#------------------------------------------------------------------------------
#$Date: 2023-07-15 03:47:13 +0200 (Sat, 15 Jul 2023) $
#$Revision: 285218 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022819.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_2022819
loop_
_publ_author_name
Vinaya,
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
Crystal structures of four organic salts of trihexyphenidyl at
90 K
;
_journal_coeditor_code VM2286
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023005960
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '2C20 H32 N O +, 2C5 H3 O2 S -, H2 O'
_chemical_formula_moiety '2(C20 H32 N O +), 2(C5 H3 O2 S -), H2 O'
_chemical_formula_sum 'C50 H72 N2 O7 S2'
_chemical_formula_weight 877.21
_chemical_name_common
;
Trihexyphenidylium thiophene-2-carboxylate hemihydrate
;
_chemical_name_systematic
;
1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium
thiophene-2-carboxylate hemihydrate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha 89.710(2)
_cell_angle_beta 81.600(2)
_cell_angle_gamma 88.977(2)
_cell_formula_units_Z 2
_cell_length_a 6.2765(3)
_cell_length_b 18.5390(13)
_cell_length_c 20.6383(14)
_cell_measurement_reflns_used 9857
_cell_measurement_temperature 90.0(2)
_cell_measurement_theta_max 27.48
_cell_measurement_theta_min 2.20
_cell_volume 2375.3(3)
_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) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELX (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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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 0.0485
_diffrn_reflns_av_unetI/netI 0.0333
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 78578
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.536
_diffrn_reflns_theta_min 1.995
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.164
_exptl_absorpt_correction_T_max 0.959
_exptl_absorpt_correction_T_min 0.908
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.226
_exptl_crystal_description 'cut block'
_exptl_crystal_F_000 948
_exptl_crystal_size_max 0.160
_exptl_crystal_size_mid 0.120
_exptl_crystal_size_min 0.110
_refine_diff_density_max 0.709
_refine_diff_density_min -0.302
_refine_ls_extinction_coef 0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick 2008)
;
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 603
_refine_ls_number_reflns 10922
_refine_ls_number_restraints 168
_refine_ls_restrained_S_all 1.031
_refine_ls_R_factor_all 0.0617
_refine_ls_R_factor_gt 0.0421
_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^)+(0.0315P)^2^+1.4676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0910
_refine_ls_wR_factor_ref 0.1014
_reflns_number_gt 8540
_reflns_number_total 10922
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2286sup1.cif
_cod_data_source_block IV
_cod_database_code 2022819
_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 0.974
_shelx_estimated_absorpt_t_max 0.982
_shelx_hkl_file
;
-1 0 0 756.195 15.3499 3
-1 0 0 765.367 15.5204 5
1 0 0 720.112 15.1255 3
-2 0 0 50.5994 4.30512 5
-2 0 0 52.2000 4.40965 3
-2 0 0 47.6965 1.86529 6
-2 0 0 50.4121 1.93716 6
-3 0 0 107.169 7.32978 3
-3 0 0 115.017 7.59387 5
-3 0 0 123.165 7.89833 4
-4 0 0 11.7012 3.53691 4
-4 0 0 7.77110 3.15141 3
-4 0 0 15.3024 3.97607 5
-5 0 0 937.378 29.9056 5
-5 0 0 897.700 29.5064 4
-5 0 0 937.141 29.2732 3
-6 0 0 200.309 14.5909 3
-6 0 0 211.971 15.2386 5
-6 0 0 197.854 14.9926 4
-7 0 0 5.76118 4.41457 3
-8 0 0 -1.2173 4.09809 4
-8 0 0 7.68309 6.68474 5
-8 1 0 26.7458 7.93034 5
-8 1 0 27.6205 6.66170 4
-7 1 0 3.57787 3.94549 3
-7 1 0 0.54321 4.31378 4
-7 1 0 1.87170 4.20373 5
-6 1 0 83.0479 9.57676 5
-6 1 0 84.6782 10.0838 3
-6 1 0 81.8857 9.28674 4
-5 1 0 62.4879 7.50433 4
-5 1 0 72.9523 8.23910 3
-5 1 0 83.1070 8.60950 5
-4 1 0 65.8255 6.80421 5
-4 1 0 64.5177 6.61137 4
-4 1 0 66.4865 6.72458 3
-3 1 0 424.586 15.0405 3
-3 1 0 399.667 14.3900 5
-3 1 0 408.810 14.4926 4
-2 1 0 33.9881 3.36236 5
-2 1 0 34.4549 3.52566 4
-2 1 0 33.1307 3.61955 3
1 -1 0 59.7806 2.99415 4
-1 1 0 66.0846 3.09993 4
-1 1 0 62.5338 1.85124 6
-1 1 0 64.4641 1.86254 6
-1 -1 0 2.10311 1.03254 3
-1 -1 0 4.54818 1.38276 5
-1 -1 0 1.73351 0.72956 6
-1 -1 0 2.12976 0.86198 6
1 1 0 2.07489 1.27254 5
1 1 0 2.60329 0.77221 6
1 1 0 2.50762 0.98105 3
-2 -1 0 2607.80 41.8423 6
-2 -1 0 2630.29 48.5455 5
-2 -1 0 2613.03 45.9128 3
-2 -1 0 2606.47 41.7375 6
2 1 0 2625.35 41.4556 6
2 1 0 2620.10 41.3136 6
2 1 0 2606.65 46.7572 3
-3 -1 0 1.53882 0.88758 6
-3 -1 0 0.13808 0.71628 6
-3 -1 0 2.48480 1.89243 3
-3 -1 0 1.34781 2.02844 5
3 1 0 0.86109 0.69516 6
3 1 0 -3.1562 1.36498 3
3 1 0 1.76838 0.71347 6
-4 -1 0 65.3135 7.14819 4
-4 -1 0 73.3016 6.84814 3
-4 -1 0 71.0563 7.15354 5
-4 -1 0 62.7563 3.09233 6
-4 -1 0 62.8601 3.06873 6
-5 -1 0 401.154 19.2667 4
-5 -1 0 397.838 19.0753 5
-5 -1 0 393.347 18.1036 3
-6 -1 0 302.266 17.3245 3
-6 -1 0 311.243 18.5608 4
-6 -1 0 308.076 17.8978 5
-7 -1 0 7.81794 4.81565 4
-7 -1 0 -0.9762 3.58095 3
-7 -1 0 -0.0533 1.91577 2
-7 -1 0 0.54115 2.04246 2
-7 -1 0 1.47814 3.99878 5
-8 -1 0 14.5052 5.98791 3
-8 -1 0 11.3557 6.92259 4
-8 -1 0 7.29775 6.73239 5
-8 2 0 15.2762 5.97221 4
-8 2 0 16.0961 6.52866 3
-8 2 0 16.7937 6.49396 5
-7 2 0 55.8156 8.93077 5
-7 2 0 51.0923 9.15450 3
-7 2 0 52.3249 8.73968 4
-6 2 0 8.12436 4.46604 5
-6 2 0 2.41647 3.15636 4
-6 2 0 -0.8857 3.79841 3
-5 2 0 100.072 9.22242 5
-5 2 0 94.6350 9.46427 3
-5 2 0 121.477 9.77388 4
-4 2 0 27.4050 4.80862 3
-4 2 0 23.3284 4.00396 5
-4 2 0 30.3443 4.64250 4
-3 2 0 101.354 7.49827 3
-3 2 0 104.976 6.85976 5
-3 2 0 100.141 6.56526 4
-2 2 0 520.843 9.62265 6
-2 2 0 526.842 13.5939 4
-2 2 0 496.842 9.52346 6
1 -2 0 4820.86 77.3005 1
-1 2 0 4730.19 78.9226 1
0 -2 0 1483.21 34.1985 1
0 2 0 1654.44 33.6566 1
-1 -2 0 66.6420 3.74309 6
-1 -2 0 73.2453 3.70448 6
-1 -2 0 73.2025 3.28222 2
-1 -2 0 76.6807 4.11581 3
-1 -2 0 69.3888 3.27996 2
-1 -2 0 71.0685 4.29306 5
1 2 0 68.0646 4.33758 5
1 2 0 67.6931 3.83875 6
1 2 0 74.7530 4.17327 3
1 2 0 72.0862 2.82159 2
1 2 0 70.3865 3.71356 6
-2 -2 0 13.4238 1.99073 6
-2 -2 0 8.85189 2.27348 3
-2 -2 0 10.7383 1.19738 2
-2 -2 0 15.6040 3.16187 5
-2 -2 0 8.13538 1.76786 6
-2 -2 0 13.7623 1.28013 2
2 2 0 9.89212 1.85012 6
2 2 0 11.9950 1.71102 6
2 2 0 13.5044 2.63385 3
2 2 0 13.3908 2.85209 5
-3 -2 0 4.97101 1.59815 6
-3 -2 0 4.87948 2.33265 3
-3 -2 0 2.70182 1.27220 6
-3 -2 0 6.88736 2.55803 5
3 2 0 5.89161 1.53107 6
3 2 0 6.04299 2.39428 3
3 2 0 5.79804 1.46133 6
-4 -2 0 305.642 14.1820 3
-4 -2 0 287.380 9.08967 6
-4 -2 0 304.554 15.1559 5
-4 -2 0 279.400 10.2390 6
4 2 0 291.760 7.58020 6
4 2 0 282.243 13.6647 3
4 2 0 271.455 7.28310 6
-5 -2 0 14.9585 4.55083 3
-5 -2 0 11.2597 2.07085 6
-5 -2 0 9.81940 4.23188 4
-5 -2 0 11.9700 1.96414 6
-5 -2 0 16.2973 4.95566 5
-6 -2 0 20.7817 6.27408 4
-6 -2 0 21.3360 6.06851 5
-6 -2 0 19.7827 3.26445 2
-6 -2 0 20.8520 6.06022 3
-7 -2 0 57.5458 8.75236 3
-7 -2 0 53.5935 9.30992 4
-7 -2 0 48.4476 5.16481 2
-7 -2 0 53.5306 8.57360 5
-7 -2 0 41.5059 5.24207 2
-8 -2 0 16.1633 6.19828 5
-8 -2 0 23.3794 3.81999 2
-8 -2 0 13.1154 6.49993 4
-7 3 0 32.2610 7.12644 5
-7 3 0 35.6623 7.61066 3
-7 3 0 24.4079 6.34919 4
-6 3 0 83.5663 9.91724 3
-6 3 0 62.8173 8.06535 5
-6 3 0 58.3937 8.13217 4
-5 3 0 202.296 13.5585 3
-5 3 0 216.289 12.4338 5
-5 3 0 217.685 12.1934 4
-4 3 0 297.287 13.0155 5
-4 3 0 275.435 14.2957 3
-4 3 0 285.912 12.6579 4
-3 3 0 156.748 4.11582 6
-3 3 0 163.642 7.98232 4
-3 3 0 156.336 4.19298 6
-3 3 0 158.199 7.92729 5
2 -3 0 381.237 8.66201 6
2 -3 0 381.074 8.85311 6
2 -3 0 386.184 10.9401 4
-2 3 0 383.272 10.8197 4
-2 3 0 380.462 9.35675 6
-2 3 0 386.913 9.26416 6
1 -3 0 3384.56 70.6271 1
-1 3 0 3472.75 64.5452 1
0 -3 0 60.3441 3.43175 2
0 -3 0 56.3466 3.32621 2
0 -3 0 62.5049 2.99717 5
0 -3 0 56.2754 3.80486 3
0 -3 0 56.9940 3.69534 6
0 -3 0 55.9591 3.30722 4
0 -3 0 55.7853 3.56584 6
0 3 0 56.3778 3.36561 2
0 3 0 62.5770 3.78299 6
0 3 0 60.3709 3.02584 5
0 3 0 64.6298 3.93223 6
0 3 0 59.5162 3.45576 2
0 3 0 59.3405 3.98436 3
-1 -3 0 2192.08 38.3684 6
-1 -3 0 2158.06 37.6925 2
-1 -3 0 2212.29 39.3402 6
-1 -3 0 2204.60 39.5198 3
-1 -3 0 2216.59 39.1240 5
1 3 0 2200.74 36.3384 2
1 3 0 2182.92 39.0454 6
1 3 0 2193.29 37.2100 2
1 3 0 2198.57 39.2747 5
1 3 0 2193.06 38.6094 6
-2 -3 0 20.4531 2.45443 2
-2 -3 0 21.4084 2.32706 2
-2 -3 0 20.4438 2.74407 6
-2 -3 0 25.5047 3.78585 5
-2 -3 0 22.1897 2.83540 6
-2 -3 0 22.6252 3.17656 3
2 3 0 21.7010 3.15459 3
2 3 0 22.2722 2.90927 6
2 3 0 29.9135 4.02900 5
-3 -3 0 209.805 6.86370 2
-3 -3 0 203.458 11.4663 5
-3 -3 0 221.194 8.74179 6
-3 -3 0 223.297 10.7060 3
-3 -3 0 211.281 8.48307 6
-3 -3 0 200.444 6.76484 2
3 3 0 214.675 8.21520 6
3 3 0 212.191 10.4492 3
3 3 0 234.763 8.69592 6
-4 -3 0 9.18696 2.19727 6
