#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241961.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_2241961
loop_
_publ_author_name
'Tantardini, Christian'
'Arkhipov, Sergey G.'
'Cherkashina, Ksenya A.'
'Kil'met'ev, Alexander S.'
'Boldyreva, Elena V.'
_publ_section_title
;
Crystal structure of a 2:1 co-crystal of meloxicam with
acetylendicarboxylic acid
;
_journal_coeditor_code LH5829
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1856
_journal_page_last 1859
_journal_paper_doi 10.1107/S2056989016018909
_journal_volume 72
_journal_year 2016
_chemical_formula_iupac '2C14 H13 N3 O4 S2, C4 H2 O4'
_chemical_formula_moiety '2C14 H13 N3 O4 S2, C4 H2 O4'
_chemical_formula_sum 'C32 H28 N6 O12 S4'
_chemical_formula_weight 816.84
_chemical_name_common 'Meloxicam acetylenedicarboxylic acid'
_chemical_name_systematic
'4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide--2-butynedioic acid (2/1)'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha 75.839(3)
_cell_angle_beta 79.196(3)
_cell_angle_gamma 70.100(3)
_cell_formula_units_Z 1
_cell_length_a 7.3861(3)
_cell_length_b 8.5629(3)
_cell_length_c 15.1619(6)
_cell_measurement_reflns_used 4820
_cell_measurement_temperature 293
_cell_measurement_theta_max 28.0330
_cell_measurement_theta_min 2.5810
_cell_volume 868.55(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
Mercury (Macrae et al., 2008
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Agilent Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0250
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 10893
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.373
_diffrn_reflns_theta_min 2.580
_exptl_absorpt_coefficient_mu 0.348
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.98226
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.562
_exptl_crystal_description prism
_exptl_crystal_F_000 422
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.345
_refine_diff_density_min -0.299
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 248
_refine_ls_number_reflns 3564
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.045
_refine_ls_R_factor_all 0.0471
_refine_ls_R_factor_gt 0.0362
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.2383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0914
_refine_ls_wR_factor_ref 0.0982
_reflns_number_gt 2940
_reflns_number_total 3564
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lh5829sup1.cif
_cod_data_source_block I
_cod_depositor_comments
;
2019-10-02
Z value and formula fixed to values more according to usual
chemical conventions. miguel
;
_cod_original_formula_sum 'C16 H14 N3 O6 S2'
_cod_original_formula_weight 408.42
_cod_original_formula_moiety 'C14 H13 N3 O4 S2, 0.5(C4 H2 O4)'
_cod_original_formula_iupac 'C14 H13 N3 O4 S2, 0.5C4 H2 O4'
_cod_original_formula_units_Z 2
_cod_database_code 2241961
_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 -2 41443.8 211.478 4
0 0 2 40788.4 291.772 7
0 0 -2 39868.6 265.544 8
0 0 2 41815.2 271.914 8
0 0 -3 73166.9 349.462 4
0 0 -3 71405.2 437.498 8
0 0 3 71948.8 479.517 7
0 0 -4 28662.3 249.182 4
0 0 -4 27377.7 316.608 8
0 0 4 27448.9 343.238 7
0 0 -5 70.6326 30.4952 8
0 0 5 63.6341 30.2650 7
0 0 6 8797.59 237.978 7
0 0 -6 8283.16 214.378 8
0 0 7 7509.61 238.072 7
0 0 -7 7757.08 224.301 8
0 0 -7 7613.80 209.271 2
0 0 -8 3464.22 151.841 2
0 0 8 3603.85 178.498 7
0 0 -8 3461.95 163.564 8
0 0 -9 976.398 94.6077 8
0 0 -9 921.391 85.9498 2
0 0 9 904.480 99.5934 7
