#------------------------------------------------------------------------------
#$Date: 2020-02-12 08:35:16 +0200 (Wed, 12 Feb 2020) $
#$Revision: 248074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557306.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_1557306
loop_
_publ_author_name
'Muller II, Joseph E.'
'Osborn, Laura R.'
'Traver, Joseph R.'
'Hillesheim, Patrick C.'
'Zeller, Matthias'
'Mirjafari, Arsalan'
_publ_section_title
;
2-(Octadecylsulfanyl)-1,3-thiazole
;
_journal_coeditor_code BV4027
_journal_issue 2
_journal_name_full IUCrData
_journal_page_first x200170
_journal_paper_doi 10.1107/S2414314620001704
_journal_volume 5
_journal_year 2020
_chemical_formula_iupac 'C21 H39 N S2'
_chemical_formula_moiety 'C21 H39 N S2'
_chemical_formula_sum 'C21 H39 N S2'
_chemical_formula_weight 369.65
_chemical_name_systematic
;
2-(Octadecylsulfanyl)-1,3-thiazole
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90.376(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5457(6)
_cell_length_b 9.1108(10)
_cell_length_c 43.511(6)
_cell_measurement_reflns_used 9695
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 72.9486
_cell_measurement_theta_min 3.0403
_cell_volume 2198.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009),
publCIF (Westrip, 2010) and
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015, 2018) and
SHELXLE (H\"ubschle et al., 2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method 'omega and phi scans'
_diffrn_radiation_monochromator 'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.1129
_diffrn_reflns_av_unetI/netI 0.1361
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 53
_diffrn_reflns_limit_l_min -53
_diffrn_reflns_number 20191
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 73.024
_diffrn_reflns_theta_min 2.031
_diffrn_source 'I-mu-S microsource X-ray tube'
_diffrn_source_current '1.0 mA'
_diffrn_source_voltage '50 kV'
_exptl_absorpt_coefficient_mu 2.188
_exptl_absorpt_correction_T_max 0.2264
_exptl_absorpt_correction_T_min 0.0824
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.117
_exptl_crystal_description plate
_exptl_crystal_F_000 816
_exptl_crystal_size_max 0.160
_exptl_crystal_size_mid 0.140
_exptl_crystal_size_min 0.020
_refine_diff_density_max 0.978
_refine_diff_density_min -0.748
_refine_ls_abs_structure_details
;
Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.048
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 438
_refine_ls_number_reflns 8140
_refine_ls_number_restraints 44
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.1015
_refine_ls_R_factor_gt 0.0967
_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^)+(0.1736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2546
_refine_ls_wR_factor_ref 0.2630
_reflns_number_gt 7233
_reflns_number_total 8140
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bv4027sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 2198.4(4)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1557306
_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 0.721
_shelx_estimated_absorpt_t_max 0.958
_shelx_hkl_file
;
-1 0 0 15.3947 6.58561 1
1 0 0 28.2037 6.30804 7
1 0 0 20.3946 3.84016 2
-1 0 0 9.25083 5.20328 1
-1 0 0 11.2561 4.75817 3
-1 0 0 14.3884 4.18665 11
-2 0 0 1006.00 177.396 1
-2 0 0 1104.57 176.853 3
2 0 0 973.759 174.319 2
2 0 0 1089.31 176.595 7
-2 0 0 958.272 177.614 1
3 0 0 30.9288 8.48859 2
-3 0 0 39.7169 11.3777 3
-4 0 0 27.3103 11.6541 3
4 0 0 38.4876 19.9154 4
0 -1 0 -0.4072 2.81466 1
0 -1 0 0.30586 1.10953 9
0 1 0 1.50436 1.17322 2
0 1 0 1.23834 2.40924 7
1 -1 0 194.273 32.4960 9
-1 -1 0 114.479 34.8335 1
-1 -1 0 186.791 32.9769 3
-1 1 0 197.246 32.7714 3
1 1 0 225.706 34.0787 7
2 -1 0 584.017 107.886 2
-2 -1 0 691.369 110.389 3
2 -1 0 504.067 109.731 9
-2 -1 0 760.806 118.426 1
-2 -1 0 564.141 109.432 11
-2 -1 0 650.867 115.242 1
-2 1 0 644.615 109.751 3
2 1 0 609.449 107.641 2
2 1 0 681.224 110.632 7
3 -1 0 308.620 72.8047 4
-3 -1 0 414.499 75.3711 1
3 -1 0 373.644 63.2367 2
-3 -1 0 310.951 65.2118 3
-3 -1 0 413.734 64.1648 11
3 1 0 315.577 62.3237 2
-3 1 0 343.644 65.3976 3
3 1 0 374.793 65.5209 7
-4 -1 0 206.110 45.7210 3
4 -1 0 192.388 53.6772 4
4 1 0 289.808 60.5536 4
-4 1 0 238.721 45.7788 3
5 1 0 104.135 26.3824 8
5 1 0 85.3342 17.1419 5
6 1 0 39.0802 7.71814 5
1 -2 0 346.568 57.9470 1
1 -2 0 339.768 55.9435 9
1 -2 0 311.705 57.5186 1
