#------------------------------------------------------------------------------
#$Date: 2022-06-07 03:27:39 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061577.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_7061577
loop_
_publ_author_name
'Tripathi, Abhishek'
'Deka, Rajesh'
'Butcher, Ray J.'
'Turner, David R.'
'Deacon, Glen B.'
'Singh, Harkesh B.'
_publ_section_title
;
 Exploring the reactivity of L-tellurocystine, Te-protected
 tellurocysteine conjugates and diorganodiselenides towards hydrogen
 peroxide: synthesis and molecular structure analysis
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10550
_journal_page_last               10559
_journal_paper_doi               10.1039/D2NJ00997H
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H6 Br3 N O2 Te, 2(H2 O)'
_chemical_formula_sum            'C3 H10 Br3 N O4 Te'
_chemical_formula_weight         491.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.85996(15)
_cell_length_b                   9.5789(3)
_cell_length_c                   20.0889(5)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      32.1010
_cell_measurement_theta_min      3.6120
_cell_volume                     1127.63(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  38.00   0.50    1.00    --    7.87  53.00  74.00   86
  2  ω    -25.00  56.00   0.50    1.00    --   -8.65  67.00-104.00  162
  3  ω    -17.00  24.00   0.50    1.00    --   -8.65 -99.00 -90.00   82
  4  ω    -72.00   0.00   0.50    1.00    --   -8.65 -57.00 150.00  144
  5  ω    -21.00  21.00   0.50    1.00    --   -8.65 -99.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775417000
_diffrn_orient_matrix_UB_12      0.0082720000
_diffrn_orient_matrix_UB_13      0.0268276000
_diffrn_orient_matrix_UB_21      -0.0033150000
_diffrn_orient_matrix_UB_22      -0.0734655000
_diffrn_orient_matrix_UB_23      0.0043316000
_diffrn_orient_matrix_UB_31      0.0929101000
_diffrn_orient_matrix_UB_32      0.0042880000
_diffrn_orient_matrix_UB_33      0.0225295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.852
_diffrn_reflns_theta_min         3.622
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 1158 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.785
_reflns_number_gt                3014
_reflns_number_total             3186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00997h2.cif
_cod_data_source_block           at-te-3br
_cod_original_cell_volume        1127.62(5)
_cod_database_code               7061577
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOTeBr
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.351
_shelx_estimated_absorpt_t_min   0.177
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 H3A-H3B
 1.34 with sigma of 0.04
 H4A-H4B
 1.34 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_res_file
;
TITL at-te-3br_a.res in P2(1)2(1)2(1)
    at-te-3br.res
    created by SHELXL-2018/3 at 08:51:42 on 02-Feb-2021
REM Old TITL AT-Te-3Br in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.034, Rweak 0.022, Alpha 0.003
REM <I/s> 1.029 for 18 systematic absences, Orientation as input
REM Flack x = 0.015 ( 0.006 ) from 889 Parsons' quotients
REM Formula found by SHELXT: C1 O2 O2 Br3 Te
CELL 0.71073 5.859959 9.578852 20.088878 90 90 90
ZERR 4 0.000148 0.000259 0.0005 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Br N O Te
UNIT 12 40 12 4 16 4
DFIX 0.85 O3 H3a O3 H3b
DFIX 0.85 O4 H4a O4 H4b
DANG 1.34 H3a H3b
DANG 1.34 H4a H4b

L.S. 19
PLAN  6
SIZE 0.2 0.1 0.1
CONF
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\AT-Te-3Br.hkl">
REM </olex2.extras>