0 0 10 2301.37 161.780 7
0 0 -10 2543.54 160.916 8
0 0 11 284.794 68.0863 7
0 0 -11 145.763 42.6482 2
0 0 -11 149.901 49.2650 8
0 0 -12 262.621 57.3034 2
0 0 -12 390.267 73.7507 8
0 0 12 249.467 64.3356 7
0 0 -13 1119.27 125.362 8
0 0 13 1578.34 158.774 7
0 0 -13 1282.88 122.727 2
0 0 -14 5880.56 272.241 2
0 0 14 6085.56 319.851 7
0 0 -14 5867.11 293.069 8
0 0 -15 2354.03 180.335 2
0 0 -15 2409.27 196.244 8
0 0 15 2409.35 212.711 7
0 0 -16 264.075 74.8211 8
0 0 16 435.891 99.0942 7
0 0 -16 547.785 93.4587 2
0 0 -17 2475.87 217.002 8
0 0 17 2371.98 230.703 7
0 0 18 86.9988 59.0045 7
0 -1 18 1489.74 198.957 7
0 1 -17 106.692 53.2248 8
0 -1 17 393.504 102.216 7
0 -1 16-6.52445 42.9083 7
0 1 -16 20.7757 45.0155 8
0 1 -16-26.2867 36.4828 2
0 1 -15 5213.34 278.151 2
0 1 -15 5199.86 302.389 8
0 -1 15 5363.69 315.119 7
0 1 -14 2553.06 202.933 8
0 -1 14 2557.89 212.692 7
0 1 -14 2129.27 173.946 2
0 -1 13 3960.86 249.792 7
0 1 -13 4204.71 249.714 8
0 1 -13 4028.05 224.571 2
0 1 -12 6298.06 290.958 8
0 -1 12 5754.31 285.467 7
0 1 -12 5802.33 257.089 2
0 -1 11 1009.52 118.447 7
0 1 -11 1014.63 117.228 8
0 1 -10 2058.65 153.891 8
0 -1 10 2464.32 169.333 7
0 -1 9 10616.3 329.188 7
0 1 -9 9924.70 314.069 8
0 1 -8 8.96748 25.5476 8
0 -1 8 36.0430 29.7455 7
0 -1 7 2.10176 22.3948 7
0 1 -7 6.09255 27.9245 8
0 1 -6 237.814 44.5489 8
0 -1 6 291.395 49.4014 7
0 1 -5 7579.23 211.466 8
0 -1 5 7237.63 200.693 7
0 1 -4 4283.64 146.743 8
0 1 -4 4731.09 90.6576 6
0 -1 4 4337.66 139.834 7
0 1 -3 0.58040 12.4163 6
0 -1 3 5.61209 19.2080 7
0 1 -3 29.3759 24.4253 8
0 -1 2 1194.78 53.6065 7
0 1 -2 1258.68 65.1214 8
0 1 -2 1158.33 51.7388 7
0 -1 1 32326.3 196.444 7
0 1 -1 33721.9 198.596 7
0 1 -1 32408.0 286.258 8
0 -1 1 32254.0 269.480 9
0 -1 1 32385.5 247.897 5
0 1 0 14550.9 166.349 8
0 1 0 14842.7 170.619 2
0 -1 0 14896.8 161.845 9
0 1 1 3572.24 79.4876 2
0 -1 -1 3524.09 81.0016 9
0 -1 -1 3515.98 77.9373 8
0 1 1 3459.00 76.4066 8
0 1 1 3776.72 83.2241 3
0 -1 -2 33518.1 267.994 3
0 1 2 34103.0 269.629 3
0 1 2 34406.1 259.700 2
0 -1 -2 33896.7 252.909 7
0 1 2 33095.5 253.173 7
0 1 2 33141.4 202.787 4
0 -1 -2 33251.7 258.247 2
0 1 2 34157.6 251.169 8
0 1 3 3790.58 106.849 7
0 -1 -3 3681.45 95.9627 2
0 -1 -3 3915.60 102.848 3
0 -1 -3 3835.19 65.8020 4
0 1 3 3833.96 95.1182 8
0 -1 -3 3851.16 96.8251 8
0 1 3 3858.37 65.6584 4
0 1 4 65.5895 12.1269 4
0 -1 -4 82.6138 13.4875 4
0 -1 -4 71.4757 19.0201 2
0 1 4 50.0612 23.1457 7
0 -1 -4 52.6963 21.1103 8
0 -1 -5 20497.2 286.144 8
0 -1 -5 21134.4 283.161 2
0 -1 -5 21911.2 187.123 4
0 1 5 21125.4 330.546 7
0 1 5 21304.2 184.441 4
0 1 6 45431.2 302.497 4
0 -1 -6 46295.8 457.719 2
0 -1 -6 48423.1 309.054 4
0 1 6 46726.4 537.501 7
0 -1 -6 45131.3 467.871 8
0 -1 -7 88.6066 18.7581 4
0 1 7 59.0564 15.3757 4
0 1 7 37.8603 25.3891 7
0 -1 -7 46.7519 25.4812 8
0 -1 -7 26.3538 22.1554 2
0 1 8 27573.6 484.849 7
0 -1 -8 25996.5 419.178 8
0 -1 -8 26378.0 405.874 2
0 -1 -9 112.615 38.9253 8
0 -1 -9 63.0628 30.7766 2
0 1 9 87.2896 44.0678 7
0 -1 -10 28569.5 501.360 8
0 1 10 29431.4 567.792 7
0 1 11 73.4474 47.3713 7
0 -1 -11 82.6816 43.7217 8
0 -1 -12 9595.29 324.954 8
0 1 12 9830.92 367.505 7
0 -1 -12 9788.20 311.275 2
0 -1 -13 5011.23 234.065 2
0 -1 -13 5310.23 253.757 8
0 1 13 5437.84 285.543 7
0 -1 -14 1339.69 138.256 8
0 -1 -14 1466.46 135.639 2
0 1 14 1315.50 154.249 7
0 1 15 668.363 111.434 7
0 -1 -15 576.477 90.3785 2
0 -1 -15 489.454 86.5414 8
0 -1 -16 322.286 84.8283 8
0 -1 -16 343.004 74.1656 2
0 1 16 305.286 83.9645 7
