#------------------------------------------------------------------------------
#$Date: 2025-03-14 05:12:06 +0200 (Fri, 14 Mar 2025) $
#$Revision: 298435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312786.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_2312786
loop_
_publ_author_name
'Wang, Yan Juan'
'Zhang, Yao'
'Tang, Yuan Yuan'
'Chen, Xiao Gang'
_publ_section_title
;
Halogen-substituted benzylamine crown ether inclusion complexes.
;
_journal_coeditor_code JX3091
_journal_issue 4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229625001986
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C7 H9 I N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety 'C7 H9 I N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum 'C21 H39 I N2 O10 S2'
_chemical_formula_weight 670.56
_chemical_name_common
;
4-Iodobenzylaminium di(methanesulfonyl)amidate--18-crown-6 (1/1)
;
_chemical_name_systematic
'4-Iodobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane--1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 111.3157(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.36861(10)
_cell_length_b 18.69927(11)
_cell_length_c 13.27057(10)
_cell_measurement_reflns_used 38306
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 72.1360
_cell_measurement_theta_min 3.5300
_cell_volume 2859.31(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-DW diffractometer with a HyPix-Arc 150 detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0736
_diffrn_reflns_av_unetI/netI 0.0267
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 53587
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 72.403
_diffrn_reflns_theta_min 4.187
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 10.623
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.35576
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.558
_exptl_crystal_description block
_exptl_crystal_F_000 1376
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.351
_refine_diff_density_min -0.878
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 339
_refine_ls_number_reflns 5556
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.045
_refine_ls_R_factor_all 0.0295
_refine_ls_R_factor_gt 0.0290
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.3920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0807
_refine_ls_wR_factor_ref 0.0811
_reflns_number_gt 5444
_reflns_number_total 5556
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3091sup1.cif
_cod_data_source_block zy-241018-3-100k_auto
_cod_original_cell_volume 2859.30(4)
_cod_database_code 2312786
_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_hkl_file
;
0 0 1 61.9813 14.5652 45
0 0 -1 94.1214 16.0060 45
0 0 -1 40.8501 51.4727 23
0 0 1 70.7355 46.3884 5
0 0 1 168.590 25.8161 7
0 0 -1 68.6347 47.0592 5
0 0 1 40.1505 19.3296 33
0 0 -1 91.4862 79.9215 20
0 0 -2 41338.3 1330.13 45
0 0 2 42868.3 1370.07 41
0 0 -2 43973.3 1504.47 23
0 0 -2 39054.4 1547.87 20
0 0 -3 109.566 114.220 25
0 0 -3 146.933 129.106 2
0 0 -3 286.725 151.477 24
0 0 -3 140.889 139.333 23
0 0 -3 564.992 155.948 9
0 0 -3 128.007 155.414 22
0 0 -3-35.3612 138.950 21
0 0 -3 86.3230 201.017 20
0 0 3 7.26823 59.0300 41
0 0 -3 46.2496 77.7266 14
0 0 -3 230.013 207.846 27
0 0 -3 81.0230 49.6572 46
0 0 3 54.6438 37.9803 44
0 0 -3 21.3130 32.1189 45
0 0 -4 107964. 3968.22 27
0 0 -4 115770. 3629.31 15
0 0 -4 116892. 3795.89 25
0 0 -4 113213. 3894.33 24
0 0 -4 97191.1 3746.42 2
0 0 -4 115175. 3821.98 9
0 0 -4 89417.4 3892.57 20
0 0 -4 113928. 3567.35 29
0 0 -4 113678. 3604.38 46
0 0 -4 115254. 3566.66 45
0 0 -4 117047. 3521.98 32
0 0 -4 114255. 3893.24 23
0 0 4 122000. 3655.05 41
0 0 -5 67.2348 44.8097 45
0 0 -5 50.4896 58.7017 46
