#------------------------------------------------------------------------------
#$Date: 2024-05-11 04:50:57 +0300 (Sat, 11 May 2024) $
#$Revision: 291816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023121.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_2023121
loop_
_publ_author_name
'Podrezova, Alexandra G.'
'Nikitina, Eugeniya V.'
'Grigoriev, Mikhail S.'
'Akkurt, Mehmet'
'Hasanov, Khudayar I.'
'Sadikhov, Nurlana D.'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
(Z)-4-oxo-4-{phenyl[(thiophen-2-yl)methyl]amino}but-2-enoic acid
;
_journal_coeditor_code JY2046
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024003967
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C15 H13 N O3 S'
_chemical_formula_moiety 'C15 H13 N O3 S'
_chemical_formula_sum 'C15 H13 N O3 S'
_chemical_formula_weight 287.32
_chemical_name_systematic
;
(Z)-4-Oxo-4-{phenyl[(thiophen-2-yl)methyl]amino}but-2-enoic acid
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 108.455(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.8042(8)
_cell_length_b 9.4258(8)
_cell_length_c 15.4065(13)
_cell_measurement_reflns_used 4604
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 28.98
_cell_measurement_theta_min 2.79
_cell_volume 1350.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX4 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0426
_diffrn_reflns_av_unetI/netI 0.0367
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 21582
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.232
_diffrn_reflns_theta_min 2.950
_exptl_absorpt_coefficient_mu 0.246
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.9399
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.413
_exptl_crystal_description bulk
_exptl_crystal_F_000 600
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.340
_exptl_crystal_size_min 0.200
_refine_diff_density_max 0.346
_refine_diff_density_min -0.342
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.026
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 192
_refine_ls_number_reflns 4012
_refine_ls_number_restraints 12
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0536
_refine_ls_R_factor_gt 0.0378
_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/[\s^2^(Fo^2^)+(0.0437P)^2^+0.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0890
_refine_ls_wR_factor_ref 0.0974
_reflns_number_gt 3177
_reflns_number_total 4012
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2046.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023121
_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_min 0.908
_shelx_estimated_absorpt_t_max 0.952
_shelx_hkl_file
;
1 0 0 0.05811 0.33464 1
1 0 0 -0.3310 0.42083 6
1 0 0 -0.2237 0.20666 7
1 0 0 0.11651 0.40585 12
-1 0 0 -0.0770 0.36872 2
2 0 0 5797.57 150.176 12
2 0 0 5945.23 150.533 6
-2 0 0 5926.34 150.591 2
2 0 0 5980.05 149.664 7
-2 0 0 6012.36 151.519 11
2 0 0 6068.41 150.017 1
2 0 0 5981.53 150.501 1
3 0 0 4230.84 110.555 1
-3 0 0 4185.04 111.213 11
3 0 0 4265.08 110.531 12
-3 0 0 4286.17 111.245 2
3 0 0 4386.29 110.331 1
3 0 0 4295.66 109.825 7
4 0 0 136.392 7.81782 7
-4 0 0 133.722 8.70386 2
4 0 0 142.955 8.41267 12
4 0 0 135.702 8.23048 1
-4 0 0 137.627 8.59255 11
4 0 0 125.557 7.72928 1
-5 0 0 37.0539 5.66902 11
5 0 0 30.3504 5.26900 1
-5 0 0 56.2410 7.50624 2
5 0 0 39.6033 5.59096 7
5 0 0 36.3884 5.50221 12
-6 0 0 826.926 31.7480 11
6 0 0 876.988 29.8110 7
6 0 0 893.274 31.3066 1
6 0 0 856.231 30.6627 12