0 1 17 15.8907 47.5278 7
0 1 18 922.856 154.122 7
0 2 -18 46.3992 62.8653 8
0 -2 17 593.014 119.805 7
0 2 -17 353.093 93.3271 8
0 -2 16 1409.43 174.031 7
0 2 -16 1258.18 165.390 8
0 2 -16 1035.52 136.817 2
0 -2 15 627.502 113.747 7
0 2 -15 465.285 89.1385 2
0 2 -15 777.236 130.839 8
0 2 -14 1930.95 188.505 8
0 -2 14 2296.06 201.938 7
0 2 -13 3247.59 231.391 8
0 -2 13 3387.25 231.302 7
0 -2 12 10985.0 395.735 7
0 2 -12 10413.5 397.797 8
0 -2 11 2119.86 168.012 7
0 2 -11 2092.25 173.895 8
0 -2 10 5421.71 253.717 7
0 2 -10 6126.43 280.498 8
0 2 -9 5757.84 259.282 8
0 -2 9 5309.16 238.228 7
0 -2 8 1707.74 128.273 7
0 2 -8 1648.57 134.655 8
0 2 -7 141.504 44.9663 8
0 -2 7 149.729 43.1285 7
0 -2 6 7.38895 22.8114 7
0 2 -6 8.57329 30.8770 8
0 -2 5 13248.3 275.210 7
0 2 -5 13456.5 317.103 8
0 2 -4 4704.86 177.091 8
0 -2 4 4675.16 148.280 7
0 2 -3 2246.98 116.791 8
0 -2 3 2249.07 90.0914 7
0 -2 2 31472.6 276.185 7
0 2 -2 32399.3 275.144 7
0 -2 2 31765.8 380.910 9
0 -2 2 32105.4 354.207 5
0 2 -2 30859.0 395.878 8
0 -2 1 58887.4 481.172 9
0 -2 1 59633.5 461.668 5
0 2 -1 59351.4 510.367 8
0 -2 1 61056.2 280.969 7
0 -2 0 40897.8 384.099 9
0 2 0 41120.0 398.566 8
0 2 1 170.815 31.3442 8
0 -2 -1 178.022 29.9305 9
0 2 2 64179.3 331.727 7
0 -2 -2 62308.2 484.325 9
0 2 2 62446.9 455.375 8
0 -2 -2 61980.2 477.465 2
0 -2 -2 61529.2 478.611 3
0 2 3 22453.6 250.404 7
0 -2 -3 22305.7 289.994 2
0 -2 -3 22171.9 297.771 3
0 2 4 3014.51 109.624 7
0 -2 -4 3098.99 118.733 3
0 -2 -4 3139.51 113.712 2
0 2 4 3147.07 88.1027 4
0 2 5 64.9163 23.8636 7
0 -2 -5 94.5169 27.5840 3
0 -2 -5 108.841 29.4726 2
0 2 5 58.0314 14.1344 4
0 2 6 4692.62 100.549 4
0 2 6 4871.72 172.971 7
0 -2 -6 4863.97 157.096 2
0 -2 -6 4650.35 161.274 3
0 -2 -6 4974.99 155.261 8
0 2 7 836.259 79.6602 7
0 -2 -7 838.361 71.9169 2
0 -2 -7 823.945 71.6203 8
0 2 7 803.268 42.7464 4
0 -2 -7 841.405 75.5458 3
0 -2 -8 53.1453 28.6553 3
0 2 8 45.7573 12.7697 4
0 -2 -8 54.9126 25.6453 2
0 -2 -8 28.9049 11.4843 4
0 2 8-2.38378 21.9491 7
0 -2 -8 37.9755 25.8970 8
0 -2 -9 10.7662 18.0380 2
0 2 9 7.71486 9.26078 4
0 -2 -9 20.0375 26.1247 3
0 2 9 20.1645 28.6357 7
0 -2 -9 7.42241 10.1371 4
0 -2 -9 34.2256 29.1991 8
0 -2 -10 416.974 65.0771 3
0 2 10 471.544 76.1171 7
0 -2 -10 338.895 58.4052 8
0 -2 -11 1110.83 105.560 3
0 -2 -11 1170.22 105.691 8
0 2 11 1306.85 127.164 7
0 -2 -12 685.740 83.9583 2
0 -2 -12 615.351 84.6670 8
0 2 12 584.943 92.2857 7
0 -2 -12 622.548 83.2483 3
0 -2 -13 64.2551 41.8629 8
0 2 13 181.890 63.1245 7
0 -2 -13 61.8225 37.2592 3
0 -2 -13 78.4484 38.5899 2
0 2 14 2932.59 219.801 7
0 -2 -14 2911.23 193.798 3
0 -2 -14 3105.72 198.681 8
0 -2 -14 3064.51 191.235 2
0 -2 -15 19.5482 34.8292 2
0 2 15 27.4230 56.1455 7
0 -2 -15 50.0712 52.3720 8
0 -2 -15 8.98411 30.4743 3
0 -2 -16 495.127 87.7505 2
0 2 16 413.050 95.1657 7
0 -2 -16 554.836 100.597 3
0 -2 -17 2088.30 184.050 3
0 2 17 2307.88 223.742 7
0 2 18 67.6705 62.5310 7
0 -3 17 53.3402 56.9088 7
0 3 -17 64.4031 62.0295 8
0 3 -17 44.5004 63.0025 2
0 -3 16 337.108 93.1138 7
0 3 -16 260.553 90.2053 8
0 3 -15 203.295 76.5110 8
0 -3 15 163.046 62.3959 7
0 3 -14 2541.39 227.441 8
0 -3 14 2587.62 215.101 7
0 3 -13 39.7919 60.4805 8
0 -3 13 150.009 58.2734 7
0 -3 12 10.6852 38.1026 7
0 3 -12-33.4850 41.4040 8
0 -3 11 3010.70 200.649 7
0 3 -11 3303.08 231.321 8
0 3 -10 588.704 97.5797 8
0 -3 10 610.307 91.0241 7
0 3 -9 3252.23 208.316 8
0 -3 9 3531.86 194.220 7
0 -3 8 6403.27 245.789 7
0 3 -8 6211.94 278.712 8