0 0 -5 75.8937 191.366 20
0 0 5 116.412 75.4633 41
0 0 -5 116.984 190.536 27
0 0 -5 280.052 157.728 2
0 0 -5 190.889 174.559 24
0 0 -5 142.824 166.468 23
0 0 -5 227.502 144.555 9
0 0 -5 28.3450 97.2461 14
0 0 -5 78.3612 68.9468 15
0 0 -6 4254.29 401.057 9
0 0 -6 2465.19 406.312 20
0 0 -6 2739.64 392.119 24
0 0 -6 2434.91 363.665 23
0 0 -6 4426.96 347.432 14
0 0 -6 2724.13 230.586 15
0 0 -6 3419.96 458.490 27
0 0 6 3639.33 264.521 41
0 0 6 3505.58 239.695 42
0 0 -6 2718.87 334.027 2
0 0 -6 2856.43 230.134 46
0 0 -7 155.526 159.448 9
0 0 -7 52.3040 176.753 27
0 0 7 143.495 85.1854 41
0 0 -7 134.996 168.465 24
0 0 -7 70.9844 71.0330 46
0 0 -8 163458. 5225.37 9
0 0 -8 134576. 5356.05 27
0 0 -9 94.4152 198.341 1
0 0 9 166.458 107.659 34
0 0 -9 18.0888 187.981 18
0 0 -9 390.981 273.749 26
0 0 -10 1211.63 332.563 1
0 0 10 1940.91 252.429 11
0 0 -10 1645.58 398.405 26
0 0 10 1686.36 248.007 34
0 0 -10 1781.62 334.001 18
0 0 11-13.7777 95.1975 34
0 0 -11-62.5080 218.542 18
0 0 -11 93.2696 173.479 19
0 0 -11 82.8176 190.743 1
0 0 -11 100.601 216.063 26
0 0 -12 15612.4 1124.29 19
0 0 -12 15595.0 1132.87 26
0 0 -12 15877.1 1081.25 1
0 0 -12 16680.6 994.347 18
0 0 -13-22.7780 135.313 26
0 0 -13 44.5901 178.847 1
0 0 -13-24.6095 154.552 19
0 0 -13-114.232 175.944 18
0 0 -14 6356.87 554.302 19
0 0 14 5953.15 385.420 43
0 0 -14 6614.07 541.677 1
0 0 14 6959.18 449.136 40
0 0 -15-19.8099 102.907 1
0 -1 0 26.1764 10.6651 41
0 -1 0 15.4890 17.4909 7
0 1 0 28.8804 19.2100 7
0 1 -1 22560.1 678.353 16
0 1 1 18018.2 651.836 41
0 1 -1 22062.7 648.684 7
0 1 1 16115.3 638.070 33
0 -1 -1 18207.5 643.734 33
0 1 -1 22237.0 732.999 23
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0 1 -2 10404.7 397.990 16
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0 1 -2 9322.04 343.311 7
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0 1 -2 9823.60 453.583 3
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0 -1 -2 7804.17 339.023 33
0 1 -3 9641.32 372.345 29
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0 -1 -3 8144.16 343.954 45
0 -1 -3 11033.8 450.492 14
0 -1 -3 8684.18 496.585 24
0 1 -3 8581.95 451.376 25
0 1 -3 10312.5 591.073 22
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0 1 -3 8480.68 469.083 2
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15 -1 -7 17686.1 778.777 14
15 1 -7 17420.1 775.265 14
15 1 -6 43155.6 1539.46 14
15 -1 -6 40246.8 1523.67 14
15 -1 -5 2154.10 228.738 14
15 1 -5 2389.96 238.106 14
15 -1 -4 636.558 131.070 14
15 1 -4 780.300 143.811 14
-15 1 4 495.336 179.094 9
15 -2 -8 3132.66 260.411 14
15 -2 -7 2113.02 223.001 14
15 2 -7 2055.95 216.508 14
15 2 -6 15983.7 718.652 14
15 -2 -6 15272.1 709.714 14
15 2 -5 11007.5 551.025 14
15 -2 -5 9966.01 528.489 14
-15 2 4 15370.9 950.884 9
15 2 -4 20261.9 808.062 14
15 -3 -7 39336.3 1439.33 14
15 3 -6 226.678 100.933 14
15 -3 -6 206.034 95.0564 14
15 3 -5 1903.04 202.936 14
-15 3 5 1298.63 283.806 9
-15 3 4 1991.03 317.219 9
-15 4 5 6555.97 569.745 9
0 0 0 0.00 0.00 0
TITL zy-241018-3-100k_auto in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 12.368607 18.699265 13.270574 90.0000 111.3157 90.0000
ZERR 32.00 0.000096 0.000107 0.000100 0.0000 0.0009 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O S I
UNIT 32.00 32.00 32.00 32.00 32.00 32.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 18327
_shelx_res_file
;
TITL zy-241018-3-100k_auto_a.res in P2(1)/n
zy-241018-3-100k_auto.res
created by SHELXL-2018/3 at 09:03:27 on 10-Mar-2025
REM Old TITL zy-241018-3-100k_auto in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.064, Rweak 0.005, Alpha 0.036
REM 1.349 for 193 systematic absences, Orientation as input
REM Formula found by SHELXT: C9 N1 N1 S2 I
