 0.0321 0.3829 0.5032 0.055 Uiso 1 1 calc R
C7 C -0.1226(3) 0.6935(2) 0.68354(18) 0.0548(7) Uani 1 1 d .
C8 C -0.1716(4) 0.7284(3) 0.6072(2) 0.0802(11) Uani 1 1 d .
H8A H -0.2496 0.7627 0.6047 0.120 Uiso 1 1 calc R
H8B H -0.1819 0.6681 0.5757 0.120 Uiso 1 1 calc R
H8C H -0.1146 0.7768 0.5924 0.120 Uiso 1 1 calc R
C9 C -0.1098(3) 0.7829(3) 0.7380(2) 0.0800(11) Uani 1 1 d .
H9A H -0.1881 0.8170 0.7349 0.120 Uiso 1 1 calc R
H9B H -0.0507 0.8331 0.7275 0.120 Uiso 1 1 calc R
H9C H -0.0825 0.7554 0.7860 0.120 Uiso 1 1 calc R
C10 C 0.2959(2) 0.17908(19) 0.65767(12) 0.0336(5) Uani 1 1 d .
C11 C 0.4106(2) 0.22900(18) 0.66367(13) 0.0374(5) Uani 1 1 d .
C12 C 0.4967(2) 0.1800(2) 0.62894(14) 0.0450(6) Uani 1 1 d .
H12 H 0.5715 0.2140 0.6301 0.054 Uiso 1 1 calc R
C13 C 0.4771(2) 0.0830(2) 0.59249(13) 0.0424(6) Uani 1 1 d .
C14 C 0.3667(2) 0.0329(2) 0.59204(13) 0.0423(6) Uani 1 1 d .
H14 H 0.3515 -0.0331 0.5705 0.051 Uiso 1 1 calc R
C15 C 0.2776(2) 0.08140(19) 0.62399(12) 0.0364(5) Uani 1 1 d .
C16 C 0.1345(2) 0.0114(2) 0.71953(12) 0.0364(5) Uani 1 1 d .
C17 C 0.1961(2) -0.0718(2) 0.75990(15) 0.0471(6) Uani 1 1 d .
H17 H 0.2378 -0.1216 0.7376 0.057 Uiso 1 1 calc R
C18 C 0.1950(2) -0.0800(3) 0.83290(16) 0.0557(7) Uani 1 1 d .
C19 C 0.1253(2) -0.0061(3) 0.86206(15) 0.0568(8) Uani 1 1 d .
H19 H 0.1200 -0.0137 0.9105 0.068 Uiso 1 1 calc R
C20 C 0.0631(2) 0.0780(2) 0.82403(13) 0.0444(6) Uani 1 1 d .
C21 C 0.0730(2) 0.08882(19) 0.75140(12) 0.0365(5) Uani 1 1 d .
C22 C 0.4407(2) 0.3312(2) 0.70684(15) 0.0438(6) Uani 1 1 d .
C23 C 0.5814(3) 0.0335(2) 0.55974(15) 0.0505(6) Uani 1 1 d .
C24 C 0.2641(3) -0.1712(3) 0.8777(2) 0.0828(13) Uani 1 1 d U
C25 C -0.0163(3) 0.1535(3) 0.86066(17) 0.0657(9) Uani 1 1 d U
C26 C 0.3608(3) 0.4202(2) 0.66768(19) 0.0584(7) Uani 1 1 d .
H26A H 0.3790 0.4846 0.6945 0.088 Uiso 1 1 calc R
H26B H 0.2754 0.4028 0.6641 0.088 Uiso 1 1 calc R
H26C H 0.3779 0.4289 0.6199 0.088 Uiso 1 1 calc R
C27 C 0.5764(3) 0.3650(3) 0.7124(2) 0.0674(9) Uani 1 1 d .
H27A H 0.5914 0.4292 0.7398 0.101 Uiso 1 1 calc R
H27B H 0.5923 0.3761 0.6646 0.101 Uiso 1 1 calc R
H27C H 0.6298 0.3105 0.7363 0.101 Uiso 1 1 calc R
C28 C 0.7002(3) 0.0303(3) 0.61862(18) 0.0718(10) Uani 1 1 d .
