#------------------------------------------------------------------------------
#$Date: 2022-11-08 19:22:49 +0000 (Tue, 08 Nov 2022) $
#$Revision: 279107 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/42/2244205.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_2244205
loop_
_publ_author_name
'Priyanka, Prabhakar'
'Jayanna, Bidarur K.'
'Kiran Kumar, Haruvegowda'
Vinaya
'Divakara, Thayamma R.'
'Yathirajan, Hemmige S.'
'Glidewell, Christopher'
'Parkin, Sean'
_publ_section_title
;
Synthesis and crystal structure of topiramate azidosulfate at 90K and
298K
;
_journal_coeditor_code VM2271
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 984
_journal_page_last 988
_journal_paper_doi 10.1107/S2056989022008799
_journal_volume 78
_journal_year 2022
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C12 H19 N3 O8 S'
_chemical_formula_moiety 'C12 H19 N3 O8 S'
_chemical_formula_sum 'C12 H19 N3 O8 S'
_chemical_formula_weight 365.36
_chemical_name_common
;
Topiramate azidosulfate
;
_chemical_name_systematic
;
2,3:4,5-Bis-O-(1-methylethylidene)-\b-D-fructopyranose
azidosulfate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.9857(4)
_cell_length_b 9.0145(4)
_cell_length_c 22.1621(10)
_cell_measurement_reflns_used 9985
_cell_measurement_temperature 90.0(2)
_cell_measurement_theta_max 27.50
_cell_measurement_theta_min 3.41
_cell_volume 1595.39(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker D8 Venture dual source'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0308
_diffrn_reflns_av_unetI/netI 0.0214
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 22942
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.488
_diffrn_reflns_theta_min 2.439
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.251
_exptl_absorpt_correction_T_max 0.958
_exptl_absorpt_correction_T_min 0.845
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS (Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.521
_exptl_crystal_description 'cut block'
_exptl_crystal_F_000 768
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.280
_exptl_crystal_size_min 0.200
_refine_diff_density_max 0.267
_refine_diff_density_min -0.268
_refine_ls_abs_structure_details
;
Flack x determined using 1497 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.006(18)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 221
_refine_ls_number_reflns 3662
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.071
_refine_ls_R_factor_all 0.0239
_refine_ls_R_factor_gt 0.0234
_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^)+(0.0311P)^2^+0.3897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0598
_refine_ls_wR_factor_ref 0.0601
_reflns_number_gt 3599
_reflns_number_total 3662
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2271sup1.cif
_cod_data_source_block I-90K
_cod_database_code 2244205
_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 0.929
_shelx_estimated_absorpt_t_max 0.952
_shelx_hkl_file
;
-1 0 0 0.89390 0.53788 3
-1 0 0 2.13709 0.73046 4
-1 0 0 0.74332 0.59191 5
1 0 0 1.21233 0.69464 3
1 0 0 2.21444 0.77092 4
1 0 0 2.67824 0.80098 5
3 0 0 1.15554 1.16892 3
3 0 0 0.18978 1.18270 4
-3 0 0 -1.0510 0.94283 5
-3 0 0 2.26603 1.42264 4
-3 0 0 2.87080 1.58575 3
4 0 0 562.460 21.6661 4
-4 0 0 513.971 21.0282 5
-4 0 0 560.295 21.4165 4
-4 0 0 536.959 21.5113 3
4 0 0 494.409 20.1597 3
5 0 0 2.64483 2.05422 3
-5 0 0 8.01089 3.36194 4
-5 0 0 10.3160 3.02465 5
5 0 0 9.92279 3.55875 4
-5 0 0 5.30610 3.14467 3
-6 0 0 453.875 22.3129 3
-6 0 0 437.454 21.0316 4
6 0 0 459.233 21.8154 4
-7 0 0 5.24140 3.47045 5
-7 0 0 10.1161 5.48311 3
7 0 0 15.0839 5.65125 4
-7 0 0 21.6825 5.80602 4
8 0 0 543.338 27.8417 4
-8 0 0 514.075 28.1108 3
-9 0 0 4.18819 4.45418 2
-9 0 0 -0.1806 4.10420 5
-9 0 0 12.1413 6.62653 3
9 0 0 -1.1592 2.92904 4