-4 -3 0 9.54851 3.61972 3
-4 -3 0 9.26915 1.90210 2
-4 -3 0 9.54426 2.26428 6
-4 -3 0 3.90888 3.33264 5
4 3 0 13.7860 4.15423 3
4 3 0 12.5238 2.33258 6
4 3 0 9.59805 2.05694 6
-5 -3 0 15.6389 5.26412 5
-5 -3 0 7.42287 2.23625 2
-5 -3 0 11.1416 3.99246 3
-5 -3 0 7.34053 3.96068 4
-5 -3 0 12.4362 2.64289 2
-5 -3 0 15.8567 3.05995 6
-5 -3 0 5.51146 2.03152 6
-6 -3 0 89.8705 10.4925 3
-6 -3 0 92.9191 6.54422 2
-6 -3 0 91.9324 6.49806 2
-6 -3 0 101.017 11.2966 4
-6 -3 0 97.9982 11.0547 5
-7 -3 0 2.73835 4.46758 3
-7 -3 0 9.28255 3.41893 2
-7 -3 0 1.04180 4.54144 4
-7 -3 0 4.66777 5.16314 5
-8 -3 0 2.52376 4.57794 4
-8 -3 0 -3.8181 3.65660 5
-7 4 0 9.85735 4.72574 3
-7 4 0 1.55802 4.11566 4
-7 4 0 6.55043 4.28170 5
-6 4 0 0.40784 3.20156 3
-6 4 0 0.98666 3.02777 5
-6 4 0 4.14364 3.24361 4
-5 4 0 19.9922 4.73462 4
-5 4 0 25.0073 5.00626 5
-5 4 0 31.0851 6.40759 3
-4 4 0 10.8839 3.20007 4
-4 4 0 14.2331 3.48849 5
-4 4 0 3.10852 3.37541 3
3 -4 0 222.446 5.61366 6
3 -4 0 218.189 5.55946 6
-3 4 0 222.471 6.95094 6
-3 4 0 228.267 9.41332 5
-3 4 0 225.068 9.41442 4
-3 4 0 217.201 6.82081 6
2 -4 0 23.8681 2.51135 6
2 -4 0 25.5034 2.54858 6
2 -4 0 23.1477 2.56687 4
-2 4 0 21.7037 2.60004 6
-2 4 0 24.0391 2.63394 6
-2 4 0 23.3089 2.65296 4
1 -4 0 1546.11 26.0820 2
1 -4 0 1554.62 26.0907 2
1 -4 0 1552.22 29.5494 6
1 -4 0 1577.44 26.9427 4
1 -4 0 1529.10 29.5301 6
1 -4 0 1564.96 26.1113 5
-1 4 0 1557.84 27.8849 2
-1 4 0 1546.23 27.2284 4
-1 4 0 1553.19 25.8096 5
-1 4 0 1552.80 27.7328 2
-1 4 0 1517.36 29.5256 6
-1 4 0 1549.99 29.8806 6
0 -4 0 424.005 10.4196 5
0 -4 0 418.140 11.4218 4
0 -4 0 453.912 11.7597 2
0 -4 0 421.751 12.3733 6
0 -4 0 431.349 12.3636 6
0 -4 0 426.299 11.5815 2
0 -4 0 436.142 12.8898 3
0 4 0 436.954 12.6682 6
0 4 0 433.533 12.4341 6
0 4 0 442.717 11.8809 2
0 4 0 423.850 11.5792 2
0 4 0 418.749 10.3666 5
0 4 0 425.398 12.7070 3
-1 -4 0 187.576 8.37629 3
-1 -4 0 188.207 8.09520 6
-1 -4 0 190.125 7.49380 2
-1 -4 0 190.901 8.18732 6
-1 -4 0 201.747 8.24765 5
-1 -4 0 182.902 7.45491 2
1 4 0 179.042 7.93860 6
1 4 0 190.600 8.17444 3
1 4 0 187.062 7.16480 2
1 4 0 175.636 7.89382 5
1 4 0 190.835 7.28594 2
1 4 0 181.269 8.08974 6
-2 -4 0 24.0613 3.26574 6
-2 -4 0 19.2568 3.78414 5
-2 -4 0 18.6172 2.86120 2
-2 -4 0 23.5258 2.82550 2
-2 -4 0 17.3441 3.44285 3
-2 -4 0 22.4992 3.25265 6
2 4 0 20.4199 1.86254 2
2 4 0 20.1805 3.06256 6
2 4 0 17.7794 2.91644 6
2 4 0 20.7164 3.61284 3
2 4 0 15.7236 1.80249 2
2 4 0 14.6909 3.34073 5
-3 -4 0 84.3777 8.84648 5
-3 -4 0 78.2261 5.06102 2
-3 -4 0 83.1159 5.94162 6
-3 -4 0 82.6430 5.86213 6
-3 -4 0 87.4678 5.24862 2
-3 -4 0 90.2827 7.25107 3
3 4 0 98.4614 8.18924 5
3 4 0 84.4577 5.79541 6
3 4 0 98.6130 7.47623 3
-4 -4 0 11.2951 2.71506 6
-4 -4 0 17.1120 3.06962 2
-4 -4 0 11.3558 2.64902 2
-4 -4 0 16.2183 4.19168 3
-4 -4 0 4.93750 3.36337 5
-4 -4 0 16.1362 3.11041 6
4 4 0 20.5024 4.46840 3
4 4 0 13.7656 2.49297 6
4 4 0 18.8018 2.98172 6
-5 -4 0 8.93071 2.66576 2
-5 -4 0 7.96008 2.42330 6
-5 -4 0 0.67946 2.17650 2
-5 -4 0 5.21937 2.27451 6
-5 -4 0 3.95575 3.70235 5
-5 -4 0 7.65936 3.99597 3
5 4 0 6.55891 2.24741 6
5 4 0 2.28148 3.92453 3
5 4 0 5.17932 2.03780 6
-6 -4 0 63.0201 9.02001 3
-6 -4 0 57.9050 4.70890 6
-6 -4 0 52.3027 4.68162 6
-6 -4 0 57.7664 5.88965 2
-6 -4 0 62.7289 9.69480 4
-6 -4 0 68.9476 9.85263 5
-6 -4 0 55.0252 5.84774 2
-7 -4 0 3.01536 3.03745 2
-7 -4 0 8.96347 4.59881 4
-7 -4 0 6.87386 5.06577 5
-7 -4 0 -9.8361 3.86613 3
-7 -4 0 2.27638 3.31051 2
-7 5 0 69.3890 8.89169 5
-7 5 0 49.1883 7.77548 4
-7 5 0 49.5479 9.42413 3
-6 5 0 -2.0628 3.05677 3
-6 5 0 5.13958 3.51198 4
-6 5 0 -0.4898 2.76064 5
-5 5 0 -1.8181 2.99675 3
-5 5 0 0.52624 2.17087 4
-4 5 0 59.6534 3.16278 6
-4 5 0 65.4781 3.20994 6
-4 5 0 57.9868 5.63187 4
-4 5 0 62.4516 5.58794 5
3 -5 0 142.757 5.76923 6
3 -5 0 143.881 5.64311 6
-3 5 0 141.990 6.30122 6
-3 5 0 137.653 6.29446 6
-3 5 0 128.639 6.96457 4
2 -5 0 1180.22 24.3615 6
2 -5 0 1179.75 23.1118 4
-2 5 0 1133.96 22.1597 5
-2 5 0 1162.36 21.8210 2
-2 5 0 1127.28 26.7845 6
-2 5 0 1150.25 21.6615 2
-2 5 0 1215.02 25.1858 6
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2 3 25 8.63802 5.90813 4
2 3 25 9.12911 6.55178 2
2 3 25 16.4276 6.79103 6
-3 -3 -25 8.56939 7.17316 2
-3 -3 -25 11.0139 7.12140 3
3 3 25 9.97506 6.83911 2
3 3 25 22.3631 9.31342 6
3 3 25 13.8928 6.60698 4
1 -4 -25 53.8862 14.8114 6
1 -4 -25 71.5122 8.67073 3
1 -4 -25 63.5393 12.1004 2
-1 4 25 86.4590 12.9118 2
-1 4 25 56.3850 12.8437 6
-1 4 25 52.1845 12.2667 4
0 -4 -25 32.0868 7.76724 3
0 -4 -25 17.5625 8.35121 2
0 -4 -25 33.0129 10.4335 6
0 4 25 28.2965 9.88093 6
0 4 25 29.2236 8.30295 4
-1 -4 -25 10.7575 5.45624 3
-1 -4 -25 7.73612 7.53648 6
-1 -4 -25 -1.1257 5.78234 2
1 4 25 11.7822 6.59829 4
1 4 25 1.29204 7.25860 6
1 4 25 7.11285 5.82446 2
-2 -4 -25 -1.0291 5.01668 6
-2 -4 -25 3.01868 5.76176 3
2 4 25 -3.8508 6.52257 6
2 4 25 -2.1458 5.74437 2
2 4 25 2.62544 6.66492 4
-3 -4 -25 56.0402 11.9725 3
3 4 25 72.9295 11.8751 2
3 4 25 54.0319 12.4478 6
3 4 25 54.5758 11.7771 4
1 -5 -25 29.6872 6.23033 3
1 -5 -25 16.6231 9.38109 6
1 -5 -25 10.9060 8.74472 2
-1 5 25 21.4904 7.34284 2
-1 5 25 19.0739 8.44992 4
-1 5 25 13.5901 9.46694 6
0 -5 -25 21.7785 9.58827 6
0 -5 -25 20.1883 8.32517 2
0 -5 -25 20.8811 6.52593 3
0 5 25 23.5569 9.41173 2
-1 -5 -25 70.3477 11.7482 3
-1 -5 -25 84.9427 15.3189 6
-1 -5 -25 65.5101 12.1271 2
1 5 25 82.4002 12.7566 4
1 5 25 84.8659 12.8990 2
1 5 25 79.4101 12.4816 6
-2 -5 -25 106.911 17.7764 6
-2 -5 -25 103.561 16.0428 3
2 5 25 106.283 16.8311 6
2 5 25 104.044 16.2069 2
2 5 25 88.7235 15.1097 4
-3 -5 -25 7.57652 7.71577 3
3 5 25 9.64814 10.0636 6
3 5 25 10.3608 6.22486 2
3 5 25 1.65895 6.27127 4
1 -6 -25 6.24883 6.47371 3
-1 6 25 17.3568 8.69798 4
0 -6 -25 14.2947 7.98959 3
0 -6 -25 13.1268 9.31436 6
0 -6 -25 27.1894 9.47803 2
0 6 25 25.9816 10.1361 4
0 6 25 21.1015 8.88350 2
0 6 25 27.6468 9.42959 6
-1 -6 -25 10.7877 6.37654 6
-1 -6 -25 9.98545 6.34216 3
-1 -6 -25 -0.9433 6.76526 2
1 6 25 4.07251 6.41002 6
1 6 25 15.7933 8.79888 4
-2 -6 -25 43.7591 11.0987 2
-2 -6 -25 32.9548 10.0959 3
-2 -6 -25 39.1559 10.8656 6
2 6 25 28.5945 10.7027 4
2 6 25 37.4613 11.4876 6
2 6 25 37.3328 9.69883 2
-3 -6 -25 115.037 14.9964 3
-3 -6 -25 109.621 16.2342 2
-3 -6 -25 113.368 17.7566 6
3 6 25 120.376 13.7694 2
3 6 25 117.006 17.4179 4
3 6 25 117.664 15.6390 6
0 -7 -25 4.02489 7.76003 2
0 -7 -25 15.9730 7.50327 6
0 7 25 5.13845 7.81773 4
0 7 25 20.8586 7.42922 2
-1 -7 -25 29.1963 10.7105 2
-1 -7 -25 52.1933 13.7524 6
-1 -7 -25 69.2130 11.8547 3
1 7 25 52.1220 14.0517 6
1 7 25 62.0629 14.3837 4
-2 -7 -25 145.665 19.5052 6
-2 -7 -25 138.983 15.5082 2
-2 -7 -25 137.668 17.5371 3
2 7 25 124.052 18.0036 6
2 7 25 143.675 16.2870 2
0 -8 -25 -1.5916 6.45111 6
0 -8 -25 5.96524 7.29702 3
0 8 25 5.93532 7.34861 4
0 8 25 -0.2876 6.44339 6
-1 -8 -25 11.8553 9.81712 6
-1 -8 -25 9.25294 8.40929 2
-1 -8 -25 9.99064 9.07338 3
1 8 25 9.74702 8.17363 4
1 8 25 19.6039 7.79310 6
1 8 25 13.8108 8.35936 2
-2 -8 -25 85.9631 13.6178 2
-2 -8 -25 52.2741 14.6293 6
-2 -8 -25 65.3094 11.4417 3
2 8 25 74.4271 12.9288 6
2 8 25 66.8069 13.7322 4
2 8 25 53.7646 12.8630 2
-1 5 -26 110.752 13.2592 3
-1 5 -26 110.222 15.8237 6
1 -5 26 111.240 13.1906 4
1 -5 26 97.2794 14.2288 6
-2 5 -26 14.4743 9.68760 6
-2 5 -26 2.80500 7.07435 3
-2 5 -26 6.76426 8.47355 2
2 -5 26 7.63797 7.13314 4
2 -5 26 -12.541 5.52684 6
0 4 -26 -2.0615 4.81362 3
0 4 -26 6.12583 5.85641 2
0 4 -26 -2.3043 5.89984 6
0 -4 26 -0.1365 5.54738 2
0 -4 26 11.1000 5.74971 4
-1 4 -26 8.23885 7.37314 2
-1 4 -26 8.14643 7.32803 6
-1 4 -26 5.26784 7.13692 3
1 -4 26 -2.5815 5.29569 6
1 -4 26 16.6424 6.67387 4
-2 4 -26 5.03119 5.77812 3
-2 4 -26 5.67518 5.35738 2
2 -4 26 5.53790 6.23829 6
2 -4 26 9.40618 6.66952 2
2 -4 26 4.79180 5.27995 4
0 3 -26 17.5172 7.68118 6
0 3 -26 8.70773 6.79552 2
0 3 -26 -0.2397 4.13980 3
0 -3 26 7.25063 6.48471 2
0 -3 26 3.35108 5.66868 4
0 -3 26 11.8453 8.64291 6
-1 3 -26 25.1691 8.45575 3
-1 3 -26 32.7081 10.7237 6
1 -3 26 32.6697 8.79365 4
1 -3 26 26.2563 10.5317 6
-2 3 -26 6.80992 5.11994 3
-2 3 -26 5.84501 6.51105 2
2 -3 26 3.48814 7.15627 2
2 -3 26 0.13800 6.36808 6
2 -3 26 -2.4056 5.58793 4
0 2 -26 29.8320 9.38654 2
0 2 -26 37.0171 7.34277 3
0 2 -26 40.4365 10.5085 6
0 -2 26 33.8616 8.64902 4
0 -2 26 25.5517 9.43230 2
0 -2 26 37.0025 9.05264 6
-1 2 -26 16.8511 8.22626 6
-1 2 -26 9.09634 5.79360 3
1 -2 26 9.01177 7.80601 6
1 -2 26 15.3119 7.70681 2
1 -2 26 6.60865 6.87885 4
-2 2 -26 2.39215 7.53092 2
-2 2 -26 14.0618 5.48030 3
-2 2 -26 2.67137 8.47441 6
2 -2 26 -4.9345 5.41291 2
2 -2 26 8.95255 5.16676 4
2 -2 26 7.67572 7.98172 6
-3 2 -26 4.13539 4.83729 3
0 1 -26 2.66299 5.94550 3
0 1 -26 0.88416 6.92490 2
0 1 -26 14.7408 7.24471 6
0 -1 26 11.5358 6.37732 6
0 -1 26 9.24129 7.02713 4