WGHT    0.017400
EXTI    0.002186
FVAR       0.70789
TE1   6    0.099678    0.333838    0.329562    11.00000    0.00878    0.00666 =
         0.00866   -0.00153    0.00121   -0.00098
BR1   3    0.002509    0.475357    0.216616    11.00000    0.01410    0.01282 =
         0.01200    0.00152   -0.00230    0.00048
BR2   3    0.488098    0.246470    0.274559    11.00000    0.01216    0.01299 =
         0.01611   -0.00305    0.00408    0.00153
BR3   3    0.220041    0.213132    0.443207    11.00000    0.01957    0.01527 =
         0.01096    0.00313   -0.00063   -0.00141
O1    5   -0.162152    0.440476    0.383740    11.00000    0.00822    0.01233 =
         0.01829   -0.00636    0.00354   -0.00105
O3    5    0.509682    0.934640    0.376819    11.00000    0.01871    0.01975 =
         0.01541    0.00536    0.00109    0.00238
H3A   2    0.452651    1.014243    0.378370    11.00000   -1.50000
H3B   2    0.553076    0.926323    0.337333    11.00000   -1.50000
O4    5    0.861858    0.932134    0.466702    11.00000    0.01857    0.01199 =
         0.01497   -0.00185   -0.00453    0.00047
H4A   2    0.915682    1.013751    0.468337    11.00000   -1.50000
H4B   2    0.762455    0.939260    0.437019    11.00000   -1.50000
N1    4    0.200109    0.730874    0.425386    11.00000    0.01134    0.00910 =
         0.01167   -0.00341    0.00052   -0.00249
AFIX 137
H1A   2    0.260677    0.686915    0.460189    11.00000   -1.50000
H1B   2    0.088258    0.786680    0.439176    11.00000   -1.50000
H1C   2    0.307181    0.781491    0.405268    11.00000   -1.50000
AFIX   0
O2    5   -0.223801    0.626393    0.447846    11.00000    0.01741    0.02129 =
         0.02679   -0.01328    0.01210   -0.00446
C1    1    0.284590    0.517121    0.359706    11.00000    0.00923    0.01236 =
         0.00935   -0.00017    0.00082   -0.00297
AFIX  23
H1D   2    0.380530    0.496653    0.397825    11.00000   -1.20000
H1E   2    0.380479    0.550315    0.323670    11.00000   -1.20000
AFIX   0
C3    1   -0.109078    0.561717    0.407694    11.00000    0.01129    0.01211 =
         0.01291   -0.00266    0.00071    0.00049
C2    1    0.106603    0.626182    0.377660    11.00000    0.01112    0.00754 =
         0.01083   -0.00446   -0.00033   -0.00440
AFIX  13
H2    2    0.063228    0.675408    0.336810    11.00000   -1.20000
AFIX   0
HKLF 4




REM  at-te-3br_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0433, GooF = S = 1.004, Restrained GooF = 1.003 for all data
REM R1 = 0.0222 for 3014 Fo > 4sig(Fo) and 0.0245 for all 3186 data
REM 123 parameters refined using 6 restraints

