#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003894.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_2003894
loop_
_publ_author_name
'Husebye, S.'
'Kudis, S.'
'Lindeman, S. V.'
'Strauch, P.'
_publ_section_title
;cis-(Diethyldithiocarbamato)diiodo(phenyl)tellurium(IV),
 PhTe(S₂CNEt₂)I₂, and its Methoxy-Substituted Mixed Br/I Analogue
 cis-Bis(0.4-bromo/0.6-iodo)(diethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV),
 p-MeOC₆H₄Te(S₂CNEt₂)(Br~0.4~I~0.6~)₂
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1870
_journal_page_last               1875
_journal_paper_doi               10.1107/S0108270195004239
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H15 I2 N S2 Te'
_chemical_formula_weight         606.76
_chemical_name_systematic
;
 cis-Diethyldithiocarbamatodiiodophenyltellurium(IV)
;
_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
_cell_angle_alpha                97.320(10)
_cell_angle_beta                 99.590(10)
_cell_angle_gamma                105.460(10)
_cell_formula_units_Z            6
_cell_length_a                   9.1260(10)
_cell_length_b                   12.6310(10)
_cell_length_c                   24.532(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2643.1(6)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/1.3θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -017
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -034
_diffrn_reflns_number            15345
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  .5604
_exptl_absorpt_correction_T_min  .3282
_exptl_absorpt_correction_type   'numerical (Gaussian method)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .13
_refine_diff_density_max         2.397
_refine_diff_density_min         -01.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_hydrogen_treatment
'H atoms riding and rotating model with fixed Uiso'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         15321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_obs          .0465
_refine_ls_shift/esd_max         .039
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0468P)^2^ + 8.0474P] where
P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         .1411
_refine_ls_wR_factor_obs         .1138
_reflns_number_observed          9160
_reflns_number_total             15345
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1060.cif
_cod_data_source_block           1
_cod_original_cell_volume        2643.0(6)
_cod_database_code               2003894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
Te1 1 .73354(5) .02302(3) .16876(2) .04526(10) Uani d . . Te
I1 1 .92681(7) .13829(4) .27996(2) .06904(15) Uani d . . I
I2 1 .41210(6) .02446(5) .16935(3) .0782(2) Uani d . . I
S1 1 .9671(2) -.0167(2) .13380(9) .0659(5) Uani d . . S
S2 1 .6416(2) -.0939(2) .06922(9) .0681(5) Uani d . . S
N1 1 .8650(10) -0.1736(7) .0405(3) .089(2) Uani d . . N
C1 1 .8321(9) -0.1015(7) .0779(3) .064(2) Uani d . . C