-1 -2 0 339.102 55.5891 9
-1 -2 0 307.657 63.1267 1
-1 -2 0 293.486 61.9452 1
1 -2 0 305.088 55.3438 4
1 2 0 319.486 57.7407 7
1 2 0 273.966 54.9572 2
-1 2 0 354.654 56.3232 3
2 -2 0 468.047 88.0152 4
-2 -2 0 512.107 85.6926 3
-2 -2 0 426.409 87.1004 11
2 -2 0 508.275 84.6848 9
-2 -2 0 481.368 93.9519 1
-2 -2 0 542.065 84.6208 9
2 2 0 416.170 86.0864 7
-2 2 0 541.562 85.1667 3
2 2 0 453.640 83.6459 2
-3 -2 0 101.342 29.4742 1
-3 -2 0 76.4451 19.2581 3
-3 -2 0 97.2504 18.3152 9
-3 -2 0 98.4881 21.5403 11
3 -2 0 92.1903 16.6684 2
3 -2 0 64.1828 22.2630 4
3 2 0 60.3700 23.3044 7
3 2 0 78.0195 16.9124 2
-3 2 0 76.8518 18.5778 3
-4 -2 0 330.800 56.3359 3
4 2 0 301.353 48.4886 5
4 2 0 141.144 55.8617 7
4 2 0 257.397 66.5525 4
-4 2 0 361.391 55.4083 3
5 2 0 80.8670 33.8667 10
5 2 0 79.9162 26.8462 8
5 2 0 78.6152 15.4863 5
6 2 0 426.929 73.0862 5
0 -3 0 44.0525 15.9781 1
0 -3 0 18.4843 12.5959 1
0 -3 0 40.4569 9.91679 9
0 3 0 67.4489 10.0941 2
0 3 0 55.4874 13.0223 7
1 -3 0 208.626 43.8013 1
-1 -3 0 227.108 39.5148 9
1 -3 0 229.087 40.1059 9
-1 -3 0 199.655 48.5993 1
-1 -3 0 210.847 49.8053 1
1 -3 0 236.583 45.1066 1
1 -3 0 205.892 40.7412 11
1 3 0 216.186 39.0688 2
-1 3 0 237.431 42.0008 7
1 3 0 224.931 43.1116 7
-2 -3 0 73.8429 18.9578 11
-2 -3 0 66.9475 16.8031 3
2 -3 0 55.9884 15.0015 4
2 -3 0 78.7662 16.7611 9
-2 -3 0 84.9451 15.9882 9
-2 -3 0 63.8819 24.9641 1
-2 -3 0 69.3267 25.8177 1
-2 3 0 74.8427 16.6434 3
2 3 0 78.9123 15.0869 2
2 3 0 79.6224 19.4275 7
-3 -3 0 4560.35 786.606 9
3 -3 0 4559.28 784.999 2
-3 -3 0 4626.36 788.551 3
3 -3 0 5108.02 785.264 9
3 3 0 4491.10 788.935 7
-3 3 0 4390.01 787.095 3
-4 -3 0 30.9228 12.9539 3
4 3 0 43.2047 21.5068 4
4 3 0 25.5723 12.0576 7
-4 3 0 24.9921 11.3898 3
4 3 0 33.2714 7.31385 5
-5 -3 0 451.028 72.0150 6
5 3 0 364.176 74.1208 8
5 3 0 412.629 81.4688 10
5 3 0 275.950 64.1443 5
6 3 0 33.4550 6.82959 5
0 -4 0 542.572 91.4264 9
0 -4 0 489.146 105.628 1
0 -4 0 497.786 101.908 1
0 4 0 520.605 90.6529 2
0 4 0 554.676 94.6763 7
-1 -4 0 722.510 132.012 1
-1 -4 0 519.076 115.170 11
1 -4 0 601.037 113.925 11
1 -4 0 580.689 118.434 1
-1 -4 0 806.235 134.754 1
1 -4 0 589.989 118.378 1
1 -4 0 690.201 112.063 9
-1 -4 0 633.283 111.298 9
-1 4 0 639.332 114.257 7
1 4 0 636.787 116.054 7
1 4 0 676.574 110.860 2
-2 -4 0 158.360 35.1923 11
-2 -4 0 133.106 31.7414 3
-2 -4 0 139.732 43.5418 1
2 -4 0 145.126 31.5133 9
-2 -4 0 235.681 48.8053 1
-2 -4 0 159.915 30.9899 9
2 -4 0 149.334 30.6403 11
2 4 0 180.953 36.9124 7
-2 4 0 175.772 35.1212 7
2 4 0 160.760 31.4197 2
-3 -4 0 187.473 40.1491 3
-3 -4 0 190.822 44.4218 11
3 -4 0 238.389 41.7634 9
-3 -4 0 207.554 37.3342 9
3 4 0 180.002 42.4450 7
3 4 0 151.913 50.7353 4
3 4 0 168.893 33.6998 5
3 4 0 207.231 37.6962 2
-4 -4 0 138.206 33.5403 6
4 4 0 135.567 33.3947 8
4 4 0 103.026 30.3499 7
4 4 0 134.349 38.8682 10
4 4 0 144.565 24.2314 5
-5 -4 0 458.983 67.4494 6
5 4 0 269.516 65.7882 8
5 4 0 278.423 71.8030 10
5 4 0 345.612 58.2822 5
6 4 0 104.390 18.4706 5
0 -5 0 28.7718 13.5579 11
0 -5 0 22.5552 8.17399 9
0 -5 0 -2.6892 8.98028 1
0 5 0 26.2837 7.64586 2
0 5 0 29.1374 12.5003 7
1 -5 0 191.127 32.7226 9
-1 -5 0 174.002 49.3622 1
1 -5 0 142.478 34.3899 11
-1 -5 0 224.922 53.4496 1
-1 -5 0 163.270 32.8656 9
1 -5 0 146.738 39.9773 1
-1 -5 0 199.636 37.5259 11
1 5 0 109.673 33.4475 4
1 5 0 162.405 36.2492 7
1 5 0 184.298 31.2881 2
-1 5 0 144.639 36.3185 7
-2 -5 0 41.7617 12.3570 9
-2 -5 0 36.7239 13.5188 3
-2 -5 0 36.1382 15.5395 11
2 -5 0 42.6733 13.2100 9
-2 5 0 63.9424 17.3801 7
2 5 0 50.5623 13.4528 2
2 5 0 50.0133 19.4560 4
2 5 0 54.0895 17.9414 7
3 -5 0 1388.00 257.094 9
-3 -5 0 1488.19 261.407 3
3 5 0 1658.51 258.818 2
3 5 0 1366.11 252.455 5
3 5 0 1926.88 265.647 7
3 5 0 1126.43 265.973 4
-4 -5 0 188.175 39.0321 6
4 5 0 134.138 39.0938 10
4 5 0 123.243 23.8829 5
4 5 0 104.629 31.0588 8
-5 -5 0 175.966 39.1370 6
5 5 0 162.915 32.5990 5
5 5 0 200.527 40.6120 8
5 5 0 197.286 45.8943 10
6 5 0 32.3725 6.28052 5
0 -6 0 1638.79 282.369 9
0 -6 0 1427.07 287.590 11
0 -6 0 1756.81 279.028 5
0 6 0 1730.33 288.079 7
-1 -6 0 134.392 33.8484 11
1 -6 0 145.130 31.6836 11
1 -6 0 117.522 28.1668 9
1 -6 0 133.336 23.0003 5
-1 -6 0 129.064 26.6825 9
-1 -6 0 146.253 23.0373 5
-1 6 0 128.615 30.5661 7
1 6 0 59.6043 32.1393 7
1 6 0 106.244 28.7571 2
2 -6 0 475.768 84.6301 9
-2 -6 0 478.011 86.1433 9
2 -6 0 352.119 79.6855 5
-2 -6 0 409.745 85.6749 3