CELL 1.54184 12.368607 18.699265 13.270574 90 111.3157 90
ZERR 4 0.000096 0.000107 0.0001 0 0.0009 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H I N O S
UNIT 84 156 4 8 40 8
L.S. 4
PLAN 8
TEMP -173
CONF
HTAB N1 O1
HTAB N1 O3
HTAB N1 O5
BOND
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.056500 1.361700
FVAR 2.56625
I1 3 0.026175 0.403475 0.378107 11.00000 0.01374 0.01970 =
0.01849 0.00116 0.00583 0.00179
N1 4 0.619044 0.322968 0.613277 11.00000 0.01061 0.01302 =
0.01301 -0.00079 0.00646 -0.00061
H1C 2 0.685269 0.327094 0.633309 11.00000 0.00917
H1D 2 0.598072 0.279268 0.595648 11.00000 0.01205
H1E 2 0.594437 0.340029 0.663559 11.00000 0.02277
C13 1 0.574054 0.366296 0.511790 11.00000 0.01598 0.02072 =
0.01740 0.00602 0.01004 0.00297
AFIX 23
H13A 2 0.593158 0.342010 0.454082 11.00000 -1.20000
H13B 2 0.612291 0.413707 0.524558 11.00000 -1.20000
AFIX 0
C14 1 0.444268 0.376038 0.475402 11.00000 0.01440 0.01599 =
0.01353 0.00487 0.00748 0.00132
C15 1 0.399907 0.431151 0.520250 11.00000 0.01631 0.01434 =
0.01164 0.00158 0.00484 -0.00090
AFIX 43
H15 2 0.451586 0.462891 0.571090 11.00000 -1.20000
AFIX 0
C16 1 0.280932 0.439866 0.491080 11.00000 0.01777 0.01378 =
0.01200 0.00102 0.00721 0.00211
AFIX 43
H16 2 0.251192 0.478010 0.520615 11.00000 -1.20000
AFIX 0
C17 1 0.205578 0.392400 0.418349 11.00000 0.01064 0.01835 =
0.01243 0.00445 0.00303 0.00195
C18 1 0.248025 0.338188 0.371453 11.00000 0.01758 0.01827 =
0.01780 -0.00291 0.00481 -0.00054
AFIX 43
H18 2 0.196161 0.306596 0.320487 11.00000 -1.20000
AFIX 0
C19 1 0.367820 0.330624 0.400049 11.00000 0.02033 0.01679 =
0.01866 -0.00058 0.00958 0.00501
AFIX 43
H19 2 0.397330 0.293993 0.367574 11.00000 -1.20000
AFIX 0
S1 6 0.250953 0.504595 0.835810 11.00000 0.01083 0.01169 =
0.01079 0.00107 0.00477 0.00014
S2 6 0.365838 0.603648 0.754155 11.00000 0.01133 0.01278 =
0.00968 0.00133 0.00459 -0.00065
O7 5 0.398223 0.549530 0.692371 11.00000 0.02245 0.02077 =
0.02084 -0.00509 0.01502 -0.00314
O8 5 0.338433 0.673381 0.703905 11.00000 0.02054 0.01770 =
0.01958 0.00798 0.00788 0.00088
O9 5 0.153247 0.506859 0.870785 11.00000 0.01586 0.01673 =
0.01908 0.00113 0.01074 -0.00046
O10 5 0.359845 0.481196 0.916434 11.00000 0.01399 0.01661 =
0.01352 0.00423 0.00253 0.00190
N2 4 0.257477 0.581078 0.785385 11.00000 0.01098 0.01268 =
0.01683 0.00271 0.00708 0.00174
C20 1 0.217323 0.441923 0.729067 11.00000 0.01752 0.01525 =
0.01494 -0.00199 0.00604 -0.00131
AFIX 137
H20A 2 0.283511 0.437267 0.705581 11.00000 -1.50000
H20B 2 0.149234 0.458347 0.668281 11.00000 -1.50000
H20C 2 0.200582 0.395410 0.754161 11.00000 -1.50000
AFIX 0
C21 1 0.485521 0.615704 0.875256 11.00000 0.01423 0.02395 =
0.01512 0.00101 0.00089 -0.00720
AFIX 137
H21A 2 0.551298 0.634383 0.858826 11.00000 -1.50000
H21B 2 0.506864 0.569744 0.912751 11.00000 -1.50000
H21C 2 0.465067 0.649702 0.921648 11.00000 -1.50000
AFIX 0
O1 5 0.855557 0.367174 0.661743 11.00000 0.01189 0.02062 =
0.01386 -0.00485 0.00516 -0.00183
O2 5 0.750426 0.411988 0.808746 11.00000 0.01848 0.01499 =
0.01904 -0.00236 0.01140 -0.00257
O3 5 0.524817 0.364095 0.777617 11.00000 0.02122 0.01472 =
0.01399 -0.00142 0.01050 -0.00226
O4 5 0.459037 0.232538 0.669470 11.00000 0.01506 0.01448 =
0.02275 -0.00416 0.01165 -0.00296
O5 5 0.560734 0.178363 0.530332 11.00000 0.01459 0.01168 =
0.01932 -0.00009 0.00966 -0.00054
O6 5 0.789827 0.233627 0.564637 11.00000 0.01406 0.01810 =
0.01468 -0.00383 0.00783 -0.00243
C1 1 0.916438 0.405008 0.759824 11.00000 0.01436 0.02114 =
0.01663 -0.00497 0.00499 -0.00766
AFIX 23
H1A 2 0.980515 0.433172 0.751618 11.00000 -1.20000
H1B 2 0.950128 0.370687 0.819930 11.00000 -1.20000
AFIX 0
C2 1 0.833190 0.453905 0.784532 11.00000 0.01986 0.01663 =