END

WGHT      0.0174      0.0000

REM Highest difference peak  0.952,  deepest hole -1.038,  1-sigma level  0.146
Q1    1   0.0961  0.2137  0.3312  11.00000  0.05    0.95
Q2    1   0.1003  0.1605  0.4664  11.00000  0.05    0.79
Q3    1   0.2222  0.2777  0.3300  11.00000  0.05    0.71
Q4    1   0.4829  0.3206  0.2407  11.00000  0.05    0.69
Q5    1   0.1113  0.5276  0.2361  11.00000  0.05    0.68
Q6    1  -0.0319  0.2815  0.3455  11.00000  0.05    0.66
;
_shelx_res_checksum              79606
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.744
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.09968(5) 0.33384(3) 0.32956(2) 0.00803(8) Uani 1 1 d . . . . .
Br1 Br 0.00251(8) 0.47536(5) 0.21662(2) 0.01297(10) Uani 1 1 d . . . . .
Br2 Br 0.48810(8) 0.24647(5) 0.27456(2) 0.01375(11) Uani 1 1 d . . . . .
Br3 Br 0.22004(8) 0.21313(5) 0.44321(2) 0.01527(12) Uani 1 1 d . . . . .
O1 O -0.1622(5) 0.4405(4) 0.38374(16) 0.0129(7) Uani 1 1 d . . . . .
O3 O 0.5097(6) 0.9346(4) 0.37682(16) 0.0180(7) Uani 1 1 d D . . . .
H3A H 0.453(10) 1.014(4) 0.378(3) 0.027 Uiso 1 1 d D U . . .
H3B H 0.553(9) 0.926(6) 0.3373(15) 0.027 Uiso 1 1 d D U . . .
O4 O 0.8619(6) 0.9321(4) 0.46670(16) 0.0152(7) Uani 1 1 d D . . . .
H4A H 0.916(9) 1.014(4) 0.468(3) 0.023 Uiso 1 1 d D U . . .
H4B H 0.762(8) 0.939(6) 0.437(2) 0.023 Uiso 1 1 d D U . . .
N1 N 0.2001(7) 0.7309(4) 0.42539(18) 0.0107(8) Uani 1 1 d . . . . .
H1A H 0.260677 0.686915 0.460189 0.016 Uiso 1 1 calc R U . . .
H1B H 0.088258 0.786680 0.439176 0.016 Uiso 1 1 calc R U . . .
H1C H 0.307181 0.781491 0.405268 0.016 Uiso 1 1 calc R U . . .
O2 O -0.2238(6) 0.6264(4) 0.44785(18) 0.0218(8) Uani 1 1 d . . . . .
C1 C 0.2846(7) 0.5171(5) 0.3597(2) 0.0103(9) Uani 1 1 d . . . . .
H1D H 0.380530 0.496653 0.397825 0.012 Uiso 1 1 calc R U . . .
H1E H 0.380479 0.550315 0.323670 0.012 Uiso 1 1 calc R U . . .
C3 C -0.1091(8) 0.5617(5) 0.4077(2) 0.0121(9) Uani 1 1 d . . . . .
C2 C 0.1066(8) 0.6262(5) 0.3777(2) 0.0098(8) Uani 1 1 d . . . . .
H2 H 0.063228 0.675408 0.336810 0.012 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.00878(13) 0.00666(14) 0.00866(12) -0.00153(10) 0.00121(9) -0.00098(12)
Br1 0.0141(2) 0.0128(2) 0.0120(2) 0.00152(16) -0.00230(16) 0.0005(2)
Br2 0.0122(2) 0.0130(2) 0.0161(2) -0.00305(16) 0.00408(16) 0.0015(2)
Br3 0.0196(2) 0.0153(3) 0.0110(2) 0.00313(18) -0.00063(15) -0.0014(2)
O1 0.0082(16) 0.0123(19) 0.0183(16) -0.0064(13) 0.0035(11) -0.0011(13)
O3 0.0187(17) 0.020(2) 0.0154(16) 0.0054(14) 0.0011(13) 0.0024(17)
O4 0.019(2) 0.0120(19) 0.0150(16) -0.0018(13) -0.0045(12) 0.0005(15)
N1 0.0113(18) 0.009(2) 0.0117(17) -0.0034(14) 0.0005(14) -0.0025(17)
O2 0.0174(18) 0.021(2) 0.0268(19) -0.0133(15) 0.0121(14) -0.0045(16)
C1 0.009(2) 0.012(2) 0.0093(19) -0.0002(17) 0.0008(15) -0.003(2)
C3 0.011(2) 0.012(2) 0.013(2) -0.0027(17) 0.0007(16) 0.000(2)
C2 0.0111(19) 0.008(2) 0.0108(19) -0.0045(15) -0.0003(16) -0.0044(19)
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Te1 Br1 89.391(16) . . ?
Br3 Te1 Br1 174.94(2) . . ?
Br3 Te1 Br2 89.592(17) . . ?
O1 Te1 Br1 92.09(9) . . ?
O1 Te1 Br2 166.62(9) . . ?
O1 Te1 Br3 87.77(9) . . ?
O1 Te1 C1 80.12(15) . . ?
C1 Te1 Br1 86.16(12) . . ?
C1 Te1 Br2 86.72(12) . . ?
C1 Te1 Br3 88.83(12) . . ?
C3 O1 Te1 116.4(3) . . ?
H3A O3 H3B 104(4) . . ?
H4A O4 H4B 102(4) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
Te1 C1 H1D 110.4 . . ?
Te1 C1 H1E 110.4 . . ?
H1D C1 H1E 108.6 . . ?
C2 C1 Te1 106.4(3) . . ?
C2 C1 H1D 110.4 . . ?
C2 C1 H1E 110.4 . . ?
O1 C3 C2 114.4(4) . . ?
O2 C3 O1 124.7(5) . . ?
O2 C3 C2 120.7(4) . . ?
N1 C2 C1 111.3(4) . . ?
N1 C2 C3 108.7(3) . . ?
N1 C2 H2 108.1 . . ?
C1 C2 C3 112.5(4) . . ?
C1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Br1 2.7037(5) . ?
Te1 Br2 2.6650(5) . ?
Te1 Br3 2.6545(5) . ?
Te1 O1 2.141(3) . ?
Te1 C1 2.150(5) . ?
O1 C3 1.295(6) . ?
O3 H3A 0.83(2) . ?
O3 H3B 0.84(2) . ?
O4 H4A 0.84(2) . ?
O4 H4B 0.84(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.492(5) . ?
O2 C3 1.219(6) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.520(7) . ?
C3 C2 1.531(7) . ?
C2 H2 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 O1 C3 O2 -168.2(4) . . . . ?
Te1 O1 C3 C2 16.0(5) . . . . ?
Te1 C1 C2 N1 155.4(3) . . . . ?
Te1 C1 C2 C3 33.1(4) . . . . ?
O1 C3 C2 N1 -157.6(4) . . . . ?
O1 C3 C2 C1 -33.9(5) . . . . ?
O2 C3 C2 N1 26.5(6) . . . . ?
O2 C3 C2 C1 150.2(4) . . . . ?