2 6 0 541.424 93.2681 7
2 6 0 505.128 79.6515 5
2 6 0 499.722 84.7497 2
-3 -6 0 57.3754 25.6904 6
3 6 0 100.384 14.9944 5
3 6 0 68.1787 31.5615 10
3 6 0 74.2765 28.0019 4
3 6 0 63.7397 24.2688 8
-4 -6 0 106.318 27.0745 6
4 6 0 72.0686 29.6577 10
4 6 0 80.7243 24.2523 8
4 6 0 92.9534 16.4081 5
-5 -6 0 55.2198 16.9806 6
5 6 0 60.5415 16.4416 8
5 6 0 64.5057 11.3511 5
0 -7 0 13.5056 4.66175 5
0 -7 0 4.17636 6.66397 9
0 7 0 10.2478 11.1316 7
1 -7 0 38.8536 9.00564 5
1 -7 0 40.1556 12.7279 9
-1 -7 0 42.7155 13.1972 9
-1 -7 0 44.9119 14.9739 3
-1 -7 0 46.1627 9.48333 5
1 7 0 45.5529 16.5469 7
-1 7 0 35.5448 16.9862 7
2 -7 0 646.912 99.0235 5
-2 -7 0 481.416 111.468 6
2 7 0 293.384 106.903 6
2 7 0 946.268 143.863 10
3 -7 0 935.815 157.091 5
-3 -7 0 1405.32 176.600 6
3 7 0 1032.68 181.301 10
3 7 0 858.648 165.785 8
3 7 0 354.441 162.027 6
3 7 0 998.796 157.073 5
-4 -7 0 11.5734 10.7979 6
4 7 0 1.48077 8.83413 10
4 7 0 8.88932 8.08565 8
4 7 0 7.37393 2.59411 5
-5 -7 0 36.3841 10.3204 6
5 7 0 10.3837 9.06368 10
5 7 0 31.8894 8.69362 8
0 -8 0 304.480 52.5919 5
0 8 0 292.678 64.0916 6
1 -8 0 18.3428 5.63845 5
-1 -8 0 16.2197 5.57143 5
1 8 0 25.4380 14.9879 6
-1 8 0 23.9206 14.1616 6
1 8 0 17.6844 19.1933 10
-2 -8 0 81.3941 29.1483 6
2 -8 0 87.9206 16.7713 5
2 8 0 70.1765 26.9824 6
2 8 0 117.410 36.2184 10
-3 -8 0 60.0194 20.7629 6
3 8 0 53.8309 25.3607 10
3 8 0 68.0956 17.9535 8
3 8 0 30.9995 17.0806 6
-4 -8 0 56.0932 20.9179 6
4 8 0 61.2532 15.1540 8
4 8 0 48.3089 17.3880 10
0 -9 0 60.6807 12.8076 5
0 9 0 42.2142 20.0712 6
0 9 0 113.755 36.0289 10
-1 -9 0 234.969 40.5385 5
1 -9 0 295.860 41.1429 5
1 9 0 141.070 47.3459 6
1 9 0 260.681 58.2556 10
-1 9 0 218.969 48.3600 6
2 -9 0 93.0603 14.4745 5
-2 -9 0 29.7333 18.6353 6
2 9 0 56.0557 23.2179 10
2 9 0 124.414 24.8046 6
3 -9 0 274.436 39.4801 5
-3 -9 0 228.254 48.0732 6
3 9 0 145.324 43.7107 6
3 9 0 247.882 47.6527 10
-4 -9 0 28.4586 10.0498 6
0 -10 0 354.293 48.6162 5
0 10 0 300.970 55.4165 6
0 10 0 178.900 58.6113 10
1 -10 0 37.6816 7.08833 5
-1 10 0 35.3700 16.1434 10
1 10 0 31.6641 12.6753 6
1 10 0 22.2054 12.9902 10
2 -10 0 8.83428 3.25760 5
-2 -10 0 7.85861 7.03563 6
2 10 0 11.8477 7.54539 6
-2 10 0 8.21534 12.1604 10
-3 -10 0 13.2731 6.16723 6
3 10 0 11.4160 5.54814 6
0 11 0 75.7988 17.0878 6
1 11 0 8.49308 5.26438 6
4 0 -1 60.6502 24.6604 4
-4 0 1 73.2207 18.4027 3
-3 0 1 89.9393 20.3023 3
3 0 -1 75.2006 15.4122 2
-2 0 1 610.554 103.797 3
-2 0 1 570.609 104.619 1
2 0 -1 554.188 101.533 2
2 0 -1 689.049 104.226 7
-2 0 1 549.820 104.355 1
-1 0 1 881.358 147.766 11
-1 0 1 763.282 149.222 1
1 0 -1 997.205 149.025 7
-1 0 1 878.327 148.605 3
1 0 -1 831.179 147.663 2
-1 0 -1 1103.70 203.466 11
1 0 1 1123.80 203.239 2
-1 0 -1 1268.48 204.479 3
-1 0 -1 1109.12 205.045 1
1 0 1 1400.78 204.509 7
2 0 1 499.233 70.4925 7
-2 0 -1 371.195 69.8553 3
-2 0 -1 353.565 70.5011 1
-2 0 -1 406.744 71.6504 1
2 0 1 349.046 67.5694 2
-3 0 -1 60.0113 14.6836 3
3 0 1 51.8263 10.8765 2
4 0 1 131.716 40.5941 4
-4 0 -1 142.691 30.3440 3
6 0 1 449.811 77.2710 5
6 1 -1 41.7067 8.18072 5
5 1 -1 170.056 42.3532 10
5 1 -1 96.1162 22.9890 5
5 1 -1 139.843 31.9633 8
4 -1 -1 307.612 68.8904 4
-4 -1 1 287.630 56.6317 3
4 1 -1 239.883 66.3537 4
-4 1 1 327.610 56.6646 3
3 -1 -1 187.213 36.1307 2
-3 -1 1 270.297 48.4635 1
-3 -1 1 206.376 37.4918 11
-3 -1 1 182.275 39.6741 3
3 1 -1 223.895 39.9851 7
3 1 -1 179.594 36.1801 2
-3 1 1 182.558 43.4820 3
-2 -1 1 441.168 89.9258 11
2 -1 -1 574.344 90.0817 9
-2 -1 1 517.182 96.4224 1
-2 -1 1 541.422 90.9421 3
-2 -1 1 491.706 95.4259 1
2 -1 -1 477.327 88.6755 2
2 1 -1 498.017 88.4319 2
2 1 -1 522.277 91.2215 7
-2 1 1 587.409 90.7462 3
-1 -1 1 273.751 46.5909 3
1 -1 -1 289.962 46.0658 9
-1 1 1 273.751 46.2624 3
1 1 -1 215.478 45.3164 2
1 1 -1 271.837 47.2687 7
0 -1 1 61.2899 11.4185 9
0 -1 1 44.6390 11.4476 4
0 -1 -1 65.2533 13.9952 1
0 -1 1 73.7649 14.8994 1
0 -1 -1 83.2754 11.6869 9
0 1 1 54.0597 11.2368 2
0 1 -1 60.1878 11.2829 2
0 1 -1 78.1266 15.5720 1
0 1 -1 65.5497 12.1986 7
-1 -1 -1 143.194 23.8769 3
-1 -1 -1 108.159 26.5098 1
1 -1 1 137.952 23.2897 9
1 1 1 88.2609 22.2353 2
1 1 1 150.994 24.6285 7
-1 1 -1 147.071 23.6702 3
-2 -1 -1 779.848 134.367 1
-2 -1 -1 736.662 128.935 3
-2 -1 -1 720.875 128.531 11
2 -1 1 721.625 126.747 2
-2 1 -1 727.357 128.537 3
2 1 1 648.892 126.411 2
2 1 1 869.276 129.726 7
-3 -1 -1 206.454 38.7554 11
3 -1 1 154.586 36.4222 2