0.01809 -0.00280 0.00846 -0.00615
AFIX 23
H2A 2 0.875703 0.484791 0.846985 11.00000 -1.20000
H2B 2 0.793612 0.484981 0.721453 11.00000 -1.20000
AFIX 0
C3 1 0.669950 0.454607 0.837360 11.00000 0.02326 0.01623 =
0.01918 -0.00506 0.01077 0.00065
AFIX 23
H3A 2 0.623191 0.484308 0.774983 11.00000 -1.20000
H3B 2 0.712294 0.486809 0.898126 11.00000 -1.20000
AFIX 0
C4 1 0.592554 0.405831 0.869676 11.00000 0.02050 0.02224 =
0.01372 -0.00435 0.00791 0.00086
AFIX 23
H4A 2 0.639813 0.373901 0.928783 11.00000 -1.20000
H4B 2 0.540688 0.434196 0.896147 11.00000 -1.20000
AFIX 0
C5 1 0.456588 0.312450 0.806927 11.00000 0.02106 0.01612 =
0.02217 0.00232 0.01651 0.00195
AFIX 23
H5A 2 0.406103 0.336798 0.839490 11.00000 -1.20000
H5B 2 0.508071 0.279124 0.861275 11.00000 -1.20000
AFIX 0
C6 1 0.383366 0.271485 0.708636 11.00000 0.01521 0.01754 =
0.02562 0.00097 0.01345 0.00062
AFIX 23
H6A 2 0.331400 0.238194 0.727486 11.00000 -1.20000
H6B 2 0.334927 0.304796 0.652310 11.00000 -1.20000
AFIX 0
C7 1 0.398427 0.182049 0.587660 11.00000 0.01643 0.01676 =
0.01887 -0.00147 0.00834 -0.00549
AFIX 23
H7A 2 0.352013 0.207187 0.520103 11.00000 -1.20000
H7B 2 0.345316 0.152940 0.611576 11.00000 -1.20000
AFIX 0
C8 1 0.487525 0.135152 0.568762 11.00000 0.02355 0.01250 =
0.01777 -0.00146 0.01167 -0.00558
AFIX 23
H8A 2 0.534919 0.111081 0.636987 11.00000 -1.20000
H8B 2 0.448659 0.097940 0.514642 11.00000 -1.20000
AFIX 0
C9 1 0.655580 0.137647 0.523720 11.00000 0.01707 0.01308 =
0.01730 -0.00275 0.00585 0.00270
AFIX 23
H9A 2 0.625799 0.096451 0.474553 11.00000 -1.20000
H9B 2 0.702999 0.118984 0.596164 11.00000 -1.20000
AFIX 0
C10 1 0.728848 0.184124 0.482087 11.00000 0.01524 0.01701 =
0.01397 -0.00505 0.00523 0.00198
AFIX 23
H10A 2 0.784526 0.154396 0.462564 11.00000 -1.20000
H10B 2 0.679152 0.210115 0.416648 11.00000 -1.20000
AFIX 0
C11 1 0.862313 0.280740 0.532801 11.00000 0.01422 0.02015 =
0.01627 -0.00067 0.01023 -0.00010
AFIX 23
H11A 2 0.814398 0.313049 0.474593 11.00000 -1.20000
H11B 2 0.914141 0.253023 0.505472 11.00000 -1.20000
AFIX 0
C12 1 0.932447 0.323185 0.630405 11.00000 0.01095 0.02136 =
0.01751 -0.00104 0.00702 0.00024
AFIX 23
H12A 2 0.975502 0.290566 0.690327 11.00000 -1.20000
H12B 2 0.989352 0.353372 0.613424 11.00000 -1.20000
AFIX 0
HKLF 4
REM zy-241018-3-100k_auto_a.res in P2(1)/n
REM wR2 = 0.0812, GooF = S = 1.048, Restrained GooF = 1.048 for all data
REM R1 = 0.0291 for 5444 Fo > 4sig(Fo) and 0.0295 for all 5556 data
REM 339 parameters refined using 0 restraints
END
WGHT 0.0565 1.3920
REM Highest difference peak 1.351, deepest hole -0.878, 1-sigma level 0.092
Q1 1 0.0585 0.4377 0.4432 11.00000 0.05 1.35
Q2 1 0.0571 0.3685 0.4457 11.00000 0.05 1.31
Q3 1 -0.0041 0.4394 0.3115 11.00000 0.05 1.26
Q4 1 -0.0025 0.3681 0.3096 11.00000 0.05 1.24
Q5 1 -0.0383 0.4024 0.3911 11.00000 0.05 0.83
Q6 1 0.1026 0.4030 0.3708 11.00000 0.05 0.78
Q7 1 0.2263 0.4725 0.7759 11.00000 0.05 0.70
Q8 1 0.3351 0.5675 0.6853 11.00000 0.05 0.53
;
_shelx_res_checksum 76937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.02618(2) 0.40347(2) 0.37811(2) 0.01732(7) Uani d 1 . .
N N1 0.61904(17) 0.32297(10) 0.61328(14) 0.0116(3) Uani d 1 . .
H H1C 0.685(2) 0.3271(13) 0.633(2) 0.009(6) Uiso d 1 . .
H H1D 0.598(2) 0.2793(15) 0.596(2) 0.012(6) Uiso d 1 . .
H H1E 0.594(2) 0.3400(15) 0.664(2) 0.023(7) Uiso d 1 . .
C C13 0.57405(18) 0.36630(12) 0.51179(17) 0.0169(4) Uani d 1 . .
H H13A 0.593158 0.342010 0.454082 0.020 Uiso calc 1 . .
H H13B 0.612291 0.413707 0.524558 0.020 Uiso calc 1 . .
C C14 0.44427(19) 0.37604(12) 0.47540(17) 0.0140(4) Uani d 1 . .
C C15 0.39991(18) 0.43115(11) 0.52025(16) 0.0142(4) Uani d 1 . .
H H15 0.451586 0.462891 0.571090 0.017 Uiso calc 1 . .