0 -1 26 7.75394 8.16818 2
-1 1 -26 1.88319 7.34614 6
-1 1 -26 4.51191 7.29803 2
-1 1 -26 6.68853 5.97096 3
1 -1 26 9.41268 6.51841 6
1 -1 26 3.69474 7.33433 4
1 -1 26 11.2925 7.04560 2
-2 1 -26 26.7571 9.08704 6
-2 1 -26 26.9758 9.12606 3
-2 1 -26 12.3003 9.30226 2
2 -1 26 17.6339 8.53739 2
2 -1 26 29.8412 8.76474 6
2 -1 26 17.8186 7.54966 4
-3 1 -26 31.0314 9.04610 6
-3 1 -26 27.6148 8.07806 3
-3 1 -26 26.9665 7.41904 2
3 -1 26 24.0724 9.22508 4
3 -1 26 28.9314 11.6000 6
0 0 -26 1.16383 5.55504 6
0 0 -26 3.26590 4.84514 3
0 0 26 -2.2511 5.93165 2
0 0 26 -2.9485 6.32623 6
0 0 26 -7.5169 5.73626 4
-1 0 -26 4.56293 6.22490 2
-1 0 -26 4.08587 5.04549 3
-1 0 -26 4.06967 5.28565 6
1 0 26 6.60423 5.43835 4
1 0 26 6.48543 6.15372 6
1 0 26 2.93480 6.35820 2
-2 0 -26 3.35771 5.46162 2
-2 0 -26 10.7735 7.55016 6
-2 0 -26 -0.7974 5.57742 3
2 0 26 4.39243 5.87759 6
2 0 26 6.03409 5.20777 4
2 0 26 -4.7527 5.45822 2
-3 0 -26 17.7982 7.34380 3
-3 0 -26 15.2869 8.20199 6
-3 0 -26 8.58844 9.13701 2
3 0 26 -2.1742 6.05929 4
3 0 26 1.33189 7.32795 2
3 0 26 18.0831 7.73187 6
0 -1 -26 0.17454 4.12122 3
0 -1 -26 3.91655 6.79331 6
0 -1 -26 -9.0085 5.49682 2
0 1 26 -6.4126 3.95973 2
0 1 26 4.73997 5.92118 6
0 1 26 4.35804 6.13986 4
-1 -1 -26 46.1109 9.58426 3
-1 -1 -26 50.9211 10.8277 2
-1 -1 -26 39.4846 10.6964 6
1 1 26 37.9721 11.4024 6
1 1 26 43.9023 11.8049 4
-2 -1 -26 5.79303 5.23433 6
-2 -1 -26 3.09443 5.79476 3
-2 -1 -26 -2.0892 5.61942 2
2 1 26 8.59426 6.30938 4
2 1 26 -3.4003 6.32217 6
-3 -1 -26 7.20296 6.38247 3
-3 -1 -26 -9.4796 5.04320 2
-3 -1 -26 7.93179 6.82272 6
3 1 26 7.95052 6.90690 6
3 1 26 -0.0886 5.89164 4
3 1 26 -8.6338 4.88267 2
0 -2 -26 6.13287 7.42030 6
0 -2 -26 0.75816 7.50364 2
0 -2 -26 10.7835 6.05592 3
0 2 26 2.56365 7.12277 2
-1 -2 -26 -1.3471 5.27029 3
-1 -2 -26 2.04420 5.35898 6
1 2 26 -5.9057 4.47205 6
1 2 26 1.46918 4.81606 4
-2 -2 -26 23.6209 8.29907 2
-2 -2 -26 32.6085 9.51979 6
-2 -2 -26 21.5341 7.82625 3
2 2 26 27.6478 8.79890 6
2 2 26 15.1780 8.79777 2
2 2 26 21.6575 7.98286 4
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-3 -2 -26 35.0168 10.9437 3
-3 -2 -26 27.5768 8.73504 2
3 2 26 28.9790 9.85965 4
3 2 26 24.9581 12.0109 6
0 -3 -26 3.80167 6.18680 6
0 -3 -26 -5.9558 5.78846 2
0 -3 -26 5.08543 4.48880 3
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0 3 26 1.14408 5.74337 4
-1 -3 -26 0.04093 6.29204 6
-1 -3 -26 -0.3648 7.01890 2
-1 -3 -26 1.53898 5.26571 3
1 3 26 -10.594 5.69669 4
1 3 26 -7.5328 6.21731 6
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2 3 26 27.1862 8.11299 2
2 3 26 15.7919 9.27675 4
2 3 26 15.7239 8.51768 6
0 -4 -26 11.8484 6.47744 2
0 -4 -26 9.26636 8.56511 6
0 -4 -26 5.91469 4.65786 3
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-1 -4 -26 4.71476 5.17918 3
-1 -4 -26 4.14859 6.85798 6
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1 4 26 4.87838 6.55307 2
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-1 -5 -26 109.701 13.5240 3
-1 -5 -26 100.079 14.6054 6
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1 5 26 102.069 14.4800 6
1 5 26 103.477 15.6012 2
-2 -5 -26 19.6554 8.35852 6
-2 -5 -26 4.98609 7.94990 3
-2 -5 -26 -4.7949 6.37535 2
2 5 26 35.0816 9.72603 6
2 5 26 0.83478 8.05533 2
-1 -6 -26 4.08772 5.33348 3
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0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 57591
_shelx_res_file
;
TITL m22312 : space group P1bar
m22312.res
created by SHELXL-2019/2 at 11:20:59 on 28-Jun-2023
CELL 0.71073 6.2765 18.5390 20.6383 89.710 81.600 88.977
ZERR 2 0.0003 0.0013 0.0014 0.002 0.002 0.002
LATT 1
SFAC C H N O S
UNIT 100 144 4 14 4
TEMP -183
SIZE 0.16 0.12 0.11
REM FORM cut block
REM COLR colourless
REM The unit cell almost transforms to monoclinic C, but is triclinic and
REM remains triclinic on warming to a little below RT.
L.S. 10
BOND $H
LIST 4
ACTA
CONF
REM Instructions for potential hydrogen bonds
EQIV $1 x+1, y, z
HTAB O1A O2C_$1
HTAB N1A O1C
HTAB N1A O2C
HTAB C4A S1D'_$1
EQIV $2 x-1, y, z
HTAB C4A O1A_$2
HTAB C5A O2D
HTAB C8A O2C_$1
HTAB O1B O1W
HTAB N1B O1D
HTAB C3B O1W
EQIV $3 -x, -y, -z+1
HTAB C4B S1C_$3
HTAB C4B S1C'_$3
HTAB C3C' S1C'_$1
HTAB O1W O1D_$1
HTAB O1W S1D'_$1
HTAB O1W O2D
HTAB
REM Conformation-defining torsion angles:
RTAB tors O1a C1a C2a C3a
RTAB tors C1a C2a C3a N1a
RTAB tors C2a C3a N1a C4a
RTAB tors O1a C1a C9a C10a
RTAB tors O1a C1a C15a C16a
RTAB tors O1b C1b C2b C3b
RTAB tors C1b C2b C3b N1b
RTAB tors C2b C3b N1b C4b
RTAB tors O1b C1b C9b C10b
RTAB tors O1b C1b C15b C16b
FMAP 2
PLAN 5
WGHT 0.031500 1.467600
EXTI 0.002455
FVAR 0.55956 0.79450 0.95286
O1A 4 1.010177 0.316845 0.706490 11.00000 0.02833 0.02327 =
0.03126 0.00180 0.00452 0.00169
H1OA 2 1.022887 0.263439 0.711281 11.00000 -1.50000
N1A 3 0.520347 0.233996 0.631559 11.00000 0.02089 0.01773 =
0.02208 0.00434 0.00043 -0.00064
H1NA 2 0.452951 0.203644 0.664196 11.00000 -1.20000
C1A 1 0.813862 0.343147 0.744074 11.00000 0.02547 0.02092 =
0.02610 0.00295 0.00042 0.00076
C2A 1 0.630950 0.294223 0.730277 11.00000 0.03074 0.01893 =
0.02566 0.00404 -0.00179 -0.00275
AFIX 23
H2AA 2 0.675790 0.243307 0.735486 11.00000 -1.20000
H2AB 2 0.502954 0.303999 0.763355 11.00000 -1.20000
AFIX 0
C3A 1 0.567301 0.304073 0.662110 11.00000 0.02987 0.01632 =
0.03075 0.00324 -0.00433 -0.00277
AFIX 23
H3AA 2 0.438076 0.335988 0.665222 11.00000 -1.20000
H3AB 2 0.685613 0.328097 0.633470 11.00000 -1.20000
AFIX 0
C4A 1 0.368956 0.245311 0.582641 11.00000 0.02287 0.02414 =
0.02426 0.00703 -0.00230 0.00201
AFIX 23
H4AA 2 0.433679 0.278891 0.548123 11.00000 -1.20000
H4AB 2 0.233164 0.267659 0.604615 11.00000 -1.20000
AFIX 0
C5A 1 0.319599 0.174821 0.551422 11.00000 0.02745 0.03115 =
0.02154 0.00370 -0.00394 -0.00279
AFIX 23
H5AA 2 0.225973 0.184592 0.517602 11.00000 -1.20000
H5AB 2 0.240637 0.143179 0.585165 11.00000 -1.20000
AFIX 0
C6A 1 0.525715 0.136327 0.520135 11.00000 0.03701 0.02816 =
0.02395 -0.00098 -0.00004 0.00001
AFIX 23
H6AA 2 0.490413 0.088829 0.503153 11.00000 -1.20000
H6AB 2 0.596577 0.165251 0.482910 11.00000 -1.20000
AFIX 0
C7A 1 0.677555 0.125939 0.570597 11.00000 0.03245 0.02559 =
0.02737 0.00021 0.00153 0.00627
AFIX 23
H7AA 2 0.611910 0.092930 0.605468 11.00000 -1.20000
H7AB 2 0.814144 0.103430 0.549390 11.00000 -1.20000
AFIX 0
C8A 1 0.724695 0.197242 0.600844 11.00000 0.01998 0.02787 =
0.02553 0.00441 0.00068 0.00309
AFIX 23
H8AA 2 0.819660 0.188632 0.634514 11.00000 -1.20000
H8AB 2 0.801136 0.228876 0.566611 11.00000 -1.20000
AFIX 0
C9A 1 0.781850 0.420501 0.721324 11.00000 0.03037 0.01900 =
0.02281 -0.00021 -0.00708 -0.00051
C10A 1 0.954074 0.459349 0.689733 11.00000 0.02930 0.02584 =
0.02738 -0.00019 -0.00647 -0.00150
AFIX 43
H10A 2 1.092921 0.437141 0.681494 11.00000 -1.20000
AFIX 0
C11A 1 0.926232 0.529974 0.670085 11.00000 0.04373 0.02656 =
0.02689 0.00384 -0.00757 -0.00977
AFIX 43
H11A 2 1.046247 0.555952 0.649098 11.00000 -1.20000
AFIX 0
C12A 1 0.725065 0.562922 0.680798 11.00000 0.04993 0.01974 =
0.03064 0.00301 -0.01418 -0.00129
AFIX 43
H12A 2 0.706126 0.611106 0.666536 11.00000 -1.20000
AFIX 0
C13A 1 0.551558 0.525416 0.712368 11.00000 0.03692 0.02368 =
0.03373 -0.00223 -0.01184 0.00644
AFIX 43
H13A 2 0.412744 0.547731 0.719791 11.00000 -1.20000
AFIX 0
C14A 1 0.580410 0.454987 0.733252 11.00000 0.03059 0.02346 =
0.03007 0.00094 -0.00460 -0.00224
AFIX 43
H14A 2 0.461284 0.429938 0.755983 11.00000 -1.20000
AFIX 0
C15A 1 0.833980 0.342937 0.818708 11.00000 0.03072 0.02470 =
0.02325 0.00381 -0.00056 -0.00111
AFIX 13
H15A 2 0.705784 0.370056 0.841580 11.00000 -1.20000
AFIX 0
C16A 1 0.831792 0.267991 0.849523 11.00000 0.04951 0.03056 =
0.02546 0.00483 -0.00342 -0.00342
AFIX 23
H16A 2 0.954228 0.238918 0.827028 11.00000 -1.20000
H16B 2 0.697018 0.243715 0.843341 11.00000 -1.20000
AFIX 0
C17A 1 0.847772 0.271396 0.922682 11.00000 0.07727 0.04429 =
0.02855 0.01028 -0.00799 -0.00428
AFIX 23
H17A 2 0.718855 0.296857 0.945739 11.00000 -1.20000
H17B 2 0.850162 0.221762 0.940516 11.00000 -1.20000
AFIX 0
C18A 1 1.047646 0.309930 0.935498 11.00000 0.07567 0.04176 =
0.03510 0.00417 -0.02223 0.00145
AFIX 23
H18A 2 1.177279 0.282055 0.916199 11.00000 -1.20000
H18B 2 1.048795 0.313333 0.983302 11.00000 -1.20000
AFIX 0
C19A 1 1.053396 0.385022 0.905910 11.00000 0.06210 0.03682 =
0.03540 -0.00013 -0.02108 0.00090
AFIX 23
H19A 2 1.190434 0.408055 0.911702 11.00000 -1.20000
H19B 2 0.933691 0.414674 0.929198 11.00000 -1.20000
AFIX 0
C20A 1 1.033410 0.382683 0.832601 11.00000 0.03731 0.02980 =
0.03432 0.00441 -0.01077 -0.00113
AFIX 23
H20A 2 1.027564 0.432667 0.815760 11.00000 -1.20000
H20B 2 1.163368 0.358562 0.808711 11.00000 -1.20000
AFIX 0
O1B 4 0.620511 0.221689 0.189050 11.00000 0.01692 0.02625 =
0.02032 -0.00245 -0.00427 0.00113
H1OB 2 0.612227 0.241062 0.228130 11.00000 -1.50000