10 0 0 49.3126 10.5548 4
-10 0 0 70.1279 10.6521 5
-10 0 0 59.2623 8.97798 2
-10 0 0 54.4990 10.8958 3
0 -1 0 0.14761 0.39658 4
0 1 0 0.57835 0.43955 4
0 -1 0 0.58849 0.50974 2
0 1 0 0.42684 0.39802 2
0 -1 0 0.42767 0.28093 5
-1 1 0 295.077 9.06444 4
-1 -1 0 301.514 10.7994 4
-1 -1 0 287.793 9.54399 3
1 1 0 311.244 10.2869 5
1 1 0 282.933 9.50974 3
-1 1 0 305.937 9.69976 5
-1 1 0 285.930 9.31247 5
1 1 0 298.145 10.8664 4
1 -1 0 294.893 9.06224 4
1 -1 0 304.344 9.57748 5
-1 1 0 288.240 9.77298 2
-1 1 0 275.149 10.5958 3
1 -1 0 307.394 9.84434 2
1 -1 0 295.228 10.7552 3
-1 -1 0 289.946 10.2572 5
2 1 0 1860.78 90.7603 1
-2 1 0 2474.87 99.9247 1
-2 -1 0 2173.37 97.4169 1
2 -1 0 1981.40 92.9935 1
3 1 0 1688.20 48.8207 3
-3 1 0 1611.25 49.4528 5
-3 1 0 1557.64 48.3617 5
-3 -1 0 1603.78 49.3160 3
-3 1 0 1628.12 48.5166 2
-3 1 0 1634.86 48.8535 4
3 -1 0 1609.48 48.8635 4
-3 1 0 1638.18 50.9633 3
3 -1 0 1605.49 50.1799 3
-3 -1 0 1512.22 49.8928 5
-3 -1 0 1671.04 50.9555 4
3 1 0 1662.86 51.1724 4
-4 -1 0 686.125 25.4967 4
4 -1 0 654.901 24.6243 3
4 1 0 636.312 25.3706 4
-4 1 0 661.562 23.6416 4
-4 -1 0 632.624 24.0866 3
-4 1 0 614.860 22.7503 5
-4 1 0 595.133 23.6321 5
-4 -1 0 668.684 24.9894 5
4 1 0 702.039 23.5949 3
4 -1 0 672.972 23.8693 4
-4 1 0 568.551 27.2111 3
-5 1 0 11.7099 3.29223 4
-5 -1 0 18.0142 4.31697 3
5 -1 0 13.0318 3.62083 3
-5 1 0 12.3507 3.77823 5
5 1 0 12.7947 3.28962 3
-5 1 0 12.6105 4.20743 3
5 -1 0 20.5077 4.23979 4
-5 -1 0 19.3044 4.60261 5
5 1 0 16.2838 4.23009 4
-5 1 0 13.2577 3.26014 5
-5 -1 0 12.4740 4.03354 4
6 -1 0 7.50131 3.14394 4
6 1 0 8.55301 3.93885 4
-6 1 0 10.5823 3.72351 5
-6 1 0 20.5188 4.59407 5
-6 -1 0 12.1879 4.69463 4
-6 1 0 10.6519 3.66713 2
-6 -1 0 10.3665 3.76872 5
-6 1 0 11.8090 4.99271 3
-6 1 0 5.99789 3.48818 4
-6 -1 0 17.6468 5.06467 3
6 1 0 10.8928 3.76453 3
-7 -1 0 1605.60 58.5425 4
7 -1 0 1752.16 58.1682 4
-7 1 0 1591.59 59.9733 3
-7 1 0 1587.00 56.5009 4
-7 1 0 1669.77 55.5994 2
-7 -1 0 1701.04 59.6123 3
-7 1 0 1590.90 56.6183 5
-7 1 0 1720.52 55.9525 5
7 1 0 1681.92 60.0256 4
-8 1 0 39.1796 6.48644 4
-8 1 0 58.3268 10.5357 3
-8 -1 0 35.7299 8.55769 3
8 1 0 58.2780 12.3378 4
8 -1 0 50.1774 8.62699 4
-8 1 0 47.9675 7.84739 2
-8 1 0 43.7601 7.12937 5
-9 1 0 33.6698 6.84128 2
-9 -1 0 58.1503 8.57769 5
-9 1 0 50.9231 8.72799 5
9 1 0 41.1063 9.01965 4
-9 -1 0 48.9572 8.87591 3
-9 1 0 41.7256 10.3129 3
-10 1 0 288.108 18.5702 2
-10 -1 0 267.953 21.5273 3
-10 1 0 243.450 17.2972 5
10 -1 0 263.635 19.5532 4
10 1 0 280.007 21.4016 4
-10 -1 0 282.996 19.0340 5
-1 2 0 469.962 15.5588 2
-1 -2 0 462.479 15.6874 2
-1 -2 0 457.560 16.4752 4
1 2 0 445.008 15.5497 2
1 -2 0 465.000 14.4787 5
-1 2 0 481.726 13.9496 5
-1 -2 0 487.600 15.6605 5
-1 2 0 463.652 13.7210 5
1 2 0 475.417 15.2679 5
1 -2 0 473.964 15.5993 2
1 2 0 453.402 16.5650 4
1 -2 0 479.947 16.8544 3
-2 2 0 96.7774 6.72381 3
-2 -2 0 101.470 6.22392 5
-2 -2 0 106.355 6.72125 4
-2 -2 0 93.3461 5.39345 2
2 2 0 88.0039 4.91381 3
-2 2 0 106.233 4.79041 5
2 -2 0 94.8770 5.27422 2
2 -2 0 95.3924 5.02212 5
-2 2 0 100.466 4.31395 4
-2 2 0 106.846 5.16744 5
2 2 0 89.8998 6.44025 4
2 -2 0 89.0808 6.21513 3
-2 2 0 94.4154 5.40097 2
-2 -2 0 88.5309 4.91615 3
-3 2 0 161.464 8.03699 2
3 -2 0 167.875 7.46567 4
-3 -2 0 160.390 8.22976 3
3 -2 0 164.726 8.18423 5
-3 -2 0 153.460 9.73575 4
-3 2 0 163.169 7.56229 5
3 2 0 157.080 7.67856 3
3 -2 0 159.239 9.54606 3
-3 2 0 166.381 8.11559 5
-3 2 0 156.211 7.28591 4
-3 -2 0 142.737 8.83487 5
-3 2 0 156.757 9.84486 3
3 2 0 168.858 10.3376 4
4 -2 0 123.960 8.81436 3
-4 2 0 116.537 7.00138 4
-4 2 0 127.349 9.41558 3
-4 -2 0 111.775 8.38749 5
4 2 0 107.697 9.19248 4
-4 -2 0 110.177 8.73015 4
4 -2 0 110.950 6.97169 4
-4 2 0 122.686 7.59411 2
-4 2 0 122.325 7.83526 5
-4 -2 0 130.688 8.05783 3
-4 2 0 114.438 7.11337 5