C C16 0.28093(18) 0.43987(11) 0.49108(16) 0.0140(4) Uani d 1 . .
H H16 0.251192 0.478010 0.520615 0.017 Uiso calc 1 . .
C C17 0.2056(2) 0.39240(12) 0.41835(18) 0.0141(4) Uani d 1 . .
C C18 0.24802(19) 0.33819(12) 0.37145(18) 0.0183(4) Uani d 1 . .
H H18 0.196161 0.306596 0.320487 0.022 Uiso calc 1 . .
C C19 0.36782(19) 0.33062(12) 0.40005(18) 0.0179(4) Uani d 1 . .
H H19 0.397330 0.293993 0.367574 0.021 Uiso calc 1 . .
S S1 0.25095(4) 0.50460(2) 0.83581(4) 0.01087(11) Uani d 1 . .
S S2 0.36584(4) 0.60365(2) 0.75415(4) 0.01105(11) Uani d 1 . .
O O7 0.39822(14) 0.54953(8) 0.69237(12) 0.0194(3) Uani d 1 . .
O O8 0.33843(13) 0.67338(8) 0.70390(12) 0.0191(3) Uani d 1 . .
O O9 0.15325(13) 0.50686(8) 0.87078(12) 0.0160(3) Uani d 1 . .
O O10 0.35984(13) 0.48120(8) 0.91643(12) 0.0154(3) Uani d 1 . .
N N2 0.25748(15) 0.58108(9) 0.78539(14) 0.0129(3) Uani d 1 . .
C C20 0.21732(19) 0.44192(11) 0.72907(17) 0.0159(4) Uani d 1 . .
H H20A 0.283511 0.437267 0.705581 0.024 Uiso calc 1 . .
H H20B 0.149234 0.458347 0.668281 0.024 Uiso calc 1 . .
H H20C 0.200582 0.395410 0.754161 0.024 Uiso calc 1 . .
C C21 0.48552(19) 0.61570(13) 0.87526(17) 0.0190(4) Uani d 1 . .
H H21A 0.551298 0.634383 0.858826 0.029 Uiso calc 1 . .
H H21B 0.506864 0.569744 0.912751 0.029 Uiso calc 1 . .
H H21C 0.465067 0.649702 0.921648 0.029 Uiso calc 1 . .
O O1 0.85556(12) 0.36717(8) 0.66174(11) 0.0153(3) Uani d 1 . .
O O2 0.75043(15) 0.41199(8) 0.80875(14) 0.0162(3) Uani d 1 . .
O O3 0.52482(13) 0.36409(8) 0.77762(12) 0.0155(3) Uani d 1 . .
O O4 0.45904(13) 0.23254(8) 0.66947(12) 0.0161(3) Uani d 1 . .
O O5 0.56073(13) 0.17836(8) 0.53033(12) 0.0142(3) Uani d 1 . .
O O6 0.78983(12) 0.23363(8) 0.56464(12) 0.0149(3) Uani d 1 . .
C C1 0.9164(2) 0.40501(11) 0.75982(19) 0.0176(5) Uani d 1 . .
H H1A 0.980515 0.433172 0.751618 0.021 Uiso calc 1 . .
H H1B 0.950128 0.370687 0.819930 0.021 Uiso calc 1 . .
C C2 0.83319(19) 0.45391(11) 0.78453(18) 0.0178(4) Uani d 1 . .
H H2A 0.875703 0.484791 0.846985 0.021 Uiso calc 1 . .
H H2B 0.793612 0.484981 0.721453 0.021 Uiso calc 1 . .
C C3 0.6700(2) 0.45461(12) 0.83736(18) 0.0187(4) Uani d 1 . .
H H3A 0.623191 0.484308 0.774983 0.022 Uiso calc 1 . .
H H3B 0.712294 0.486809 0.898126 0.022 Uiso calc 1 . .
C C4 0.5926(2) 0.40583(11) 0.86968(19) 0.0183(5) Uani d 1 . .
H H4A 0.639813 0.373901 0.928783 0.022 Uiso calc 1 . .
H H4B 0.540688 0.434196 0.896147 0.022 Uiso calc 1 . .
C C5 0.45659(19) 0.31245(11) 0.80693(18) 0.0174(4) Uani d 1 . .
H H5A 0.406103 0.336798 0.839490 0.021 Uiso calc 1 . .
H H5B 0.508071 0.279124 0.861275 0.021 Uiso calc 1 . .
C C6 0.38337(19) 0.27148(12) 0.70864(19) 0.0178(4) Uani d 1 . .
H H6A 0.331400 0.238194 0.727486 0.021 Uiso calc 1 . .
H H6B 0.334927 0.304796 0.652310 0.021 Uiso calc 1 . .
C C7 0.39843(18) 0.18205(12) 0.58766(17) 0.0168(4) Uani d 1 . .
H H7A 0.352013 0.207187 0.520103 0.020 Uiso calc 1 . .
H H7B 0.345316 0.152940 0.611576 0.020 Uiso calc 1 . .
C C8 0.48752(19) 0.13515(11) 0.56876(17) 0.0168(4) Uani d 1 . .
H H8A 0.534919 0.111081 0.636987 0.020 Uiso calc 1 . .
H H8B 0.448659 0.097940 0.514642 0.020 Uiso calc 1 . .