N1B 3 0.104738 0.124684 0.306226 11.00000 0.01629 0.01703 =
0.02064 0.00094 -0.00129 -0.00032
H1NB 2 0.046814 0.167384 0.328285 11.00000 -1.20000
C1B 1 0.418786 0.236778 0.166632 11.00000 0.01528 0.02223 =
0.01939 0.00099 -0.00287 0.00008
C2B 1 0.233861 0.217379 0.221648 11.00000 0.01806 0.02026 =
0.01930 0.00114 -0.00192 -0.00001
AFIX 23
H2BA 2 0.216467 0.255748 0.255292 11.00000 -1.20000
H2BB 2 0.097312 0.214315 0.203195 11.00000 -1.20000
AFIX 0
C3B 1 0.281459 0.145810 0.253030 11.00000 0.01711 0.02172 =
0.02304 0.00228 0.00219 -0.00007
AFIX 23
H3BA 2 0.301071 0.107825 0.219030 11.00000 -1.20000
H3BB 2 0.417797 0.149268 0.271543 11.00000 -1.20000
AFIX 0
C4B 1 -0.073885 0.088882 0.278773 11.00000 0.02073 0.02361 =
0.02957 -0.00386 -0.00466 -0.00309
AFIX 23
H4BA 2 -0.015542 0.046408 0.252701 11.00000 -1.20000
H4BB 2 -0.136153 0.122889 0.249186 11.00000 -1.20000
AFIX 0
C5B 1 -0.249054 0.065031 0.332560 11.00000 0.02026 0.02580 =
0.04743 -0.00569 0.00295 -0.00430
AFIX 23
H5BA 2 -0.359215 0.038520 0.312913 11.00000 -1.20000
H5BB 2 -0.319904 0.108110 0.354948 11.00000 -1.20000
AFIX 0
C6B 1 -0.160860 0.017066 0.382369 11.00000 0.03622 0.02648 =
0.04286 0.00470 0.01674 -0.00357
AFIX 23
H6BA 2 -0.277625 0.005040 0.418224 11.00000 -1.20000
H6BB 2 -0.102964 -0.028468 0.361313 11.00000 -1.20000
AFIX 0
C7B 1 0.016057 0.055943 0.409824 11.00000 0.03803 0.03108 =
0.02842 0.01002 0.00515 0.00754
AFIX 23
H7BA 2 -0.044944 0.099505 0.433733 11.00000 -1.20000
H7BB 2 0.077591 0.024010 0.441205 11.00000 -1.20000
AFIX 0
C8B 1 0.192115 0.077607 0.355512 11.00000 0.02301 0.02584 =
0.02620 0.00610 -0.00215 0.00481
AFIX 23
H8BA 2 0.304572 0.103759 0.374417 11.00000 -1.20000
H8BB 2 0.259651 0.033774 0.333591 11.00000 -1.20000
AFIX 0
C9B 1 0.412452 0.189468 0.106591 11.00000 0.02142 0.02033 =
0.01797 0.00117 -0.00091 -0.00383
C10B 1 0.595523 0.150905 0.078538 11.00000 0.02237 0.03386 =
0.02543 -0.00502 -0.00172 -0.00358
AFIX 43
H10B 2 0.723935 0.153051 0.097723 11.00000 -1.20000
AFIX 0
C11B 1 0.592014 0.109367 0.022801 11.00000 0.02866 0.03836 =
0.03038 -0.01121 0.00181 -0.00120
AFIX 43
H11B 2 0.717322 0.082911 0.004555 11.00000 -1.20000
AFIX 0
C12B 1 0.407599 0.106329 -0.006187 11.00000 0.03895 0.03491 =
0.02200 -0.00634 -0.00219 -0.00836
AFIX 43
H12B 2 0.406621 0.078639 -0.044746 11.00000 -1.20000
AFIX 0
C13B 1 0.224533 0.143781 0.021198 11.00000 0.03075 0.02706 =
0.02456 0.00200 -0.00936 -0.00779
AFIX 43
H13B 2 0.097227 0.141749 0.001444 11.00000 -1.20000
AFIX 0
C14B 1 0.225784 0.184372 0.077455 11.00000 0.02415 0.02294 =
0.02387 0.00107 -0.00436 -0.00260
AFIX 43
H14B 2 0.098002 0.209034 0.096422 11.00000 -1.20000
AFIX 0
C15B 1 0.410462 0.318837 0.150732 11.00000 0.01983 0.02167 =
0.02006 0.00015 -0.00346 -0.00207
AFIX 13
H15B 2 0.439976 0.344282 0.191012 11.00000 -1.20000
AFIX 0
C16B 1 0.589994 0.340170 0.096336 11.00000 0.02420 0.02944 =
0.02848 0.00421 -0.00047 -0.00309
AFIX 23
H16C 2 0.565023 0.317958 0.054636 11.00000 -1.20000
H16D 2 0.729811 0.321623 0.106890 11.00000 -1.20000
AFIX 0
C17B 1 0.599231 0.422167 0.088109 11.00000 0.03039 0.03089 =
0.03432 0.00741 -0.00171 -0.00844
AFIX 23
H17C 2 0.638612 0.443979 0.128317 11.00000 -1.20000
H17D 2 0.712094 0.434314 0.051163 11.00000 -1.20000
AFIX 0
C18B 1 0.384108 0.453599 0.075133 11.00000 0.03916 0.02795 =
0.03900 0.00994 -0.00707 -0.00457
AFIX 23
H18C 2 0.353857 0.436755 0.032005 11.00000 -1.20000
H18D 2 0.391733 0.506885 0.073601 11.00000 -1.20000
AFIX 0
C19B 1 0.201816 0.431260 0.128125 11.00000 0.02763 0.02578 =
0.03537 0.00386 -0.00714 0.00116
AFIX 23
H19C 2 0.062788 0.449334 0.116573 11.00000 -1.20000
H19D 2 0.222369 0.453327 0.170305 11.00000 -1.20000
AFIX 0
C20B 1 0.194946 0.349163 0.135791 11.00000 0.02303 0.02559 =
0.02577 0.00210 -0.00459 -0.00181
AFIX 23
H20C 2 0.079550 0.336296 0.171769 11.00000 -1.20000
H20D 2 0.160938 0.327335 0.094916 11.00000 -1.20000
AFIX 0
FLAT C1C C2C' C3C' C4C' C5C' S1C'
O1C 4 0.385364 0.135394 0.725204 11.00000 0.02903 0.03412 =
0.03050 0.01204 -0.00433 -0.00949
O2C 4 0.055857 0.171011 0.708306 11.00000 0.03698 0.02303 =
0.03014 0.00392 -0.00334 0.00528
SAME 0.020 C1C C2C' C3C' C5C' C4C' S1C'
EADP C2C C2C'
EADP C3C S1C'
EADP C4C C4C'
EADP C5C C5C'
EADP S1C C3C'
RIGU 0.001 C1C > C3C'
C1C 1 0.182853 0.134574 0.737473 11.00000 0.03115 0.01767 =
0.02045 -0.00031 -0.00204 -0.00351
PART 1
C2C 1 0.083562 0.085718 0.790770 21.00000 0.03162 0.01947 =
0.01888 -0.00056 -0.00181 -0.00465
C3C 1 -0.130897 0.075602 0.811604 21.00000 0.03438 0.02750 =
0.03259 -0.00008 0.00061 -0.00488
AFIX 43
H3C 2 -0.242434 0.101251 0.794336 21.00000 -1.20000
AFIX 0
C4C 1 -0.169650 0.022121 0.862330 21.00000 0.02745 0.02863 =
0.02421 -0.00361 -0.00092 -0.00521
AFIX 43
H4C 2 -0.308005 0.005622 0.880602 21.00000 -1.20000
AFIX 0
C5C 1 0.018533 -0.001584 0.880553 21.00000 0.02847 0.02744 =
0.02044 0.00623 -0.00050 -0.01033
AFIX 43
H5C 2 0.026038 -0.034526 0.915589 21.00000 -1.20000
AFIX 0
S1C 5 0.244280 0.034153 0.833600 21.00000 0.03469 0.03089 =
0.02409 0.01093 -0.01307 -0.01181
PART 2
C2C' 1 0.091571 0.085367 0.790825 -21.00000 0.03162 0.01947 =
0.01888 -0.00056 -0.00181 -0.00465
S1C' 5 -0.181915 0.076154 0.808093 -21.00000 0.03438 0.02750 =
0.03259 -0.00008 0.00061 -0.00488
C4C' 1 -0.133968 0.020607 0.872683 -21.00000 0.02745 0.02863 =
0.02421 -0.00361 -0.00092 -0.00521
AFIX 43
H4C' 2 -0.248531 0.004734 0.904501 -21.00000 -1.20000
AFIX 0
C5C' 1 0.071290 0.000975 0.875896 -21.00000 0.02847 0.02744 =
0.02044 0.00623 -0.00050 -0.01033
AFIX 43
H5C' 2 0.117994 -0.033274 0.905439 -21.00000 -1.20000
AFIX 0
C3C' 1 0.212512 0.042110 0.825245 -21.00000 0.03469 0.03089 =
0.02409 0.01093 -0.01307 -0.01181
AFIX 43
H3C' 2 0.365342 0.038728 0.817909 -21.00000 -1.20000
AFIX 0
PART 0
FLAT C1D C2D' C3D' C4D' C5D' S1D'
O1D 4 -0.077965 0.236540 0.373475 11.00000 0.02361 0.02753 =
0.02815 -0.00840 -0.00514 0.00507
O2D 4 0.222753 0.260321 0.414588 11.00000 0.01961 0.03741 =
0.03473 0.00294 -0.00526 0.00482
SAME 0.020 C1D C2D' C3D' C5D' C4D' S1D'
EADP C2D C2D'
EADP C3D S1D'
EADP C4D C4D'
EADP C5D C5D'
EADP S1D C3D'
RIGU C1D > C3D'
C1D 1 0.029067 0.271384 0.410288 11.00000 0.02098 0.02207 =
0.01942 0.00517 -0.00168 -0.00054
PART 1
C2D 1 -0.091939 0.329076 0.450966 31.00000 0.02248 0.01769 =
0.01817 0.00420 -0.00288 -0.00359
C3D 1 -0.297327 0.352644 0.452504 31.00000 0.02373 0.02333 =
0.02738 -0.00102 -0.00265 -0.00186
AFIX 43
H3D 2 -0.393171 0.332453 0.426189 31.00000 -1.20000
AFIX 0
C4D 1 -0.357411 0.409970 0.496665 31.00000 0.02729 0.01850 =
0.02716 -0.00069 0.00128 -0.00131
AFIX 43
H4D 2 -0.496068 0.432443 0.503224 31.00000 -1.20000
AFIX 0
C5D 1 -0.192386 0.428958 0.528568 31.00000 0.03664 0.01921 =
0.02550 -0.00148 -0.00160 -0.00406
AFIX 43
H5D 2 -0.201924 0.466275 0.560292 31.00000 -1.20000
AFIX 0
S1D 5 0.034965 0.377629 0.504806 31.00000 0.03099 0.02440 =
0.02710 -0.00035 -0.01186 -0.00499
PART 2
C2D' 1 -0.064922 0.329687 0.452110 -31.00000 0.02248 0.01769 =
0.01817 0.00420 -0.00288 -0.00359
S1D' 5 -0.327217 0.353045 0.448712 -31.00000 0.02373 0.02333 =
0.02738 -0.00102 -0.00265 -0.00186
C4D' 1 -0.314926 0.417311 0.507502 -31.00000 0.02729 0.01850 =
0.02716 -0.00069 0.00128 -0.00131
AFIX 43
H4D' 2 -0.433809 0.447017 0.525319 -31.00000 -1.20000
AFIX 0
C5D' 1 -0.117623 0.420882 0.525542 -31.00000 0.03664 0.01921 =
0.02550 -0.00148 -0.00160 -0.00406
AFIX 43
H5D' 2 -0.080477 0.454562 0.556402 -31.00000 -1.20000
AFIX 0
C3D' 1 0.027454 0.369186 0.493607 -31.00000 0.03099 0.02440 =
0.02710 -0.00035 -0.01186 -0.00499
AFIX 43
H3D' 2 0.172860 0.363239 0.500762 -31.00000 -1.20000
AFIX 0
PART 0
O1W 4 0.573157 0.265954 0.315800 11.00000 0.02653 0.09583 =
0.02848 -0.02124 -0.01053 0.01314
H1W1 2 0.678838 0.260996 0.335892 11.00000 0.05910
H2W1 2 0.468584 0.260088 0.342921 11.00000 0.06348
HKLF 4
REM m22312 : space group P1bar
REM wR2 = 0.1014, GooF = S = 1.028, Restrained GooF = 1.031 for all data
REM R1 = 0.0421 for 8540 Fo > 4sig(Fo) and 0.0617 for all 10922 data
REM 603 parameters refined using 168 restraints
END
WGHT 0.0315 1.4676
REM Instructions for potential hydrogen bonds
HTAB O1A O2C_$1
HTAB N1A O1C
HTAB N1A O2C
HTAB C4A S1D'_$1
HTAB C4A O1A_$2
HTAB C5A O2D
HTAB C8A O2C_$1
HTAB O1B O1W
HTAB N1B O1D
HTAB C3B O1W
HTAB C4B S1C_$3
HTAB C4B S1C'_$3
HTAB C3C' S1C'_$1
HTAB C3D O1W_$2
HTAB O1W O1D_$1
HTAB O1W S1D'_$1
HTAB O1W O2D
REM Highest difference peak 0.709, deepest hole -0.302, 1-sigma level 0.045
Q1 1 0.3584 0.0104 0.8155 11.00000 0.05 0.71
Q2 1 -0.2996 0.0633 0.7110 11.00000 0.05 0.59
Q3 1 0.4888 0.3435 0.8104 11.00000 0.05 0.40
Q4 1 -0.0611 0.0714 0.8471 11.00000 0.05 0.37
Q5 1 0.7161 0.3372 0.9248 11.00000 0.05 0.32
;
_shelx_res_checksum 79360
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 1.01018(18) 0.31684(6) 0.70649(6) 0.0285(3) Uani d 1 . .
