#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011643.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_2011643
loop_
_publ_author_name
'Kannan, S.'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
_publ_section_title
;
 Bis(1,3-diphenylpropane-1,3-dionato-O,O')(diphenyl
 sulfoxide-O)dioxouranium(VI)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e545
_journal_page_last               e546
_journal_paper_doi               10.1107/S0108270100014827
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[U O2 (C15 H11 O2) (C12 H10 O1 S1)]'
_chemical_formula_sum            'C42 H32 O7 S U'
_chemical_formula_weight         918.77
_chemical_name_systematic
;Bis(1,3-diphenylpropane-1,3-dionato-O,O')(diphenyl
 sulfoxide-S)dioxouranium(VI)
;
_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           SHELXL-97
_cell_angle_alpha                95.4590(10)
_cell_angle_beta                 103.1720(10)
_cell_angle_gamma                96.0480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.26730(10)
_cell_length_b                   10.3671(2)
_cell_length_c                   17.35960(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      1.21
_cell_volume                     1775.57(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .0805
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.682
_exptl_absorpt_correction_T_max  .270
_exptl_absorpt_correction_T_min  .170
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .28
_refine_diff_density_max         2.560
_refine_diff_density_min         -2.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .976
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0101P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                6366
_reflns_number_total             8050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qa0438.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011643
_cod_database_fobs_code          2011643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
U1 -.357701(19) .282103(19) -.258643(13) .03757(9) Uani d . 1 . . U
S1 -.57778(16) .50627(16) -.21490(10) .0496(4) Uani d . 1 . . S
O1 -.4648(4) .4795(4) -.2529(3) .0581(13) Uani d . 1 . . O
O2 -.1937(4) .4438(4) -.1776(3) .0573(13) Uani d . 1 . . O
O3 -.1572(4) .1947(4) -.2166(3) .0488(11) Uani d . 1 . . O
O4 -.5909(4) .2223(4) -.3301(3) .0456(11) Uani d . 1 . . O
O5 -.3897(5) .0672(4) -.3155(3) .0750(18) Uani d . 1 . . O
O6 -.3107(5) .3322(5) -.3447(3) .0564(12) Uani d . 1 . . O
O7 -.4076(5) .2374(5) -.1733(3) .0621(13) Uani d . 1 . . O
C1 -.5142(7) .6555(7) -.1484(4) .0528(17) Uani d . 1 . . C
C2 -.4695(8) .7691(9) -.1752(5) .072(2) Uani d . 1 . . C
H2A -.4744 .7724 -.2291 .087 Uiso calc R 1 . . H
C3 -.4173(9) .8783(9) -.1199(7) .088(3) Uani d . 1 . . C
H3A -.3844 .9552 -.1365 .105 Uiso calc R 1 . . H
C4 -.4138(10) .8735(12) -.0409(7) .097(4) Uani d . 1 . . C
H4A -.3820 .9479 -.0043 .116 Uiso calc R 1 . . H
C5 -.4569(10) .7591(13) -.0160(6) .094(3) Uani d . 1 . . C
H5A -.4493 .7530 .0379 .113 Uiso calc R 1 . . H
C6 -.5118(10) .6533(10) -.0719(5) .087(3) Uani d . 1 . . C
H6A -.5485 .5777 -.0556 .104 Uiso calc R 1 . . H
C7 -.6996(6) .5637(6) -.2890(4) .0465(16) Uani d . 1 . . C
C8 -.6729(6) .5966(6) -.3595(4) .0488(16) Uani d . 1 . . C
H8A -.5873 .5963 -.3688 .059 Uiso calc R 1 . . H
C9 -.7805(8) .6309(7) -.4169(5) .066(2) Uani d . 1 . . C