C2 1 .7529(18) -0.2398(12) -.0098(6) .138(6) Uani d . . C
H2A 1 .7913(18) -0.2588(12) -.0427(6) .080 Uiso d R . H
H2B 1 .6793(18) -0.2004(12) -.0205(6) .080 Uiso d R . H
C3 1 .662(2) -0.3455(15) .0023(7) .211(12) Uani d . . C
H3A 1 .600(5) -0.395(2) -.0317(7) .080 Uiso d R . H
H3B 1 .733(2) -0.380(3) .021(2) .080 Uiso d R . H
H3C 1 .595(5) -0.3307(15) .0268(19) .080 Uiso d R . H
C4 .50 1.050(2) -0.1625(17) .0515(8) .070(5) Uiso d P 1 C
H4A .50 1.065(2) -0.2345(17) .0414(8) .080 Uiso d PR 1 H
H4B .50 1.091(2) -0.1375(17) .0911(8) .080 Uiso d PR 1 H
C5 .50 1.145(3) -.0831(19) .0221(10) .089(6) Uiso d P 1 C
H5A .50 1.243(6) -.098(6) .019(4) .080 Uiso d PR 1 H
H5B .50 1.086(5) -.090(6) -.0154(18) .080 Uiso d PR 1 H
H5C .50 1.167(11) -.008(2) .042(3) .080 Uiso d PR 1 H
C4' .50 .999(2) -0.2039(16) .0450(8) .064(4) Uiso d P 2 C
H4'A .50 .979(2) -0.2823(16) .0313(8) .080 Uiso d PR 2 H
H4'B .50 1.052(2) -0.1879(16) .0837(8) .080 Uiso d PR 2 H
C5' .50 1.099(3) -0.1390(18) .0122(9) .080(5) Uiso d P 2 C
H5'A .50 1.185(7) -0.169(6) .008(4) .080 Uiso d PR 2 H
H5'B .50 1.040(4) -0.142(8) -.0246(19) .080 Uiso d PR 2 H
H5'C .50 1.141(11) -.062(3) .031(3) .080 Uiso d PR 2 H
C6 1 .7774(8) .1749(5) .1362(3) .0497(14) Uani d . . C
C7 1 .6663(9) .1911(7) .0952(4) .068(2) Uani d . . C
H7A 1 .5669(9) .1355(7) .0827(4) .080 Uiso d R . H
C8 1 .6989(11) .2880(9) .0729(4) .091(3) Uani d . . C
H8A 1 .6220(11) .2996(9) .0443(4) .080 Uiso d R . H
C9 1 .8372(13) .3663(8) .0909(4) .092(3) Uani d . . C
H9A 1 .8569(13) .4350(8) .0767(4) .080 Uiso d R . H
C10 1 .9521(13) .3489(8) .1309(4) .102(4) Uani d . . C
H10C 1 1.0538(13) .4020(8) .1416(4) .080 Uiso d R . H
C11 1 .9207(10) .2528(7) .1531(3) .081(3) Uani d . . C
H11C 1 .9975(10) .2406(7) .1814(3) .080 Uiso d R . H
Te1A 1 .42807(5) -0.30588(3) .17498(2) .04752(10) Uani d . . Te
I1A 1 .21936(9) -0.41632(5) .06601(2) .0835(2) Uani d . . I
I2A 1 .75325(7) -0.30277(6) .17620(3) .0887(2) Uani d . . I
S1A 1 .1961(2) -0.26413(15) .20876(8) .0555(4) Uani d . . S
S2A 1 .5170(2) -0.19752(15) .27613(8) .0572(4) Uani d . . S
N1A 1 .2990(7) -0.1071(5) .3013(3) .0551(13) Uani d . . N
C1A 1 .3334(7) -0.1804(5) .2664(3) .0486(14) Uani d . . C
C2A 1 .4103(10) -.0396(7) .3519(3) .071(2) Uani d . . C
H2AA 1 .4829(10) -.0789(7) .3640(3) .080 Uiso d R . H
H2AB 1 .3562(10) -.0285(7) .3815(3) .080 Uiso d R . H
C3A 1 .4966(12) .0716(7) .3419(5) .095(3) Uani d . . C
H3AA 1 .557(5) .1186(16) .3767(5) .080 Uiso d R . H
H3AB 1 .565(5) .0611(8) .3170(18) .080 Uiso d R . H
H3AC 1 .4238(13) .1065(19) .325(2) .080 Uiso d R . H
C4A 1 .1450(10) -.0872(7) .2912(4) .070(2) Uani d . . C
H4AA 1 .0999(10) -0.1077(7) .2517(4) .080 Uiso d R . H
H4AB 1 .1574(10) -.0091(7) .3024(4) .080 Uiso d R . H
C5A 1 .0377(11) -0.1521(9) .3224(5) .090(3) Uani d . . C
H5AA 1 -.056(3) -0.130(3) .3191(18) .080 Uiso d R . H
H5AB 1 .013(5) -0.2302(10) .3072(14) .080 Uiso d R . H
H5AC 1 .088(3) -0.139(3) .3614(6) .080 Uiso d R . H
C6A 1 .3861(8) -0.4658(5) .2005(3) .0492(14) Uani d . . C