4 2 0 115.134 7.07375 3
-5 -2 0 130.657 9.76946 3
5 2 0 146.570 11.7898 4
5 -2 0 156.051 10.7109 3
5 -2 0 147.133 9.22852 4
-5 2 0 148.508 9.03539 5
-5 -2 0 163.126 11.6676 4
5 2 0 144.728 8.88928 3
-5 2 0 142.392 11.5480 3
-5 -2 0 145.034 10.5122 5
-5 2 0 150.191 10.4005 4
-5 2 0 152.268 9.30002 2
-5 2 0 143.058 9.35900 5
-6 2 0 2689.13 82.9867 5
-6 -2 0 2700.57 86.6387 4
6 -2 0 2616.39 84.7051 3
-6 2 0 2682.06 87.5804 3
6 2 0 2695.47 87.4751 4
-6 2 0 2616.91 81.8919 2
-6 -2 0 2722.73 84.7956 3
6 -2 0 2673.12 82.3889 4
-6 -2 0 2616.78 85.2747 5
-6 2 0 2686.52 81.5519 5
6 2 0 2757.75 82.3761 3
-6 2 0 2637.82 82.0073 4
-7 2 0 1.24643 2.36972 2
7 2 0 -2.8527 4.53749 4
-7 2 0 0.13788 3.30171 5
-7 2 0 4.29156 2.92193 5
-7 -2 0 -1.4214 2.63422 3
7 -2 0 0.45976 2.27639 4
-7 2 0 -0.8846 2.95363 3
-7 2 0 5.27646 3.58209 4
-8 2 0 1674.34 56.9605 2
-8 -2 0 1583.25 60.1098 3
8 2 0 1769.25 63.4602 4
-8 2 0 1583.38 62.6069 3
-8 2 0 1616.88 55.7445 5
8 -2 0 1637.21 57.5527 4
-8 2 0 1615.42 56.6454 4
-9 -2 0 29.9972 7.64728 3
-9 2 0 28.0985 7.21876 2
9 2 0 25.6416 7.17128 4
-9 2 0 32.2931 7.01207 5
-9 2 0 21.9366 8.41776 3
9 -2 0 33.4070 7.52251 4
-10 2 0 8.08482 4.34280 5
-10 2 0 10.4700 5.80233 2
-10 -2 0 5.44730 4.88711 3
10 2 0 7.74113 7.49972 4
10 -2 0 12.5450 5.50456 4
-10 2 0 11.5703 7.71036 3
0 -3 0 -0.0863 0.75975 5
0 3 0 1.42956 0.98402 4
0 -3 0 1.32184 0.91791 4
0 -3 0 2.13030 1.27048 2
0 3 0 0.53959 0.97705 2
1 -3 0 56.8040 4.16138 2
1 3 0 49.8574 4.45880 4
1 3 0 58.4868 4.23968 2
-1 3 0 59.3636 3.14314 4
-1 -3 0 61.2727 4.38180 2
-1 -3 0 58.3482 4.62112 4
-1 3 0 59.2472 4.41573 2
1 -3 0 56.5063 3.19988 5
1 -3 0 60.1093 5.02057 3
-1 -3 0 52.7826 3.94620 5
2 -3 0 1958.18 59.0395 2
-2 3 0 2091.51 62.1276 3
-2 -3 0 1977.99 59.8325 5
-2 3 0 2073.37 59.3220 2
-2 3 0 2049.03 56.2277 4
-2 -3 0 1916.87 59.5726 2
-2 -3 0 1866.72 63.1596 4
-2 3 0 2014.43 56.5234 5
-3 -3 0 919.962 33.1193 4
-3 -3 0 934.345 31.7666 5
-3 -3 0 890.704 29.6294 3
3 -3 0 909.857 32.8259 3
3 -3 0 862.632 29.7794 5
-3 3 0 935.442 28.0992 5
-3 -3 0 936.482 30.7615 2
-3 3 0 885.164 27.5282 4
-3 3 0 898.077 30.1308 2
-3 3 0 928.132 28.7630 5
-4 -3 0 124.728 9.98554 4
-4 3 0 117.839 7.22669 5
4 -3 0 118.610 9.12968 3
4 3 0 102.778 9.23535 4
4 -3 0 109.007 6.36883 4
4 3 0 117.457 7.15720 3
-4 -3 0 116.242 7.97153 2
-4 3 0 110.662 7.56315 2
4 -3 0 100.492 7.16685 5
-4 -3 0 117.791 9.05812 5
-4 3 0 114.590 6.51639 5
-4 3 0 97.8754 9.47610 3
-4 3 0 110.892 6.21137 4
-5 3 0 105.892 7.83336 5
5 -3 0 106.893 9.76538 3
5 -3 0 114.083 7.29321 4
-5 3 0 102.403 6.91851 4
5 3 0 113.212 10.3953 4
-5 -3 0 104.546 8.22819 3
-5 -3 0 102.884 9.44912 5
-5 3 0 112.639 8.08230 2
5 3 0 107.342 7.45793 3
-5 -3 0 95.2032 9.32504 4
-5 3 0 113.029 10.3581 3
-6 -3 0 282.526 17.2092 5
-6 3 0 268.959 13.6412 5
6 -3 0 297.977 14.1953 4
-6 3 0 268.853 14.4820 2
-6 -3 0 271.922 15.8070 3
6 -3 0 258.619 16.4851 3
-6 3 0 275.753 14.4083 5
-6 3 0 257.537 17.5463 3
6 3 0 262.380 18.0794 4
-6 3 0 280.253 13.7557 4
-6 -3 0 274.463 17.2834 4
-7 3 0 4850.52 136.555 4
-7 3 0 4399.04 144.831 3
-7 3 0 4603.15 137.542 2
-7 -3 0 4561.44 140.301 3
7 -3 0 4728.86 136.755 4
-7 3 0 4588.46 135.512 5
7 3 0 4627.79 152.265 4
-8 3 0 45.9418 7.95770 2
-8 -3 0 53.1511 8.73099 3
8 3 0 53.3904 10.2380 4
-8 3 0 39.4007 9.78124 3
8 -3 0 55.4485 7.64085 4
-8 3 0 40.0568 6.77776 4
-8 3 0 53.8423 6.84026 5
-9 -3 0 387.215 24.7827 3
-9 3 0 372.916 19.5367 5
9 3 0 402.603 26.2941 4
-9 3 0 400.469 26.7590 3
-9 3 0 337.777 19.5788 4
9 -3 0 391.546 21.0659 4
-9 3 0 355.373 20.5977 2
-10 -3 0 143.883 16.0557 3
-10 3 0 164.960 17.7976 3
-10 3 0 162.211 13.8120 2
10 3 0 182.167 18.2366 4
-10 3 0 160.908 12.9883 5
10 -3 0 138.168 15.5174 4
0 -4 0 2878.96 84.4386 2
-1 -4 0 734.844 26.6940 4
-1 -4 0 775.313 25.4481 5