H9A -.7658 .6546 -.4648 .079 Uiso calc R 1 . . H
C10 -.9051(8) .6298(8) -.4028(6) .072(2) Uani d . 1 . . C
H10A -.9748 .6533 -.4412 .086 Uiso calc R 1 . . H
C11 -.9301(8) .5940(9) -.3323(6) .082(3) Uani d . 1 . . C
H11A -1.0164 .5920 -.3237 .099 Uiso calc R 1 . . H
C12 -.8287(8) .5622(8) -.2761(5) .064(2) Uani d . 1 . . C
H12A -.8451 .5390 -.2284 .077 Uiso calc R 1 . . H
C13 -.1022(6) .6741(5) -.0834(4) .0461(15) Uani d . 1 . . C
H13A -.1927 .6547 -.1100 .055 Uiso calc R 1 . . H
C14 -.0570(8) .7922(6) -.0337(5) .0601(19) Uani d . 1 . . C
H14A -.1179 .8501 -.0269 .072 Uiso calc R 1 . . H
C15 .0740(7) .8227(6) .0042(4) .0539(17) Uani d . 1 . . C
H15A .1041 .9025 .0359 .065 Uiso calc R 1 . . H
C16 .1632(7) .7354(7) -.0041(4) .0564(18) Uani d . 1 . . C
H16A .2536 .7555 .0226 .068 Uiso calc R 1 . . H
C17 .1190(6) .6185(6) -.0517(4) .0455(15) Uani d . 1 . . C
H17A .1799 .5596 -.0562 .055 Uiso calc R 1 . . H
C18 -.0144(5) .5865(5) -.0931(3) .0340(12) Uani d . 1 . . C
C19 -.0683(5) .4572(5) -.1431(3) .0357(12) Uani d . 1 . . C
C20 .0154(5) .3614(5) -.1500(3) .0367(13) Uani d . 1 . . C
H20A .1080 .3837 -.1301 .044 Uiso calc R 1 . . H
C21 -.0333(5) .2334(5) -.1855(3) .0346(12) Uani d . 1 . . C
C22 .0580(5) .1310(5) -.1843(3) .0336(12) Uani d . 1 . . C
C23 .1948(6) .1594(6) -.1812(4) .0450(15) Uani d . 1 . . C
H23A .2320 .2460 -.1784 .054 Uiso calc R 1 . . H
C24 .2765(6) .0622(6) -.1822(4) .0486(16) Uani d . 1 . . C
H24A .3675 .0831 -.1804 .058 Uiso calc R 1 . . H
C25 .2222(7) -.0659(7) -.1859(4) .0555(18) Uani d . 1 . . C
H25A .2769 -.1318 -.1869 .067 Uiso calc R 1 . . H
C26 .0862(7) -.0979(6) -.1883(4) .0535(17) Uani d . 1 . . C
H26A .0496 -.1844 -.1902 .064 Uiso calc R 1 . . H
C27 .0069(6) .0011(5) -.1878(4) .0427(14) Uani d . 1 . . C
H27A -.0842 -.0202 -.1898 .051 Uiso calc R 1 . . H
C28 -.4794(6) -.2066(6) -.4666(4) .0434(14) Uani d . 1 . . C
H28A -.5470 -.1766 -.5033 .052 Uiso calc R 1 . . H
C29 -.4304(8) -.3212(7) -.4871(5) .0600(19) Uani d . 1 . . C
H29A -.4638 -.3668 -.5377 .072 Uiso calc R 1 . . H
C30 -.3329(8) -.3676(7) -.4330(5) .065(2) Uani d . 1 . . C
H30A -.3024 -.4460 -.4467 .078 Uiso calc R 1 . . H
C31 -.2788(7) -.2984(7) -.3574(5) .069(2) Uani d . 1 . . C
H31A -.2128 -.3299 -.3204 .083 Uiso calc R 1 . . H
C32 -.3255(6) -.1822(6) -.3387(4) .0548(18) Uani d . 1 . . C
H32A -.2875 -.1334 -.2893 .066 Uiso calc R 1 . . H
C33 -.4282(5) -.1364(5) -.3920(4) .0386(13) Uani d . 1 . . C
C34 -.4784(6) -.0129(5) -.3666(4) .0399(13) Uani d . 1 . . C
C35 -.6097(5) .0072(5) -.3921(3) .0390(13) Uani d . 1 . . C
H35A -.6677 -.0576 -.4283 .047 Uiso calc R 1 . . H
C36 -.6637(6) .1189(6) -.3675(3) .0384(13) Uani d . 1 . . C
C37 -.8120(5) .1186(5) -.3846(3) .0354(12) Uani d . 1 . . C
C38 -.8661(6) .2354(6) -.3875(4) .0456(15) Uani d . 1 . . C
H38A -.8093 .3134 -.3825 .055 Uiso calc R 1 . . H
C39 -1.0051(7) .2376(7) -.3977(4) .0574(19) Uani d . 1 . . C
H39A -1.0409 .3163 -.4002 .069 Uiso calc R 1 . . H
C40 -1.0879(6) .1222(8) -.4039(4) .0564(18) Uani d . 1 . . C
H40A -1.1801 .1228 -.4093 .068 Uiso calc R 1 . . H
C41 -1.0357(6) .0067(7) -.4022(4) .0536(17) Uani d . 1 . . C
H41A -1.0928 -.0712 -.4078 .064 Uiso calc R 1 . . H
C42 -.8992(6) .0046(6) -.3923(4) .0445(14) Uani d . 1 . . C
H42A -.8650 -.0749 -.3908 .053 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O7 U1 O6 177.91(19) ?