0 3 -7 957.393 109.358 8
0 -3 7 1130.20 98.2979 7
0 -3 6 329.232 51.5368 7
0 3 -6 434.261 75.1943 8
0 -3 5 25.9934 20.0486 7
0 3 -5 26.2167 35.2326 8
0 -3 4 9829.56 215.412 7
0 -3 4 9525.48 275.550 9
0 3 -4 9655.51 286.439 8
0 -3 4 9798.60 252.413 5
0 -3 3 45153.3 521.679 5
0 3 -3 44404.3 582.735 8
0 -3 3 44253.1 554.147 9
0 -3 3 44230.5 400.910 7
0 3 -2 1.82500 28.2487 8
0 -3 2 30.3803 27.0054 9
0 -3 2-2.29315 20.1217 5
0 -3 2-4.37125 11.5981 7
0 -3 1 50008.5 256.229 7
0 -3 1 51604.7 527.786 5
0 -3 1 52178.5 547.444 9
0 3 -1 51172.8 572.926 8
0 3 0 2217.80 115.880 8
0 -3 0 2186.06 110.586 9
0 3 1 101.926 31.3247 8
0 -3 -1 99.3275 30.3199 9
0 -3 -1 52.2185 24.8038 2
0 3 2 167014. 493.608 7
0 -3 -2 167725. 961.349 2
0 3 2 165672. 930.889 8
0 -3 -2 163809. 942.686 9
0 -3 -2 166717. 949.443 3
0 3 2 167227. 501.356 7
0 3 3 111.804 19.3399 7
0 -3 -3 67.5883 28.2156 9
0 3 3 66.2683 25.1996 8
0 -3 -3 110.858 31.4859 2
0 -3 -3 85.6048 33.5538 3
0 -3 -4 18.2292 23.2603 2
0 3 4 29.8721 18.7334 7
0 -3 -4 40.7282 24.2439 3
0 3 4 32.3048 22.7085 8
0 -3 -5 14788.7 305.149 3
0 3 5 13703.0 259.036 7
0 -3 -5 13909.8 287.026 2
0 3 5 14625.3 239.387 4
0 -3 -6 544.079 63.5443 3
0 3 6 539.197 57.6083 7
0 -3 -6 470.110 58.1587 2
0 3 6 504.745 45.4712 4
0 -3 -7 9444.45 263.440 3
0 3 7 9535.53 175.572 4
0 3 7 9297.11 256.060 7
0 -3 -7 9271.26 248.708 2
0 -3 -8 19.8911 27.3367 3
0 -3 -8-10.9950 20.7652 2
0 3 8 7.14062 21.0334 7
0 3 8 0.87482 10.1585 4
0 3 9 4329.16 219.088 1
0 3 9 4624.46 114.823 4
0 -3 -9 3944.86 184.823 3
0 3 9 4236.08 201.187 7
0 -3 -10 3002.75 169.967 3
0 3 10 2914.24 178.372 7
0 3 10 3384.01 203.591 1
0 3 10 3209.19 90.7460 4
0 -3 -11 4761.27 207.316 8
0 3 11 4536.37 235.885 7
0 -3 -11 4321.09 211.184 3
0 -3 -11 4827.91 211.971 2
0 -3 -12 404.231 71.5940 2
0 -3 -12 418.786 72.7813 3
0 3 12 474.743 85.6783 7
0 -3 -12 435.020 72.4235 8
0 -3 -13 2081.49 160.250 3
0 -3 -13 2331.23 160.816 2
0 3 13 2125.07 179.380 7
0 -3 -13 2046.37 152.225 8
0 3 14 94.6050 44.0576 7
0 -3 -14 167.542 56.7182 2
0 -3 -14 21.4631 36.7032 8
0 -3 -14 68.1189 36.6372 3
0 -3 -15 448.843 82.2968 2
0 -3 -15 345.743 78.1061 3
0 3 15 601.161 107.368 7
0 3 16 3216.10 250.263 7
0 -3 -16 3700.67 239.055 3
0 -3 -17 214.609 80.3739 3
0 3 17 60.8591 51.8379 7
0 3 18 54.7431 60.6881 7
0 4 -16-5.34014 54.6238 8
0 -4 16-14.0477 42.2196 7
0 -4 15 198.767 72.0322 7
0 4 -15 184.875 77.8226 8
0 -4 14 338.062 88.0730 7
0 4 -14 186.883 82.1532 8
0 -4 13 1.21960 40.9757 7
0 4 -13 134.654 66.4648 8
0 4 -12 4082.32 282.208 8
0 -4 12 4103.88 247.728 7
0 -4 11 286.424 70.3656 7
0 4 -11 231.120 78.9877 8
0 4 -10 1627.14 170.735 8
0 -4 10 1742.78 147.287 7
0 -4 9 11712.3 354.850 7
0 4 -9 11825.0 428.855 8
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9 5 1 302.148 90.3116 7
-9 -5 -2 69.4258 64.8201 4
9 5 2 52.6248 82.6366 7
-9 -5 -3 97.3805 63.8440 4
9 5 3-9.34524 56.4103 7
-9 -5 -4 88.5526 67.9910 4
9 5 4 24.2402 65.7696 7
-9 -5 -5 112.625 55.5202 4
9 5 5 82.4886 75.0374 7
-9 -5 -6 284.597 87.9787 4
9 5 6 409.483 119.867 7
-9 -5 -7-55.3402 53.4394 4
9 5 7 95.0309 69.2937 7
-9 -5 -9 1059.51 160.632 6
-9 -5 -10-90.2114 68.4314 6
-9 -6 -1-79.9207 58.5494 4
9 6 1 13.6121 45.3912 7
-9 -6 -2 57.5771 53.6618 4
9 6 2 24.7936 58.4455 7
-9 -6 -3 315.313 96.1126 4
9 6 3 146.563 74.7041 7
-9 -6 -4-89.0280 67.7244 4
9 6 4 74.7403 66.2359 7
-9 -6 -5 118.915 60.9112 4
9 6 5-82.4900 67.1612 7
-9 -6 -5 90.2613 50.8692 6
9 6 5-135.724 72.1134 8
-9 -6 -6 125.326 65.3866 4
9 6 6 166.788 82.5099 7