-6 0 0 820.190 31.6133 2
7 0 0 5.74381 4.33823 1
7 0 0 -2.0961 3.32691 7
7 0 0 4.05338 2.53824 10
-7 0 0 1.27813 3.72906 11
-7 0 0 -3.3669 3.65739 2
8 0 0 378.958 20.6867 1
-8 0 0 393.395 21.7763 11
8 0 0 375.892 19.2532 7
8 0 0 380.059 14.9033 10
-8 0 0 372.209 21.6874 2
9 0 0 204.814 14.6246 7
-9 0 0 205.732 16.7508 2
-9 0 0 201.948 18.8256 11
9 0 0 173.642 9.55167 10
9 0 0 206.347 16.0378 1
10 0 0 25.1853 7.61209 1
10 0 0 14.3772 6.61963 7
-10 0 0 13.0822 7.81834 2
-10 0 0 33.2598 9.68319 11
-11 0 0 364.682 24.8425 11
-11 0 0 281.707 22.0576 2
11 0 0 328.171 22.8198 1
11 0 0 290.245 19.8943 7
-12 0 0 322.929 25.7634 11
-12 0 0 291.134 23.3725 2
12 0 0 287.724 21.0379 7
12 0 0 275.779 25.6701 1
13 0 0 42.7554 12.0527 1
-13 0 0 15.1025 8.91805 11
-13 0 0 47.3843 13.4188 2
0 -1 0 0.05251 0.51872 8
0 -1 0 -0.1602 0.30233 1
0 1 0 -0.1055 0.31243 4
0 1 0 0.32454 0.42069 13
-1 -1 0 1091.24 29.0197 1
-1 -1 0 1053.91 29.2186 8
2 -1 0 270.141 8.56538 9
-2 -1 0 262.554 9.89979 2
2 -1 0 280.499 9.64337 1
-2 -1 0 266.080 10.0841 1
2 -1 0 282.985 9.39184 12
2 -1 0 278.753 10.0905 7
-2 -1 0 269.220 10.2656 6
-2 -1 0 276.610 10.7202 8
2 -1 0 266.196 9.69885 6
2 -1 0 270.619 9.63344 1
-2 -1 0 270.643 9.99378 11
2 1 0 266.749 9.09570 7
-2 1 0 262.070 10.7094 2
2 1 0 258.386 7.94483 10
2 1 0 258.368 9.90582 1
2 1 0 274.618 8.44274 9
-3 -1 0 146.258 8.20792 6
-3 -1 0 147.239 7.74735 11
3 -1 0 147.690 7.70445 7
3 -1 0 145.049 7.26796 1
3 -1 0 150.699 7.59367 1
3 -1 0 143.037 5.41475 9
3 -1 0 135.053 7.02486 12
-3 -1 0 151.205 7.96684 2
3 1 0 149.412 5.37097 10
-3 1 0 135.515 8.22553 2
3 1 0 151.245 7.56557 1
3 1 0 147.519 7.06299 7
4 -1 0 732.500 20.3625 9
4 -1 0 747.353 24.2407 12
-4 -1 0 717.060 24.9924 2
4 -1 0 739.740 24.5723 1
4 -1 0 754.562 24.3160 1
-4 -1 0 757.610 25.5869 11
4 -1 0 707.918 24.3322 7
-4 1 0 736.069 26.1041 2
4 1 0 753.828 23.7068 7
4 1 0 751.344 25.2264 12
4 1 0 773.895 20.9231 10
-5 -1 0 261.845 13.6931 2
5 -1 0 261.751 12.8126 12
5 -1 0 265.930 13.1837 7
-5 -1 0 282.550 14.3424 11
5 -1 0 292.476 13.8416 1
5 1 0 269.160 12.4545 7
-5 1 0 267.844 14.4831 2
5 1 0 289.087 9.80590 10
5 1 0 261.574 13.7502 12
-6 -1 0 98.0664 10.3738 2
6 -1 0 85.3754 9.05441 7
6 -1 0 88.6860 8.99403 12
6 -1 0 99.0247 9.96623 1
-6 -1 0 94.4567 9.90245 11
6 1 0 103.720 8.08383 7
6 1 0 74.8199 9.03826 12
-6 1 0 88.7089 10.2936 2
6 1 0 90.7318 5.26829 10
-7 -1 0 -2.7575 3.93842 2
7 -1 0 11.3484 4.58802 1
-7 -1 0 6.81265 3.87816 11
7 -1 0 11.4613 5.10129 7
7 1 0 -1.4134 3.28746 7
-7 1 0 12.5730 5.91137 2
7 1 0 4.29431 2.33663 10
-8 -1 0 465.347 23.8345 2
-8 -1 0 499.596 24.9838 11
8 -1 0 454.301 23.1848 1
8 -1 0 488.321 22.8711 7
-8 1 0 471.457 25.0526 2
8 1 0 468.218 15.9903 10
8 1 0 484.107 21.6246 7
-9 -1 0 90.9327 12.4760 11
-9 -1 0 76.7018 11.7652 2
9 -1 0 104.387 12.6409 7
9 -1 0 90.9339 12.2868 1
9 1 0 94.8359 15.2071 1
9 1 0 97.4931 11.3479 7
-9 1 0 109.422 14.6838 2
-10 -1 0 86.3567 13.3869 2
10 -1 0 65.8555 11.1503 7
-10 -1 0 56.2457 10.7052 11
10 -1 0 70.4452 11.7768 1
10 1 0 65.9735 10.0070 7
10 1 0 66.4714 11.8604 1
-10 1 0 78.5102 13.2554 2
11 -1 0 73.0395 12.9991 1
11 -1 0 46.3340 10.4745 7
-11 -1 0 57.7503 12.4839 2
-11 -1 0 54.3672 11.7602 11
11 1 0 33.5188 9.92798 1
11 1 0 54.3997 10.2747 7
-11 1 0 53.0677 12.0907 2
-12 -1 0 56.8181 13.6100 11
12 -1 0 58.3299 12.7732 1
-12 -1 0 54.2990 13.5436 2
12 -1 0 51.6433 12.2711 7
-12 1 0 43.3983 14.5794 11
12 1 0 69.6880 14.2916 1