H28A H 0.6856 -0.0099 0.6594 0.108 Uiso 1 1 calc R
H28B H 0.7238 0.1009 0.6340 0.108 Uiso 1 1 calc R
H28C H 0.7650 -0.0021 0.5992 0.108 Uiso 1 1 calc R
C29 C 0.5482(3) -0.0799(2) 0.5332(2) 0.0686(9) Uani 1 1 d .
H29A H 0.5361 -0.1227 0.5734 0.103 Uiso 1 1 calc R
H29B H 0.6140 -0.1088 0.5129 0.103 Uiso 1 1 calc R
H29C H 0.4738 -0.0789 0.4969 0.103 Uiso 1 1 calc R
C30 C 0.1919(5) -0.2746(5) 0.8513(5) 0.208(5) Uani 1 1 d U
H30A H 0.1094 -0.2695 0.8599 0.312 Uiso 1 1 calc R
H30B H 0.2326 -0.3339 0.8775 0.312 Uiso 1 1 calc R
H30C H 0.1892 -0.2840 0.8004 0.312 Uiso 1 1 calc R
C31 C 0.2683(6) -0.1591(8) 0.9562(3) 0.206(5) Uani 1 1 d U
H31A H 0.1860 -0.1528 0.9647 0.309 Uiso 1 1 calc R
H31B H 0.3144 -0.0969 0.9734 0.309 Uiso 1 1 calc R
H31C H 0.3074 -0.2198 0.9814 0.309 Uiso 1 1 calc R
C32 C -0.1502(4) 0.1472(9) 0.8192(2) 0.193(5) Uani 1 1 d U
H32A H -0.1543 0.1687 0.7698 0.290 Uiso 1 1 calc R
H32B H -0.2007 0.1930 0.8416 0.290 Uiso 1 1 calc R
H32C H -0.1793 0.0759 0.8201 0.290 Uiso 1 1 calc R
C33 C 0.0251(8) 0.2661(4) 0.8596(3) 0.183(4) Uani 1 1 d U
H33A H 0.0209 0.2881 0.8103 0.274 Uiso 1 1 calc R
H33B H 0.1085 0.2721 0.8859 0.274 Uiso 1 1 calc R
H33C H -0.0275 0.3101 0.8818 0.274 Uiso 1 1 calc R
C34 C 0.4233(2) 0.3164(2) 0.78520(16) 0.0518(7) Uani 1 1 d .
C35 C 0.4616(4) 0.2260(3) 0.82282(19) 0.0841(12) Uani 1 1 d .
H35 H 0.4934 0.1710 0.7994 0.101 Uiso 1 1 calc R
C36 C 0.4540(6) 0.2146(5) 0.8954(2) 0.125(2) Uani 1 1 d .
H36 H 0.4794 0.1522 0.9198 0.150 Uiso 1 1 calc R
C37 C 0.4083(6) 0.2972(7) 0.9312(3) 0.125(2) Uani 1 1 d .
H37 H 0.4034 0.2906 0.9798 0.150 Uiso 1 1 calc R
C38 C 0.3720(6) 0.3848(6) 0.8953(3) 0.130(2) Uani 1 1 d .
H38 H 0.3432 0.4406 0.9195 0.156 Uiso 1 1 calc R
C39 C 0.3759(4) 0.3954(4) 0.8220(2) 0.0906(12) Uani 1 1 d .
H39 H 0.3461 0.4568 0.7976 0.109 Uiso 1 1 calc R
C40 C 0.5988(2) 0.0972(2) 0.49299(14) 0.0443(6) Uani 1 1 d .
C41 C 0.4969(3) 0.1205(2) 0.43934(16) 0.0529(7) Uani 1 1 d .
H41 H 0.4188 0.1017 0.4462 0.063 Uiso 1 1 calc R
C42 C 0.5088(3) 0.1712(3) 0.37556(17) 0.0582(7) Uani 1 1 d .