-3 -1 -1 216.884 51.0187 1
-3 -1 -1 224.793 40.8913 3
3 -1 1 224.569 49.7836 4
3 1 1 238.365 40.7412 7
-3 1 -1 206.768 40.2043 3
-4 -1 -1 178.150 38.3195 3
4 -1 1 197.734 48.3151 4
4 1 1 166.723 47.6761 4
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1 3 -47 3.05146 7.56526 6
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0 -3 -47 65.3548 26.2295 6
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0 3 -47 50.1392 29.4160 6
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1 5 -47 4.56227 5.61831 6
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2 2 48 1.87110 5.49952 6
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1 3 -48 2.80842 7.23945 6
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0 -3 -48 44.7434 16.6808 6
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0 -4 48 67.2652 17.5263 6
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0 -2 -50 90.3226 26.4882 6
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1 1 -51 3.76686 6.38335 6
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1 2 -51 11.6520 8.15613 6
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0 -2 -51 32.6162 12.4358 6
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-1 -2 -51 13.8144 7.78946 6
-1 2 -51 8.06394 7.61533 6
1 2 51 13.5451 7.80288 8
1 2 51 12.4302 7.19925 6
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-1 3 51 1.80761 4.26726 6
1 3 -51 1.26426 5.30098 6
0 -3 51 2.96657 4.75820 6
0 3 -51 3.92767 6.27611 6
0 3 51 1.08720 4.23139 8
0 3 51 4.31078 4.35000 6
-1 -3 -51 1.02135 4.15682 6
-1 3 -51 0.84877 4.81644 6
1 3 51 1.57535 3.53498 6
-1 0 52 14.0095 7.98014 6
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-1 0 -52 17.9728 11.6719 6
1 0 52 20.6599 9.62678 6
1 0 52 54.8790 10.1061 8
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-1 1 52 10.3033 6.34806 6
0 -1 -52 6.79639 6.77530 6
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0 1 -52 12.1323 8.11851 6
1 -1 52 15.2695 6.11618 8
-1 -1 -52 17.6580 8.68313 6
1 1 52 10.4930 6.43464 6
1 1 52 20.5763 7.31169 8
-1 1 -52 11.6428 8.01884 6
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-1 2 52 17.4686 7.23709 6
0 -2 52 34.5901 10.3488 6
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0 2 -52 9.97343 8.69245 6
-1 -2 -52 3.95230 5.78169 6
1 2 52 5.94377 4.77908 6
-1 2 -52 1.55383 5.79950 6
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0 0 -53 1.27933 4.57185 6
-1 0 -53 32.1195 11.1621 6
-1 -1 53 21.0217 7.49428 6
-1 1 53 18.6131 7.19723 6
0 -1 -53 1.09427 4.79743 6
0 -1 53 1.13665 4.16974 6
0 1 53 0.71764 4.41113 6
0 1 -53 1.99382 4.81685 6
-1 -1 -53 10.7805 6.73991 6
1 1 53 10.9714 5.53034 6
-1 1 -53 7.36016 6.17476 6
0 -2 53 10.2294 7.15866 6
0 2 -53 16.1210 8.57363 6
0 2 53 23.9690 7.34475 6
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.2264
_exptl_absorpt_correction_T_min 0.0824
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 1.54186 5.546 9.098 43.511 90.015 90.117 89.937
)
;
_shelx_hkl_checksum 4550
_shelx_res_file
;
REM Best SHELXD solution FINAL CC 58.95
REM Fragments: 61
REM
TITL JM_TOOT_C18_MT_0m in P2(1)
JM_TOOT_C18_MT_0m.res
created by SHELXL-2018/3 at 12:59:31 on 31-Jul-2019
CELL 1.54178 5.54570 9.11080 43.51110 90.0000 90.3756 90.0000
ZERR 4.00 0.00060 0.00100 0.00570 0.0000 0.0054 0.0000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H N S
UNIT 84 156 4 8
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP -123.180
SIZE 0.16 0.14 0.02
L.S. 14
FMAP 2
ACTA
CONF
BOND $H
PLAN 111
ACTA
RIGU C17A > C21A
RIGU C17B > C21B
SADI C20A C21A C20B C21B
TWIN 1 0 0 0 -1 0 0 0 -1 -4
WGHT 0.173600
BASF 0.12845 0.30788 0.18880
FVAR 0.75652
N1A 3 -0.910174 0.963171 0.083455 11.00000 0.03996 0.02796 =
0.04864 0.00010 0.00056 -0.00347
C1A 1 -1.227449 0.890922 0.053178 11.00000 0.01849 0.05504 =
0.03119 0.00265 0.00038 0.00524
AFIX 43
H1A 2 -1.359748 0.902576 0.039414 11.00000 -1.20000
AFIX 0
S1A 4 -1.132476 0.726949 0.068120 11.00000 0.03253 0.02677 =
0.06054 -0.00029 -0.01088 -0.00115
C2A 1 -1.086114 1.002406 0.063853 11.00000 0.03228 0.02444 =
0.07434 -0.00594 0.00735 0.00310
AFIX 43
H2A 2 -1.110693 1.101489 0.057795 11.00000 -1.20000
AFIX 0
S2A 4 -0.722055 0.720242 0.112129 11.00000 0.03439 0.02779 =
0.07103 0.00161 -0.01504 -0.00349
C3A 1 -0.909829 0.823907 0.088685 11.00000 0.01540 0.03424 =
0.05451 0.00056 -0.00450 -0.00346