O7 U1 O5 91.8(2) ?
O6 U1 O5 89.8(2) ?
O7 U1 O3 89.3(2) ?
O6 U1 O3 92.45(19) ?
O5 U1 O3 72.00(10) y
O7 U1 O2 89.5(2) ?
O6 U1 O2 90.1(2) ?
O5 U1 O2 142.32(14) ?
O3 U1 O2 70.40(10) y
O7 U1 O4 87.01(18) ?
O6 U1 O4 92.24(18) ?
O5 U1 O4 70.60(10) y
O3 U1 O4 142.22(13) ?
O2 U1 O4 147.06(13) ?
O7 U1 O1 91.1(2) ?
O6 U1 O1 86.8(2) ?
O5 U1 O1 143.64(14) ?
O3 U1 O1 144.29(14) ?
O2 U1 O1 73.90(10) y
O4 U1 O1 73.40(10) y
O1 S1 C7 105.8(3) y
O1 S1 C1 104.6(3) y
C7 S1 C1 100.3(3) y
S1 O1 U1 128.3(3) y
C19 O2 U1 138.2(3) ?
C21 O3 U1 139.2(3) ?
C36 O4 U1 136.2(3) ?
C34 O5 U1 139.5(4) ?
C6 C1 C2 120.2(8) ?
C6 C1 S1 117.8(7) ?
C2 C1 S1 122.0(6) ?
C1 C2 C3 118.5(9) ?
C4 C3 C2 120.4(10) ?
C5 C4 C3 119.8(9) ?
C4 C5 C6 118.9(10) ?
C1 C6 C5 122.0(10) ?
C8 C7 C12 120.9(6) ?
C8 C7 S1 122.3(5) ?
C12 C7 S1 116.5(6) ?
C7 C8 C9 117.4(6) ?
C10 C9 C8 120.7(8) ?
C9 C10 C11 120.9(7) ?
C12 C11 C10 119.6(8) ?
C11 C12 C7 120.5(8) ?
C18 C13 C14 120.6(6) ?
C15 C14 C13 120.5(6) ?
C14 C15 C16 119.7(6) ?
C17 C16 C15 120.1(6) ?
C16 C17 C18 121.3(6) ?
C13 C18 C17 117.8(5) ?
C13 C18 C19 119.0(5) ?
C17 C18 C19 123.0(5) ?
O2 C19 C20 124.0(5) ?
O2 C19 C18 114.9(5) ?
C20 C19 C18 121.0(5) ?
C19 C20 C21 123.1(5) y
O3 C21 C20 123.2(5) ?
O3 C21 C22 115.5(5) ?
C20 C21 C22 121.2(5) ?
C27 C22 C23 117.4(5) ?
C27 C22 C21 119.9(5) ?
C23 C22 C21 122.8(5) ?
C24 C23 C22 121.6(6) ?
C25 C24 C23 119.5(6) ?
C24 C25 C26 120.6(6) ?
C27 C26 C25 118.7(6) ?
C26 C27 C22 122.3(6) ?
C33 C28 C29 120.3(6) ?
C30 C29 C28 120.3(7) ?
C29 C30 C31 120.5(6) ?
C32 C31 C30 118.5(7) ?
C31 C32 C33 121.4(6) ?
C28 C33 C32 118.8(5) ?
C28 C33 C34 122.6(5) ?
C32 C33 C34 118.7(5) ?
O5 C34 C35 123.7(5) ?
O5 C34 C33 114.0(5) ?
C35 C34 C33 122.2(5) ?
C34 C35 C36 124.6(5) y
O4 C36 C35 123.0(5) ?
O4 C36 C37 117.1(5) ?
C35 C36 C37 119.9(5) ?
C42 C37 C38 118.0(5) ?
C42 C37 C36 121.7(5) ?
C38 C37 C36 120.1(5) ?
C37 C38 C39 120.9(6) ?
C40 C39 C38 119.2(6) ?
C41 C40 C39 120.3(6) ?
C40 C41 C42 120.5(6) ?
C41 C42 C37 121.2(6) ?