C7A 1 .3143(8) -0.4849(6) .2450(3) .054(2) Uani d . . C
H7AA 1 .2862(8) -0.4263(6) .2658(3) .080 Uiso d R . H
C8A 1 .2844(9) -0.5911(7) .2587(4) .069(2) Uani d . . C
H8AA 1 .2291(9) -0.6076(7) .2881(4) .080 Uiso d R . H
C9A 1 .3306(11) -0.6711(7) .2312(5) .083(3) Uani d . . C
H9AA 1 .3121(11) -0.7429(7) .2422(5) .080 Uiso d R . H
C10A 1 .4033(13) -0.6510(7) .1876(5) .087(3) Uani d . . C
H10A 1 .4358(13) -0.7089(7) .1684(5) .080 Uiso d R . H
C11A 1 .4314(11) -0.5472(6) .1709(4) .074(2) Uani d . . C
H11A 1 .4811(11) -0.5326(6) .1400(4) .080 Uiso d R . H
Te1B 1 .57840(5) .64404(3) .45639(2) .05111(11) Uani d . . Te
I1B 1 .28098(6) .68444(4) .40896(3) .0754(2) Uani d . . I
I2B 1 .64634(9) .67357(5) .58167(2) .0821(2) Uani d . . I
S1B 1 .6218(2) .5893(2) .35799(8) .0638(5) Uani d . . S
S2B 1 .8263(3) .5849(2) .46319(8) .0654(5) Uani d . . S
N1B 1 .8203(7) .4686(5) .3648(2) .0548(13) Uani d . . N
C1B 1 .7658(8) .5394(5) .3910(3) .0521(15) Uani d . . C
C2B 1 .9376(8) .4215(6) .3932(3) .057(2) Uani d . . C
H2BA 1 1.0054(8) .4759(6) .4244(3) .080 Uiso d R . H
H2BB 1 .9992(8) .4036(6) .3673(3) .080 Uiso d R . H
C3B 1 .8609(10) .3174(6) .4138(4) .072(2) Uani d . . C
H3BA 1 .9381(10) .288(2) .4323(19) .080 Uiso d R . H
H3BB 1 .800(5) .3356(11) .4398(17) .080 Uiso d R . H
H3BC 1 .795(5) .2627(16) .3824(5) .080 Uiso d R . H
C4B 1 .7658(11) .4249(8) .3044(3) .077(2) Uani d . . C
H4BA 1 .6645(11) .4334(8) .2925(3) .080 Uiso d R . H
H4BB 1 .7565(11) .3466(8) .2976(3) .080 Uiso d R . H
C5B 1 .8673(19) .4805(12) .2704(5) .137(5) Uani d . . C
H5BA 1 .822(3) .456(3) .2311(5) .080 Uiso d R . H
H5BB 1 .885(5) .5597(12) .2797(16) .080 Uiso d R . H
H5BC 1 .965(3) .464(4) .2787(16) .080 Uiso d R . H
C6B 1 .6907(8) .8186(5) .4622(3) .0514(15) Uani d . . C
C7B 1 .6465(10) .8945(6) .4969(3) .064(2) Uani d . . C
H7BA 1 .5717(10) .8676(6) .5190(3) .080 Uiso d R . H
C8B 1 .7100(12) 1.0074(6) .4998(4) .075(2) Uani d . . C
H8BA 1 .6795(12) 1.0597(6) .5241(4) .080 Uiso d R . H
C9B 1 .8148(12) 1.0450(7) .4683(4) .080(2) Uani d . . C
H9BA 1 .8608(12) 1.1238(7) .4712(4) .080 Uiso d R . H
C10B 1 .8574(12) .9698(8) .4334(5) .092(3) Uani d . . C
H10B 1 .9292(12) .9967(8) .4102(5) .080 Uiso d R . H
C11B 1 .7949(10) .8555(7) .4301(4) .075(2) Uani d . . C
H11B 1 .8238(10) .8030(7) .4055(4) .080 Uiso d R . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033
S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .1246 .1234
I I 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.4742 1.8119
Te Te 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.5308 1.6751
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 Te1 S2 . 91.4(2) yes
C6 Te1 S1 . 89.6(2) yes
S2 Te1 S1 . 70.48(7) yes
C6 Te1 I2 . 90.4(2) yes
S2 Te1 I2 . 89.50(6) yes
S1 Te1 I2 . 159.97(5) yes
C6 Te1 I1 . 91.8(2) yes
S2 Te1 I1 . 162.31(5) yes
S1 Te1 I1 . 92.16(6) yes
I2 Te1 I1 . 107.86(4) yes
C6 Te1 I2A . 154.3(2) yes
S2 Te1 I2A . 71.10(6) ?
S1 Te1 I2A . 67.19(6) ?