C4A 1 -0.548778 0.863306 0.130287 11.00000 0.02845 0.02423 =
0.05537 -0.00277 -0.00539 -0.00318
AFIX 23
H4AA 2 -0.454522 0.918792 0.114926 11.00000 -1.20000
H4AB 2 -0.655094 0.932302 0.141395 11.00000 -1.20000
AFIX 0
C5A 1 -0.380296 0.781405 0.152857 11.00000 0.03098 0.02900 =
0.06163 -0.00831 0.01100 0.00179
AFIX 23
H5AA 2 -0.479374 0.723997 0.167394 11.00000 -1.20000
H5AB 2 -0.279545 0.711484 0.141175 11.00000 -1.20000
AFIX 0
C6A 1 -0.220697 0.881686 0.170540 11.00000 0.03605 0.01995 =
0.05634 -0.00459 -0.00009 0.00800
AFIX 23
H6AA 2 -0.320040 0.951837 0.182357 11.00000 -1.20000
H6AB 2 -0.119161 0.938528 0.156183 11.00000 -1.20000
AFIX 0
C7A 1 -0.058474 0.793945 0.192714 11.00000 0.03130 0.03457 =
0.05997 -0.00208 -0.00357 0.00583
AFIX 23
H7AA 2 -0.161900 0.734007 0.206281 11.00000 -1.20000
H7AB 2 0.042393 0.725816 0.180595 11.00000 -1.20000
AFIX 0
C8A 1 0.103960 0.888094 0.212390 11.00000 0.03960 0.02776 =
0.05318 0.00267 0.00164 0.00882
AFIX 23
H8AA 2 0.003657 0.958254 0.224072 11.00000 -1.20000
H8AB 2 0.211172 0.945739 0.198867 11.00000 -1.20000
AFIX 0
C9A 1 0.257592 0.800815 0.234811 11.00000 0.03441 0.04037 =
0.06302 0.00771 -0.00306 0.01979
AFIX 23
H9AA 2 0.357113 0.730238 0.223130 11.00000 -1.20000
H9AB 2 0.150297 0.743610 0.248404 11.00000 -1.20000
AFIX 0
C10A 1 0.422736 0.895506 0.254570 11.00000 0.05236 0.03176 =
0.05888 0.00748 0.00708 0.01573
AFIX 23
H10A 2 0.323170 0.964711 0.266598 11.00000 -1.20000
H10B 2 0.528011 0.954173 0.240992 11.00000 -1.20000
AFIX 0
C11A 1 0.580952 0.806284 0.276725 11.00000 0.04344 0.04089 =
0.06648 0.01492 0.01071 0.02568
AFIX 23
H11A 2 0.475798 0.746010 0.290008 11.00000 -1.20000
H11B 2 0.683071 0.738580 0.264673 11.00000 -1.20000
AFIX 0
C12A 1 0.738755 0.899156 0.296500 11.00000 0.06690 0.04249 =
0.07003 0.01628 0.00916 0.03176
AFIX 23
H12A 2 0.636006 0.964899 0.308931 11.00000 -1.20000
H12B 2 0.840013 0.961604 0.283162 11.00000 -1.20000
AFIX 0
C13A 1 0.905961 0.810279 0.318495 11.00000 0.07016 0.05238 =
0.06412 0.02183 0.01922 0.03938
AFIX 23
H13A 2 0.804874 0.746109 0.331494 11.00000 -1.20000
H13B 2 1.011296 0.746216 0.306033 11.00000 -1.20000
AFIX 0
C14A 1 1.056075 0.900668 0.338274 11.00000 0.08860 0.04214 =
0.06122 0.01381 0.01469 0.02689
AFIX 23
H14A 2 0.950936 0.963980 0.350929 11.00000 -1.20000
H14B 2 1.156295 0.965510 0.325312 11.00000 -1.20000
AFIX 0
C15A 1 1.225890 0.809823 0.360146 11.00000 0.08173 0.05428 =
0.07233 0.02349 0.03373 0.03746
AFIX 23
H15A 2 1.126217 0.743174 0.372773 11.00000 -1.20000
H15B 2 1.334243 0.748473 0.347510 11.00000 -1.20000
AFIX 0
C16A 1 1.371029 0.901312 0.380384 11.00000 0.11662 0.05664 =
0.07514 0.02754 0.03846 0.04228
AFIX 23
H16A 2 1.262449 0.961754 0.393178 11.00000 -1.20000
H16B 2 1.468878 0.968876 0.367737 11.00000 -1.20000
AFIX 0
C17A 1 1.545882 0.810341 0.402313 11.00000 0.13053 0.08042 =
0.09298 0.05141 0.05837 0.07315
AFIX 23
H17A 2 1.447828 0.741971 0.414744 11.00000 -1.20000
H17B 2 1.655128 0.750604 0.389467 11.00000 -1.20000
AFIX 0
C18A 1 1.694657 0.902834 0.423498 11.00000 0.13993 0.09040 =
0.09798 0.04902 0.05510 0.07006
AFIX 23
H18A 2 1.584091 0.960429 0.436584 11.00000 -1.20000
H18B 2 1.787191 0.973481 0.410935 11.00000 -1.20000
AFIX 0
C19A 1 1.880316 0.817300 0.445482 11.00000 0.14091 0.10846 =
0.09703 0.06172 0.07160 0.08669
AFIX 23
H19A 2 1.788400 0.745451 0.457819 11.00000 -1.20000
H19B 2 1.993042 0.761172 0.432417 11.00000 -1.20000
AFIX 0
C20A 1 2.019728 0.907108 0.466141 11.00000 0.16919 0.11640 =
0.13043 0.04114 0.04304 0.08321
AFIX 23
H20A 2 1.905486 0.965017 0.478641 11.00000 -1.20000
H20B 2 2.112387 0.977688 0.453576 11.00000 -1.20000
AFIX 0
C21A 1 2.203257 0.829380 0.489024 11.00000 0.17664 0.14334 =
0.13691 0.09172 0.08591 0.11409
AFIX 137
H21A 2 2.365633 0.831955 0.480288 11.00000 -1.50000
H21B 2 2.154139 0.727159 0.492139 11.00000 -1.50000
H21C 2 2.203401 0.880998 0.508784 11.00000 -1.50000
AFIX 0
N1B 3 -0.361010 0.361271 0.031199 11.00000 0.02207 0.03064 =
0.04679 0.00438 0.00003 -0.01306
C1B 1 -0.345281 0.561464 -0.003102 11.00000 0.02498 0.03178 =
0.04602 0.00901 -0.01023 -0.01246
AFIX 43
H1B 2 -0.289999 0.619919 -0.019707 11.00000 -1.20000
AFIX 0
S1B 4 -0.607925 0.592324 0.018583 11.00000 0.03091 0.02779 =
0.05805 0.00272 -0.00333 -0.00030
C2B 1 -0.236973 0.440110 0.008092 11.00000 0.02062 0.02909 =
0.05212 -0.00381 0.00024 -0.00856
AFIX 43
H2B 2 -0.084246 0.408798 0.000816 11.00000 -1.20000
AFIX 0