H42 H 0.4393 0.1859 0.3403 0.070 Uiso 1 1 calc R
C43 C 0.6227(3) 0.1993(2) 0.36479(17) 0.0621(8) Uani 1 1 d .
H43 H 0.6309 0.2335 0.3222 0.074 Uiso 1 1 calc R
C44 C 0.7248(3) 0.1773(3) 0.41653(18) 0.0640(8) Uani 1 1 d .
H44 H 0.8023 0.1963 0.4089 0.077 Uiso 1 1 calc R
C45 C 0.7136(3) 0.1264(2) 0.48070(16) 0.0535(7) Uani 1 1 d .
H45 H 0.7838 0.1119 0.5155 0.064 Uiso 1 1 calc R
C46 C 0.3928(3) -0.1797(3) 0.86411(16) 0.0559(7) Uani 1 1 d .
C47 C 0.4624(4) -0.0927(5) 0.8638(4) 0.147(3) Uani 1 1 d U
H47 H 0.4213 -0.0286 0.8638 0.176 Uiso 1 1 calc R
C48 C 0.5801(6) -0.0863(10) 0.8634(7) 0.237(6) Uani 1 1 d U
H48 H 0.6259 -0.0248 0.8747 0.285 Uiso 1 1 calc R
C49 C 0.6247(10) -0.1700(13) 0.8465(7) 0.239(6) Uani 1 1 d U
H49 H 0.7058 -0.1638 0.8405 0.286 Uiso 1 1 calc R
C50 C 0.5780(9) -0.2699(10) 0.8351(5) 0.222(6) Uani 1 1 d U
H50 H 0.6181 -0.3277 0.8198 0.266 Uiso 1 1 calc R
C51 C 0.4489(6) -0.2701(6) 0.8517(4) 0.145(3) Uani 1 1 d U
H51 H 0.4080 -0.3339 0.8532 0.174 Uiso 1 1 calc R
C52 C -0.0089(3) 0.1199(3) 0.93873(16) 0.0642(8) Uani 1 1 d .
C53 C 0.0801(7) 0.1519(5) 0.9931(3) 0.150(3) Uani 1 1 d U
H53 H 0.1359 0.2011 0.9820 0.180 Uiso 1 1 calc R
C54 C 0.0980(14) 0.1172(11) 1.0679(6) 0.235(7) Uani 1 1 d U
H54 H 0.1607 0.1370 1.1061 0.282 Uiso 1 1 calc R
C55 C 0.0070(15) 0.0520(11) 1.0701(4) 0.196(7) Uani 1 1 d U
H55 H 0.0070 0.0310 1.1175 0.235 Uiso 1 1 calc R
C56 C -0.0824(12) 0.0085(9) 1.0256(8) 0.215(5) Uani 1 1 d U
H56 H -0.1346 -0.0432 1.0375 0.258 Uiso 1 1 calc R
C57 C -0.0885(6) 0.0507(5) 0.9580(4) 0.133(2) Uani 1 1 d U
H57 H -0.1540 0.0293 0.9220 0.159 Uiso 1 1 calc R
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
_geom_angle_publ_flag
O4 P O5 97.94(9) y
O4 P O6 105.30(9) y
O4 P O7 95.80(8) y
O4 P O8 103.47(9) y
O4 P O9 176.22(7) y
O5 P O6 91.58(8) y
O5 P O7 165.88(9) y
O5 P O8 84.34(8) y
O5 P O9 79.44(7) y
O6 P O7 87.92(8) y
O6 P O8 151.23(9) y
O6 P O9 77.58(7) y
O7 P O8 89.33(8) y
O7 P O9 86.68(7) y
O8 P O9 73.67(7) y
O10 S O9 117.25(11) y
O10 S C15 107.78(12) ?
O9 S C15 110.18(11) ?
O10 S C16 108.37(13) ?
O9 S C16 108.93(11) ?
C15 S C16 103.42(11) y
C1 O1 C4 111.05(18) ?
C1 O2 C7 109.42(19) ?