I2 Te1 I2A . 107.57(3) ?
I1 Te1 I2A . 99.55(3) ?
Te1 I2 Te1A . 72.75(3) yes
C1 S1 Te1 . 85.3(3) yes
C1 S2 Te1 . 84.5(3) yes
C1 N1 C4' . 126.7(11) no
C1 N1 C2 . 123.3(8) no
C4' N1 C2 . 109.8(10) no
C1 N1 C4 . 112.2(10) no
C2 N1 C4 . 123.7(10) no
N1 C1 S1 . 123.2(6) no
N1 C1 S2 . 118.4(7) no
S1 C1 S2 . 118.3(4) no
N1 C2 C3 . 110.7(14) no
C5 C4 N1 . 116.2(16) no
N1 C4' C5' . 108.5(15) no
C11 C6 C7 . 119.9(6) no
C11 C6 Te1 . 119.8(5) no
C7 C6 Te1 . 120.2(5) no
C6 C7 C8 . 119.5(7) no
C9 C8 C7 . 120.6(8) no
C8 C9 C10 . 120.2(8) no
C11 C10 C9 . 119.5(8) no
C6 C11 C10 . 120.3(8) no
C6A Te1A S1A . 93.9(2) yes
C6A Te1A S2A . 93.6(2) yes
S1A Te1A S2A . 70.62(6) yes
C6A Te1A I1A . 88.6(2) yes
S1A Te1A I1A . 88.40(5) yes
S2A Te1A I1A . 159.01(5) yes
C6A Te1A I2A . 89.1(2) yes
S1A Te1A I2A . 159.04(5) yes
S2A Te1A I2A . 88.50(6) yes
I1A Te1A I2A . 112.43(4) yes
C6A Te1A I2 . 158.8(2) yes
S1A Te1A I2 . 66.49(5) ?
S2A Te1A I2 . 72.92(5) ?
I1A Te1A I2 . 98.41(4) ?
I2A Te1A I2 . 106.35(3) ?
Te1A I2A Te1 . 73.31(3) yes
C1A S1A Te1A . 85.0(2) yes
C1A S2A Te1A . 84.9(2) yes
C1A N1A C2A . 122.4(6) no
C1A N1A C4A . 121.5(6) no
C2A N1A C4A . 116.0(6) no
N1A C1A S2A . 121.4(5) no
N1A C1A S1A . 121.4(5) no
S2A C1A S1A . 117.2(4) no
N1A C2A C3A . 112.0(8) no
N1A C4A C5A . 112.1(7) no
C11A C6A C7A . 121.9(7) no
C11A C6A Te1A . 118.0(6) no
C7A C6A Te1A . 120.1(5) no
C6A C7A C8A . 118.0(7) no
C9A C8A C7A . 121.1(8) no
C8A C9A C10A . 120.5(8) no
C9A C10A C11A . 120.8(8) no
C6A C11A C10A . 117.7(8) no
C6B Te1B S1B . 94.4(2) yes
C6B Te1B S2B . 95.7(2) yes
S1B Te1B S2B . 70.33(7) yes
C6B Te1B I1B . 88.1(2) yes
S1B Te1B I1B . 91.02(5) yes
S2B Te1B I1B . 161.16(5) yes
C6B Te1B I2B . 89.8(2) yes
S1B Te1B I2B . 155.41(5) yes
S2B Te1B I2B . 85.15(5) yes
I1B Te1B I2B . 113.36(4) yes
C6B Te1B I2B 2_666 170.2(2) yes
S1B Te1B I2B 2_666 77.33(6) ?
S2B Te1B I2B 2_666 86.45(6) ?
I1B Te1B I2B 2_666 86.89(4) ?
I2B Te1B I2B 2_666 99.94(4) ?