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
U1 O7 . 1.760(6) ?
U1 O6 . 1.776(5) ?
U1 O5 . 2.308(4) ?
U1 O3 . 2.329(3) ?
U1 O2 . 2.345(4) ?
U1 O4 . 2.417(4) ?
U1 O1 . 2.427(4) ?
S1 O1 . 1.496(5) y
S1 C7 . 1.773(6) y
S1 C1 . 1.804(7) y
O2 C19 . 1.277(6) y
O3 C21 . 1.269(6) y
O4 C36 . 1.268(6) y
O5 C34 . 1.280(6) y
C1 C6 . 1.325(11) ?
C1 C2 . 1.378(11) ?
C2 C3 . 1.386(12) ?
C3 C4 . 1.368(14) ?
C4 C5 . 1.365(14) ?
C5 C6 . 1.371(12) ?
C7 C8 . 1.379(9) ?
C7 C12 . 1.393(10) ?
C8 C9 . 1.410(9) ?
C9 C10 . 1.355(12) ?
C10 C11 . 1.383(12) ?
C11 C12 . 1.347(11) ?
C13 C18 . 1.370(8) ?
C13 C14 . 1.398(9) ?
C14 C15 . 1.345(10) ?
C15 C16 . 1.374(10) ?
C16 C17 . 1.371(8) ?
C17 C18 . 1.383(8) ?
C18 C19 . 1.504(7) ?
C19 C20 . 1.394(7) ?
C20 C21 . 1.398(7) ?
C21 C22 . 1.486(7) ?
C22 C27 . 1.384(8) ?
C22 C23 . 1.392(8) ?
C23 C24 . 1.379(8) ?
C24 C25 . 1.375(10) ?
C25 C26 . 1.392(10) ?
C26 C27 . 1.376(8) ?
C28 C33 . 1.383(8) ?
C28 C29 . 1.384(9) ?
C29 C30 . 1.370(11) ?
C30 C31 . 1.397(11) ?
C31 C32 . 1.380(9) ?
C32 C33 . 1.393(8) ?
C33 C34 . 1.496(7) ?
C34 C35 . 1.365(7) ?
C35 C36 . 1.407(8) ?
C36 C37 . 1.483(8) ?
C37 C42 . 1.381(8) ?
C37 C38 . 1.385(8) ?
C38 C39 . 1.401(9) ?
C39 C40 . 1.374(10) ?
C40 C41 . 1.362(9) ?
C41 C42 . 1.376(8) ?
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
C8 H8A O1 1_555 .93 2.59 2.939(8) 103 yes
C13 H13A O2 1_555 .93 2.38 2.710(7) 101 yes
C8 H8A Cg5 1_565 .93 2.81 3.597(8) 144 yes
C13 H13A Cg1 1_555 .93 3.17 3.891(8) 136 yes
C25 H25A Cg1 1_645 .93 3.12 3.917(8) 144 yes
C26 H26A Cg3 1_545 .93 2.93 3.493(8) 121 yes
C38 H38A Cg2 1_555 .93 2.93 3.700(7) 141 yes
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
C7 S1 O1 U1 -128.6(3)
C1 S1 O1 U1 125.9(3)
O7 U1 O1 S1 -23.8(3)
O6 U1 O1 S1 156.0(3)
O5 U1 O1 S1 70.8(5)
O3 U1 O1 S1 -114.2(4)
O2 U1 O1 S1 -113.0(4)
O4 U1 O1 S1 62.7(3)
O7 U1 O2 C19 95.3(7)
O6 U1 O2 C19 -86.8(7)
O5 U1 O2 C19 2.9(8)
O3 U1 O2 C19 5.8(6)
O4 U1 O2 C19 179.0(5)
O1 U1 O2 C19 -173.5(7)
O7 U1 O3 C21 -104.7(6)
O6 U1 O3 C21 74.2(6)
O5 U1 O3 C21 163.1(7)
O2 U1 O3 C21 -15.0(6)
O4 U1 O3 C21 171.0(5)
O1 U1 O3 C21 -13.8(8)
O7 U1 O4 C36 -88.6(6)
O6 U1 O4 C36 93.4(6)
O5 U1 O4 C36 4.4(6)
O3 U1 O4 C36 -3.6(7)
O2 U1 O4 C36 -173.0(5)