C C9 0.65558(18) 0.13765(11) 0.52372(17) 0.0159(4) Uani d 1 . .
H H9A 0.625799 0.096451 0.474553 0.019 Uiso calc 1 . .
H H9B 0.702999 0.118984 0.596164 0.019 Uiso calc 1 . .
C C10 0.72885(18) 0.18412(11) 0.48209(16) 0.0154(4) Uani d 1 . .
H H10A 0.784526 0.154396 0.462564 0.019 Uiso calc 1 . .
H H10B 0.679152 0.210115 0.416648 0.019 Uiso calc 1 . .
C C11 0.86231(18) 0.28074(11) 0.53280(17) 0.0156(4) Uani d 1 . .
H H11A 0.814398 0.313049 0.474593 0.019 Uiso calc 1 . .
H H11B 0.914141 0.253023 0.505472 0.019 Uiso calc 1 . .
C C12 0.93245(18) 0.32318(12) 0.63040(17) 0.0161(4) Uani d 1 . .
H H12A 0.975502 0.290566 0.690327 0.019 Uiso calc 1 . .
H H12B 0.989352 0.353372 0.613424 0.019 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.01374(11) 0.01970(11) 0.01849(10) 0.00179(4) 0.00583(7) 0.00116(4)
N1 0.0106(9) 0.0130(9) 0.0130(8) -0.0006(7) 0.0065(7) -0.0008(7)
C13 0.0160(10) 0.0207(10) 0.0174(10) 0.0030(8) 0.0100(8) 0.0060(8)
C14 0.0144(11) 0.0160(11) 0.0135(10) 0.0013(8) 0.0075(8) 0.0049(8)
C15 0.0163(10) 0.0143(10) 0.0116(9) -0.0009(8) 0.0048(8) 0.0016(8)
C16 0.0178(10) 0.0138(9) 0.0120(9) 0.0021(8) 0.0072(8) 0.0010(7)
C17 0.0106(10) 0.0184(10) 0.0124(10) 0.0019(8) 0.0030(8) 0.0044(8)
C18 0.0176(11) 0.0183(10) 0.0178(10) -0.0005(8) 0.0048(8) -0.0029(8)
C19 0.0203(11) 0.0168(10) 0.0187(10) 0.0050(8) 0.0096(9) -0.0006(8)
S1 0.0108(2) 0.0117(2) 0.0108(2) 0.00014(17) 0.00477(18) 0.00107(16)
S2 0.0113(3) 0.0128(2) 0.0097(2) -0.00065(16) 0.0046(2) 0.00133(16)
O7 0.0224(8) 0.0208(8) 0.0208(8) -0.0031(6) 0.0150(7) -0.0051(6)
O8 0.0205(8) 0.0177(8) 0.0196(7) 0.0009(6) 0.0079(6) 0.0080(6)
O9 0.0159(7) 0.0167(7) 0.0191(7) -0.0005(6) 0.0107(6) 0.0011(6)
O10 0.0140(7) 0.0166(7) 0.0135(7) 0.0019(6) 0.0025(6) 0.0042(6)
N2 0.0110(9) 0.0127(8) 0.0168(8) 0.0017(7) 0.0071(7) 0.0027(7)
C20 0.0175(10) 0.0152(10) 0.0149(9) -0.0013(8) 0.0060(8) -0.0020(8)
C21 0.0142(11) 0.0239(11) 0.0151(10) -0.0072(9) 0.0009(8) 0.0010(9)
O1 0.0119(7) 0.0206(8) 0.0139(7) -0.0018(6) 0.0052(6) -0.0049(6)
O2 0.0185(8) 0.0150(7) 0.0190(8) -0.0026(6) 0.0114(7) -0.0024(6)
O3 0.0212(8) 0.0147(7) 0.0140(7) -0.0023(6) 0.0105(6) -0.0014(6)
O4 0.0151(7) 0.0145(7) 0.0227(7) -0.0030(6) 0.0116(6) -0.0042(6)
O5 0.0146(7) 0.0117(7) 0.0193(7) -0.0005(5) 0.0097(6) -0.0001(6)
O6 0.0141(7) 0.0181(7) 0.0147(7) -0.0024(6) 0.0078(6) -0.0038(6)
C1 0.0144(11) 0.0211(12) 0.0166(11) -0.0077(8) 0.0050(9) -0.0050(8)
C2 0.0199(11) 0.0166(10) 0.0181(10) -0.0062(8) 0.0085(8) -0.0028(8)
C3 0.0233(12) 0.0162(10) 0.0192(10) 0.0006(9) 0.0108(9) -0.0051(8)
C4 0.0205(12) 0.0222(12) 0.0137(11) 0.0009(8) 0.0079(9) -0.0043(8)
C5 0.0211(11) 0.0161(10) 0.0222(11) 0.0020(8) 0.0165(9) 0.0023(8)
C6 0.0152(10) 0.0175(10) 0.0256(11) 0.0006(8) 0.0135(9) 0.0010(9)
C7 0.0164(10) 0.0168(10) 0.0189(10) -0.0055(8) 0.0083(8) -0.0015(8)
C8 0.0235(11) 0.0125(9) 0.0178(10) -0.0056(8) 0.0117(9) -0.0015(8)
C9 0.0171(10) 0.0131(10) 0.0173(10) 0.0027(8) 0.0059(8) -0.0027(8)
C10 0.0152(10) 0.0170(10) 0.0140(9) 0.0020(8) 0.0052(8) -0.0050(8)
C11 0.0142(10) 0.0202(10) 0.0163(10) -0.0001(8) 0.0102(8) -0.0007(8)
C12 0.0109(10) 0.0214(11) 0.0175(10) 0.0002(8) 0.0070(8) -0.0010(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
H1C N1 H1D . . 112(2) ?