1 4 0 772.546 26.2928 2
1 -4 0 829.521 28.7536 2
-1 4 0 779.639 26.2576 2
1 -4 0 796.320 24.2104 5
1 -4 0 785.794 30.7992 3
-1 -4 0 763.902 26.5136 2
-1 4 0 761.392 24.2019 4
1 4 0 734.785 27.0805 4
2 -4 0 1658.83 54.7625 3
2 4 0 1769.82 55.0622 4
-2 -4 0 1695.47 52.5903 2
-2 4 0 1692.23 48.2161 4
2 -4 0 1714.67 50.4326 5
-2 4 0 1743.41 52.2174 2
-2 -4 0 1670.18 54.1036 4
-2 -4 0 1685.13 52.3264 5
-2 -4 0 1661.54 50.8551 3
2 -4 0 1682.91 52.1265 2
-3 4 0 792.629 30.8248 3
-3 -4 0 794.613 28.5900 5
3 -4 0 796.045 27.4150 2
-3 -4 0 768.912 27.8715 2
-3 -4 0 773.573 26.4316 3
3 -4 0 791.959 30.4944 3
-3 -4 0 785.223 30.1199 4
-3 4 0 729.297 27.0390 2
-3 4 0 768.977 23.2526 5
-3 4 0 776.429 22.9759 5
-3 4 0 794.348 23.2508 4
3 4 0 767.561 30.6596 4
4 -4 0 17.5385 4.32520 3
-4 4 0 16.2060 2.17727 4
-4 -4 0 8.61978 2.86012 2
4 4 0 18.1323 5.49105 4
-4 4 0 14.0661 3.20424 2
-4 4 0 17.8401 2.83265 5
-4 -4 0 17.0709 4.27007 4
-4 4 0 17.1393 2.69156 5
-4 -4 0 11.1738 3.52295 5
-4 -4 0 16.3256 3.62401 3
4 -4 0 16.4571 3.32874 2
-4 4 0 28.5550 5.71197 3
-5 4 0 9.17819 2.55974 5
5 -4 0 7.69856 3.73102 3
-5 4 0 6.58860 3.95687 3
5 -4 0 6.33608 2.78200 5
-5 4 0 6.95466 3.64120 2
-5 -4 0 9.55268 3.33833 2
-5 -4 0 9.30969 4.85372 4
5 4 0 12.1524 3.72728 3
5 4 0 8.81707 4.97714 4
-5 -4 0 7.48355 3.11546 5
-5 4 0 11.1027 2.86285 5
-5 4 0 10.0705 2.29993 4
-5 -4 0 8.43218 2.96944 3
-6 4 0 892.040 30.1229 4
-6 4 0 880.698 30.9856 5
6 4 0 818.241 31.6999 3
-6 4 0 883.672 33.1100 2
-6 -4 0 893.394 34.1656 3
-6 4 0 927.603 30.5589 5
-6 4 0 893.008 38.6265 3
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0 1 -28 2.82014 3.83382 2
0 -1 -28 3.98213 2.89768 2
0 1 28 1.59385 3.01100 3
0 -1 28 14.4826 4.83601 3
-1 1 28 0.95123 3.55037 3
1 1 -28 1.03141 2.35776 2
-1 -1 -28 6.46796 4.29952 5
-1 -1 -28 9.80193 3.82530 2
1 -1 28 3.42118 2.67098 3
-1 1 -28 -0.3597 3.76520 2
1 1 28 -0.2267 2.14091 3
1 -1 -28 7.65865 4.19856 5
1 -1 -28 2.89219 1.77638 2
-1 -1 28 6.70466 4.82937 3
-1 1 -28 0.19663 3.86111 5
2 -1 28 47.9870 6.70284 3
-2 -1 -28 44.3657 7.85906 2
-2 -1 -28 57.9790 11.0106 5
-2 1 28 48.3728 9.29790 3
2 1 -28 45.1932 9.31397 5
-2 1 -28 52.4081 8.69229 2
2 -1 -28 49.7418 8.30769 5
-2 -1 28 53.5870 8.40024 3
-2 1 -28 43.6412 9.32502 5
0 -2 -28 100.966 11.6357 5
0 -2 28 109.909 10.6446 3
0 2 28 74.3701 7.51112 3
0 2 -28 103.470 13.1737 5
1 2 -28 33.8195 9.25882 5
1 -2 28 45.2611 6.78116 3
1 2 -28 63.5341 7.20841 2
-1 2 28 57.0066 6.75512 3
-1 -2 -28 54.7964 9.53827 5
-1 -2 -28 67.6413 7.15489 2
-1 2 -28 55.4597 7.73610 2
-1 2 -28 36.4573 7.91900 5
-1 -2 28 50.5209 8.66382 3
1 -2 -28 65.5253 9.95710 5
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 24672
_shelx_res_file
;
TITL m22159 : space group P212121
m22159.res
created by SHELXL-2019/2 at 13:41:11 on 19-Aug-2022
CELL 0.71073 7.9857 9.0145 22.1621 90.000 90.000 90.000
ZERR 4 0.0004 0.0004 0.0010 0.000 0.000 0.000
LATT -1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H N O S
UNIT 48 76 12 32 4
TEMP -183
SIZE 0.30 0.28 0.20
REM FORM cut block
REM COLR colourless
L.S. 10
BOND $H
LIST 4
ACTA
CONF
FMAP 2
REM Instructions for potential hydrogen bonds
EQIV $1 x-1, y, z
HTAB C7 O1_$1
HTAB C7 O5_$1
REM These have the wrong geometry to be considered H-bonds, but tabulate
REM them anyway:
EQIV $2 x, y-1, z
HTAB C5 O8_$2
EQIV $3 -x+1, y+1/2, -z+1/2
HTAB C12 O4_$3
REM Azide closest contacts:
EQIV $4 -0.5+x, 1.5-y, 1-z
RTAB dist N2 O7_$4
RTAB dist N3 O7_$4
REM Various ring plane statistics:
MPLA O1 C1 C2 C3 C4 C5
MPLA C2 C1 O5 C9 O4
MPLA O2 O3 C3 C4 C6
MPLA 4 C2 C1 O5 C9 O4
MPLA 4 O2 O3 C3 C4 C6
MPLA 3 O3 C4 C6 O2 C3
REM Specific torsion angles:
RTAB tors C2 C1 C12 O6
RTAB tors C1 C12 O6 S1
RTAB tors C12 O6 S1 N1
RTAB tors O6 S1 N1 N2
PLAN 5
REM EXTI 0.006692 not significant.