-12 1 0 55.4505 14.1351 2
-13 -1 0 5.83422 9.48167 11
13 -1 0 22.0828 10.1606 1
-13 -1 0 2.07885 8.17140 2
-13 1 0 15.2256 8.69355 2
13 1 0 15.7786 9.80772 1
-13 1 0 6.00979 9.48513 11
0 -2 0 285.849 9.69284 1
0 -2 0 274.482 10.4650 8
0 2 0 252.497 9.66547 4
0 2 0 271.048 10.0723 13
-1 -2 0 1258.42 33.2108 11
1 -2 0 1267.46 34.4508 1
-1 -2 0 1292.80 35.8521 8
-1 -2 0 1257.85 35.0809 1
1 -2 0 1230.21 34.3555 1
1 -2 0 1266.46 34.9172 9
1 -2 0 1255.25 32.4328 6
1 2 0 1286.33 34.9075 9
1 2 0 1268.10 34.8643 4
1 2 0 1287.19 35.0420 1
-1 2 0 1301.72 35.2491 7
-1 2 0 1240.68 35.2276 13
-1 2 0 1268.98 35.6106 4
2 -2 0 525.210 16.6977 9
2 -2 0 549.872 15.4571 12
-2 -2 0 517.979 18.3636 8
-2 -2 0 555.030 16.9280 11
-2 -2 0 431.183 17.3886 1
2 -2 0 540.685 17.9959 7
2 -2 0 540.252 17.0394 1
2 -2 0 575.348 17.2520 1
2 -2 0 543.730 16.2036 6
2 2 0 568.322 16.8924 9
2 2 0 545.848 17.8605 1
-2 2 0 539.051 18.1433 13
3 -2 0 36.9189 4.92851 7
-3 -2 0 34.0263 4.13056 11
3 -2 0 43.9553 4.46728 6
3 -2 0 42.4345 3.87692 12
3 -2 0 41.9870 4.42092 1
3 -2 0 34.8464 4.19895 1
3 -2 0 38.3383 3.71732 9
-3 2 0 29.3335 4.76129 2
3 2 0 34.7150 2.70900 10
3 2 0 43.5517 3.46316 9
4 -2 0 325.008 13.4413 1
4 -2 0 313.700 14.1408 7
4 -2 0 312.078 11.2128 9
-4 -2 0 325.843 14.0316 11
4 -2 0 310.188 12.6546 12
4 -2 0 308.714 13.4861 1
-4 2 0 319.534 15.4490 2
4 2 0 319.874 10.2599 10
5 -2 0 216.613 11.5918 1
5 -2 0 196.064 11.2801 7
5 -2 0 206.793 8.27788 9
5 -2 0 210.954 10.6603 12
-5 -2 0 187.760 11.5177 11
-5 -2 0 184.870 11.2819 2
5 2 0 199.055 10.1582 7
5 2 0 199.699 7.47156 10
-5 2 0 185.291 12.7942 2
6 -2 0 154.946 10.1982 12
6 -2 0 145.082 11.0971 7
-6 -2 0 160.189 11.7788 2
-6 -2 0 176.397 12.0563 11
6 -2 0 168.999 11.2975 1
-6 2 0 159.068 12.5865 2
6 2 0 150.517 9.70923 7
6 2 0 172.905 6.90669 10
-7 -2 0 57.8132 9.22179 2
7 -2 0 55.0890 8.43721 1
7 -2 0 59.0566 8.20165 12
-7 -2 0 77.0244 10.2788 11
7 -2 0 70.6519 9.33259 7
-7 2 0 62.4836 10.2688 2
7 2 0 67.6652 4.38516 10
7 2 0 65.1916 7.94626 7
8 -2 0 94.7349 11.2375 7
-8 -2 0 107.894 12.8328 2
8 -2 0 107.644 12.1285 1
-8 -2 0 89.3656 11.5598 11
8 2 0 93.2685 10.1794 7
8 2 0 86.6285 4.88498 10
-8 2 0 101.054 13.4478 2
9 -2 0 18.9061 6.72518 1
-9 -2 0 0.98792 4.87273 2
-9 -2 0 21.9550 6.51555 11
9 -2 0 19.3680 7.13371 7
9 2 0 15.7957 5.31675 7
-9 2 0 31.1236 9.19666 2
-10 -2 0 9.45029 6.76915 2
10 -2 0 1.32120 5.12341 1
-10 -2 0 13.8794 8.06583 11
10 -2 0 11.7492 6.91983 7
10 2 0 -0.7988 4.55056 7
-10 2 0 -0.1928 6.90850 2
11 -2 0 1.14310 7.64154 7
-11 -2 0 10.1667 7.75061 11
11 -2 0 -1.1705 6.22541 1
-11 -2 0 7.42481 7.77739 2
-11 2 0 -7.7345 6.31489 2
-12 -2 0 2.04318 8.40390 11
12 -2 0 15.0027 8.63746 1
12 -2 0 2.81969 8.05872 7
-12 2 0 8.35540 9.15708 2
13 -2 0 41.6942 12.9682 7
0 -3 0 2.30741 1.78674 1
0 3 0 -0.4946 1.92157 4
0 3 0 -2.9830 1.98059 13
-1 -3 0 1823.30 46.1376 11
-1 -3 0 1748.01 49.2906 1
1 -3 0 1783.20 48.6622 1
1 -3 0 1782.11 44.7401 6
1 -3 0 1797.04 44.9198 5
1 -3 0 1822.79 48.7489 1
1 -3 0 1771.39 49.3586 9
-1 3 0 1743.32 49.8656 4
1 3 0 1774.71 49.0513 4
-1 3 0 1746.19 49.6677 13
2 -3 0 848.301 22.1223 12
2 -3 0 852.846 23.3307 6
2 -3 0 828.142 25.6868 1
2 -3 0 820.280 25.8961 9
-2 -3 0 844.961 24.3903 11
2 -3 0 843.795 25.6095 1
-2 3 0 807.616 26.8351 13
2 3 0 858.765 26.3776 4
3 -3 0 2597.10 69.7281 6
3 -3 0 2621.39 68.4561 12
-3 -3 0 2607.04 70.8708 11
3 -3 0 2681.25 71.0540 9
3 -3 0 2629.22 71.4522 1
3 -3 0 2719.14 71.4343 1