H1C N1 H1E . . 109(3) ?
H1D N1 H1E . . 113(2) ?
C13 N1 H1C . . 105.0(19) ?
C13 N1 H1D . . 107.0(17) ?
C13 N1 H1E . . 111.4(18) ?
N1 C13 H13A . . 109.4 ?
N1 C13 H13B . . 109.4 ?
N1 C13 C14 . . 110.97(17) ?
H13A C13 H13B . . 108.0 ?
C14 C13 H13A . . 109.4 ?
C14 C13 H13B . . 109.4 ?
C15 C14 C13 . . 119.3(2) ?
C19 C14 C13 . . 121.5(2) ?
C19 C14 C15 . . 119.2(2) ?
C14 C15 H15 . . 119.7 ?
C16 C15 C14 . . 120.53(19) ?
C16 C15 H15 . . 119.7 ?
C15 C16 H16 . . 120.2 ?
C15 C16 C17 . . 119.58(19) ?
C17 C16 H16 . . 120.2 ?
C16 C17 I1 . . 119.62(16) ?
C18 C17 I1 . . 119.72(16) ?
C18 C17 C16 . . 120.7(2) ?
C17 C18 H18 . . 120.4 ?
C17 C18 C19 . . 119.3(2) ?
C19 C18 H18 . . 120.4 ?
C14 C19 C18 . . 120.7(2) ?
C14 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
O9 S1 O10 . . 115.66(9) ?
O9 S1 N2 . . 106.54(9) ?
O9 S1 C20 . . 107.24(10) ?
O10 S1 N2 . . 113.92(9) ?
O10 S1 C20 . . 106.03(9) ?
N2 S1 C20 . . 106.95(10) ?
O7 S2 N2 . . 113.17(9) ?
O7 S2 C21 . . 107.02(11) ?
O8 S2 O7 . . 115.81(9) ?
O8 S2 N2 . . 106.23(9) ?
O8 S2 C21 . . 106.48(10) ?
N2 S2 C21 . . 107.68(10) ?
S1 N2 S2 . . 121.44(11) ?
S1 C20 H20A . . 109.5 ?
S1 C20 H20B . . 109.5 ?
S1 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
S2 C21 H21A . . 109.5 ?
S2 C21 H21B . . 109.5 ?
S2 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C12 O1 C1 . . 111.31(16) ?
C2 O2 C3 . . 112.47(16) ?
C5 O3 C4 . . 110.87(16) ?
C6 O4 C7 . . 112.47(16) ?
C9 O5 C8 . . 111.07(16) ?
C10 O6 C11 . . 112.84(15) ?
O1 C1 H1A . . 109.9 ?
O1 C1 H1B . . 109.9 ?
O1 C1 C2 . . 108.91(18) ?
H1A C1 H1B . . 108.3 ?
C2 C1 H1A . . 109.9 ?
C2 C1 H1B . . 109.9 ?
O2 C2 C1 . . 108.82(17) ?
O2 C2 H2A . . 109.9 ?
O2 C2 H2B . . 109.9 ?
C1 C2 H2A . . 109.9 ?
C1 C2 H2B . . 109.9 ?
H2A C2 H2B . . 108.3 ?
O2 C3 H3A . . 110.0 ?
O2 C3 H3B . . 110.0 ?
O2 C3 C4 . . 108.46(17) ?
H3A C3 H3B . . 108.4 ?
C4 C3 H3A . . 110.0 ?
C4 C3 H3B . . 110.0 ?
O3 C4 C3 . . 108.93(18) ?
O3 C4 H4A . . 109.9 ?
O3 C4 H4B . . 109.9 ?
C3 C4 H4A . . 109.9 ?
C3 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
O3 C5 H5A . . 109.7 ?
O3 C5 H5B . . 109.7 ?
O3 C5 C6 . . 109.80(17) ?
H5A C5 H5B . . 108.2 ?
C6 C5 H5A . . 109.7 ?
C6 C5 H5B . . 109.7 ?
O4 C6 C5 . . 108.01(17) ?
O4 C6 H6A . . 110.1 ?
O4 C6 H6B . . 110.1 ?
C5 C6 H6A . . 110.1 ?
C5 C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
O4 C7 H7A . . 110.2 ?
O4 C7 H7B . . 110.2 ?
O4 C7 C8 . . 107.41(16) ?
H7A C7 H7B . . 108.5 ?
C8 C7 H7A . . 110.2 ?
C8 C7 H7B . . 110.2 ?
O5 C8 C7 . . 109.06(17) ?
O5 C8 H8A . . 109.9 ?
O5 C8 H8B . . 109.9 ?
C7 C8 H8A . . 109.9 ?