H H1OA 1.023(3) 0.2634(12) 0.7113(10) 0.043 Uiso d 1 . .
N N1A 0.5203(2) 0.23400(7) 0.63156(6) 0.0206(3) Uani d 1 . .
H H1NA 0.453(3) 0.2036(10) 0.6642(9) 0.025 Uiso d 1 . .
C C1A 0.8139(3) 0.34315(8) 0.74407(8) 0.0246(3) Uani d 1 . .
C C2A 0.6310(3) 0.29422(8) 0.73028(8) 0.0253(3) Uani d 1 . .
H H2AA 0.675790 0.243307 0.735486 0.030 Uiso calc 1 . .
H H2AB 0.502954 0.303999 0.763355 0.030 Uiso calc 1 . .
C C3A 0.5673(3) 0.30407(8) 0.66211(8) 0.0256(3) Uani d 1 . .
H H3AA 0.438076 0.335988 0.665222 0.031 Uiso calc 1 . .
H H3AB 0.685613 0.328097 0.633470 0.031 Uiso calc 1 . .
C C4A 0.3690(3) 0.24531(8) 0.58264(8) 0.0239(3) Uani d 1 . .
H H4AA 0.433679 0.278891 0.548123 0.029 Uiso calc 1 . .
H H4AB 0.233164 0.267659 0.604615 0.029 Uiso calc 1 . .
C C5A 0.3196(3) 0.17482(9) 0.55142(8) 0.0267(3) Uani d 1 . .
H H5AA 0.225973 0.184592 0.517602 0.032 Uiso calc 1 . .
H H5AB 0.240637 0.143179 0.585165 0.032 Uiso calc 1 . .
C C6A 0.5257(3) 0.13633(9) 0.52014(8) 0.0301(4) Uani d 1 . .
H H6AA 0.490413 0.088829 0.503153 0.036 Uiso calc 1 . .
H H6AB 0.596577 0.165251 0.482910 0.036 Uiso calc 1 . .
C C7A 0.6776(3) 0.12594(9) 0.57060(8) 0.0291(4) Uani d 1 . .
H H7AA 0.611910 0.092930 0.605468 0.035 Uiso calc 1 . .
H H7AB 0.814144 0.103430 0.549390 0.035 Uiso calc 1 . .
C C8A 0.7247(2) 0.19724(9) 0.60084(8) 0.0249(3) Uani d 1 . .
H H8AA 0.819660 0.188632 0.634514 0.030 Uiso calc 1 . .
H H8AB 0.801136 0.228876 0.566611 0.030 Uiso calc 1 . .
C C9A 0.7819(3) 0.42050(8) 0.72132(8) 0.0237(3) Uani d 1 . .
C C10A 0.9541(3) 0.45935(9) 0.68973(8) 0.0273(4) Uani d 1 . .
H H10A 1.092921 0.437141 0.681494 0.033 Uiso calc 1 . .
C C11A 0.9262(3) 0.52997(9) 0.67009(8) 0.0321(4) Uani d 1 . .
H H11A 1.046247 0.555952 0.649098 0.038 Uiso calc 1 . .
C C12A 0.7251(3) 0.56292(9) 0.68080(9) 0.0326(4) Uani d 1 . .
H H12A 0.706126 0.611106 0.666536 0.039 Uiso calc 1 . .
C C13A 0.5516(3) 0.52542(9) 0.71237(9) 0.0309(4) Uani d 1 . .
H H13A 0.412744 0.547731 0.719791 0.037 Uiso calc 1 . .
C C14A 0.5804(3) 0.45499(9) 0.73325(8) 0.0280(4) Uani d 1 . .
H H14A 0.461284 0.429938 0.755983 0.034 Uiso calc 1 . .
C C15A 0.8340(3) 0.34294(9) 0.81871(8) 0.0266(3) Uani d 1 . .
H H15A 0.705784 0.370056 0.841580 0.032 Uiso calc 1 . .
C C16A 0.8318(3) 0.26799(10) 0.84952(9) 0.0354(4) Uani d 1 . .
H H16A 0.954228 0.238918 0.827028 0.042 Uiso calc 1 . .
H H16B 0.697018 0.243715 0.843341 0.042 Uiso calc 1 . .
C C17A 0.8478(4) 0.27140(12) 0.92268(10) 0.0500(6) Uani d 1 . .
H H17A 0.718855 0.296857 0.945739 0.060 Uiso calc 1 . .
H H17B 0.850162 0.221762 0.940516 0.060 Uiso calc 1 . .
C C18A 1.0476(4) 0.30993(11) 0.93550(10) 0.0495(5) Uani d 1 . .
H H18A 1.177279 0.282055 0.916199 0.059 Uiso calc 1 . .
H H18B 1.048795 0.313333 0.983302 0.059 Uiso calc 1 . .
C C19A 1.0534(4) 0.38502(11) 0.90591(10) 0.0434(5) Uani d 1 . .
H H19A 1.190434 0.408055 0.911702 0.052 Uiso calc 1 . .
H H19B 0.933691 0.414674 0.929198 0.052 Uiso calc 1 . .
C C20A 1.0334(3) 0.38268(10) 0.83260(9) 0.0333(4) Uani d 1 . .
H H20A 1.027564 0.432667 0.815760 0.040 Uiso calc 1 . .
H H20B 1.163368 0.358562 0.808711 0.040 Uiso calc 1 . .
O O1B 0.62051(16) 0.22169(6) 0.18905(5) 0.0210(2) Uani d 1 . .
H H1OB 0.612(3) 0.2411(10) 0.2281(10) 0.032 Uiso d 1 . .
N N1B 0.10474(19) 0.12468(7) 0.30623(6) 0.0181(3) Uani d 1 . .
H H1NB 0.047(3) 0.1674(9) 0.3283(8) 0.022 Uiso d 1 . .
C C1B 0.4188(2) 0.23678(8) 0.16663(7) 0.0189(3) Uani d 1 . .
C C2B 0.2339(2) 0.21738(8) 0.22165(7) 0.0193(3) Uani d 1 . .
H H2BA 0.216467 0.255748 0.255292 0.023 Uiso calc 1 . .
H H2BB 0.097312 0.214315 0.203195 0.023 Uiso calc 1 . .
C C3B 0.2815(2) 0.14581(8) 0.25303(8) 0.0211(3) Uani d 1 . .
H H3BA 0.301071 0.107825 0.219030 0.025 Uiso calc 1 . .
H H3BB 0.417797 0.149268 0.271543 0.025 Uiso calc 1 . .
C C4B -0.0739(2) 0.08888(9) 0.27877(8) 0.0245(3) Uani d 1 . .
H H4BA -0.015542 0.046408 0.252701 0.029 Uiso calc 1 . .
H H4BB -0.136153 0.122889 0.249186 0.029 Uiso calc 1 . .
C C5B -0.2491(3) 0.06503(9) 0.33256(9) 0.0319(4) Uani d 1 . .
H H5BA -0.359215 0.038520 0.312913 0.038 Uiso calc 1 . .
H H5BB -0.319904 0.108110 0.354948 0.038 Uiso calc 1 . .
C C6B -0.1609(3) 0.01707(10) 0.38237(10) 0.0374(4) Uani d 1 . .
H H6BA -0.277625 0.005040 0.418224 0.045 Uiso calc 1 . .
H H6BB -0.102964 -0.028468 0.361313 0.045 Uiso calc 1 . .
C C7B 0.0161(3) 0.05594(10) 0.40982(9) 0.0336(4) Uani d 1 . .
H H7BA -0.044944 0.099505 0.433733 0.040 Uiso calc 1 . .
H H7BB 0.077591 0.024010 0.441205 0.040 Uiso calc 1 . .
C C8B 0.1921(3) 0.07761(9) 0.35551(8) 0.0252(3) Uani d 1 . .
H H8BA 0.304572 0.103759 0.374417 0.030 Uiso calc 1 . .
H H8BB 0.259651 0.033774 0.333591 0.030 Uiso calc 1 . .
C C9B 0.4125(2) 0.18947(8) 0.10659(7) 0.0201(3) Uani d 1 . .
C C10B 0.5955(3) 0.15091(9) 0.07854(8) 0.0273(4) Uani d 1 . .
H H10B 0.723935 0.153051 0.097723 0.033 Uiso calc 1 . .
C C11B 0.5920(3) 0.10937(10) 0.02280(9) 0.0330(4) Uani d 1 . .
H H11B 0.717322 0.082911 0.004555 0.040 Uiso calc 1 . .
C C12B 0.4076(3) 0.10633(10) -0.00619(8) 0.0321(4) Uani d 1 . .
H H12B 0.406621 0.078639 -0.044746 0.038 Uiso calc 1 . .
C C13B 0.2245(3) 0.14378(9) 0.02120(8) 0.0268(4) Uani d 1 . .
H H13B 0.097227 0.141749 0.001444 0.032 Uiso calc 1 . .
C C14B 0.2258(3) 0.18437(9) 0.07746(8) 0.0235(3) Uani d 1 . .
H H14B 0.098002 0.209034 0.096422 0.028 Uiso calc 1 . .
C C15B 0.4105(2) 0.31884(8) 0.15073(7) 0.0204(3) Uani d 1 . .
H H15B 0.439976 0.344282 0.191012 0.025 Uiso calc 1 . .
C C16B 0.5900(3) 0.34017(9) 0.09634(8) 0.0277(4) Uani d 1 . .
H H16C 0.565023 0.317958 0.054636 0.033 Uiso calc 1 . .
H H16D 0.729811 0.321623 0.106890 0.033 Uiso calc 1 . .
C C17B 0.5992(3) 0.42217(9) 0.08811(9) 0.0321(4) Uani d 1 . .
H H17C 0.638612 0.443979 0.128317 0.039 Uiso calc 1 . .
H H17D 0.712094 0.434314 0.051163 0.039 Uiso calc 1 . .
C C18B 0.3841(3) 0.45360(10) 0.07513(9) 0.0352(4) Uani d 1 . .
H H18C 0.353857 0.436755 0.032005 0.042 Uiso calc 1 . .
H H18D 0.391733 0.506885 0.073601 0.042 Uiso calc 1 . .
C C19B 0.2018(3) 0.43126(9) 0.12812(9) 0.0294(4) Uani d 1 . .
H H19C 0.062788 0.449334 0.116573 0.035 Uiso calc 1 . .
H H19D 0.222369 0.453327 0.170305 0.035 Uiso calc 1 . .
C C20B 0.1949(2) 0.34916(9) 0.13579(8) 0.0247(3) Uani d 1 . .
H H20C 0.079550 0.336296 0.171769 0.030 Uiso calc 1 . .
H H20D 0.160938 0.327335 0.094916 0.030 Uiso calc 1 . .
O O1C 0.38536(19) 0.13539(7) 0.72520(6) 0.0311(3) Uani d 1 . .
O O2C 0.05586(19) 0.17101(6) 0.70831(6) 0.0303(3) Uani d 1 . .
C C1C 0.1829(3) 0.13457(8) 0.73747(8) 0.0232(3) Uani d 1 . .