-9 -6 -6 239.883 94.0897 6
9 6 6 192.932 87.5745 8
9 6 7 119.151 79.3419 7
-9 -6 -7-12.1790 69.6249 6
-9 -6 -8 37.8368 62.5470 6
-9 -6 -9 160.187 74.0393 6
-9 -6 -10-90.7335 65.5925 6
-9 -6 -11 0.28885 26.7733 6
9 7 2 476.171 133.206 7
-9 -7 -3 401.678 113.943 4
9 7 3 519.885 124.031 7
-9 -7 -4-49.3379 47.0333 4
9 7 4 30.5251 51.8536 8
-9 -7 -5 112.555 74.7092 4
9 7 5-37.5055 76.4577 7
9 7 5 37.5760 61.6092 8
-9 -7 -6-48.5638 55.0144 4
9 7 6-132.831 59.4419 8
9 7 7 464.556 119.448 7
9 7 7 354.380 121.188 8
9 8 4-0.31269 15.6378 7
9 8 4-10.5666 22.8361 8
-9 -8 -5-0.28584 68.7332 4
9 8 5 128.085 54.9381 7
0 0 0 0.00 0.00 0
TITL Mel_ACA in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 7.386117 8.562864 15.161924 75.8389 79.1957 70.0998
ZERR 2.00 0.000265 0.000335 0.000605 0.0034 0.0032 0.0034
LATT 1
SFAC C H N O S
UNIT 32.00 28.00 6.00 12.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 76763
_shelx_res_file
;
TITL Mel_ACA in P-1 #2
mel_aca.res
created by SHELXL-2016/6 at 13:27:11 on 07-Nov-2016
REM reset to P-1 #2
CELL 0.71073 7.386117 8.562864 15.161924 75.8389 79.1957 70.0998
ZERR 2 0.000265 0.000335 0.000605 0.0034 0.0032 0.0034
LATT 1
SFAC C H N O S
UNIT 32 28 6 12 4
L.S. 10
PLAN 20
HTAB O3 O4
HTAB O6 N3
BOND
MORE -1
BOND $H
CONF
fmap 2
acta
SHEL 40 0.8
WGHT 0.046300 0.238300
FVAR 3.98376
S2 5 0.261252 0.958426 0.034469 11.00000 0.04953 0.02724 =
0.03031 -0.00641 -0.01437 -0.00476
S1 5 0.832439 0.388661 0.334769 11.00000 0.05823 0.03242 =
0.03234 -0.00795 -0.01806 -0.00717
O4 4 0.441541 0.617806 0.083437 11.00000 0.06328 0.03253 =
0.03557 -0.00885 -0.02278 -0.00096
O3 4 0.662795 0.301297 0.104230 11.00000 0.06601 0.03635 =
0.03501 -0.01483 -0.02151 0.00000
AFIX 147
H3 2 0.591499 0.389131 0.077100 11.00000 -1.50000
AFIX 0
O6 4 0.382766 1.108479 0.321887 11.00000 0.06242 0.03715 =
0.03642 -0.01056 -0.01799 -0.01207
AFIX 147
H6 2 0.367153 1.088861 0.274023 11.00000 -1.50000
AFIX 0
N2 3 0.432139 0.768879 0.188890 11.00000 0.04719 0.02650 =
0.02815 -0.00552 -0.01351 -0.00241
AFIX 43
H2 2 0.457747 0.764077 0.242714 11.00000 -1.20000
AFIX 0
N3 3 0.313750 1.064522 0.168206 11.00000 0.04569 0.02751 =
0.03216 -0.00661 -0.01115 -0.00664
C10 1 0.482489 0.620925 0.158309 11.00000 0.04083 0.02842 =
0.02992 -0.00710 -0.00960 -0.00460
C11 1 0.342348 0.926286 0.138604 11.00000 0.03571 0.02637 =
0.02851 -0.00668 -0.00734 -0.00460
C13 1 0.183202 1.174589 0.030604 11.00000 0.03959 0.02646 =
0.03209 -0.00365 -0.00801 -0.00522
N1 3 0.611000 0.483261 0.307067 11.00000 0.05322 0.02793 =
0.02575 -0.00861 -0.01026 -0.00015
O2 4 0.958519 0.463180 0.267703 11.00000 0.06135 0.04286 =
0.05827 -0.00850 -0.01578 -0.02171
C12 1 0.223151 1.205769 0.106622 11.00000 0.04888 0.02391 =
0.03653 -0.00543 -0.01044 -0.00559
AFIX 43
H12 2 0.191841 1.315071 0.116962 11.00000 -1.20000
AFIX 0
C8 1 0.591118 0.469012 0.217520 11.00000 0.04319 0.02699 =
0.02749 -0.00654 -0.00970 -0.00398
C6 1 0.797091 0.169947 0.242808 11.00000 0.03552 0.02523 =
0.03228 -0.00600 -0.00311 -0.00573
O5 4 0.483698 0.826477 0.363463 11.00000 0.08113 0.03715 =
0.04567 -0.01298 -0.02451 -0.01231
C7 1 0.677485 0.321457 0.186912 11.00000 0.04204 0.02953 =
0.02885 -0.00754 -0.00945 -0.00824
C1 1 0.871827 0.183426 0.317713 11.00000 0.03824 0.02791 =
0.02962 -0.00354 -0.00419 -0.00489
C15 1 0.450740 0.967027 0.377512 11.00000 0.03728 0.03822 =
0.03351 -0.01167 -0.00604 -0.01044
C16 1 0.486160 0.991286 0.464498 11.00000 0.04537 0.03597 =
0.03531 -0.00855 -0.00923 -0.01261