C7 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
O5 C9 H9A . . 109.8 ?
O5 C9 H9B . . 109.8 ?
O5 C9 C10 . . 109.51(17) ?
H9A C9 H9B . . 108.2 ?
C10 C9 H9A . . 109.8 ?
C10 C9 H9B . . 109.8 ?
O6 C10 C9 . . 108.41(16) ?
O6 C10 H10A . . 110.0 ?
O6 C10 H10B . . 110.0 ?
C9 C10 H10A . . 110.0 ?
C9 C10 H10B . . 110.0 ?
H10A C10 H10B . . 108.4 ?
O6 C11 H11A . . 110.2 ?
O6 C11 H11B . . 110.2 ?
O6 C11 C12 . . 107.46(16) ?
H11A C11 H11B . . 108.5 ?
C12 C11 H11A . . 110.2 ?
C12 C11 H11B . . 110.2 ?
O1 C12 C11 . . 108.62(16) ?
O1 C12 H12A . . 110.0 ?
O1 C12 H12B . . 110.0 ?
C11 C12 H12A . . 110.0 ?
C11 C12 H12B . . 110.0 ?
H12A C12 H12B . . 108.3 ?
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
I1 C17 . 2.095(2) ?
N1 H1C . 0.77(3) ?
N1 H1D . 0.86(3) ?
N1 H1E . 0.89(3) ?
N1 C13 . 1.495(3) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.510(3) ?
C14 C15 . 1.398(3) ?
C14 C19 . 1.388(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.388(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.391(3) ?
C17 C18 . 1.389(3) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.397(3) ?
C19 H19 . 0.9500 ?
S1 O9 . 1.4441(15) ?
S1 O10 . 1.4500(15) ?
S1 N2 . 1.5934(18) ?
S1 C20 . 1.768(2) ?
S2 O7 . 1.4476(15) ?
S2 O8 . 1.4476(15) ?
S2 N2 . 1.5969(18) ?
S2 C21 . 1.759(2) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
O1 C1 . 1.431(3) ?
O1 C12 . 1.429(2) ?
O2 C2 . 1.416(3) ?
O2 C3 . 1.430(3) ?
O3 C4 . 1.435(3) ?
O3 C5 . 1.426(2) ?
O4 C6 . 1.425(3) ?
O4 C7 . 1.428(2) ?
O5 C8 . 1.438(2) ?
O5 C9 . 1.428(2) ?
O6 C10 . 1.423(2) ?
O6 C11 . 1.426(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.500(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.494(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.500(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.499(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.499(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.498(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
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
N1 H1C O1 . 0.77(3) 2.14(3) 2.879(2) 163(2) yes
N1 H1D O5 . 0.86(3) 2.06(3) 2.910(2) 169(2) yes
N1 H1E O3 . 0.89(3) 2.05(3) 2.925(2) 171(3) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
I1 C17 C18 C19 . . . . -179.06(16) ?
N1 C13 C14 C15 . . . . 84.1(2) ?
N1 C13 C14 C19 . . . . -94.6(2) ?
C13 C14 C15 C16 . . . . -177.79(18) ?
C13 C14 C19 C18 . . . . 176.7(2) ?
C14 C15 C16 C17 . . . . 1.3(3) ?
C15 C14 C19 C18 . . . . -1.9(3) ?
C15 C16 C17 I1 . . . . 178.02(15) ?
C15 C16 C17 C18 . . . . -2.6(3) ?
C16 C17 C18 C19 . . . . 1.5(3) ?
C17 C18 C19 C14 . . . . 0.8(3) ?
C19 C14 C15 C16 . . . . 0.9(3) ?
O7 S2 N2 S1 . . . . 47.68(16) ?
O8 S2 N2 S1 . . . . 175.84(12) ?
O9 S1 N2 S2 . . . . 170.45(12) ?
O10 S1 N2 S2 . . . . 41.70(16) ?
C20 S1 N2 S2 . . . . -75.11(15) ?
C21 S2 N2 S1 . . . . -70.39(15) ?
O1 C1 C2 O2 . . . . 66.5(2) ?
O2 C3 C4 O3 . . . . -64.6(2) ?
O3 C5 C6 O4 . . . . 64.1(2) ?
O4 C7 C8 O5 . . . . -62.0(2) ?
O5 C9 C10 O6 . . . . 71.6(2) ?
O6 C11 C12 O1 . . . . -64.9(2) ?
C1 O1 C12 C11 . . . . 175.44(17) ?
C2 O2 C3 C4 . . . . -175.62(18) ?
C3 O2 C2 C1 . . . . 177.79(17) ?
C4 O3 C5 C6 . . . . 177.87(17) ?
C5 O3 C4 C3 . . . . 175.12(17) ?
C6 O4 C7 C8 . . . . -169.15(17) ?
C7 O4 C6 C5 . . . . 169.67(17) ?
C8 O5 C9 C10 . . . . 179.26(16) ?
C9 O5 C8 C7 . . . . 172.91(16) ?
C10 O6 C11 C12 . . . . -172.82(16) ?
C11 O6 C10 C9 . . . . -179.86(16) ?
C12 O1 C1 C2 . . . . 176.15(17) ?
_cod_database_fobs_code 2312786