3 -3 0 2657.47 73.1292 7
-3 3 0 2657.67 79.0555 2
-3 3 0 2665.27 73.2466 13
3 3 0 2647.55 72.4592 4
4 -3 0 7.92433 2.31190 12
4 -3 0 4.93112 2.15915 1
4 -3 0 8.20481 2.67041 9
-4 -3 0 9.02686 3.02176 11
4 -3 0 4.15950 3.38093 7
4 -3 0 7.12883 3.19512 1
-4 3 0 9.94410 4.33293 2
5 -3 0 12.8733 1.26549 3
5 -3 0 7.09776 2.50971 9
5 -3 0 14.3297 4.84422 7
5 -3 0 16.8207 4.45931 1
5 -3 0 12.0271 1.25107 3
-5 -3 0 10.1927 3.71408 11
5 -3 0 8.69193 3.14767 12
-5 3 0 13.8418 4.91863 2
-6 -3 0 23.3844 5.54253 11
6 -3 0 25.6900 5.69086 1
6 -3 0 24.7456 6.16779 7
6 -3 0 24.6916 4.62711 12
6 -3 0 22.9048 3.76397 9
-6 3 0 36.4262 8.18939 2
6 3 0 18.0181 2.70974 10
7 -3 0 137.788 13.4592 7
7 -3 0 119.645 7.09872 9
7 -3 0 113.966 9.25719 12
-7 -3 0 116.123 12.0470 11
7 -3 0 108.395 11.2960 1
-7 3 0 122.252 14.1295 2
8 -3 0 153.024 14.8652 7
8 -3 0 166.221 15.1998 1
-8 -3 0 149.554 15.1306 11
-8 3 0 198.271 19.0137 2
9 -3 0 -0.5686 5.49825 7
9 -3 0 1.57808 4.77049 1
-9 -3 0 -6.2852 4.30144 11
-9 3 0 9.37480 7.33024 2
-10 -3 0 10.2332 5.53789 11
10 -3 0 -6.9425 5.37333 7
10 -3 0 -0.5269 5.31948 1
-10 3 0 -3.1266 6.56972 2
11 -3 0 6.43876 6.50379 1
11 -3 0 -0.6014 6.10088 7
-11 -3 0 -13.834 5.22167 11
-11 3 0 0.00571 7.97653 2
12 -3 0 5.11594 7.52079 1
-12 -3 0 8.71648 8.97219 11
12 -3 0 -1.1382 7.84271 7
-12 3 0 17.2116 11.0669 2
0 4 0 487.668 18.3341 4
0 4 0 483.958 18.7584 13
1 -4 0 1.46400 1.82747 9
1 -4 0 4.13689 1.10686 5
1 -4 0 2.26097 1.87558 1
1 -4 0 -0.1347 1.81819 1
-1 4 0 3.09413 2.88736 4
1 4 0 1.37605 2.22560 4
-1 4 0 1.72495 2.22775 13
2 -4 0 233.643 7.76336 6
2 -4 0 240.437 11.6386 9
-2 -4 0 225.246 8.98093 11
2 -4 0 225.631 10.7907 1
2 -4 0 239.308 11.1613 1
-2 4 0 211.675 11.6071 13
2 4 0 244.918 11.6049 4
-3 -4 0 210.664 9.75638 11
3 -4 0 228.343 8.93268 6
3 -4 0 209.297 7.33900 12
3 -4 0 204.945 10.8916 1
3 -4 0 219.470 11.1128 9
-3 4 0 212.770 11.9445 13
3 4 0 206.264 11.2875 4
4 -4 0 9.69600 2.29640 12
4 -4 0 9.08083 3.06176 9
4 -4 0 12.9418 4.82943 7
4 -4 0 6.30822 3.35538 1
-4 -4 0 7.32525 2.76357 11
-4 4 0 10.9860 4.59399 13
4 4 0 6.12230 3.60995 4
-4 4 0 11.9687 4.48260 2
-5 -4 0 200.570 11.8337 11
5 -4 0 232.270 14.2230 7
5 -4 0 203.518 10.7851 9
5 -4 0 210.826 12.3573 1
5 -4 0 212.020 10.0696 12
-5 4 0 183.152 14.2843 2
6 -4 0 1458.63 49.1726 7
6 -4 0 1515.58 37.8399 3
6 -4 0 1459.41 37.7777 3
6 -4 0 1470.88 47.7076 1
6 -4 0 1523.56 44.5250 12
6 -4 0 1478.05 43.9621 9
-6 -4 0 1478.89 47.8908 11
-6 4 0 1486.29 52.1136 2
7 -4 0 -3.3397 3.86506 1
7 -4 0 3.27970 2.92794 9
7 -4 0 0.74884 4.60646 7
-7 -4 0 -0.5982 3.91059 11
7 -4 0 -0.1777 3.06218 12
-7 4 0 3.20867 5.91327 2
8 -4 0 123.811 13.8902 7
8 -4 0 118.537 8.01598 9
-8 -4 0 126.815 13.7552 11
8 -4 0 120.175 13.2123 1
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-5 -2 21 107.930 17.9586 6
5 -2 -21 79.5893 14.8195 3
-5 -2 21 73.7793 10.8200 1
-5 2 21 79.4221 12.6275 1
4 -2 -21 7.30523 9.74469 3
-4 -2 21 13.4917 8.79668 6
-4 -2 21 9.87793 5.42306 1
-4 2 21 7.84534 6.74299 1
-3 -2 21 0.89104 7.90675 6
-3 2 21 12.4278 6.16281 1
-2 -2 21 140.211 19.9662 6
-2 2 21 106.998 13.3421 1
-2 2 21 149.531 21.5302 6
6 -3 -21 3.81208 7.72758 3
-6 -3 21 -3.2239 7.26566 6
-5 -3 21 1.30163 4.99270 1
-5 -3 21 -6.4897 7.43757 6
5 -3 -21 12.4725 8.92309 3
-5 3 21 -7.5382 5.20048 1
4 -3 -21 11.9600 8.30317 3
-4 -3 21 13.7816 9.60593 6
-4 3 21 23.2066 7.99872 1
-3 -3 21 13.8104 9.45766 6
-3 3 21 8.60139 6.41768 1