C2 O3 C7 110.8(2) ?
C3 O4 P 118.00(14) y
C5 O5 P 108.00(15) y
C6 O6 P 113.89(14) y
C10 O7 P 129.74(13) y
C21 O8 P 130.49(15) y
S O9 P 100.60(9) y
O2 C1 O1 113.3(2) ?
O2 C1 C2 105.0(2) ?
O1 C1 C2 106.7(2) ?
O3 C2 C3 109.9(2) ?
O3 C2 C1 102.9(2) ?
C3 C2 C1 104.7(2) ?
O4 C3 C2 105.93(19) ?
O4 C3 C4 114.0(2) ?
C2 C3 C4 102.5(2) ?
O1 C4 C5 109.0(2) ?
O1 C4 C3 105.59(19) ?
C5 C4 C3 114.6(2) ?
O5 C5 C4 108.94(19) ?
O5 C5 C6 102.55(19) ?
C4 C5 C6 112.5(2) ?
O6 C6 C5 104.24(18) ?
O3 C7 O2 105.5(2) ?
O3 C7 C8 109.4(3) ?
O2 C7 C8 111.2(3) ?
O3 C7 C9 110.2(3) ?
O2 C7 C9 107.1(3) ?
C8 C7 C9 113.2(3) ?
O7 C10 C15 119.4(2) ?
O7 C10 C11 120.9(2) ?
C15 C10 C11 119.2(2) ?
C12 C11 C10 116.8(2) ?
C12 C11 C22 121.7(2) ?
C10 C11 C22 121.5(2) ?
C11 C12 C13 124.2(2) ?
C14 C13 C12 117.2(2) ?
C14 C13 C23 122.9(2) ?
C12 C13 C23 119.7(2) ?
C13 C14 C15 119.8(2) ?
C10 C15 C14 122.5(2) ?
C10 C15 S 119.11(18) ?
C14 C15 S 118.24(19) ?
C17 C16 C21 121.6(2) ?
C17 C16 S 115.25(19) ?
C21 C16 S 123.11(18) ?
C18 C17 C16 120.0(3) ?
C17 C18 C19 117.1(2) ?
C17 C18 C24 120.0(3) ?
C19 C18 C24 122.8(3) ?
C20 C19 C18 124.8(2) ?
C19 C20 C21 116.8(2) ?
C19 C20 C25 120.8(2) ?
C21 C20 C25 122.3(2) ?
O8 C21 C16 122.1(2) ?
O8 C21 C20 118.4(2) ?
C16 C21 C20 119.3(2) ?
C26 C22 C11 108.9(2) ?
C26 C22 C34 112.4(2) ?
C11 C22 C34 110.5(2) ?
C26 C22 C27 106.9(2) ?
C11 C22 C27 112.1(2) ?
C34 C22 C27 105.9(2) ?
C40 C23 C29 106.6(2) ?
C40 C23 C28 111.9(2) ?
C29 C23 C28 108.8(3) ?
C40 C23 C13 109.7(2) ?
C29 C23 C13 111.0(2) ?
C28 C23 C13 108.8(2) ?
C31 C24 C46 109.6(4) ?
C31 C24 C18 112.6(4) ?
C46 C24 C18 110.3(2) ?
C31 C24 C30 108.5(6) ?
C46 C24 C30 109.2(5) ?
C18 C24 C30 106.7(3) ?
C33 C25 C52 108.8(4) ?
C33 C25 C32 108.1(6) ?
C52 C25 C32 109.9(3) ?
C33 C25 C20 112.2(3) ?
C52 C25 C20 109.3(3) ?
C32 C25 C20 108.5(4) ?
C35 C34 C39 117.2(3) ?
C35 C34 C22 120.9(3) ?
C39 C34 C22 121.8(3) ?
C34 C35 C36 121.4(5) ?
C35 C36 C37 119.6(5) ?
C38 C37 C36 119.2(5) ?
C37 C38 C39 121.3(5) ?
C34 C39 C38 121.1(5) ?