O1 4 0.831774 0.384407 0.429347 11.00000 0.09076 0.05411 =
0.03816 -0.01604 -0.03179 -0.00038
C2 1 0.971712 0.041751 0.376115 11.00000 0.04266 0.03977 =
0.03301 0.00021 -0.00639 -0.00221
AFIX 43
H2A 2 1.018860 0.053179 0.426149 11.00000 -1.20000
AFIX 0
C5 1 0.833800 0.008825 0.225414 11.00000 0.04372 0.03005 =
0.05094 -0.01307 -0.00563 -0.00657
AFIX 43
H5 2 0.791005 -0.003525 0.174357 11.00000 -1.20000
AFIX 0
C14 1 0.088959 1.296721 -0.049371 11.00000 0.05556 0.03245 =
0.03921 -0.00198 -0.01519 -0.00469
AFIX 137
H14A 2 0.153415 1.258732 -0.104979 11.00000 -1.50000
H14B 2 0.098095 1.406802 -0.051516 11.00000 -1.50000
H14C 2 -0.044963 1.302810 -0.042813 11.00000 -1.50000
AFIX 0
C3 1 1.000755 -0.116914 0.359390 11.00000 0.04715 0.03295 =
0.05214 0.00636 -0.00449 0.00166
AFIX 43
H3A 2 1.065483 -0.213032 0.399023 11.00000 -1.20000
AFIX 0
C4 1 0.934210 -0.133286 0.284242 11.00000 0.04886 0.02414 =
0.06683 -0.00783 -0.00279 -0.00410
AFIX 43
H4 2 0.956697 -0.240531 0.272748 11.00000 -1.20000
AFIX 0
C9 1 0.449942 0.460819 0.378567 11.00000 0.06680 0.04069 =
0.03382 -0.00988 0.00052 -0.00607
AFIX 137
H9A 2 0.456712 0.343501 0.394250 11.00000 -1.50000
H9B 2 0.328377 0.527269 0.355785 11.00000 -1.50000
H9C 2 0.460436 0.497153 0.431969 11.00000 -1.50000
AFIX 0
HKLF 4
REM Mel_ACA in P-1 #2
REM R1 = 0.0362 for 2940 Fo > 4sig(Fo) and 0.0471 for all 3564 data
REM 248 parameters refined using 0 restraints
END
WGHT 0.0464 0.2372
REM Highest difference peak 0.345, deepest hole -0.299, 1-sigma level 0.044
Q1 1 0.8527 0.2793 0.3291 11.00000 0.05 0.34
Q2 1 0.2296 0.2571 0.4876 11.00000 0.05 0.29
Q3 1 0.7020 0.4428 0.3178 11.00000 0.05 0.28
Q4 1 0.5364 0.5407 0.1942 11.00000 0.05 0.25
Q5 1 0.2392 1.0772 0.0210 11.00000 0.05 0.24
Q6 1 0.7579 0.2521 0.2066 11.00000 0.05 0.24
Q7 1 0.6862 0.4214 0.1929 11.00000 0.05 0.22
Q8 1 0.2541 1.1980 0.0517 11.00000 0.05 0.22
Q9 1 0.6073 0.3951 0.2069 11.00000 0.05 0.21
Q10 1 0.3944 0.5863 0.4022 11.00000 0.05 0.21
Q11 1 0.2787 0.9396 0.1030 11.00000 0.05 0.20
Q12 1 0.9668 0.3718 0.2955 11.00000 0.05 0.19
Q13 1 0.8881 0.1259 0.3544 11.00000 0.05 0.18
Q14 1 0.4078 1.0542 0.1933 11.00000 0.05 0.18
Q15 1 0.6065 0.4776 0.2551 11.00000 0.05 0.18
Q16 1 0.7730 0.3062 0.4577 11.00000 0.05 0.18
Q17 1 0.1339 1.2239 0.0082 11.00000 0.05 0.18
Q18 1 0.7976 0.0953 0.2424 11.00000 0.05 0.17
Q19 1 0.8622 0.4837 0.2642 11.00000 0.05 0.17
Q20 1 0.8821 0.1827 0.2651 11.00000 0.05 0.17
;
_shelx_res_checksum 80268
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S S2 0.26125(7) 0.95843(6) 0.03447(3) 0.03606(14) Uani d 1
S S1 0.83244(8) 0.38866(6) 0.33477(3) 0.04072(15) Uani d 1
O O4 0.4415(2) 0.61781(17) 0.08344(9) 0.0447(4) Uani d 1
O O3 0.6628(2) 0.30130(18) 0.10423(10) 0.0463(4) Uani d 1
H H3 0.591499 0.389131 0.077100 0.069 Uiso calc 1
O O6 0.3828(2) 1.10848(17) 0.32189(10) 0.0439(4) Uani d 1
H H6 0.367153 1.088861 0.274023 0.066 Uiso calc 1
N N2 0.4321(2) 0.76888(19) 0.18889(11) 0.0350(4) Uani d 1
H H2 0.457747 0.764077 0.242714 0.042 Uiso calc 1
N N3 0.3138(2) 1.06452(19) 0.16821(11) 0.0353(4) Uani d 1
C C10 0.4825(3) 0.6209(2) 0.15831(13) 0.0336(4) Uani d 1
C C11 0.3423(3) 0.9263(2) 0.13860(12) 0.0308(4) Uani d 1
C C13 0.1832(3) 1.1746(2) 0.03060(13) 0.0339(4) Uani d 1
N N1 0.6110(2) 0.48326(19) 0.30707(10) 0.0375(4) Uani d 1
O O2 0.9585(2) 0.46318(19) 0.26770(11) 0.0517(4) Uani d 1
C C12 0.2232(3) 1.2058(2) 0.10662(13) 0.0372(4) Uani d 1
H H12 0.191841 1.315071 0.116962 0.045 Uiso calc 1