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 63034
_shelx_res_file
;
TITL N-7 in P2(1)/c
shelx.res
created by SHELXL-2019/3 at 16:17:54 on 18-Feb-2024
CELL 0.71073 9.8042 9.4258 15.4065 90.000 108.455 90.000
ZERR 4.00 0.0008 0.0008 0.0013 0.000 0.003 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H N O S
UNIT 60 52 4 12 4
MERG 2
OMIT 1 0 0
OMIT 0 1 1
OMIT 0 0 2
FLAT S1 C6 C7 C8 C9 S1A C6A C7A C8A C9A
SADI C6 C7 C6A C7A
SADI C7 C8 C7A C8A
SADI C8 C9 C8A C9A
SADI C9 S1 C9A S1A
SADI S1 C6 S1A C6A
EXYZ C6 C6A
EADP C6 C6A
EADP C7 C7A
EXYZ C8 C9A
EXYZ C9 C8A
EADP C8 C9A
EADP C9 C8A
EADP S1 S1A
FMAP 2
PLAN 5
SIZE 0.200 0.340 0.400
ACTA
BOND
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.043700 0.439200
FVAR 0.73365 0.94657
C1 1 1.275900 0.143053 0.003551 11.00000 0.01769 0.01978 =
0.01595 -0.00249 0.00379 -0.00099
C2 1 1.155199 0.201280 -0.074162 11.00000 0.01927 0.01892 =
0.01364 0.00154 0.00659 -0.00079
AFIX 43
H2 2 1.180897 0.219090 -0.127661 11.00000 -1.20000
AFIX 0
C3 1 1.018394 0.233309 -0.083483 11.00000 0.01785 0.01848 =
0.01123 0.00127 0.00470 0.00026
AFIX 43
H3 2 0.964652 0.274345 -0.140347 11.00000 -1.20000
AFIX 0
C4 1 0.939680 0.213001 -0.016414 11.00000 0.01764 0.01374 =
0.01335 -0.00220 0.00543 -0.00278
C5 1 0.722535 0.246160 0.025269 11.00000 0.01754 0.02334 =
0.01680 -0.00214 0.00986 -0.00400
AFIX 23
H5A 2 0.748802 0.153057 0.055723 11.00000 -1.20000
H5B 2 0.619115 0.242997 -0.010667 11.00000 -1.20000
PART 1
AFIX 0
C6 1 0.746038 0.359138 0.096880 21.00000 0.01724 0.01877 =
0.01241 0.00177 0.00625 -0.00133
C7 1 0.646722 0.446902 0.114312 21.00000 0.01910 0.02853 =
0.01987 0.00659 0.00523 0.00107
AFIX 43
H7 2 0.548211 0.447362 0.078155 21.00000 -1.20000
AFIX 0
C8 1 0.702847 0.536460 0.190349 21.00000 0.03981 0.01980 =
0.02662 0.00136 0.02227 0.00296
AFIX 43
H8 2 0.647063 0.602554 0.211255 21.00000 -1.20000
AFIX 0
C9 1 0.845808 0.517095 0.230086 21.00000 0.03835 0.02237 =
0.01580 -0.00372 0.01198 -0.00669
AFIX 43
H9 2 0.902561 0.568587 0.281969 21.00000 -1.20000
AFIX 0
S1 5 0.912392 0.388948 0.175910 21.00000 0.01743 0.02530 =
0.01436 -0.00162 0.00317 -0.00051
PART 2
C6A 1 0.746038 0.359138 0.096880 -21.00000 0.01724 0.01877 =
0.01241 0.00177 0.00625 -0.00133
C7A 1 0.865941 0.409152 0.168493 -21.00000 0.01910 0.02853 =
0.01987 0.00659 0.00523 0.00107
AFIX 43
H7A 2 0.959121 0.372099 0.176104 -21.00000 -1.20000
AFIX 0
C8A 1 0.845808 0.517095 0.230086 -21.00000 0.03835 0.02237 =
0.01580 -0.00372 0.01198 -0.00669
AFIX 43
H8A 2 0.912101 0.560641 0.282056 -21.00000 -1.20000
AFIX 0
C9A 1 0.702847 0.536460 0.190349 -21.00000 0.03981 0.01980 =
0.02662 0.00136 0.02227 0.00296
AFIX 43
H9A 2 0.654641 0.604979 0.215253 -21.00000 -1.20000
AFIX 0
S1A 5 0.614694 0.449346 0.104638 -21.00000 0.01743 0.02530 =
0.01436 -0.00162 0.00317 -0.00051
PART 0
C10 1 0.743767 0.356438 -0.117378 11.00000 0.01241 0.01876 =
0.01312 -0.00198 0.00514 0.00038
C11 1 0.762365 0.501776 -0.111125 11.00000 0.02561 0.02018 =
0.01791 -0.00306 0.00461 -0.00354
AFIX 43
H11 2 0.815581 0.544184 -0.054609 11.00000 -1.20000
AFIX 0
C12 1 0.702619 0.585693 -0.188178 11.00000 0.03403 0.02079 =
0.02874 0.00444 0.00903 0.00094
AFIX 43
H12 2 0.714737 0.685746 -0.184435 11.00000 -1.20000
AFIX 0
C13 1 0.625231 0.522686 -0.270552 11.00000 0.02233 0.03831 =
0.01945 0.00741 0.00771 0.01118
AFIX 43
H13 2 0.585703 0.579641 -0.323445 11.00000 -1.20000
AFIX 0
C14 1 0.605604 0.377552 -0.275769 11.00000 0.01762 0.03849 =