WGHT 0.031100 0.389700
FVAR 1.03667
S1 5 0.743731 0.795782 0.396590 11.00000 0.01728 0.01052 =
0.01667 -0.00177 0.00150 -0.00154
O1 4 0.686959 0.401395 0.390786 11.00000 0.01320 0.01064 =
0.00929 0.00075 -0.00139 -0.00082
O2 4 0.373377 0.305791 0.445231 11.00000 0.01008 0.01900 =
0.01039 -0.00093 -0.00021 0.00335
O3 4 0.293566 0.403581 0.356053 11.00000 0.01273 0.01806 =
0.01121 0.00182 0.00293 0.00467
O4 4 0.613098 0.216169 0.270840 11.00000 0.01087 0.01474 =
0.01418 -0.00490 0.00312 -0.00161
O5 4 0.820070 0.375533 0.298495 11.00000 0.01019 0.01537 =
0.01307 -0.00522 0.00112 -0.00040
O6 4 0.790968 0.663390 0.354407 11.00000 0.01260 0.01202 =
0.01481 -0.00204 0.00069 -0.00084
O7 4 0.897344 0.840310 0.423354 11.00000 0.02099 0.02226 =
0.02474 -0.00655 0.00079 -0.00710
O8 4 0.639778 0.898289 0.365592 11.00000 0.03022 0.01211 =
0.02771 0.00067 -0.00020 0.00369
N1 3 0.614342 0.721671 0.447498 11.00000 0.01758 0.01872 =
0.01644 -0.00037 0.00274 0.00057
N2 3 0.690070 0.636040 0.484043 11.00000 0.02094 0.01952 =
0.01798 -0.00212 0.00437 -0.00281
N3 3 0.742414 0.560713 0.518954 11.00000 0.03375 0.03292 =
0.02418 0.00724 0.00257 0.00093
C1 1 0.674207 0.425863 0.328472 11.00000 0.01036 0.01271 =
0.01016 0.00026 0.00056 0.00104
C2 1 0.530822 0.340384 0.297297 11.00000 0.01050 0.01331 =
0.00980 -0.00226 -0.00055 0.00000
AFIX 13
H2 2 0.478553 0.403202 0.265228 11.00000 -1.20000
AFIX 0
C3 1 0.397396 0.282314 0.339967 11.00000 0.00948 0.01546 =
0.01140 -0.00170 -0.00027 -0.00020
AFIX 13
H3 2 0.329322 0.204201 0.319356 11.00000 -1.20000
AFIX 0
C4 1 0.464402 0.222283 0.400959 11.00000 0.01170 0.01178 =
0.01105 -0.00047 0.00083 0.00019
AFIX 13
H4 2 0.440093 0.113922 0.405033 11.00000 -1.20000
AFIX 0
C5 1 0.649625 0.251924 0.408488 11.00000 0.01124 0.01017 =
0.01306 0.00237 0.00016 0.00084
AFIX 23
H5A 2 0.682113 0.236671 0.451149 11.00000 -1.20000
H5B 2 0.714547 0.181756 0.383316 11.00000 -1.20000
AFIX 0
C6 1 0.231880 0.369799 0.415409 11.00000 0.01062 0.01866 =
0.01015 0.00122 0.00062 0.00278
C7 1 0.087705 0.260877 0.411851 11.00000 0.01136 0.02639 =
0.01398 0.00146 0.00003 -0.00155
AFIX 137
H7A 2 -0.000562 0.301745 0.386016 11.00000 -1.50000
H7B 2 0.042898 0.243492 0.452406 11.00000 -1.50000
H7C 2 0.127531 0.166947 0.394831 11.00000 -1.50000
AFIX 0
C8 1 0.187116 0.513549 0.445918 11.00000 0.02103 0.01869 =
0.01898 -0.00053 0.00523 0.00509
AFIX 137
H8A 2 0.285516 0.578470 0.446858 11.00000 -1.50000
H8B 2 0.149912 0.493503 0.487260 11.00000 -1.50000
H8C 2 0.096764 0.562297 0.423507 11.00000 -1.50000
AFIX 0
C9 1 0.776881 0.265195 0.253924 11.00000 0.01144 0.01511 =
0.01303 -0.00418 0.00279 -0.00261
C10 1 0.895905 0.136292 0.258697 11.00000 0.01592 0.01920 =
0.02174 -0.00528 0.00264 0.00285
AFIX 137
H10A 2 0.865031 0.060356 0.229074 11.00000 -1.50000
H10B 2 0.889904 0.094120 0.299397 11.00000 -1.50000
H10C 2 1.010288 0.170461 0.250730 11.00000 -1.50000
AFIX 0
C11 1 0.774754 0.335389 0.191335 11.00000 0.01736 0.02564 =
0.01318 -0.00140 0.00247 -0.00331
AFIX 137
H11A 2 0.748270 0.259460 0.161161 11.00000 -1.50000