C C2C 0.0836(10) 0.0857(2) 0.79077(18) 0.0235(3) Uani d 0.795(2) A 1
C C3C -0.1309(7) 0.0756(3) 0.8116(3) 0.0320(6) Uani d 0.795(2) A 1
H H3C -0.242434 0.101251 0.794336 0.038 Uiso calc 0.795(2) A 1
C C4C -0.1696(6) 0.0221(2) 0.86233(17) 0.0270(6) Uani d 0.795(2) A 1
H H4C -0.308005 0.005622 0.880602 0.032 Uiso calc 0.795(2) A 1
C C5C 0.0185(4) -0.0016(2) 0.88055(17) 0.0257(5) Uani d 0.795(2) A 1
H H5C 0.026038 -0.034526 0.915589 0.031 Uiso calc 0.795(2) A 1
S S1C 0.24428(13) 0.03415(5) 0.83360(4) 0.0289(2) Uani d 0.795(2) A 1
C C2C' 0.092(4) 0.0854(8) 0.7908(6) 0.0235(3) Uani d 0.205(2) A 2
S S1C' -0.1819(7) 0.0762(3) 0.8081(3) 0.0320(6) Uani d 0.205(2) A 2
C C4C' -0.134(3) 0.0206(9) 0.8727(7) 0.0270(6) Uani d 0.205(2) A 2
H H4C' -0.248531 0.004734 0.904501 0.032 Uiso calc 0.205(2) A 2
C C5C' 0.071(2) 0.0010(9) 0.8759(7) 0.0257(5) Uani d 0.205(2) A 2
H H5C' 0.117994 -0.033274 0.905439 0.031 Uiso calc 0.205(2) A 2
C C3C' 0.213(2) 0.0421(10) 0.8252(8) 0.0289(2) Uani d 0.205(2) A 2
H H3C' 0.365342 0.038728 0.817909 0.035 Uiso calc 0.205(2) A 2
O O1D -0.07797(17) 0.23654(6) 0.37347(5) 0.0263(3) Uani d 1 . .
O O2D 0.22275(18) 0.26032(7) 0.41459(6) 0.0305(3) Uani d 1 . .
C C1D 0.0291(2) 0.27138(8) 0.41029(7) 0.0210(3) Uani d 1 . .
C C2D -0.0919(3) 0.32908(9) 0.45097(9) 0.0194(3) Uani d 0.953(2) B 1
C C3D -0.2973(8) 0.3526(4) 0.4525(3) 0.0249(7) Uani d 0.953(2) B 1
H H3D -0.393171 0.332453 0.426189 0.030 Uiso calc 0.953(2) B 1
C C4D -0.3574(3) 0.40997(11) 0.49666(11) 0.0248(4) Uani d 0.953(2) B 1
H H4D -0.496068 0.432443 0.503224 0.030 Uiso calc 0.953(2) B 1
C C5D -0.1924(3) 0.42896(11) 0.52857(10) 0.0274(4) Uani d 0.953(2) B 1
H H5D -0.201924 0.466275 0.560292 0.033 Uiso calc 0.953(2) B 1
S S1D 0.03497(9) 0.37763(3) 0.50481(3) 0.02668(15) Uani d 0.953(2) B 1
C C2D' -0.065(5) 0.3297(10) 0.4521(11) 0.0194(3) Uani d 0.047(2) B 2
S S1D' -0.327(5) 0.353(2) 0.4487(19) 0.0249(7) Uani d 0.047(2) B 2
C C4D' -0.315(6) 0.417(2) 0.508(2) 0.0248(4) Uani d 0.047(2) B 2
H H4D' -0.433809 0.447017 0.525319 0.030 Uiso calc 0.047(2) B 2
C C5D' -0.118(6) 0.421(2) 0.526(2) 0.0274(4) Uani d 0.047(2) B 2
H H5D' -0.080477 0.454562 0.556402 0.033 Uiso calc 0.047(2) B 2
C C3D' 0.027(6) 0.369(2) 0.494(2) 0.02668(15) Uani d 0.047(2) B 2
H H3D' 0.172860 0.363239 0.500762 0.032 Uiso calc 0.047(2) B 2
O O1W 0.5732(3) 0.26595(10) 0.31580(7) 0.0497(4) Uani d 1 . .
H H1W1 0.679(4) 0.2610(13) 0.3359(12) 0.059(7) Uiso d 1 . .
H H2W1 0.469(4) 0.2601(14) 0.3429(13) 0.063(8) Uiso 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
O1A 0.0283(6) 0.0233(6) 0.0313(6) 0.0017(5) 0.0045(5) 0.0018(5)
N1A 0.0209(6) 0.0177(6) 0.0221(7) -0.0006(5) 0.0004(5) 0.0043(5)
C1A 0.0255(8) 0.0209(8) 0.0261(8) 0.0008(6) 0.0004(6) 0.0029(6)
C2A 0.0307(9) 0.0189(8) 0.0257(8) -0.0027(6) -0.0018(7) 0.0040(6)
C3A 0.0299(8) 0.0163(7) 0.0307(9) -0.0028(6) -0.0043(7) 0.0032(6)
C4A 0.0229(8) 0.0241(8) 0.0243(8) 0.0020(6) -0.0023(6) 0.0070(6)
C5A 0.0275(8) 0.0311(9) 0.0215(8) -0.0028(7) -0.0039(6) 0.0037(7)
C6A 0.0370(10) 0.0282(9) 0.0239(8) 0.0000(7) 0.0000(7) -0.0010(7)
C7A 0.0325(9) 0.0256(9) 0.0274(9) 0.0063(7) 0.0015(7) 0.0002(7)
C8A 0.0200(8) 0.0279(8) 0.0255(8) 0.0031(6) 0.0007(6) 0.0044(7)
C9A 0.0304(8) 0.0190(8) 0.0228(8) -0.0005(6) -0.0071(6) -0.0002(6)
C10A 0.0293(9) 0.0258(8) 0.0274(8) -0.0015(7) -0.0065(7) -0.0002(7)
C11A 0.0437(10) 0.0266(9) 0.0269(9) -0.0098(8) -0.0076(8) 0.0038(7)
C12A 0.0499(11) 0.0197(8) 0.0306(9) -0.0013(7) -0.0142(8) 0.0030(7)
C13A 0.0369(10) 0.0237(9) 0.0337(9) 0.0064(7) -0.0118(8) -0.0022(7)
C14A 0.0306(9) 0.0235(8) 0.0301(9) -0.0022(7) -0.0046(7) 0.0009(7)
C15A 0.0307(9) 0.0247(8) 0.0232(8) -0.0011(7) -0.0006(7) 0.0038(6)
C16A 0.0495(11) 0.0306(9) 0.0255(9) -0.0034(8) -0.0034(8) 0.0048(7)
C17A 0.0773(16) 0.0443(12) 0.0286(10) -0.0043(11) -0.0080(10) 0.0103(9)
C18A 0.0757(16) 0.0418(12) 0.0351(11) 0.0015(11) -0.0222(11) 0.0042(9)
C19A 0.0621(13) 0.0368(11) 0.0354(11) 0.0009(9) -0.0211(10) -0.0001(8)
C20A 0.0373(10) 0.0298(9) 0.0343(10) -0.0011(7) -0.0108(8) 0.0044(7)
O1B 0.0169(5) 0.0262(6) 0.0203(5) 0.0011(4) -0.0043(4) -0.0025(4)
N1B 0.0163(6) 0.0170(6) 0.0206(6) -0.0003(5) -0.0013(5) 0.0009(5)
C1B 0.0153(7) 0.0222(8) 0.0194(7) 0.0001(6) -0.0029(6) 0.0010(6)
C2B 0.0181(7) 0.0203(7) 0.0193(7) 0.0000(6) -0.0019(6) 0.0011(6)
C3B 0.0171(7) 0.0217(8) 0.0230(8) -0.0001(6) 0.0022(6) 0.0023(6)
C4B 0.0207(8) 0.0236(8) 0.0296(9) -0.0031(6) -0.0047(6) -0.0039(7)
C5B 0.0203(8) 0.0258(9) 0.0474(11) -0.0043(7) 0.0029(7) -0.0057(8)
C6B 0.0362(10) 0.0265(9) 0.0429(11) -0.0036(7) 0.0167(8) 0.0047(8)
C7B 0.0380(10) 0.0311(9) 0.0284(9) 0.0075(8) 0.0051(8) 0.0100(7)
C8B 0.0230(8) 0.0258(8) 0.0262(8) 0.0048(6) -0.0021(6) 0.0061(7)
C9B 0.0214(7) 0.0203(7) 0.0180(7) -0.0038(6) -0.0009(6) 0.0012(6)
C10B 0.0224(8) 0.0339(9) 0.0254(8) -0.0036(7) -0.0017(6) -0.0050(7)
C11B 0.0287(9) 0.0384(10) 0.0304(9) -0.0012(7) 0.0018(7) -0.0112(8)
C12B 0.0390(10) 0.0349(10) 0.0220(8) -0.0084(8) -0.0022(7) -0.0063(7)
C13B 0.0307(9) 0.0271(9) 0.0246(8) -0.0078(7) -0.0094(7) 0.0020(7)
C14B 0.0241(8) 0.0229(8) 0.0239(8) -0.0026(6) -0.0044(6) 0.0011(6)
C15B 0.0198(7) 0.0217(8) 0.0201(7) -0.0021(6) -0.0035(6) 0.0001(6)
C16B 0.0242(8) 0.0294(9) 0.0285(9) -0.0031(7) -0.0005(7) 0.0042(7)
C17B 0.0304(9) 0.0309(9) 0.0343(10) -0.0084(7) -0.0017(7) 0.0074(7)
C18B 0.0392(10) 0.0279(9) 0.0390(10) -0.0046(8) -0.0071(8) 0.0099(8)
C19B 0.0276(9) 0.0258(9) 0.0354(9) 0.0012(7) -0.0071(7) 0.0039(7)
C20B 0.0230(8) 0.0256(8) 0.0258(8) -0.0018(6) -0.0046(6) 0.0021(6)
O1C 0.0290(6) 0.0341(7) 0.0305(6) -0.0095(5) -0.0043(5) 0.0120(5)
O2C 0.0370(7) 0.0230(6) 0.0301(6) 0.0053(5) -0.0033(5) 0.0039(5)
C1C 0.0312(8) 0.0177(7) 0.0205(7) -0.0035(6) -0.0020(6) -0.0003(6)
C2C 0.0316(8) 0.0195(7) 0.0189(7) -0.0046(6) -0.0018(5) -0.0006(5)
C3C 0.0344(15) 0.0275(6) 0.0326(8) -0.0049(11) 0.0006(10) -0.0001(5)
C4C 0.0274(13) 0.0286(8) 0.0242(12) -0.0052(8) -0.0009(8) -0.0036(9)
C5C 0.0285(14) 0.0274(9) 0.0204(9) -0.0103(10) -0.0005(9) 0.0062(7)
S1C 0.0347(4) 0.0309(4) 0.0241(4) -0.0118(3) -0.0131(2) 0.0109(2)
C2C' 0.0316(8) 0.0195(7) 0.0189(7) -0.0046(6) -0.0018(5) -0.0006(5)
S1C' 0.0344(15) 0.0275(6) 0.0326(8) -0.0049(11) 0.0006(10) -0.0001(5)
C4C' 0.0274(13) 0.0286(8) 0.0242(12) -0.0052(8) -0.0009(8) -0.0036(9)
C5C' 0.0285(14) 0.0274(9) 0.0204(9) -0.0103(10) -0.0005(9) 0.0062(7)
C3C' 0.0347(4) 0.0309(4) 0.0241(4) -0.0118(3) -0.0131(2) 0.0109(2)
O1D 0.0236(6) 0.0275(6) 0.0282(6) 0.0051(5) -0.0051(5) -0.0084(5)
O2D 0.0196(6) 0.0374(7) 0.0347(7) 0.0048(5) -0.0053(5) 0.0029(5)
C1D 0.0210(7) 0.0221(8) 0.0194(7) -0.0005(6) -0.0017(6) 0.0052(6)
C2D 0.0225(9) 0.0177(7) 0.0182(7) -0.0036(6) -0.0029(6) 0.0042(6)
C3D 0.0237(18) 0.0233(8) 0.0274(12) -0.0019(12) -0.0026(12) -0.0010(7)
C4D 0.0273(10) 0.0185(9) 0.0272(11) -0.0013(7) 0.0013(7) -0.0007(7)
C5D 0.0366(12) 0.0192(9) 0.0255(9) -0.0041(8) -0.0016(9) -0.0015(7)
S1D 0.0310(2) 0.0244(3) 0.0271(3) -0.00499(18) -0.01186(19) -0.00035(18)
C2D' 0.0225(9) 0.0177(7) 0.0182(7) -0.0036(6) -0.0029(6) 0.0042(6)
S1D' 0.0237(18) 0.0233(8) 0.0274(12) -0.0019(12) -0.0026(12) -0.0010(7)
C4D' 0.0273(10) 0.0185(9) 0.0272(11) -0.0013(7) 0.0013(7) -0.0007(7)
C5D' 0.0366(12) 0.0192(9) 0.0255(9) -0.0041(8) -0.0016(9) -0.0015(7)
C3D' 0.0310(2) 0.0244(3) 0.0271(3) -0.00499(18) -0.01186(19) -0.00035(18)
O1W 0.0265(7) 0.0958(13) 0.0285(7) 0.0131(8) -0.0105(6) -0.0212(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C1A O1A H1OA . . 110.2(12) ?
C4A N1A C8A . . 111.01(12) ?
C4A N1A C3A . . 110.95(12) ?
C8A N1A C3A . . 110.75(12) ?
C4A N1A H1NA . . 107.3(11) ?
C8A N1A H1NA . . 107.9(11) ?
C3A N1A H1NA . . 108.8(11) ?
O1A C1A C9A . . 106.32(12) ?
O1A C1A C2A . . 107.92(13) ?
C9A C1A C2A . . 111.94(13) ?
O1A C1A C15A . . 110.31(13) ?
C9A C1A C15A . . 109.43(13) ?
C2A C1A C15A . . 110.80(13) ?
C3A C2A C1A . . 114.04(13) ?
C3A C2A H2AA . . 108.7 ?
C1A C2A H2AA . . 108.7 ?
C3A C2A H2AB . . 108.7 ?
C1A C2A H2AB . . 108.7 ?
H2AA C2A H2AB . . 107.6 ?
N1A C3A C2A . . 112.66(12) ?
N1A C3A H3AA . . 109.1 ?
C2A C3A H3AA . . 109.1 ?
N1A C3A H3AB . . 109.1 ?
C2A C3A H3AB . . 109.1 ?
H3AA C3A H3AB . . 107.8 ?
N1A C4A C5A . . 111.54(13) ?