Te1B I2B Te1B 2_666 80.06(4) yes
C1B S1B Te1B . 85.6(2) yes
C1B S2B Te1B . 85.4(2) yes
C1B N1B C4B . 122.3(6) no
C1B N1B C2B . 123.1(6) no
C4B N1B C2B . 114.6(6) no
N1B C1B S1B . 122.8(5) no
N1B C1B S2B . 121.2(5) no
S1B C1B S2B . 115.9(4) no
N1B C2B C3B . 110.9(6) no
C5B C4B N1B . 113.6(9) no
C11B C6B C7B . 120.0(7) no
C11B C6B Te1B . 121.6(5) no
C7B C6B Te1B . 118.3(5) no
C8B C7B C6B . 120.2(8) no
C9B C8B C7B . 120.3(8) no
C8B C9B C10B . 119.6(8) no
C9B C10B C11B . 120.8(9) no
C6B C11B C10B . 119.1(8) no
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
Te1 C6 . 2.137(6) yes
Te1 S2 . 2.566(2) yes
Te1 S1 . 2.569(2) yes
Te1 I2 . 2.9408(9) yes
Te1 I1 . 2.9477(14) yes
Te1 I2A . 4.1922(13) yes
I2 Te1A . 4.2326(12) yes
S1 C1 . 1.704(8) yes
S2 C1 . 1.746(8) yes
N1 C1 . 1.336(10) no
N1 C4' . 1.37(2) no
N1 C2 . 1.458(15) no
N1 C4 . 1.63(2) no
C2 C3 . 1.47(2) no
C4 C5 . 1.49(3) no
C4' C5' . 1.47(3) no
C6 C11 . 1.371(10) no
C6 C7 . 1.381(10) no
C7 C8 . 1.386(11) no
C8 C9 . 1.343(13) no
C9 C10 . 1.395(14) no
C10 C11 . 1.374(11) no
Te1A C6A . 2.146(6) yes
Te1A S1A . 2.553(2) yes
Te1A S2A . 2.561(2) yes
Te1A I1A . 2.9422(15) yes
Te1A I2A . 2.9524(9) yes
S1A C1A . 1.735(7) yes
S2A C1A . 1.728(7) yes
N1A C1A . 1.317(8) no
N1A C2A . 1.466(10) no
N1A C4A . 1.479(9) no
C2A C3A . 1.488(12) no
C4A C5A . 1.483(12) no
C6A C11A . 1.376(10) no
C6A C7A . 1.378(10) no
C7A C8A . 1.393(10) no
C8A C9A . 1.341(13) no
C9A C10A . 1.365(14) no
C10A C11A . 1.395(12) no
Te1B C6B . 2.144(7) yes
Te1B S1B . 2.550(2) yes
Te1B S2B . 2.552(2) yes
Te1B I1B . 2.9697(11) yes
Te1B I2B . 2.9864(10) yes
Te1B I2B 2_666 3.898(2) yes
I2B Te1B 2_666 3.898(2) ?
S1B C1B . 1.731(7) yes
S2B C1B . 1.736(7) yes
N1B C1B . 1.288(8) no
N1B C4B . 1.466(9) no
N1B C2B . 1.477(8) no
C2B C3B . 1.507(10) no
C4B C5B . 1.452(15) no
C6B C11B . 1.360(10) no
C6B C7B . 1.385(10) no
C7B C8B . 1.377(11) no
C8B C9B . 1.353(13) no
C9B C10B . 1.375(13) no
C10B C11B . 1.390(12) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 Te1 I2 Te1A . . 160.8(2) ?
S2 Te1 I2 Te1A . . 69.32(6) ?
S1 Te1 I2 Te1A . . 70.8(2) ?
I1 Te1 I2 Te1A . . -107.19(3) ?
I2A Te1 I2 Te1A . . -0.64(2) yes
C6 Te1 S1 C1 . . -98.8(3) ?
S2 Te1 S1 C1 . . -7.1(3) yes
I2 Te1 S1 C1 . . -8.7(4) ?
I1 Te1 S1 C1 . . 169.4(3) ?
I2A Te1 S1 C1 . . 69.9(3) ?
C6 Te1 S2 C1 . . 96.0(3) ?
S1 Te1 S2 C1 . . 7.0(3) yes
I2 Te1 S2 C1 . . -173.6(3) ?
I1 Te1 S2 C1 . . -4.5(4) ?
I2A Te1 S2 C1 . . -64.8(3) ?
C4' N1 C1 S1 . . 10.9(17) no
C2 N1 C1 S1 . . -175.0(10) ?
C4 N1 C1 S1 . . -5.1(13) no
C4' N1 C1 S2 . . -169.0(12) ?