S2B 4 -0.761032 0.368575 0.066693 11.00000 0.01813 0.02865 =
0.05681 -0.00093 -0.00320 -0.00207
C3B 1 -0.559033 0.430715 0.039178 11.00000 0.01570 0.03258 =
0.06569 -0.00585 -0.01417 -0.00145
C4B 1 -0.567036 0.259541 0.090861 11.00000 0.02144 0.03942 =
0.06439 -0.00268 -0.00168 0.00070
AFIX 23
H4BA 2 -0.665925 0.200980 0.105217 11.00000 -1.20000
H4BB 2 -0.473032 0.190771 0.078025 11.00000 -1.20000
AFIX 0
C5B 1 -0.391593 0.359781 0.109464 11.00000 0.02077 0.02310 =
0.03670 0.00105 -0.00701 -0.00196
AFIX 23
H5BA 2 -0.288999 0.415915 0.095109 11.00000 -1.20000
H5BB 2 -0.485597 0.430746 0.121769 11.00000 -1.20000
AFIX 0
C6B 1 -0.233564 0.268364 0.130626 11.00000 0.01741 0.02727 =
0.05591 0.00251 -0.00002 0.00098
AFIX 23
H6BA 2 -0.135299 0.200076 0.118203 11.00000 -1.20000
H6BB 2 -0.336775 0.209091 0.144346 11.00000 -1.20000
AFIX 0
C7B 1 -0.067726 0.364786 0.149944 11.00000 0.01231 0.02198 =
0.05614 -0.00561 -0.00124 -0.00801
AFIX 23
H7BA 2 0.034383 0.423721 0.136028 11.00000 -1.20000
H7BB 2 -0.167491 0.433812 0.161990 11.00000 -1.20000
AFIX 0
C8B 1 0.093703 0.280388 0.171767 11.00000 0.02525 0.02245 =
0.07086 0.00348 0.00886 0.00669
AFIX 23
H8BA 2 -0.008060 0.221157 0.185669 11.00000 -1.20000
H8BB 2 0.194445 0.211769 0.159752 11.00000 -1.20000
AFIX 0
C9B 1 0.256282 0.377355 0.190874 11.00000 0.02039 0.02382 =
0.06011 -0.00241 0.00146 -0.00117
AFIX 23
H9BA 2 0.155460 0.446583 0.202724 11.00000 -1.20000
H9BB 2 0.358888 0.435960 0.176956 11.00000 -1.20000
AFIX 0
C10B 1 0.418036 0.292916 0.213132 11.00000 0.02805 0.02793 =
0.06372 -0.00019 0.00280 0.00894
AFIX 23
H10C 2 0.315155 0.234480 0.227048 11.00000 -1.20000
H10D 2 0.518178 0.223425 0.201255 11.00000 -1.20000
AFIX 0
C11B 1 0.580710 0.388072 0.232156 11.00000 0.02974 0.03339 =
0.05583 0.00467 0.00708 0.00308
AFIX 23
H11C 2 0.480899 0.457543 0.244083 11.00000 -1.20000
H11D 2 0.684051 0.446439 0.218283 11.00000 -1.20000
AFIX 0
C12B 1 0.742921 0.301310 0.254530 11.00000 0.03638 0.02569 =
0.07463 0.01372 0.01347 0.01330
AFIX 23
H12C 2 0.639419 0.240664 0.267950 11.00000 -1.20000
H12D 2 0.845679 0.233823 0.242513 11.00000 -1.20000
AFIX 0
C13B 1 0.902021 0.395510 0.274376 11.00000 0.05960 0.02957 =
0.07161 0.01461 0.01879 0.00970
AFIX 23
H13C 2 0.799784 0.461581 0.286800 11.00000 -1.20000
H13D 2 1.004162 0.457444 0.261043 11.00000 -1.20000
AFIX 0
C14B 1 1.064716 0.306087 0.295969 11.00000 0.04375 0.03457 =
0.09029 0.02523 0.01254 0.02235
AFIX 23
H14C 2 0.962078 0.246454 0.309691 11.00000 -1.20000
H14D 2 1.162754 0.237694 0.283542 11.00000 -1.20000
AFIX 0
C15B 1 1.232435 0.399701 0.315518 11.00000 0.06651 0.04828 =
0.07744 0.02787 0.02030 0.03170
AFIX 23
H15C 2 1.134613 0.469594 0.327604 11.00000 -1.20000
H15D 2 1.337595 0.457688 0.301799 11.00000 -1.20000
AFIX 0
C16B 1 1.391885 0.309979 0.337695 11.00000 0.06664 0.04477 =
0.09278 0.03870 0.02369 0.03997
AFIX 23
H16C 2 1.286969 0.252074 0.351459 11.00000 -1.20000
H16D 2 1.489971 0.240101 0.325639 11.00000 -1.20000
AFIX 0
C17B 1 1.557506 0.403790 0.356953 11.00000 0.09148 0.04067 =
0.07385 0.02064 0.02564 0.02461
AFIX 23
H17C 2 1.458790 0.475483 0.368448 11.00000 -1.20000
H17D 2 1.664076 0.459935 0.343077 11.00000 -1.20000
AFIX 0
C18B 1 1.720548 0.315904 0.380721 11.00000 0.07641 0.04787 =
0.10826 0.03943 0.03879 0.03325
AFIX 23
H18C 2 1.614009 0.258535 0.394380 11.00000 -1.20000
H18D 2 1.821044 0.245277 0.369189 11.00000 -1.20000
AFIX 0
C19B 1 1.874497 0.404414 0.399233 11.00000 0.08048 0.05226 =
0.09371 0.03035 0.03539 0.03674
AFIX 23
H19C 2 1.774431 0.472867 0.411380 11.00000 -1.20000
H19D 2 1.978561 0.463942 0.385667 11.00000 -1.20000
AFIX 0
C20B 1 2.037408 0.314297 0.421602 11.00000 0.07625 0.09237 =
0.12591 0.07212 0.04620 0.05680
AFIX 23
H20C 2 1.932315 0.259883 0.435952 11.00000 -1.20000
H20D 2 2.127849 0.240942 0.409475 11.00000 -1.20000
AFIX 0
C21B 1 2.218894 0.405014 0.440563 11.00000 0.11520 0.10479 =
0.10227 0.03345 0.04631 0.05466
AFIX 137
H21D 2 2.133384 0.483177 0.451476 11.00000 -1.20000
H21E 2 2.338536 0.448541 0.426818 11.00000 -1.20000
H21F 2 2.300394 0.341123 0.455478 11.00000 -1.20000
AFIX 0
HKLF 4
REM JM_TOOT_C18_MT_0m in P2(1)
REM wR2 = 0.2630, GooF = S = 1.048, Restrained GooF = 1.047 for all data
REM R1 = 0.0967 for 7233 Fo > 4sig(Fo) and 0.1015 for all 8140 data
REM 438 parameters refined using 44 restraints
END
WGHT 0.1737 0.0000
REM Highest difference peak 0.978, deepest hole -0.748, 1-sigma level 0.125