O1 U1 O4 C36 179.4(6)
O7 U1 O5 C34 98.4(8)
O6 U1 O5 C34 -80.2(8)
O3 U1 O5 C34 -172.9(8)
O2 U1 O5 C34 -170.1(7)
O4 U1 O5 C34 12.2(7)
O1 U1 O5 C34 4.1(10)
O1 S1 C1 C6 -122.7(6)
C7 S1 C1 C6 127.8(6)
O1 S1 C1 C2 57.5(6)
C7 S1 C1 C2 -52.0(7)
C6 C1 C2 C3 2.7(11)
S1 C1 C2 C3 -177.5(6)
C1 C2 C3 C4 -1.7(12)
C2 C3 C4 C5 2.6(14)
C3 C4 C5 C6 -4.5(15)
C2 C1 C6 C5 -4.7(13)
S1 C1 C6 C5 175.5(8)
C4 C5 C6 C1 5.6(15)
O1 S1 C7 C8 -10.7(6)
C1 S1 C7 C8 97.9(5)
O1 S1 C7 C12 163.3(5)
C1 S1 C7 C12 -88.2(6)
C12 C7 C8 C9 1.2(9)
S1 C7 C8 C9 174.9(5)
C7 C8 C9 C10 -.7(11)
C8 C9 C10 C11 -.5(13)
C9 C10 C11 C12 1.2(13)
C10 C11 C12 C7 -.7(13)
C8 C7 C12 C11 -.5(11)
S1 C7 C12 C11 -174.6(6)
C18 C13 C14 C15 1.1(11)
C13 C14 C15 C16 -1.9(11)
C14 C15 C16 C17 .9(11)
C15 C16 C17 C18 .9(11)
C14 C13 C18 C17 .7(9)
C14 C13 C18 C19 176.4(6)
C16 C17 C18 C13 -1.7(10)
C16 C17 C18 C19 -177.3(6)
U1 O2 C19 C20 3.2(10)
U1 O2 C19 C18 -177.0(4)
C13 C18 C19 O2 4.8(8)
C17 C18 C19 O2 -179.7(6)
C13 C18 C19 C20 -175.3(6)
C17 C18 C19 C20 .2(9)
O2 C19 C20 C21 -10.2(10)
C18 C19 C20 C21 170.0(5)
U1 O3 C21 C20 14.3(10)
U1 O3 C21 C22 -169.4(4)
C19 C20 C21 O3 2.3(9)
C19 C20 C21 C22 -173.7(6)
O3 C21 C22 C27 -23.5(8)
C20 C21 C22 C27 152.8(6)
O3 C21 C22 C23 155.3(6)
C20 C21 C22 C23 -28.4(9)
C27 C22 C23 C24 .5(9)
C21 C22 C23 C24 -178.3(6)
C22 C23 C24 C25 -.3(10)
C23 C24 C25 C26 -.3(10)
C24 C25 C26 C27 .8(10)
C25 C26 C27 C22 -.6(10)
C23 C22 C27 C26 .0(9)
C21 C22 C27 C26 178.8(6)
C33 C28 C29 C30 1.5(11)
C28 C29 C30 C31 -1.8(12)
C29 C30 C31 C32 -.2(13)
C30 C31 C32 C33 2.7(12)
C29 C28 C33 C32 1.0(10)
C29 C28 C33 C34 -179.3(6)
C31 C32 C33 C28 -3.1(11)
C31 C32 C33 C34 177.2(7)
U1 O5 C34 C35 -16.7(12)
U1 O5 C34 C33 167.4(5)
C28 C33 C34 O5 -150.8(6)
C32 C33 C34 O5 28.9(9)
C28 C33 C34 C35 33.3(9)
C32 C33 C34 C35 -147.0(6)
O5 C34 C35 C36 1.7(10)
C33 C34 C35 C36 177.3(6)
U1 O4 C36 C35 -15.1(9)
U1 O4 C36 C37 164.3(4)
C34 C35 C36 O4 12.9(10)
C34 C35 C36 C37 -166.6(6)
O4 C36 C37 C42 -151.6(6)
C35 C36 C37 C42 27.8(8)
O4 C36 C37 C38 23.6(8)
C35 C36 C37 C38 -157.0(6)
C42 C37 C38 C39 .1(9)
C36 C37 C38 C39 -175.3(6)
C37 C38 C39 C40 .8(10)
C38 C39 C40 C41 -1.7(10)
C39 C40 C41 C42 1.6(10)
C40 C41 C42 C37 -.6(10)
C38 C37 C42 C41 -.3(9)
C36 C37 C42 C41 175.0(6)