N1A C4A H4AA . . 109.3 ?
C5A C4A H4AA . . 109.3 ?
N1A C4A H4AB . . 109.3 ?
C5A C4A H4AB . . 109.3 ?
H4AA C4A H4AB . . 108.0 ?
C4A C5A C6A . . 111.17(14) ?
C4A C5A H5AA . . 109.4 ?
C6A C5A H5AA . . 109.4 ?
C4A C5A H5AB . . 109.4 ?
C6A C5A H5AB . . 109.4 ?
H5AA C5A H5AB . . 108.0 ?
C7A C6A C5A . . 109.78(14) ?
C7A C6A H6AA . . 109.7 ?
C5A C6A H6AA . . 109.7 ?
C7A C6A H6AB . . 109.7 ?
C5A C6A H6AB . . 109.7 ?
H6AA C6A H6AB . . 108.2 ?
C8A C7A C6A . . 111.29(14) ?
C8A C7A H7AA . . 109.4 ?
C6A C7A H7AA . . 109.4 ?
C8A C7A H7AB . . 109.4 ?
C6A C7A H7AB . . 109.4 ?
H7AA C7A H7AB . . 108.0 ?
N1A C8A C7A . . 110.79(13) ?
N1A C8A H8AA . . 109.5 ?
C7A C8A H8AA . . 109.5 ?
N1A C8A H8AB . . 109.5 ?
C7A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 108.1 ?
C10A C9A C14A . . 118.07(15) ?
C10A C9A C1A . . 120.81(14) ?
C14A C9A C1A . . 121.10(14) ?
C11A C10A C9A . . 120.93(16) ?
C11A C10A H10A . . 119.5 ?
C9A C10A H10A . . 119.5 ?
C12A C11A C10A . . 120.43(17) ?
C12A C11A H11A . . 119.8 ?
C10A C11A H11A . . 119.8 ?
C11A C12A C13A . . 119.64(16) ?
C11A C12A H12A . . 120.2 ?
C13A C12A H12A . . 120.2 ?
C12A C13A C14A . . 119.90(16) ?
C12A C13A H13A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
C13A C14A C9A . . 120.99(16) ?
C13A C14A H14A . . 119.5 ?
C9A C14A H14A . . 119.5 ?
C16A C15A C20A . . 109.41(15) ?
C16A C15A C1A . . 114.22(14) ?
C20A C15A C1A . . 111.91(13) ?
C16A C15A H15A . . 107.0 ?
C20A C15A H15A . . 107.0 ?
C1A C15A H15A . . 107.0 ?
C15A C16A C17A . . 111.76(16) ?
C15A C16A H16A . . 109.3 ?
C17A C16A H16A . . 109.3 ?
C15A C16A H16B . . 109.3 ?
C17A C16A H16B . . 109.3 ?
H16A C16A H16B . . 107.9 ?
C18A C17A C16A . . 111.81(18) ?
C18A C17A H17A . . 109.3 ?
C16A C17A H17A . . 109.3 ?
C18A C17A H17B . . 109.3 ?
C16A C17A H17B . . 109.3 ?
H17A C17A H17B . . 107.9 ?
C17A C18A C19A . . 110.40(18) ?
C17A C18A H18A . . 109.6 ?
C19A C18A H18A . . 109.6 ?
C17A C18A H18B . . 109.6 ?
C19A C18A H18B . . 109.6 ?
H18A C18A H18B . . 108.1 ?
C18A C19A C20A . . 111.35(16) ?
C18A C19A H19A . . 109.4 ?
C20A C19A H19A . . 109.4 ?
C18A C19A H19B . . 109.4 ?
C20A C19A H19B . . 109.4 ?
H19A C19A H19B . . 108.0 ?
C15A C20A C19A . . 112.89(16) ?
C15A C20A H20A . . 109.0 ?
C19A C20A H20A . . 109.0 ?
C15A C20A H20B . . 109.0 ?
C19A C20A H20B . . 109.0 ?
H20A C20A H20B . . 107.8 ?
C1B O1B H1OB . . 106.6(12) ?
C8B N1B C4B . . 111.36(12) ?
C8B N1B C3B . . 110.39(11) ?
C4B N1B C3B . . 111.26(12) ?
C8B N1B H1NB . . 107.5(10) ?
C4B N1B H1NB . . 107.8(10) ?
C3B N1B H1NB . . 108.4(10) ?
O1B C1B C9B . . 106.73(12) ?
O1B C1B C2B . . 108.88(12) ?
C9B C1B C2B . . 110.47(12) ?
O1B C1B C15B . . 107.46(12) ?
C9B C1B C15B . . 112.84(12) ?
C2B C1B C15B . . 110.27(12) ?
C3B C2B C1B . . 110.51(12) ?
C3B C2B H2BA . . 109.5 ?
C1B C2B H2BA . . 109.5 ?
C3B C2B H2BB . . 109.5 ?
C1B C2B H2BB . . 109.5 ?
H2BA C2B H2BB . . 108.1 ?
N1B C3B C2B . . 112.17(12) ?
N1B C3B H3BA . . 109.2 ?
C2B C3B H3BA . . 109.2 ?
N1B C3B H3BB . . 109.2 ?
C2B C3B H3BB . . 109.2 ?
H3BA C3B H3BB . . 107.9 ?
N1B C4B C5B . . 111.40(13) ?
N1B C4B H4BA . . 109.3 ?
C5B C4B H4BA . . 109.3 ?
N1B C4B H4BB . . 109.3 ?
C5B C4B H4BB . . 109.3 ?
H4BA C4B H4BB . . 108.0 ?
C4B C5B C6B . . 111.93(14) ?
C4B C5B H5BA . . 109.2 ?
C6B C5B H5BA . . 109.2 ?
C4B C5B H5BB . . 109.2 ?
C6B C5B H5BB . . 109.2 ?
H5BA C5B H5BB . . 107.9 ?
C7B C6B C5B . . 109.36(14) ?
C7B C6B H6BA . . 109.8 ?
C5B C6B H6BA . . 109.8 ?
C7B C6B H6BB . . 109.8 ?
C5B C6B H6BB . . 109.8 ?
H6BA C6B H6BB . . 108.3 ?
C8B C7B C6B . . 110.73(15) ?
C8B C7B H7BA . . 109.5 ?
C6B C7B H7BA . . 109.5 ?
C8B C7B H7BB . . 109.5 ?
C6B C7B H7BB . . 109.5 ?
H7BA C7B H7BB . . 108.1 ?
N1B C8B C7B . . 111.17(13) ?
N1B C8B H8BA . . 109.4 ?
C7B C8B H8BA . . 109.4 ?
N1B C8B H8BB . . 109.4 ?
C7B C8B H8BB . . 109.4 ?
H8BA C8B H8BB . . 108.0 ?
C10B C9B C14B . . 118.04(14) ?
C10B C9B C1B . . 120.56(14) ?
C14B C9B C1B . . 121.39(13) ?
C11B C10B C9B . . 120.71(15) ?
C11B C10B H10B . . 119.6 ?
C9B C10B H10B . . 119.6 ?
C12B C11B C10B . . 120.42(16) ?
C12B C11B H11B . . 119.8 ?
C10B C11B H11B . . 119.8 ?
C11B C12B C13B . . 119.61(16) ?
C11B C12B H12B . . 120.2 ?
C13B C12B H12B . . 120.2 ?
C12B C13B C14B . . 120.28(15) ?
C12B C13B H13B . . 119.9 ?
C14B C13B H13B . . 119.9 ?
C13B C14B C9B . . 120.91(15) ?
C13B C14B H14B . . 119.5 ?
C9B C14B H14B . . 119.5 ?
C16B C15B C20B . . 109.72(13) ?
C16B C15B C1B . . 111.92(12) ?
C20B C15B C1B . . 116.31(12) ?
C16B C15B H15B . . 106.0 ?
C20B C15B H15B . . 106.0 ?
C1B C15B H15B . . 106.0 ?
C15B C16B C17B . . 111.13(14) ?
C15B C16B H16C . . 109.4 ?
C17B C16B H16C . . 109.4 ?
C15B C16B H16D . . 109.4 ?
C17B C16B H16D . . 109.4 ?
H16C C16B H16D . . 108.0 ?
C18B C17B C16B . . 111.32(14) ?
C18B C17B H17C . . 109.4 ?
C16B C17B H17C . . 109.4 ?
C18B C17B H17D . . 109.4 ?
C16B C17B H17D . . 109.4 ?
H17C C17B H17D . . 108.0 ?
C17B C18B C19B . . 111.30(14) ?
C17B C18B H18C . . 109.4 ?
C19B C18B H18C . . 109.4 ?
C17B C18B H18D . . 109.4 ?
C19B C18B H18D . . 109.4 ?
H18C C18B H18D . . 108.0 ?
C18B C19B C20B . . 111.16(14) ?
C18B C19B H19C . . 109.4 ?
C20B C19B H19C . . 109.4 ?
C18B C19B H19D . . 109.4 ?
C20B C19B H19D . . 109.4 ?
H19C C19B H19D . . 108.0 ?
C15B C20B C19B . . 110.96(13) ?
C15B C20B H20C . . 109.4 ?
C19B C20B H20C . . 109.4 ?
C15B C20B H20D . . 109.4 ?
C19B C20B H20D . . 109.4 ?
H20C C20B H20D . . 108.0 ?
O2C C1C O1C . . 125.58(15) ?
O2C C1C C2C' . . 118.5(9) ?
O1C C1C C2C' . . 115.9(9) ?
O2C C1C C2C . . 116.6(3) ?
O1C C1C C2C . . 117.8(3) ?
C3C C2C C1C . . 127.6(5) ?
C3C C2C S1C . . 112.4(3) ?
C1C C2C S1C . . 120.0(4) ?
C2C C3C C4C . . 112.9(5) ?
C2C C3C H3C . . 123.6 ?
C4C C3C H3C . . 123.6 ?
C5C C4C C3C . . 110.6(4) ?
C5C C4C H4C . . 124.7 ?
C3C C4C H4C . . 124.7 ?
C4C C5C S1C . . 113.4(3) ?
C4C C5C H5C . . 123.3 ?
S1C C5C H5C . . 123.3 ?
C2C S1C C5C . . 90.48(19) ?
C3C' C2C' C1C . . 124.0(16) ?
C3C' C2C' S1C' . . 116.2(10) ?
C1C C2C' S1C' . . 119.6(14) ?
C2C' S1C' C4C' . . 87.0(8) ?
C5C' C4C' S1C' . . 117.5(12) ?
C5C' C4C' H4C' . . 121.3 ?
S1C' C4C' H4C' . . 121.3 ?
C4C' C5C' C3C' . . 108.1(13) ?
C4C' C5C' H5C' . . 125.9 ?
C3C' C5C' H5C' . . 125.9 ?
C2C' C3C' C5C' . . 110.3(13) ?
C2C' C3C' H3C' . . 124.9 ?
C5C' C3C' H3C' . . 124.9 ?
O2D C1D O1D . . 124.94(15) ?
O2D C1D C2D' . . 112.5(14) ?
O1D C1D C2D' . . 122.5(14) ?
O2D C1D C2D . . 119.14(15) ?
O1D C1D C2D . . 115.92(14) ?
C3D C2D C1D . . 129.6(3) ?
C3D C2D S1D . . 110.5(2) ?
C1D C2D S1D . . 119.83(14) ?
C2D C3D C4D . . 114.2(3) ?
C2D C3D H3D . . 122.9 ?
C4D C3D H3D . . 122.9 ?
C5D C4D C3D . . 111.6(2) ?
C5D C4D H4D . . 124.2 ?
C3D C4D H4D . . 124.2 ?
C4D C5D S1D . . 111.97(14) ?
C4D C5D H5D . . 124.0 ?
S1D C5D H5D . . 124.0 ?
C5D S1D C2D . . 91.72(9) ?
C3D' C2D' C1D . . 128(2) ?
C3D' C2D' S1D' . . 114.0(15) ?
C1D C2D' S1D' . . 118(2) ?
C2D' S1D' C4D' . . 89.6(13) ?
C5D' C4D' S1D' . . 112.4(18) ?
C5D' C4D' H4D' . . 123.8 ?
S1D' C4D' H4D' . . 123.8 ?
C4D' C5D' C3D' . . 113(2) ?
C4D' C5D' H5D' . . 123.7 ?
C3D' C5D' H5D' . . 123.7 ?
C2D' C3D' C5D' . . 111.4(19) ?
C2D' C3D' H3D' . . 124.3 ?
C5D' C3D' H3D' . . 124.3 ?
H1W1 O1W H2W1 . . 105(2) ?
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
O1A C1A . 1.4356(19) ?
O1A H1OA . 1.00(2) ?
N1A C4A . 1.496(2) ?
N1A C8A . 1.4989(19) ?
N1A C3A . 1.499(2) ?
N1A H1NA . 0.933(18) ?
C1A C9A . 1.526(2) ?
C1A C2A . 1.535(2) ?
C1A C15A . 1.564(2) ?
C2A C3A . 1.527(2) ?
C2A H2AA . 0.9900 ?
C2A H2AB . 0.9900 ?
C3A H3AA . 0.9900 ?
C3A H3AB . 0.9900 ?
C4A C5A . 1.517(2) ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C5A C6A . 1.526(2) ?
C5A H5AA . 0.9900 ?
C5A H5AB . 0.9900 ?
C6A C7A . 1.520(2) ?
C6A H6AA . 0.9900 ?
C6A H6AB . 0.9900 ?
C7A C8A . 1.517(2) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C8A H8AA . 0.9900 ?
C8A H8AB . 0.9900 ?
C9A C10A . 1.389(2) ?
C9A C14A . 1.396(2) ?
C10A C11A . 1.384(2) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.381(3) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.382(3) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.390(2) ?
C13A H13A . 0.9500 ?