C C8 0.5911(3) 0.4690(2) 0.21752(12) 0.0334(4) Uani d 1
C C6 0.7971(3) 0.1699(2) 0.24281(13) 0.0320(4) Uani d 1
O O5 0.4837(2) 0.82648(18) 0.36346(10) 0.0529(4) Uani d 1
C C7 0.6775(3) 0.3215(2) 0.18691(13) 0.0331(4) Uani d 1
C C1 0.8718(3) 0.1834(2) 0.31771(13) 0.0337(4) Uani d 1
C C15 0.4507(3) 0.9670(2) 0.37751(13) 0.0355(4) Uani d 1
C C16 0.4862(3) 0.9913(2) 0.46450(13) 0.0379(4) Uani d 1
O O1 0.8318(3) 0.3844(2) 0.42935(10) 0.0621(5) Uani d 1
C C2 0.9717(3) 0.0418(3) 0.37611(14) 0.0423(5) Uani d 1
H H2A 1.018860 0.053179 0.426149 0.051 Uiso calc 1
C C5 0.8338(3) 0.0088(2) 0.22541(16) 0.0419(5) Uani d 1
H H5 0.791005 -0.003525 0.174357 0.050 Uiso calc 1
C C14 0.0890(3) 1.2967(3) -0.04937(14) 0.0443(5) Uani d 1
H H14A 0.153415 1.258732 -0.104979 0.066 Uiso calc 1
H H14B 0.098095 1.406802 -0.051516 0.066 Uiso calc 1
H H14C -0.044963 1.302810 -0.042813 0.066 Uiso calc 1
C C3 1.0008(3) -0.1169(3) 0.35939(16) 0.0506(6) Uani d 1
H H3A 1.065483 -0.213032 0.399023 0.061 Uiso calc 1
C C4 0.9342(3) -0.1333(3) 0.28424(17) 0.0492(6) Uani d 1
H H4 0.956697 -0.240531 0.272748 0.059 Uiso calc 1
C C9 0.4499(3) 0.4608(3) 0.37857(15) 0.0503(6) Uani d 1
H H9A 0.456712 0.343501 0.394250 0.075 Uiso calc 1
H H9B 0.328377 0.527269 0.355785 0.075 Uiso calc 1
H H9C 0.460436 0.497153 0.431969 0.075 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
S2 0.0495(3) 0.0272(3) 0.0303(3) -0.0048(2) -0.0144(2) -0.00641(19)
S1 0.0582(3) 0.0324(3) 0.0323(3) -0.0072(2) -0.0181(2) -0.0080(2)
O4 0.0633(9) 0.0325(7) 0.0356(8) -0.0010(6) -0.0228(7) -0.0089(6)
O3 0.0660(10) 0.0363(8) 0.0350(8) 0.0000(7) -0.0215(7) -0.0148(6)
O6 0.0624(9) 0.0372(8) 0.0364(8) -0.0121(7) -0.0180(7) -0.0106(6)
N2 0.0472(9) 0.0265(8) 0.0282(8) -0.0024(7) -0.0135(7) -0.0055(6)
N3 0.0457(9) 0.0275(8) 0.0322(9) -0.0066(7) -0.0112(7) -0.0066(7)
C10 0.0408(10) 0.0284(10) 0.0299(10) -0.0046(8) -0.0096(8) -0.0071(8)
C11 0.0357(10) 0.0264(9) 0.0285(10) -0.0046(7) -0.0073(8) -0.0067(7)
C13 0.0396(10) 0.0265(9) 0.0321(10) -0.0052(8) -0.0080(8) -0.0036(8)
N1 0.0532(10) 0.0279(8) 0.0258(8) -0.0002(7) -0.0103(7) -0.0086(6)
O2 0.0613(10) 0.0429(9) 0.0583(10) -0.0217(7) -0.0158(8) -0.0085(7)
C12 0.0489(11) 0.0239(9) 0.0365(11) -0.0056(8) -0.0104(9) -0.0054(8)
C8 0.0432(10) 0.0270(9) 0.0275(10) -0.0040(8) -0.0097(8) -0.0065(7)
C6 0.0355(10) 0.0252(9) 0.0323(10) -0.0057(7) -0.0031(8) -0.0060(7)
O5 0.0811(11) 0.0372(9) 0.0457(9) -0.0123(8) -0.0245(8) -0.0130(7)
C7 0.0420(10) 0.0295(10) 0.0289(10) -0.0082(8) -0.0095(8) -0.0075(7)
C1 0.0382(10) 0.0279(10) 0.0296(10) -0.0049(8) -0.0042(8) -0.0035(7)
C15 0.0373(10) 0.0382(11) 0.0335(11) -0.0104(8) -0.0060(8) -0.0117(8)
C16 0.0454(11) 0.0360(11) 0.0353(10) -0.0126(9) -0.0092(9) -0.0085(9)
O1 0.0908(13) 0.0541(10) 0.0382(9) -0.0004(9) -0.0318(8) -0.0160(7)
C2 0.0427(11) 0.0398(12) 0.0330(11) -0.0022(9) -0.0064(9) 0.0002(9)
C5 0.0437(11) 0.0300(10) 0.0509(13) -0.0066(8) -0.0056(9) -0.0131(9)
C14 0.0556(13) 0.0324(11) 0.0392(12) -0.0047(9) -0.0152(10) -0.0020(9)
C3 0.0471(12) 0.0329(11) 0.0521(14) 0.0017(9) -0.0045(10) 0.0064(10)
C4 0.0489(12) 0.0241(10) 0.0668(16) -0.0041(9) -0.0028(11) -0.0078(10)
C9 0.0668(15) 0.0407(12) 0.0338(12) -0.0061(10) 0.0005(10) -0.0099(9)
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
C11 S2 C13 . 89.50(9)
N1 S1 C1 . 100.92(9)
O2 S1 N1 . 107.52(9)
O2 S1 C1 . 108.23(9)
O1 S1 N1 . 108.86(9)
O1 S1 O2 . 119.90(11)
O1 S1 C1 . 109.73(10)
C7 O3 H3 . 109.5
C15 O6 H6 . 109.5
C10 N2 H2 . 118.0
C10 N2 C11 . 124.02(16)