Q1 1 -0.6814 0.9621 0.1232 11.00000 0.05 0.98
Q2 1 -0.6981 0.2915 0.0768 11.00000 0.05 0.96
Q3 1 2.2616 0.2490 0.4520 11.00000 0.05 0.89
Q4 1 2.2498 0.8605 0.4934 11.00000 0.05 0.79
Q5 1 1.6259 0.2370 0.3666 11.00000 0.05 0.79
Q6 1 2.0776 0.7444 0.4763 11.00000 0.05 0.78
Q7 1 1.2602 0.8615 0.3657 11.00000 0.05 0.78
Q8 1 1.9035 0.8639 0.4523 11.00000 0.05 0.75
Q9 1 -1.0798 0.9498 0.0795 11.00000 0.05 0.74
Q10 1 1.5704 0.8545 0.4095 11.00000 0.05 0.72
Q11 1 2.1035 0.3614 0.4292 11.00000 0.05 0.68
Q12 1 1.7459 0.7440 0.4339 11.00000 0.05 0.67
Q13 1 1.9270 0.2470 0.4100 11.00000 0.05 0.63
Q14 1 1.7715 0.3746 0.3867 11.00000 0.05 0.62
Q15 1 0.7663 0.3803 0.2655 11.00000 0.05 0.58
Q16 1 1.4397 0.7448 0.3898 11.00000 0.05 0.53
Q17 1 1.0999 0.3756 0.3063 11.00000 0.05 0.51
Q18 1 1.2755 0.2451 0.3256 11.00000 0.05 0.51
Q19 1 0.9383 0.8601 0.3242 11.00000 0.05 0.50
Q20 1 2.4377 0.3523 0.4686 11.00000 0.05 0.50
Q21 1 1.0995 0.7615 0.3500 11.00000 0.05 0.49
Q22 1 1.4357 0.3787 0.3473 11.00000 0.05 0.49
Q23 1 0.7813 0.7648 0.3079 11.00000 0.05 0.48
Q24 1 -1.1532 0.7360 0.0938 11.00000 0.05 0.47
Q25 1 0.8181 0.8073 0.3394 11.00000 0.05 0.46
Q26 1 0.5704 0.8854 0.2868 11.00000 0.05 0.45
Q27 1 -0.4605 0.5930 -0.0304 11.00000 0.05 0.45
Q28 1 0.4347 0.3915 0.2253 11.00000 0.05 0.45
Q29 1 2.3630 0.3635 0.4358 11.00000 0.05 0.45
Q30 1 -0.4170 0.3485 -0.0102 11.00000 0.05 0.44
Q31 1 0.2629 0.9022 0.2472 11.00000 0.05 0.44
Q32 1 -0.0822 0.3443 0.0292 11.00000 0.05 0.44
Q33 1 2.3819 0.7562 0.5117 11.00000 0.05 0.43
Q34 1 1.1630 0.8067 0.3767 11.00000 0.05 0.43
Q35 1 -0.0965 0.2594 0.0805 11.00000 0.05 0.42
Q36 1 -0.3805 0.2847 0.1239 11.00000 0.05 0.42
Q37 1 0.0984 0.4012 0.1840 11.00000 0.05 0.42
Q38 1 0.6018 0.2825 0.2467 11.00000 0.05 0.42
Q39 1 0.4324 0.7902 0.2636 11.00000 0.05 0.41
Q40 1 0.2532 0.2872 0.2057 11.00000 0.05 0.41
Q41 1 -0.5442 0.4156 0.1004 11.00000 0.05 0.41
Q42 1 -0.4686 0.3555 0.1209 11.00000 0.05 0.40
Q43 1 -0.7467 0.1466 0.0805 11.00000 0.05 0.40
Q44 1 0.5127 0.8222 0.2949 11.00000 0.05 0.40
Q45 1 -0.0721 0.5141 0.2113 11.00000 0.05 0.39
Q46 1 -0.8767 0.7462 0.1015 11.00000 0.05 0.39
Q47 1 -0.1832 0.7557 -0.0283 11.00000 0.05 0.39
Q48 1 -0.7156 0.3622 0.0483 11.00000 0.05 0.38
Q49 1 -0.4739 0.2347 0.0760 11.00000 0.05 0.37
Q50 1 0.6323 0.9013 0.3226 11.00000 0.05 0.37
Q51 1 0.8121 0.2902 0.2545 11.00000 0.05 0.37
Q52 1 -0.2052 0.8157 0.1781 11.00000 0.05 0.37
Q53 1 -0.1232 0.2330 -0.0179 11.00000 0.05 0.36
Q54 1 1.9775 0.3618 0.4003 11.00000 0.05 0.36
Q55 1 -1.2643 0.8530 0.0697 11.00000 0.05 0.36
Q56 1 0.9415 0.2531 0.2875 11.00000 0.05 0.36
Q57 1 0.8561 0.9113 0.3342 11.00000 0.05 0.36
Q58 1 0.5018 0.9234 0.2988 11.00000 0.05 0.36
Q59 1 -0.0527 0.2963 0.1611 11.00000 0.05 0.36
Q60 1 1.4440 1.0662 0.4637 11.00000 0.05 0.36
Q61 1 -0.5741 0.5882 -0.0054 11.00000 0.05 0.35
Q62 1 -0.8441 0.2633 0.0544 11.00000 0.05 0.35
Q63 1 -0.7991 0.3616 0.0871 11.00000 0.05 0.35
Q64 1 -0.7407 0.7099 0.0834 11.00000 0.05 0.35
Q65 1 -0.9236 0.8441 0.0952 11.00000 0.05 0.35
Q66 1 0.1093 0.8090 0.2255 11.00000 0.05 0.35
Q67 1 2.3099 0.8469 0.5232 11.00000 0.05 0.35
Q68 1 -0.6763 0.6750 0.0023 11.00000 0.05 0.34
Q69 1 -0.6079 0.7244 0.0945 11.00000 0.05 0.34
Q70 1 -0.5379 0.0598 0.0578 11.00000 0.05 0.34
Q71 1 -0.5206 0.6868 0.0287 11.00000 0.05 0.34
Q72 1 -0.3067 0.1541 0.1232 11.00000 0.05 0.34
Q73 1 1.8801 0.5644 0.4519 11.00000 0.05 0.34
Q74 1 -0.6344 0.5847 0.0422 11.00000 0.05 0.34
Q75 1 -0.2621 0.6492 -0.0006 11.00000 0.05 0.34
Q76 1 -0.1844 0.1713 0.1302 11.00000 0.05 0.34
Q77 1 -0.0930 0.4220 0.0805 11.00000 0.05 0.34
Q78 1 -1.3988 0.9452 0.0785 11.00000 0.05 0.34
Q79 1 -0.3152 0.5994 -0.0044 11.00000 0.05 0.33
Q80 1 1.6416 0.8660 0.4428 11.00000 0.05 0.32
Q81 1 -1.2107 0.8853 0.0305 11.00000 0.05 0.32
Q82 1 -0.2172 0.6550 -0.0538 11.00000 0.05 0.32
Q83 1 -0.1265 0.9140 0.2114 11.00000 0.05 0.32
Q84 1 -0.0640 0.9029 0.2063 11.00000 0.05 0.32
Q85 1 -0.8063 0.8988 0.0750 11.00000 0.05 0.32
Q86 1 2.0038 0.4325 0.3930 11.00000 0.05 0.32
Q87 1 0.4409 0.6283 0.2591 11.00000 0.05 0.32
Q88 1 -1.0042 1.2593 0.0313 11.00000 0.05 0.32
Q89 1 0.7184 0.7132 0.2549 11.00000 0.05 0.32
Q90 1 -0.1576 0.3516 0.1721 11.00000 0.05 0.32
Q91 1 1.7912 0.8086 0.4639 11.00000 0.05 0.31
Q92 1 -0.2147 1.0059 0.1275 11.00000 0.05 0.31
Q93 1 2.0756 0.4958 0.4349 11.00000 0.05 0.31
Q94 1 0.6401 0.8297 0.3233 11.00000 0.05 0.31