H11B 2 0.884938 0.378143 0.182579 11.00000 -1.50000
H11C 2 0.689687 0.413681 0.190035 11.00000 -1.50000
AFIX 0
C12 1 0.654596 0.592088 0.321476 11.00000 0.01384 0.01217 =
0.01298 0.00018 -0.00208 -0.00053
AFIX 23
H12A 2 0.659331 0.619732 0.278277 11.00000 -1.20000
H12B 2 0.545271 0.624352 0.337951 11.00000 -1.20000
AFIX 0
HKLF 4
REM m22159 : space group P212121
REM wR2 = 0.0601, GooF = S = 1.071, Restrained GooF = 1.071 for all data
REM R1 = 0.0234 for 3599 Fo > 4sig(Fo) and 0.0239 for all 3662 data
REM 221 parameters refined using 0 restraints
END
WGHT 0.0311 0.3897
REM Highest difference peak 0.267, deepest hole -0.268, 1-sigma level 0.039
Q1 1 0.6709 0.5095 0.3258 11.00000 0.05 0.27
Q2 1 0.4387 0.2550 0.3694 11.00000 0.05 0.26
Q3 1 0.7810 0.2998 0.2211 11.00000 0.05 0.26
Q4 1 0.6024 0.3825 0.3139 11.00000 0.05 0.26
Q5 1 0.5555 0.2376 0.4015 11.00000 0.05 0.25
;
_shelx_res_checksum 96299
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_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
S S1 0.74373(5) 0.79578(4) 0.39659(2) 0.01482(10) Uani d 1 . .
O O1 0.68696(14) 0.40140(12) 0.39079(5) 0.0110(2) Uani d 1 . .
O O2 0.37338(14) 0.30579(13) 0.44523(5) 0.0132(2) Uani d 1 . .
O O3 0.29357(14) 0.40358(13) 0.35605(5) 0.0140(2) Uani d 1 . .
O O4 0.61310(14) 0.21617(13) 0.27084(5) 0.0133(2) Uani d 1 . .
O O5 0.82007(14) 0.37553(13) 0.29850(5) 0.0129(2) Uani d 1 . .
O O6 0.79097(14) 0.66339(13) 0.35441(5) 0.0131(2) Uani d 1 . .
O O7 0.89734(17) 0.84031(15) 0.42335(6) 0.0227(3) Uani d 1 . .
O O8 0.63978(18) 0.89829(14) 0.36559(6) 0.0233(3) Uani d 1 . .
N N1 0.61434(19) 0.72167(17) 0.44750(6) 0.0176(3) Uani d 1 . .
N N2 0.6901(2) 0.63604(18) 0.48404(7) 0.0195(3) Uani d 1 . .
N N3 0.7424(3) 0.5607(2) 0.51895(7) 0.0303(4) Uani d 1 . .
C C1 0.6742(2) 0.42586(18) 0.32847(7) 0.0111(3) Uani d 1 . .
C C2 0.5308(2) 0.34038(18) 0.29730(7) 0.0112(3) Uani d 1 . .
H H2 0.478553 0.403202 0.265228 0.013 Uiso calc 1 . .
C C3 0.39740(19) 0.28231(19) 0.33997(7) 0.0121(3) Uani d 1 . .
H H3 0.329322 0.204201 0.319356 0.015 Uiso calc 1 . .
C C4 0.46440(19) 0.22228(18) 0.40096(7) 0.0115(3) Uani d 1 . .
H H4 0.440093 0.113922 0.405033 0.014 Uiso calc 1 . .
C C5 0.6496(2) 0.25192(18) 0.40849(7) 0.0115(3) Uani d 1 . .
H H5A 0.682113 0.236671 0.451149 0.014 Uiso calc 1 . .
H H5B 0.714547 0.181756 0.383316 0.014 Uiso calc 1 . .
C C6 0.2319(2) 0.36980(19) 0.41541(7) 0.0131(3) Uani d 1 . .
C C7 0.0877(2) 0.2609(2) 0.41185(7) 0.0172(4) Uani d 1 . .
H H7A -0.000562 0.301745 0.386016 0.026 Uiso calc 1 . .
H H7B 0.042898 0.243492 0.452406 0.026 Uiso calc 1 . .
H H7C 0.127531 0.166947 0.394831 0.026 Uiso calc 1 . .
C C8 0.1871(2) 0.5135(2) 0.44592(8) 0.0196(4) Uani d 1 . .
H H8A 0.285516 0.578470 0.446858 0.029 Uiso calc 1 . .
H H8B 0.149912 0.493503 0.487260 0.029 Uiso calc 1 . .
H H8C 0.096764 0.562297 0.423507 0.029 Uiso calc 1 . .
C C9 0.7769(2) 0.26520(18) 0.25392(7) 0.0132(3) Uani d 1 . .
C C10 0.8959(2) 0.1363(2) 0.25870(8) 0.0190(3) Uani d 1 . .
H H10A 0.865031 0.060356 0.229074 0.028 Uiso calc 1 . .
H H10B 0.889904 0.094120 0.299397 0.028 Uiso calc 1 . .