0.01543 -0.00717 0.00109 0.00706
AFIX 43
H14 2 0.551520 0.335301 -0.332142 11.00000 -1.20000
AFIX 0
C15 1 0.664477 0.292478 -0.199013 11.00000 0.01680 0.02276 =
0.01920 -0.00771 0.00196 0.00203
AFIX 43
H15 2 0.650653 0.192624 -0.202446 11.00000 -1.20000
AFIX 0
N1 3 0.807051 0.269052 -0.037755 11.00000 0.01469 0.01852 =
0.01329 -0.00173 0.00591 -0.00232
O1 4 1.248691 0.085233 0.074690 11.00000 0.01925 0.02843 =
0.01587 0.00472 0.00329 0.00199
H1 2 1.152735 0.099709 0.070673 11.00000 0.06454
O2 4 1.396968 0.149950 -0.000313 11.00000 0.01523 0.04720 =
0.02486 0.00334 0.00465 0.00126
O3 4 0.991282 0.145700 0.056627 11.00000 0.02292 0.02306 =
0.01549 0.00451 0.00798 0.00279
HKLF 4
REM N-7 in P2(1)/c
REM wR2 = 0.0974, GooF = S = 1.026, Restrained GooF = 1.040 for all data
REM R1 = 0.0378 for 3177 Fo > 4sig(Fo) and 0.0536 for all 4012 data
REM 192 parameters refined using 12 restraints
END
WGHT 0.0437 0.4392
REM Highest difference peak 0.346, deepest hole -0.342, 1-sigma level 0.057
Q1 1 0.6972 0.3251 -0.1577 11.00000 0.05 0.35
Q2 1 0.8759 0.4489 0.2145 11.00000 0.05 0.32
Q3 1 0.9813 0.2238 -0.0503 11.00000 0.05 0.32
Q4 1 1.2011 0.1627 -0.0343 11.00000 0.05 0.31
Q5 1 0.6729 0.5417 -0.2295 11.00000 0.05 0.31
;
_shelx_res_checksum 9002
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C C1 1.27590(14) 0.14305(14) 0.00355(9) 0.0182(3) Uani d 1 . .
C C2 1.15520(14) 0.20128(14) -0.07416(8) 0.0170(3) Uani d 1 . .
H H2 1.180897 0.219090 -0.127661 0.020 Uiso calc 1 . .
C C3 1.01839(14) 0.23331(14) -0.08348(8) 0.0158(2) Uani d 1 . .
H H3 0.964652 0.274345 -0.140347 0.019 Uiso calc 1 . .
C C4 0.93968(14) 0.21300(13) -0.01641(8) 0.0148(2) Uani d 1 . .
C C5 0.72253(14) 0.24616(15) 0.02527(9) 0.0182(3) Uani d 1 . .
H H5A 0.748802 0.153057 0.055723 0.022 Uiso calc 1 A 1
H H5B 0.619115 0.242997 -0.010667 0.022 Uiso calc 1 A 1
C C6 0.74604(14) 0.35914(14) 0.09688(8) 0.0158(2) Uani d 0.9466(17) B 1
C C7 0.6467(2) 0.4469(3) 0.11431(18) 0.0227(5) Uani d 0.9466(17) B 1
H H7 0.548211 0.447362 0.078155 0.027 Uiso calc 0.9466(17) B 1
C C8 0.70285(18) 0.53646(15) 0.19035(10) 0.0260(3) Uani d 0.9466(17) B 1
H H8 0.647063 0.602554 0.211255 0.031 Uiso calc 0.9466(17) B 1
C C9 0.84581(17) 0.51709(16) 0.23009(9) 0.0247(3) Uani d 0.9466(17) B 1
H H9 0.902561 0.568587 0.281969 0.030 Uiso calc 0.9466(17) B 1
S S1 0.91239(4) 0.38895(4) 0.17591(2) 0.01947(12) Uani d 0.9466(17) B 1
C C6A 0.74604(14) 0.35914(14) 0.09688(8) 0.0158(2) Uani d 0.0534(17) B 2
C C7A 0.866(2) 0.409(3) 0.1685(14) 0.0227(5) Uani d 0.0534(17) B 2
H H7A 0.959121 0.372099 0.176104 0.027 Uiso calc 0.0534(17) B 2
C C8A 0.84581(17) 0.51709(16) 0.23009(9) 0.0247(3) Uani d 0.0534(17) B 2
H H8A 0.912101 0.560641 0.282056 0.030 Uiso calc 0.0534(17) B 2
C C9A 0.70285(18) 0.53646(15) 0.19035(10) 0.0260(3) Uani d 0.0534(17) B 2
H H9A 0.654641 0.604979 0.215253 0.031 Uiso calc 0.0534(17) B 2
S S1A 0.6147(12) 0.4493(16) 0.1046(9) 0.01947(12) Uani d 0.0534(17) B 2
C C10 0.74377(13) 0.35644(14) -0.11738(8) 0.0145(2) Uani d 1 . .
C C11 0.76237(15) 0.50178(15) -0.11112(9) 0.0218(3) Uani d 1 . .
H H11 0.815581 0.544184 -0.054609 0.026 Uiso calc 1 . .
C C12 0.70262(17) 0.58569(16) -0.18818(11) 0.0281(3) Uani d 1 . .
H H12 0.714737 0.685746 -0.184435 0.034 Uiso calc 1 . .
C C13 0.62523(15) 0.52269(17) -0.27055(10) 0.0264(3) Uani d 1 . .
H H13 0.585703 0.579641 -0.323445 0.032 Uiso calc 1 . .
C C14 0.60560(15) 0.37755(17) -0.27577(9) 0.0248(3) Uani d 1 . .