C2 N1 C1 S2 . . 5.1(15) no
C4 N1 C1 S2 . . 175.0(9) ?
Te1 S1 C1 N1 . . -168.7(8) ?
Te1 S1 C1 S2 . . 11.3(5) yes
Te1 S2 C1 N1 . . 168.6(7) ?
Te1 S2 C1 S1 . . -11.3(5) yes
C1 N1 C2 C3 . . -88.3(14) no
C4' N1 C2 C3 . . 86.6(15) ?
C4 N1 C2 C3 . . 103.0(15) ?
C1 N1 C4 C5 . . -90.3(18) no
C4' N1 C4 C5 . . 130.(4) ?
C2 N1 C4 C5 . . 80.(2) ?
C1 N1 C4' C5' . . -98.9(17) no
C2 N1 C4' C5' . . 86.4(17) ?
C4 N1 C4' C5' . . -51.(3) ?
S2 Te1 C6 C11 . . -126.3(7) yes
S1 Te1 C6 C11 . . -55.8(7) yes
I2 Te1 C6 C11 . . 144.2(7) yes
I1 Te1 C6 C11 . . 36.3(7) yes
I2A Te1 C6 C11 . . -80.4(8) ?
S2 Te1 C6 C7 . . 48.7(6) yes
S1 Te1 C6 C7 . . 119.2(6) yes
I2 Te1 C6 C7 . . -40.8(6) yes
I1 Te1 C6 C7 . . -148.7(6) yes
I2A Te1 C6 C7 . . 94.6(7) ?
C11 C6 C7 C8 . . -2.3(13) ?
Te1 C6 C7 C8 . . -177.3(7) ?
C6 C7 C8 C9 . . -0.2(16) ?
C7 C8 C9 C10 . . 2.5(18) ?
C8 C9 C10 C11 . . -2.4(18) ?
C7 C6 C11 C10 . . 2.5(14) ?
Te1 C6 C11 C10 . . 177.5(8) ?
C9 C10 C11 C6 . . -0.2(17) ?
Te1 I2 Te1A C6A . . 136.2(5) ?
Te1 I2 Te1A S1A . . 159.91(5) ?
Te1 I2 Te1A S2A . . 84.09(6) ?
Te1 I2 Te1A I1A . . -115.54(4) ?
Te1 I2 Te1A I2A . . 0.90(2) yes
C6A Te1A I2A Te1 . . -165.9(2) ?
S1A Te1A I2A Te1 . . -67.29(13) ?
S2A Te1A I2A Te1 . . -72.34(5) ?
I1A Te1A I2A Te1 . . 105.99(4) ?
I2 Te1A I2A Te1 . . -0.63(2) yes
C6 Te1 I2A Te1A . . -131.7(4) ?
S2 Te1 I2A Te1A . . -82.30(6) ?
S1 Te1 I2A Te1A . . -158.46(6) ?
I2 Te1 I2A Te1A . . 0.92(2) yes
I1 Te1 I2A Te1A . . 113.22(4) ?
C6A Te1A S1A C1A . . 101.4(3) ?
S2A Te1A S1A C1A . . 9.0(2) yes
I1A Te1A S1A C1A . . -170.2(2) ?
I2A Te1A S1A C1A . . 3.6(3) ?
I2 Te1A S1A C1A . . -70.3(2) ?
C6A Te1A S2A C1A . . -101.9(3) ?
S1A Te1A S2A C1A . . -9.0(2) yes
I1A Te1A S2A C1A . . -6.6(3) ?
I2A Te1A S2A C1A . . 169.1(2) ?
I2 Te1A S2A C1A . . 61.5(2) ?
C2A N1A C1A S2A . . -3.2(10) no
C4A N1A C1A S2A . . 176.1(5) ?
C2A N1A C1A S1A . . 176.7(6) ?
C4A N1A C1A S1A . . -4.0(9) no
Te1A S2A C1A N1A . . -165.9(6) ?
Te1A S2A C1A S1A . . 14.2(3) yes
Te1A S1A C1A N1A . . 165.9(6) ?
Te1A S1A C1A S2A . . -14.2(3) yes
C1A N1A C2A C3A . . 94.6(9) no
C4A N1A C2A C3A . . -84.7(9) ?