C14A H14A . 0.9500 ?
C15A C16A . 1.525(2) ?
C15A C20A . 1.527(2) ?
C15A H15A . 1.0000 ?
C16A C17A . 1.529(3) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C17A C18A . 1.512(3) ?
C17A H17A . 0.9900 ?
C17A H17B . 0.9900 ?
C18A C19A . 1.516(3) ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C19A C20A . 1.537(3) ?
C19A H19A . 0.9900 ?
C19A H19B . 0.9900 ?
C20A H20A . 0.9900 ?
C20A H20B . 0.9900 ?
O1B C1B . 1.4327(17) ?
O1B H1OB . 0.88(2) ?
N1B C8B . 1.4947(19) ?
N1B C4B . 1.4948(19) ?
N1B C3B . 1.4981(18) ?
N1B H1NB . 0.955(18) ?
C1B C9B . 1.527(2) ?
C1B C2B . 1.546(2) ?
C1B C15B . 1.556(2) ?
C2B C3B . 1.518(2) ?
C2B H2BA . 0.9900 ?
C2B H2BB . 0.9900 ?
C3B H3BA . 0.9900 ?
C3B H3BB . 0.9900 ?
C4B C5B . 1.514(2) ?
C4B H4BA . 0.9900 ?
C4B H4BB . 0.9900 ?
C5B C6B . 1.514(3) ?
C5B H5BA . 0.9900 ?
C5B H5BB . 0.9900 ?
C6B C7B . 1.513(3) ?
C6B H6BA . 0.9900 ?
C6B H6BB . 0.9900 ?
C7B C8B . 1.513(2) ?
C7B H7BA . 0.9900 ?
C7B H7BB . 0.9900 ?
C8B H8BA . 0.9900 ?
C8B H8BB . 0.9900 ?
C9B C10B . 1.395(2) ?
C9B C14B . 1.398(2) ?
C10B C11B . 1.391(2) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.381(3) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.381(2) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.388(2) ?
C13B H13B . 0.9500 ?
C14B H14B . 0.9500 ?
C15B C16B . 1.526(2) ?
C15B C20B . 1.528(2) ?
C15B H15B . 1.0000 ?
C16B C17B . 1.530(2) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
C17B C18B . 1.520(3) ?
C17B H17C . 0.9900 ?
C17B H17D . 0.9900 ?
C18B C19B . 1.524(2) ?
C18B H18C . 0.9900 ?
C18B H18D . 0.9900 ?
C19B C20B . 1.530(2) ?
C19B H19C . 0.9900 ?
C19B H19D . 0.9900 ?
C20B H20C . 0.9900 ?
C20B H20D . 0.9900 ?
O1C C1C . 1.2596(19) ?
O2C C1C . 1.2533(19) ?
C1C C2C' . 1.482(12) ?
C1C C2C . 1.493(4) ?
C2C C3C . 1.368(7) ?
C2C S1C . 1.712(6) ?
C3C C4C . 1.436(6) ?
C3C H3C . 0.9500 ?
C4C C5C . 1.356(3) ?
C4C H4C . 0.9500 ?
C5C S1C . 1.735(2) ?
C5C H5C . 0.9500 ?
C2C' C3C' . 1.36(2) ?
C2C' S1C' . 1.71(2) ?
S1C' C4C' . 1.738(13) ?
C4C' C5C' . 1.343(12) ?
C4C' H4C' . 0.9500 ?
C5C' C3C' . 1.485(15) ?
C5C' H5C' . 0.9500 ?
C3C' H3C' . 0.9500 ?
O1D C1D . 1.2710(19) ?
O2D C1D . 1.2451(18) ?
C1D C2D' . 1.449(17) ?
C1D C2D . 1.490(2) ?
C2D C3D . 1.350(4) ?
C2D S1D . 1.724(2) ?
C3D C4D . 1.413(5) ?
C3D H3D . 0.9500 ?
C4D C5D . 1.358(3) ?
C4D H4D . 0.9500 ?
C5D S1D . 1.713(2) ?
C5D H5D . 0.9500 ?
C2D' C3D' . 1.331(18) ?
C2D' S1D' . 1.706(19) ?
S1D' C4D' . 1.715(19) ?
C4D' C5D' . 1.347(19) ?
C4D' H4D' . 0.9500 ?
C5D' C3D' . 1.408(19) ?
C5D' H5D' . 0.9500 ?
C3D' H3D' . 0.9500 ?
O1W H1W1 . 0.84(3) ?
O1W H2W1 . 0.81(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
O1A H1OA O2C 1_655 1.00(2) 1.72(2) 2.7143(16) 172.3(18) yes
N1A H1NA O1C . 0.933(18) 1.793(18) 2.7084(17) 166.4(16) yes
N1A H1NA O2C . 0.933(18) 2.606(18) 3.3355(18) 135.4(14) yes
C4A H4AB O1A 1_455 0.99 2.51 3.407(2) 150 yes
C5A H5AA O2D . 0.99 2.54 3.358(2) 139 yes
C8A H8AA O2C 1_655 0.99 2.29 3.283(2) 177 yes
O1B H1OB O1W . 0.88(2) 1.85(2) 2.7186(18) 169.5(18) yes
N1B H1NB O1D . 0.955(18) 1.700(18) 2.6497(17) 172.8(16) yes
C3B H3BB O1W . 0.99 2.61 3.295(2) 126 yes
O1W H1W1 O1D 1_655 0.84(3) 1.86(3) 2.6873(18) 171(2) yes
O1W H2W1 O2D . 0.81(3) 1.98(3) 2.775(2) 171(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1A C1A C2A C3A . . . . -72.04(17) ?
C9A C1A C2A C3A . . . . 44.62(18) ?
C15A C1A C2A C3A . . . . 167.08(13) ?
C4A N1A C3A C2A . . . . 154.13(13) ?
C8A N1A C3A C2A . . . . -82.12(16) ?
C1A C2A C3A N1A . . . . 140.13(14) ?
C8A N1A C4A C5A . . . . 56.52(16) ?
C3A N1A C4A C5A . . . . -179.88(12) ?
N1A C4A C5A C6A . . . . -55.86(17) ?
C4A C5A C6A C7A . . . . 54.99(18) ?
C5A C6A C7A C8A . . . . -55.89(18) ?
C4A N1A C8A C7A . . . . -56.93(16) ?
C3A N1A C8A C7A . . . . 179.36(13) ?
C6A C7A C8A N1A . . . . 57.21(17) ?
O1A C1A C9A C10A . . . . -20.6(2) ?
C2A C1A C9A C10A . . . . -138.19(15) ?
C15A C1A C9A C10A . . . . 98.57(17) ?
O1A C1A C9A C14A . . . . 161.28(15) ?
C2A C1A C9A C14A . . . . 43.7(2) ?
C15A C1A C9A C14A . . . . -79.58(19) ?
C14A C9A C10A C11A . . . . -0.6(2) ?
C1A C9A C10A C11A . . . . -178.83(15) ?
C9A C10A C11A C12A . . . . -0.9(3) ?
C10A C11A C12A C13A . . . . 1.1(3) ?
C11A C12A C13A C14A . . . . 0.1(3) ?
C12A C13A C14A C9A . . . . -1.7(3) ?
C10A C9A C14A C13A . . . . 1.9(2) ?
C1A C9A C14A C13A . . . . -179.88(15) ?
O1A C1A C15A C16A . . . . -72.32(18) ?
C9A C1A C15A C16A . . . . 171.04(14) ?
C2A C1A C15A C16A . . . . 47.13(19) ?
O1A C1A C15A C20A . . . . 52.69(18) ?
C9A C1A C15A C20A . . . . -63.95(17) ?
C2A C1A C15A C20A . . . . 172.14(14) ?
C20A C15A C16A C17A . . . . 54.7(2) ?
C1A C15A C16A C17A . . . . -178.95(16) ?
C15A C16A C17A C18A . . . . -57.3(2) ?
C16A C17A C18A C19A . . . . 56.3(2) ?
C17A C18A C19A C20A . . . . -54.6(2) ?
C16A C15A C20A C19A . . . . -54.0(2) ?
C1A C15A C20A C19A . . . . 178.42(14) ?
C18A C19A C20A C15A . . . . 54.8(2) ?
O1B C1B C2B C3B . . . . -43.39(16) ?
C9B C1B C2B C3B . . . . 73.51(15) ?
C15B C1B C2B C3B . . . . -161.07(12) ?
C8B N1B C3B C2B . . . . -152.81(13) ?
C4B N1B C3B C2B . . . . 83.03(15) ?
C1B C2B C3B N1B . . . . -179.42(12) ?
C8B N1B C4B C5B . . . . 54.34(17) ?
C3B N1B C4B C5B . . . . 177.94(13) ?
N1B C4B C5B C6B . . . . -54.87(18) ?
C4B C5B C6B C7B . . . . 55.87(19) ?
C5B C6B C7B C8B . . . . -57.11(18) ?
C4B N1B C8B C7B . . . . -56.14(17) ?
C3B N1B C8B C7B . . . . 179.76(13) ?
C6B C7B C8B N1B . . . . 57.95(18) ?
O1B C1B C9B C10B . . . . -9.16(19) ?
C2B C1B C9B C10B . . . . -127.39(15) ?
C15B C1B C9B C10B . . . . 108.65(16) ?
O1B C1B C9B C14B . . . . 171.96(13) ?
C2B C1B C9B C14B . . . . 53.74(18) ?
C15B C1B C9B C14B . . . . -70.22(18) ?
C14B C9B C10B C11B . . . . 0.7(2) ?
C1B C9B C10B C11B . . . . -178.20(15) ?
C9B C10B C11B C12B . . . . 0.8(3) ?
C10B C11B C12B C13B . . . . -1.2(3) ?
C11B C12B C13B C14B . . . . 0.1(3) ?
C12B C13B C14B C9B . . . . 1.4(2) ?
C10B C9B C14B C13B . . . . -1.8(2) ?
C1B C9B C14B C13B . . . . 177.10(14) ?
O1B C1B C15B C16B . . . . 61.74(16) ?
C9B C1B C15B C16B . . . . -55.65(16) ?
C2B C1B C15B C16B . . . . -179.72(12) ?
O1B C1B C15B C20B . . . . -171.04(12) ?
C9B C1B C15B C20B . . . . 71.57(16) ?
C2B C1B C15B C20B . . . . -52.50(17) ?
C20B C15B C16B C17B . . . . 57.42(18) ?
C1B C15B C16B C17B . . . . -171.89(13) ?
C15B C16B C17B C18B . . . . -56.28(19) ?
C16B C17B C18B C19B . . . . 54.5(2) ?
C17B C18B C19B C20B . . . . -54.7(2) ?
C16B C15B C20B C19B . . . . -57.63(17) ?
C1B C15B C20B C19B . . . . 174.07(13) ?
C18B C19B C20B C15B . . . . 56.61(18) ?
O2C C1C C2C C3C . . . . 0.3(6) ?
O1C C1C C2C C3C . . . . -179.1(4) ?
O2C C1C C2C S1C . . . . -179.70(18) ?
O1C C1C C2C S1C . . . . 0.9(4) ?
C1C C2C C3C C4C . . . . 177.5(4) ?
S1C C2C C3C C4C . . . . -2.5(7) ?
C2C C3C C4C C5C . . . . 4.5(7) ?
C3C C4C C5C S1C . . . . -4.6(5) ?
C3C C2C S1C C5C . . . . -0.1(4) ?
C1C C2C S1C C5C . . . . 179.9(3) ?
C4C C5C S1C C2C . . . . 2.8(3) ?
O2C C1C C2C' C3C' . . . . 178.7(11) ?
O1C C1C C2C' C3C' . . . . -0.8(13) ?
O2C C1C C2C' S1C' . . . . 3.4(11) ?
O1C C1C C2C' S1C' . . . . -176.1(6) ?
C3C' C2C' S1C' C4C' . . . . 8.2(13) ?
C1C C2C' S1C' C4C' . . . . -176.1(10) ?
C2C' S1C' C4C' C5C' . . . . -9.2(14) ?
S1C' C4C' C5C' C3C' . . . . 7.6(18) ?
C1C C2C' C3C' C5C' . . . . 178.8(12) ?
S1C' C2C' C3C' C5C' . . . . -5.7(17) ?
C4C' C5C' C3C' C2C' . . . . -1.2(18) ?
O2D C1D C2D C3D . . . . 176.8(5) ?
O1D C1D C2D C3D . . . . -3.6(5) ?
O2D C1D C2D S1D . . . . -1.9(2) ?
O1D C1D C2D S1D . . . . 177.75(11) ?
C1D C2D C3D C4D . . . . -178.7(3) ?
S1D C2D C3D C4D . . . . 0.0(7) ?
C2D C3D C4D C5D . . . . -0.2(7) ?
C3D C4D C5D S1D . . . . 0.2(4) ?
C4D C5D S1D C2D . . . . -0.17(17) ?
C3D C2D S1D C5D . . . . 0.1(4) ?
C1D C2D S1D C5D . . . . 178.98(14) ?
O2D C1D C2D' C3D' . . . . -2(2) ?
O1D C1D C2D' C3D' . . . . 179(3) ?
O2D C1D C2D' S1D' . . . . 177.5(19) ?
O1D C1D C2D' S1D' . . . . -2(2) ?
C3D' C2D' S1D' C4D' . . . . -2(3) ?
C1D C2D' S1D' C4D' . . . . 178.9(19) ?
C2D' S1D' C4D' C5D' . . . . 2(4) ?
S1D' C4D' C5D' C3D' . . . . -2(6) ?
C1D C2D' C3D' C5D' . . . . -180(3) ?
S1D' C2D' C3D' C5D' . . . . 1(3) ?
C4D' C5D' C3D' C2D' . . . . 1(5) ?
_cod_database_fobs_code 2022819