H H14 0.551520 0.335301 -0.332142 0.030 Uiso calc 1 . .
C C15 0.66448(14) 0.29248(16) -0.19901(9) 0.0205(3) Uani d 1 . .
H H15 0.650653 0.192624 -0.202446 0.025 Uiso calc 1 . .
N N1 0.80705(11) 0.26905(12) -0.03776(7) 0.0152(2) Uani d 1 . .
O O1 1.24869(11) 0.08523(11) 0.07469(6) 0.0217(2) Uani d 1 . .
H H1 1.153(3) 0.100(2) 0.0707(15) 0.065(7) Uiso d 1 . .
O O2 1.39697(11) 0.14995(13) -0.00031(7) 0.0295(3) Uani d 1 . .
O O3 0.99128(10) 0.14570(10) 0.05663(6) 0.0200(2) Uani d 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
C1 0.0177(6) 0.0198(6) 0.0159(6) -0.0010(5) 0.0038(5) -0.0025(5)
C2 0.0193(6) 0.0189(6) 0.0136(6) -0.0008(5) 0.0066(5) 0.0015(5)
C3 0.0178(6) 0.0185(6) 0.0112(5) 0.0003(5) 0.0047(5) 0.0013(4)
C4 0.0176(6) 0.0137(6) 0.0134(5) -0.0028(5) 0.0054(5) -0.0022(4)
C5 0.0175(6) 0.0233(7) 0.0168(6) -0.0040(5) 0.0099(5) -0.0021(5)
C6 0.0172(6) 0.0188(6) 0.0124(5) -0.0013(5) 0.0062(5) 0.0018(4)
C7 0.0191(11) 0.0285(9) 0.0199(10) 0.0011(9) 0.0052(9) 0.0066(7)
C8 0.0398(9) 0.0198(7) 0.0266(7) 0.0030(6) 0.0223(7) 0.0014(5)
C9 0.0383(8) 0.0224(7) 0.0158(6) -0.0067(6) 0.0120(6) -0.0037(5)
S1 0.01743(19) 0.0253(2) 0.01436(17) -0.00051(14) 0.00317(13) -0.00162(13)
C6A 0.0172(6) 0.0188(6) 0.0124(5) -0.0013(5) 0.0062(5) 0.0018(4)
C7A 0.0191(11) 0.0285(9) 0.0199(10) 0.0011(9) 0.0052(9) 0.0066(7)
C8A 0.0383(8) 0.0224(7) 0.0158(6) -0.0067(6) 0.0120(6) -0.0037(5)
C9A 0.0398(9) 0.0198(7) 0.0266(7) 0.0030(6) 0.0223(7) 0.0014(5)
S1A 0.01743(19) 0.0253(2) 0.01436(17) -0.00051(14) 0.00317(13) -0.00162(13)
C10 0.0124(5) 0.0188(6) 0.0131(5) 0.0004(4) 0.0051(4) -0.0020(4)
C11 0.0256(7) 0.0202(7) 0.0179(6) -0.0035(5) 0.0046(5) -0.0031(5)
C12 0.0340(8) 0.0208(7) 0.0287(8) 0.0009(6) 0.0090(6) 0.0044(6)
C13 0.0223(7) 0.0383(9) 0.0194(7) 0.0112(6) 0.0077(5) 0.0074(6)
C14 0.0176(6) 0.0385(9) 0.0154(6) 0.0071(6) 0.0011(5) -0.0072(6)
C15 0.0168(6) 0.0228(7) 0.0192(6) 0.0020(5) 0.0020(5) -0.0077(5)
N1 0.0147(5) 0.0185(5) 0.0133(5) -0.0023(4) 0.0059(4) -0.0017(4)
O1 0.0193(5) 0.0284(5) 0.0159(4) 0.0020(4) 0.0033(4) 0.0047(4)
O2 0.0152(5) 0.0472(7) 0.0249(5) 0.0013(5) 0.0047(4) 0.0033(5)
O3 0.0229(5) 0.0231(5) 0.0155(4) 0.0028(4) 0.0080(4) 0.0045(3)
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 121.40(12) ?
O2 C1 C2 . . 118.76(12) ?
O1 C1 C2 . . 119.85(12) ?
C3 C2 C1 . . 132.93(12) ?
C3 C2 H2 . . 113.5 ?
C1 C2 H2 . . 113.5 ?
C2 C3 C4 . . 128.36(12) ?
C2 C3 H3 . . 115.8 ?
C4 C3 H3 . . 115.8 ?
O3 C4 N1 . . 120.25(11) ?
O3 C4 C3 . . 122.70(12) ?
N1 C4 C3 . . 117.04(11) ?
N1 C5 C6 . . 113.11(10) ?
N1 C5 C6A . . 113.11(10) ?
N1 C5 H5A . . 109.0 ?
C6 C5 H5A . . 109.0 ?
N1 C5 H5B . . 109.0 ?
C6 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C7 C6 C5 . . 128.44(15) ?
C7 C6 S1 . . 109.66(13) ?
C5 C6 S1 . . 121.83(10) ?
C6 C7 C8 . . 114.29(17) ?
C6 C7 H7 . . 122.9 ?
C8 C7 H7 . . 122.9 ?
C9 C8 C7 . . 111.84(15) ?
C9 C8 H8 . . 124.1 ?
C7 C8 H8 . . 124.1 ?
C8 C9 S1 . . 112.04(11) ?
C8 C9 H9 . . 124.0 ?
S1 C9 H9 . . 124.0 ?
C9 S1 C6 . . 92.17(7) ?
C7A C6A C5 . . 135.0(9) ?