C1A N1A C4A C5A . . 96.4(9) no
C2A N1A C4A C5A . . -84.3(9) ?
S1A Te1A C6A C11A . . 150.9(6) yes
S2A Te1A C6A C11A . . -138.4(6) yes
I1A Te1A C6A C11A . . 62.5(6) yes
I2A Te1A C6A C11A . . -49.9(6) yes
I2 Te1A C6A C11A . . 172.5(5) ?
S1A Te1A C6A C7A . . -28.5(5) yes
S2A Te1A C6A C7A . . 42.3(5) yes
I1A Te1A C6A C7A . . -116.8(5) yes
I2A Te1A C6A C7A . . 130.7(5) yes
I2 Te1A C6A C7A . . -6.8(9) ?
C11A C6A C7A C8A . . -1.6(11) ?
Te1A C6A C7A C8A . . 177.7(5) ?
C6A C7A C8A C9A . . 3.1(11) ?
C7A C8A C9A C10A . . -2.4(14) ?
C8A C9A C10A C11A . . 0.2(15) ?
C7A C6A C11A C10A . . -0.5(12) ?
Te1A C6A C11A C10A . . -179.8(7) ?
C9A C10A C11A C6A . . 1.2(14) ?
C6B Te1B I2B Te1B . 2_666 178.7(2) ?
S1B Te1B I2B Te1B . 2_666 -81.25(13) ?
S2B Te1B I2B Te1B . 2_666 -85.52(6) ?
I1B Te1B I2B Te1B . 2_666 90.89(3) ?
I2B Te1B I2B Te1B 2_666 2_666 0.0 ?
C6B Te1B S1B C1B . . 104.7(3) ?
S2B Te1B S1B C1B . . 10.1(2) yes
I1B Te1B S1B C1B . . -167.2(2) ?
I2B Te1B S1B C1B . . 5.6(3) ?
I2B Te1B S1B C1B 2_666 . -80.6(2) ?
C6B Te1B S2B C1B . . -102.7(3) ?
S1B Te1B S2B C1B . . -10.1(2) yes
I1B Te1B S2B C1B . . -1.8(3) ?
I2B Te1B S2B C1B . . 168.0(2) ?
I2B Te1B S2B C1B 2_666 . 67.7(2) ?
C4B N1B C1B S1B . . 0.6(11) yes
C2B N1B C1B S1B . . -176.9(5) ?
C4B N1B C1B S2B . . 177.1(6) ?
C2B N1B C1B S2B . . -0.5(10) yes
Te1B S1B C1B N1B . . 160.9(6) ?
Te1B S1B C1B S2B . . -15.7(4) yes
Te1B S2B C1B N1B . . -161.0(6) ?
Te1B S2B C1B S1B . . 15.7(4) yes
C1B N1B C2B C3B . . 88.7(9) no
C4B N1B C2B C3B . . -89.0(9) ?
C1B N1B C4B C5B . . 99.1(10) no
C2B N1B C4B C5B . . -83.2(10) ?
S1B Te1B C6B C11B . . -22.1(7) yes
S2B Te1B C6B C11B . . 48.6(7) yes
I1B Te1B C6B C11B . . -112.9(7) yes
I2B Te1B C6B C11B . . 133.7(7) yes
I2B Te1B C6B C11B 2_666 . -53.8(15) ?
S1B Te1B C6B C7B . . 153.4(6) yes
S2B Te1B C6B C7B . . -136.0(6) yes
I1B Te1B C6B C7B . . 62.5(6) yes
I2B Te1B C6B C7B . . -50.9(6) yes
I2B Te1B C6B C7B 2_666 . 121.7(10) ?
C11B C6B C7B C8B . . -1.2(12) ?
Te1B C6B C7B C8B . . -176.7(6) ?
C6B C7B C8B C9B . . 0.6(14) ?
C7B C8B C9B C10B . . 0.2(15) ?
C8B C9B C10B C11B . . -0.4(17) ?
C7B C6B C11B C10B . . 1.0(13) ?
Te1B C6B C11B C10B . . 176.4(7) ?
C9B C10B C11B C6B . . -0.2(16) ?