C45 C40 C41 117.6(3) ?
C45 C40 C23 122.9(3) ?
C41 C40 C23 119.3(2) ?
C40 C41 C42 121.5(3) ?
C43 C42 C41 119.9(3) ?
C42 C43 C44 120.0(3) ?
C43 C44 C45 120.6(3) ?
C40 C45 C44 120.6(3) ?
C51 C46 C47 114.3(5) ?
C51 C46 C24 125.3(5) ?
C47 C46 C24 120.4(4) ?
C48 C47 C46 128.6(8) ?
C49 C48 C47 113.4(12) ?
C48 C49 C50 132.5(10) ?
C49 C50 C51 108.1(6) ?
C46 C51 C50 121.3(8) ?
C53 C52 C57 114.5(5) ?
C53 C52 C25 123.2(5) ?
C57 C52 C25 122.1(4) ?
C52 C53 C54 126.2(9) ?
C55 C54 C53 105.3(9) ?
C56 C55 C54 138.3(10) ?
C55 C56 C57 109.1(10) ?
C52 C57 C56 126.3(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O4 1.5998(17) y
P O5 1.6498(16) y
P O6 1.6255(16) y
P O7 1.6821(15) y
P O8 1.6345(16) y
P O9 2.7256(19) y
S O10 1.434(2) y
S O9 1.4397(18) y
S C15 1.761(2) ?
S C16 1.764(2) ?
O1 C1 1.414(3) ?
O1 C4 1.427(3) ?
O2 C1 1.396(3) ?
O2 C7 1.431(3) ?
O3 C2 1.426(3) ?
O3 C7 1.427(3) ?
O4 C3 1.461(3) ?
O5 C5 1.424(3) ?
O6 C6 1.435(3) ?
O7 C10 1.376(3) ?
O8 C21 1.375(3) ?
C1 C2 1.521(3) ?
C2 C3 1.507(4) ?
C3 C4 1.528(3) ?
C4 C5 1.508(4) ?
C5 C6 1.518(4) ?
C7 C8 1.497(5) ?
C7 C9 1.515(5) ?
C10 C15 1.387(3) ?
C10 C11 1.403(3) ?
C11 C12 1.402(3) ?
C11 C22 1.529(3) ?
C12 C13 1.403(4) ?
C13 C14 1.376(4) ?
C13 C23 1.544(3) ?
C14 C15 1.395(3) ?
C16 C17 1.395(3) ?
C16 C21 1.395(3) ?
C17 C18 1.379(4) ?
C18 C19 1.393(4) ?
C18 C24 1.541(4) ?
C19 C20 1.388(4) ?
C20 C21 1.398(3) ?
C20 C25 1.550(4) ?
C22 C26 1.529(4) ?
C22 C34 1.535(4) ?
C22 C27 1.546(4) ?
C23 C40 1.536(4) ?
C23 C29 1.541(5) ?
C23 C28 1.543(4) ?
C24 C31 1.474(7) ?
C24 C46 1.500(4) ?
C24 C30 1.564(8) ?
C25 C33 1.500(7) ?
C25 C52 1.515(4) ?
C25 C32 1.534(6) ?
C34 C35 1.368(5) ?
C34 C39 1.378(5) ?
C35 C36 1.391(6) ?
C36 C37 1.392(9) ?
C37 C38 1.319(9) ?
C38 C39 1.394(7) ?
C40 C45 1.386(4) ?
C40 C41 1.388(4) ?
C41 C42 1.390(4) ?
C42 C43 1.363(5) ?
C43 C44 1.366(5) ?
C44 C45 1.395(4) ?
C46 C51 1.345(6) ?
C46 C47 1.346(6) ?
C47 C48 1.307(8) ?
C48 C49 1.238(16) ?
C49 C50 1.368(17) ?
C50 C51 1.522(13) ?
C52 C53 1.334(6) ?
C52 C57 1.343(6) ?
C53 C54 1.449(14) ?
C54 C55 1.311(17) ?
C55 C56 1.286(16) ?
C56 C57 1.368(11) ?