C7A C6A S1A . . 104.9(9) ?
C5 C6A S1A . . 120.0(4) ?
C6A C7A C8A . . 119.6(16) ?
C6A C7A H7A . . 120.2 ?
C8A C7A H7A . . 120.2 ?
C9A C8A C7A . . 97.8(8) ?
C9A C8A H8A . . 131.1 ?
C7A C8A H8A . . 131.1 ?
C8A C9A S1A . . 121.9(4) ?
C8A C9A H9A . . 119.1 ?
S1A C9A H9A . . 119.1 ?
C9A S1A C6A . . 95.8(6) ?
C11 C10 C15 . . 121.14(12) ?
C11 C10 N1 . . 119.64(11) ?
C15 C10 N1 . . 119.22(12) ?
C10 C11 C12 . . 119.57(13) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C13 C12 C11 . . 119.80(14) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C14 C13 C12 . . 120.18(13) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.54(13) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C10 C15 C14 . . 118.76(13) ?
C10 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
C4 N1 C10 . . 123.64(10) ?
C4 N1 C5 . . 118.81(11) ?
C10 N1 C5 . . 117.49(10) ?
C1 O1 H1 . . 110.4(14) ?
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
C1 O2 . 1.2089(16) ?
C1 O1 . 1.3246(16) ?
C1 C2 . 1.4960(18) ?
C2 C3 . 1.3375(18) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.4848(17) ?
C3 H3 . 0.9500 ?
C4 O3 . 1.2507(15) ?
C4 N1 . 1.3444(16) ?
C5 N1 . 1.4783(16) ?
C5 C6 . 1.4978(18) ?
C5 C6A . 1.4978(18) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.368(3) ?
C6 S1 . 1.7217(13) ?
C7 C8 . 1.407(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.353(2) ?
C8 H8 . 0.9500 ?
C9 S1 . 1.7108(15) ?
C9 H9 . 0.9500 ?
C6A C7A . 1.414(17) ?
C6A S1A . 1.579(12) ?
C7A C8A . 1.447(18) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.353(2) ?
C8A H8A . 0.9500 ?
C9A S1A . 1.563(12) ?
C9A H9A . 0.9500 ?
C10 C11 . 1.3813(19) ?
C10 C15 . 1.3895(17) ?
C10 N1 . 1.4444(16) ?
C11 C12 . 1.392(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.389(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.380(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.394(2) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
O1 H1 . 0.93(3) ?
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
O1 H1 O3 . 0.93(3) 1.59(3) 2.5153(15) 172(2) yes
C5 H5B O2 1_455 0.99 2.40 3.2201(19) 140 yes
C9 H9 O3 2_755 0.95 2.48 3.3904(16) 160 no
C14 H14 O2 4_465 0.95 2.56 3.4261(17) 152 no
C15 H15 Cg2 4_554 0.95 3.00 3.504(6) 115 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 C3 . . . . -165.63(15) ?
O1 C1 C2 C3 . . . . 14.4(2) ?
C1 C2 C3 C4 . . . . -3.2(2) ?
C2 C3 C4 O3 . . . . -8.5(2) ?
C2 C3 C4 N1 . . . . 172.40(13) ?
N1 C5 C6 C7 . . . . 121.71(19) ?
N1 C5 C6 S1 . . . . -61.84(14) ?
C5 C6 C7 C8 . . . . 176.46(15) ?
S1 C6 C7 C8 . . . . -0.3(2) ?
C6 C7 C8 C9 . . . . 0.6(3) ?
C7 C8 C9 S1 . . . . -0.54(19) ?
C8 C9 S1 C6 . . . . 0.30(12) ?
C7 C6 S1 C9 . . . . 0.02(15) ?
C5 C6 S1 C9 . . . . -177.02(11) ?
N1 C5 C6A C7A . . . . -61.1(16) ?
N1 C5 C6A S1A . . . . 121.4(7) ?
C5 C6A C7A C8A . . . . -175.6(8) ?
S1A C6A C7A C8A . . . . 2(2) ?
C6A C7A C8A C9A . . . . -2(2) ?
C7A C8A C9A S1A . . . . 0.9(13) ?
C8A C9A S1A C6A . . . . 0.2(10) ?
C7A C6A S1A C9A . . . . -1.3(15) ?
C5 C6A S1A C9A . . . . 176.9(3) ?
C15 C10 C11 C12 . . . . -1.0(2) ?
N1 C10 C11 C12 . . . . 179.31(12) ?
C10 C11 C12 C13 . . . . -0.1(2) ?
C11 C12 C13 C14 . . . . 1.0(2) ?
C12 C13 C14 C15 . . . . -0.8(2) ?
C11 C10 C15 C14 . . . . 1.2(2) ?
N1 C10 C15 C14 . . . . -179.09(11) ?
C13 C14 C15 C10 . . . . -0.3(2) ?
O3 C4 N1 C10 . . . . 175.49(11) ?
C3 C4 N1 C10 . . . . -5.36(17) ?
O3 C4 N1 C5 . . . . -1.68(17) ?
C3 C4 N1 C5 . . . . 177.47(11) ?
C11 C10 N1 C4 . . . . -90.21(15) ?
C15 C10 N1 C4 . . . . 90.09(15) ?
C11 C10 N1 C5 . . . . 87.00(15) ?
C15 C10 N1 C5 . . . . -92.71(14) ?
C6 C5 N1 C4 . . . . 89.91(14) ?
C6A C5 N1 C4 . . . . 89.91(14) ?
C6 C5 N1 C10 . . . . -87.43(13) ?
C6A C5 N1 C10 . . . . -87.43(13) ?