C11 N2 H2 . 118.0
C11 N3 C12 . 110.79(16)
O4 C10 N2 . 121.31(16)
O4 C10 C8 . 122.38(16)
N2 C10 C8 . 116.29(16)
N2 C11 S2 . 124.41(13)
N3 C11 S2 . 114.56(13)
N3 C11 N2 . 121.03(16)
C12 C13 S2 . 109.53(14)
C12 C13 C14 . 129.41(17)
C14 C13 S2 . 121.06(14)
C8 N1 S1 . 112.79(12)
C8 N1 C9 . 115.41(17)
C9 N1 S1 . 117.11(14)
N3 C12 H12 . 122.2
C13 C12 N3 . 115.61(17)
C13 C12 H12 . 122.2
N1 C8 C10 . 117.67(15)
C7 C8 C10 . 120.92(16)
C7 C8 N1 . 121.34(16)
C1 C6 C7 . 120.26(16)
C5 C6 C7 . 121.56(18)
C5 C6 C1 . 118.14(17)
O3 C7 C8 . 123.70(17)
O3 C7 C6 . 114.19(16)
C8 C7 C6 . 122.11(17)
C6 C1 S1 . 117.03(14)
C2 C1 S1 . 121.39(16)
C2 C1 C6 . 121.57(18)
O6 C15 C16 . 112.85(17)
O5 C15 O6 . 126.38(18)
O5 C15 C16 . 120.77(18)
C16 C16 C15 2_676 178.9(3)
C1 C2 H2A . 120.4
C3 C2 C1 . 119.3(2)
C3 C2 H2A . 120.4
C6 C5 H5 . 120.0
C4 C5 C6 . 120.1(2)
C4 C5 H5 . 120.0
C13 C14 H14A . 109.5
C13 C14 H14B . 109.5
C13 C14 H14C . 109.5
H14A C14 H14B . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
C2 C3 H3A . 119.9
C4 C3 C2 . 120.20(19)
C4 C3 H3A . 119.9
C5 C4 H4 . 119.7
C3 C4 C5 . 120.6(2)
C3 C4 H4 . 119.7
N1 C9 H9A . 109.5
N1 C9 H9B . 109.5
N1 C9 H9C . 109.5
H9A C9 H9B . 109.5
H9A C9 H9C . 109.5
H9B C9 H9C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S2 C11 . 1.7196(18)
S2 C13 . 1.7306(18)
S1 N1 . 1.6422(17)
S1 O2 . 1.4284(16)
S1 C1 . 1.7567(19)
S1 O1 . 1.4246(15)
O4 C10 . 1.237(2)
O3 H3 . 0.8200
O3 C7 . 1.335(2)
O6 H6 . 0.8200
O6 C15 . 1.294(2)
N2 H2 . 0.8600
N2 C10 . 1.364(2)
N2 C11 . 1.384(2)
N3 C11 . 1.304(2)
N3 C12 . 1.383(2)
C10 C8 . 1.459(2)
C13 C12 . 1.349(3)
C13 C14 . 1.500(3)
N1 C8 . 1.431(2)
N1 C9 . 1.482(3)
C12 H12 . 0.9300
C8 C7 . 1.359(2)
C6 C7 . 1.464(3)
C6 C1 . 1.397(3)
C6 C5 . 1.394(3)
O5 C15 . 1.208(2)
C1 C2 . 1.382(3)
C15 C16 . 1.467(3)
C16 C16 2_676 1.185(4)
C2 H2A . 0.9300
C2 C3 . 1.381(3)
C5 H5 . 0.9300
C5 C4 . 1.389(3)
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C3 H3A . 0.9300
C3 C4 . 1.376(3)
C4 H4 . 0.9300
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
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
O3 H3 O4 . 0.82 1.91 2.6221(18) 145 yes
O6 H6 N3 . 0.82 1.80 2.615(2) 174 yes
N2 H2 O5 . 0.86 2.09 2.922(2) 164 yes
O3 H3 O4 2_665 0.82 2.51 2.944(2) 114 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
S2 C13 C12 N3 0.0(2)
S1 N1 C8 C10 -135.40(16)
S1 N1 C8 C7 41.7(2)
S1 C1 C2 C3 -179.35(15)
O4 C10 C8 N1 -172.87(18)
O4 C10 C8 C7 10.0(3)
N2 C10 C8 N1 8.8(3)
N2 C10 C8 C7 -168.30(18)
C10 N2 C11 S2 6.0(3)
C10 N2 C11 N3 -173.71(17)
C10 C8 C7 O3 -3.3(3)
C10 C8 C7 C6 176.22(18)
C11 S2 C13 C12 -0.05(15)
C11 S2 C13 C14 179.40(17)
C11 N2 C10 O4 -3.5(3)
C11 N2 C10 C8 174.84(17)
C11 N3 C12 C13 0.0(3)
C13 S2 C11 N2 -179.64(17)
C13 S2 C11 N3 0.07(15)
N1 S1 C1 C6 38.29(16)
N1 S1 C1 C2 -141.46(17)
N1 C8 C7 O3 179.69(18)
N1 C8 C7 C6 -0.8(3)
O2 S1 N1 C8 58.34(15)
O2 S1 N1 C9 -164.09(14)
O2 S1 C1 C6 -74.44(16)
O2 S1 C1 C2 105.81(18)
C12 N3 C11 S2 -0.1(2)
C12 N3 C11 N2 179.66(17)
C6 C1 C2 C3 0.9(3)
C6 C5 C4 C3 -0.9(3)
C7 C6 C1 S1 -5.1(2)
C7 C6 C1 C2 174.63(18)
C7 C6 C5 C4 -174.64(18)
C1 S1 N1 C8 -54.93(15)
C1 S1 N1 C9 82.64(15)
C1 C6 C7 O3 161.27(17)
C1 C6 C7 C8 -18.3(3)
C1 C6 C5 C4 3.0(3)
C1 C2 C3 C4 1.3(3)
O1 S1 N1 C8 -170.34(14)
O1 S1 N1 C9 -32.77(17)
O1 S1 C1 C6 153.05(15)
O1 S1 C1 C2 -26.7(2)
C2 C3 C4 C5 -1.3(3)
C5 C6 C7 O3 -21.1(3)
C5 C6 C7 C8 159.28(19)
C5 C6 C1 S1 177.20(15)
C5 C6 C1 C2 -3.0(3)
C14 C13 C12 N3 -179.36(19)
C9 N1 C8 C10 86.3(2)
C9 N1 C8 C7 -96.7(2)
_cod_database_fobs_code 2241961