H H10C 1.010288 0.170461 0.250730 0.028 Uiso calc 1 . .
C C11 0.7748(2) 0.3354(2) 0.19133(7) 0.0187(3) Uani d 1 . .
H H11A 0.748270 0.259460 0.161161 0.028 Uiso calc 1 . .
H H11B 0.884938 0.378143 0.182579 0.028 Uiso calc 1 . .
H H11C 0.689687 0.413681 0.190035 0.028 Uiso calc 1 . .
C C12 0.6546(2) 0.59209(18) 0.32148(7) 0.0130(3) Uani d 1 . .
H H12A 0.659331 0.619732 0.278277 0.016 Uiso calc 1 . .
H H12B 0.545271 0.624352 0.337951 0.016 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
S1 0.01728(19) 0.01052(18) 0.01667(18) -0.00154(16) 0.00150(16) -0.00177(14)
O1 0.0132(5) 0.0106(5) 0.0093(5) -0.0008(4) -0.0014(4) 0.0007(4)
O2 0.0101(5) 0.0190(6) 0.0104(5) 0.0033(5) -0.0002(4) -0.0009(4)
O3 0.0127(5) 0.0181(6) 0.0112(5) 0.0047(4) 0.0029(4) 0.0018(4)
O4 0.0109(5) 0.0147(5) 0.0142(5) -0.0016(5) 0.0031(4) -0.0049(5)
O5 0.0102(5) 0.0154(6) 0.0131(5) -0.0004(5) 0.0011(4) -0.0052(4)
O6 0.0126(5) 0.0120(5) 0.0148(5) -0.0008(4) 0.0007(4) -0.0020(4)
O7 0.0210(7) 0.0223(7) 0.0247(6) -0.0071(6) 0.0008(5) -0.0065(5)
O8 0.0302(7) 0.0121(6) 0.0277(7) 0.0037(5) -0.0002(6) 0.0007(5)
N1 0.0176(7) 0.0187(7) 0.0164(6) 0.0006(6) 0.0027(6) -0.0004(6)
N2 0.0209(7) 0.0195(7) 0.0180(7) -0.0028(6) 0.0044(6) -0.0021(6)
N3 0.0337(9) 0.0329(9) 0.0242(8) 0.0009(9) 0.0026(8) 0.0072(7)
C1 0.0104(7) 0.0127(8) 0.0102(7) 0.0010(6) 0.0006(6) 0.0003(6)
C2 0.0105(7) 0.0133(7) 0.0098(6) 0.0000(6) -0.0005(6) -0.0023(6)
C3 0.0095(7) 0.0155(8) 0.0114(6) -0.0002(7) -0.0003(6) -0.0017(6)
C4 0.0117(7) 0.0118(7) 0.0111(7) 0.0002(6) 0.0008(6) -0.0005(6)
C5 0.0112(7) 0.0102(7) 0.0131(7) 0.0008(6) 0.0002(5) 0.0024(6)
C6 0.0106(7) 0.0187(8) 0.0102(6) 0.0028(7) 0.0006(6) 0.0012(5)
C7 0.0114(7) 0.0264(9) 0.0140(7) -0.0016(7) 0.0000(6) 0.0015(7)
C8 0.0210(8) 0.0187(9) 0.0190(8) 0.0051(7) 0.0052(7) -0.0005(7)
C9 0.0114(7) 0.0151(7) 0.0130(7) -0.0026(6) 0.0028(6) -0.0042(6)
C10 0.0159(8) 0.0192(8) 0.0217(8) 0.0028(7) 0.0026(7) -0.0053(7)
C11 0.0174(8) 0.0256(9) 0.0132(7) -0.0033(7) 0.0025(6) -0.0014(6)
C12 0.0138(8) 0.0122(7) 0.0130(7) -0.0005(6) -0.0021(6) 0.0002(6)
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
O8 S1 O7 . . 121.55(8) ?
O8 S1 O6 . . 110.42(7) ?
O7 S1 O6 . . 104.91(7) ?
O8 S1 N1 . . 103.04(8) ?
O7 S1 N1 . . 111.43(8) ?
O6 S1 N1 . . 104.37(7) ?
C1 O1 C5 . . 113.70(12) ?
C6 O2 C4 . . 107.21(11) ?
C3 O3 C6 . . 105.50(12) ?
C2 O4 C9 . . 106.66(12) ?
C1 O5 C9 . . 110.20(12) ?
C12 O6 S1 . . 117.09(10) ?
N2 N1 S1 . . 112.27(12) ?
N3 N2 N1 . . 173.36(19) ?
O1 C1 O5 . . 110.61(13) ?
O1 C1 C12 . . 105.31(13) ?
O5 C1 C12 . . 110.74(13) ?
O1 C1 C2 . . 114.60(13) ?
O5 C1 C2 . . 103.91(12) ?
C12 C1 C2 . . 111.80(13) ?
O4 C2 C3 . . 108.01(13) ?
O4 C2 C1 . . 103.56(12) ?
C3 C2 C1 . . 114.46(13) ?
O4 C2 H2 . . 110.2 ?
C3 C2 H2 . . 110.2 ?
C1 C2 H2 . . 110.2 ?
O3 C3 C2 . . 107.54(13) ?
O3 C3 C4 . . 104.57(12) ?
C2 C3 C4 . . 114.90(13) ?
O3 C3 H3 . . 109.9 ?
C2 C3 H3 . . 109.9 ?
C4 C3 H3 . . 109.9 ?
O2 C4 C5 . . 109.11(13) ?
O2 C4 C3 . . 103.78(12) ?
C5 C4 C3 . . 111.83(13) ?
O2 C4 H4 . . 110.6 ?
C5 C4 H4 . . 110.6 ?
C3 C4 H4 . . 110.6 ?
O1 C5 C4 . . 109.82(13) ?
O1 C5 H5A . . 109.7 ?
C4 C5 H5A . . 109.7 ?
O1 C5 H5B . . 109.7 ?
C4 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
O2 C6 O3 . . 103.74(12) ?
O2 C6 C8 . . 109.11(13) ?
O3 C6 C8 . . 108.07(14) ?
O2 C6 C7 . . 111.28(13) ?
O3 C6 C7 . . 110.49(13) ?
C8 C6 C7 . . 113.64(14) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O4 C9 O5 . . 104.59(11) ?
O4 C9 C10 . . 108.69(14) ?
O5 C9 C10 . . 109.45(13) ?
O4 C9 C11 . . 110.88(13) ?
O5 C9 C11 . . 109.83(13) ?
C10 C9 C11 . . 113.04(14) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O6 C12 C1 . . 107.89(13) ?
O6 C12 H12A . . 110.1 ?
C1 C12 H12A . . 110.1 ?
O6 C12 H12B . . 110.1 ?
C1 C12 H12B . . 110.1 ?
H12A C12 H12B . . 108.4 ?
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
S1 O8 . 1.4195(14) ?
S1 O7 . 1.4205(14) ?
S1 O6 . 1.5622(12) ?
S1 N1 . 1.6694(15) ?
O1 C1 . 1.4022(18) ?
O1 C5 . 1.4347(19) ?
O2 C6 . 1.4306(19) ?
O2 C4 . 1.4345(18) ?
O3 C3 . 1.4176(19) ?
O3 C6 . 1.4373(18) ?
O4 C2 . 1.4245(19) ?
O4 C9 . 1.4306(18) ?
O5 C1 . 1.4156(19) ?
O5 C9 . 1.4436(19) ?
O6 C12 . 1.4600(19) ?
N1 N2 . 1.272(2) ?
N2 N3 . 1.111(2) ?
C1 C12 . 1.515(2) ?
C1 C2 . 1.543(2) ?
C2 C3 . 1.518(2) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.551(2) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.512(2) ?
C4 H4 . 1.0000 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C8 . 1.505(2) ?
C6 C7 . 1.515(2) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.505(2) ?
C9 C11 . 1.525(2) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
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
C7 H7A O1 1_455 0.98 2.65 3.473(2) 141.3 no
C7 H7A O5 1_455 0.98 2.50 3.456(2) 164.8 no
C5 H5B O8 1_545 0.99 2.65 3.328(2) 125.5 no
C12 H12A O4 3_655 0.99 2.58 3.163(2) 117.4 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
O8 S1 O6 C12 . . . . -48.73(13) ?
O7 S1 O6 C12 . . . . 178.68(11) ?
N1 S1 O6 C12 . . . . 61.39(12) ?
O8 S1 N1 N2 . . . . -173.57(13) ?
O7 S1 N1 N2 . . . . -41.67(15) ?
O6 S1 N1 N2 . . . . 71.03(13) ?
C5 O1 C1 O5 . . . . -80.38(16) ?
C5 O1 C1 C12 . . . . 159.94(12) ?
C5 O1 C1 C2 . . . . 36.65(18) ?
C9 O5 C1 O1 . . . . 121.68(13) ?
C9 O5 C1 C12 . . . . -121.96(14) ?
C9 O5 C1 C2 . . . . -1.77(16) ?
C9 O4 C2 C3 . . . . -154.60(12) ?
C9 O4 C2 C1 . . . . -32.84(15) ?
O1 C1 C2 O4 . . . . -99.81(14) ?
O5 C1 C2 O4 . . . . 21.00(15) ?
C12 C1 C2 O4 . . . . 140.47(13) ?
O1 C1 C2 C3 . . . . 17.5(2) ?
O5 C1 C2 C3 . . . . 138.33(14) ?
C12 C1 C2 C3 . . . . -102.20(16) ?
C6 O3 C3 C2 . . . . -150.97(12) ?
C6 O3 C3 C4 . . . . -28.39(15) ?
O4 C2 C3 O3 . . . . -167.78(12) ?
C1 C2 C3 O3 . . . . 77.46(16) ?
O4 C2 C3 C4 . . . . 76.26(16) ?
C1 C2 C3 C4 . . . . -38.49(19) ?
C6 O2 C4 C5 . . . . 136.56(13) ?
C6 O2 C4 C3 . . . . 17.21(15) ?
O3 C3 C4 O2 . . . . 6.99(15) ?
C2 C3 C4 O2 . . . . 124.63(14) ?
O3 C3 C4 C5 . . . . -110.49(14) ?
C2 C3 C4 C5 . . . . 7.15(19) ?
C1 O1 C5 C4 . . . . -70.46(16) ?
O2 C4 C5 O1 . . . . -69.49(16) ?
C3 C4 C5 O1 . . . . 44.74(17) ?
C4 O2 C6 O3 . . . . -35.14(15) ?
C4 O2 C6 C8 . . . . -150.14(14) ?
C4 O2 C6 C7 . . . . 83.68(15) ?
C3 O3 C6 O2 . . . . 39.69(15) ?
C3 O3 C6 C8 . . . . 155.43(13) ?
C3 O3 C6 C7 . . . . -79.67(16) ?
C2 O4 C9 O5 . . . . 32.11(15) ?
C2 O4 C9 C10 . . . . 148.94(13) ?
C2 O4 C9 C11 . . . . -86.21(15) ?
C1 O5 C9 O4 . . . . -18.10(16) ?
C1 O5 C9 C10 . . . . -134.40(14) ?
C1 O5 C9 C11 . . . . 100.94(15) ?
S1 O6 C12 C1 . . . . -133.17(11) ?
O1 C1 C12 O6 . . . . 52.54(16) ?
O5 C1 C12 O6 . . . . -67.06(16) ?
C2 C1 C12 O6 . . . . 177.58(12) ?