Q95 1 -0.2763 0.7569 0.0051 11.00000 0.05 0.31
Q96 1 -0.3920 0.9750 0.1061 11.00000 0.05 0.31
Q97 1 0.1656 0.9007 0.2603 11.00000 0.05 0.31
Q98 1 2.2459 0.5714 0.4948 11.00000 0.05 0.31
Q99 1 -0.3790 0.9208 0.1637 11.00000 0.05 0.31
Q100 1 -0.7767 0.5829 0.0079 11.00000 0.05 0.31
Q101 1 1.6772 0.5890 0.4356 11.00000 0.05 0.31
Q102 1 1.0104 0.2986 0.2751 11.00000 0.05 0.31
Q103 1 0.0403 0.2256 -0.0005 11.00000 0.05 0.31
Q104 1 -0.3871 0.5639 0.0218 11.00000 0.05 0.30
Q105 1 -0.3891 0.0483 0.0824 11.00000 0.05 0.30
Q106 1 -0.6466 0.2773 0.0477 11.00000 0.05 0.30
Q107 1 -0.1125 0.3165 -0.0171 11.00000 0.05 0.30
Q108 1 -0.1536 0.4571 0.1380 11.00000 0.05 0.30
Q109 1 0.1694 0.8073 0.2585 11.00000 0.05 0.30
Q110 1 0.9872 0.4209 0.2685 11.00000 0.05 0.30
Q111 1 -0.7192 0.4721 0.1237 11.00000 0.05 0.30
;
_shelx_res_checksum 72400
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
N N1A -0.9102(18) 0.9632(9) 0.08345(19) 0.0389(19) Uani d 1
C C1A -1.2274(17) 0.8909(13) 0.05318(19) 0.035(2) Uani d 1
H H1A -1.359748 0.902576 0.039414 0.042 Uiso calc 1
S S1A -1.1325(5) 0.7269(3) 0.06812(6) 0.0400(6) Uani d 1
C C2A -1.086(2) 1.0024(11) 0.0639(3) 0.044(2) Uani d 1
H H2A -1.110693 1.101489 0.057795 0.052 Uiso calc 1
S S2A -0.7221(5) 0.7202(3) 0.11213(7) 0.0445(6) Uani d 1
C C3A -0.9098(18) 0.8239(11) 0.0887(2) 0.035(2) Uani d 1
C C4A -0.5488(18) 0.8633(11) 0.1303(2) 0.036(2) Uani d 1
H H4AA -0.454522 0.918792 0.114926 0.043 Uiso calc 1
H H4AB -0.655094 0.932302 0.141395 0.043 Uiso calc 1
C C5A -0.380(2) 0.7814(11) 0.1529(3) 0.040(2) Uani d 1
H H5AA -0.479374 0.723997 0.167394 0.049 Uiso calc 1
H H5AB -0.279545 0.711484 0.141175 0.049 Uiso calc 1
C C6A -0.221(2) 0.8817(11) 0.1705(2) 0.037(2) Uani d 1
H H6AA -0.320040 0.951837 0.182357 0.045 Uiso calc 1
H H6AB -0.119161 0.938528 0.156183 0.045 Uiso calc 1
C C7A -0.058(2) 0.7939(12) 0.1927(3) 0.042(2) Uani d 1
H H7AA -0.161900 0.734007 0.206281 0.050 Uiso calc 1
H H7AB 0.042393 0.725816 0.180595 0.050 Uiso calc 1
C C8A 0.104(2) 0.8881(11) 0.2124(2) 0.040(2) Uani d 1
H H8AA 0.003657 0.958254 0.224072 0.048 Uiso calc 1
H H8AB 0.211172 0.945739 0.198867 0.048 Uiso calc 1
C C9A 0.258(2) 0.8008(13) 0.2348(3) 0.046(2) Uani d 1
H H9AA 0.357113 0.730238 0.223130 0.055 Uiso calc 1
H H9AB 0.150297 0.743610 0.248404 0.055 Uiso calc 1
C C10A 0.423(2) 0.8955(12) 0.2546(3) 0.048(3) Uani d 1
H H10A 0.323170 0.964711 0.266598 0.057 Uiso calc 1
H H10B 0.528011 0.954173 0.240992 0.057 Uiso calc 1
C C11A 0.581(2) 0.8063(13) 0.2767(3) 0.050(3) Uani d 1
H H11A 0.475798 0.746010 0.290008 0.060 Uiso calc 1
H H11B 0.683071 0.738580 0.264673 0.060 Uiso calc 1
C C12A 0.739(3) 0.8992(13) 0.2965(3) 0.060(3) Uani d 1
H H12A 0.636006 0.964899 0.308931 0.072 Uiso calc 1
H H12B 0.840013 0.961604 0.283162 0.072 Uiso calc 1
C C13A 0.906(3) 0.8103(15) 0.3185(3) 0.062(4) Uani d 1
H H13A 0.804874 0.746109 0.331494 0.075 Uiso calc 1
H H13B 1.011296 0.746216 0.306033 0.075 Uiso calc 1
C C14A 1.056(3) 0.9007(14) 0.3383(3) 0.064(4) Uani d 1
H H14A 0.950936 0.963980 0.350929 0.077 Uiso calc 1
H H14B 1.156295 0.965510 0.325312 0.077 Uiso calc 1
C C15A 1.226(3) 0.8098(16) 0.3601(3) 0.069(4) Uani d 1
H H15A 1.126217 0.743174 0.372773 0.083 Uiso calc 1
H H15B 1.334243 0.748473 0.347510 0.083 Uiso calc 1
C C16A 1.371(4) 0.9013(17) 0.3804(4) 0.083(6) Uani d 1
H H16A 1.262449 0.961754 0.393178 0.099 Uiso calc 1
H H16B 1.468878 0.968876 0.367737 0.099 Uiso calc 1
C C17A 1.546(4) 0.810(2) 0.4023(4) 0.101(6) Uani d 1
H H17A 1.447828 0.741971 0.414744 0.121 Uiso calc 1
H H17B 1.655128 0.750604 0.389467 0.121 Uiso calc 1
C C18A 1.695(4) 0.903(2) 0.4235(4) 0.109(7) Uani d 1
H H18A 1.584091 0.960429 0.436584 0.131 Uiso calc 1
H H18B 1.787191 0.973481 0.410935 0.131 Uiso calc 1
C C19A 1.880(5) 0.817(2) 0.4455(5) 0.115(7) Uani d 1
H H19A 1.788400 0.745451 0.457819 0.138 Uiso calc 1
H H19B 1.993042 0.761172 0.432417 0.138 Uiso calc 1
C C20A 2.020(5) 0.907(3) 0.4661(6) 0.138(9) Uani d 1
H H20A 1.905486 0.965017 0.478641 0.166 Uiso calc 1
H H20B 2.112387 0.977688 0.453576 0.166 Uiso calc 1
C C21A 2.203(5) 0.829(3) 0.4890(5) 0.152(10) Uani d 1
H H21A 2.365633 0.831955 0.480288 0.228 Uiso calc 1
H H21B 2.154139 0.727159 0.492139 0.228 Uiso calc 1
H H21C 2.203401 0.880998 0.508784 0.228 Uiso calc 1
N N1B -0.3610(15) 0.3613(9) 0.03120(17) 0.0332(16) Uani d 1
C C1B -0.3453(17) 0.5615(11) -0.0031(2) 0.034(2) Uani d 1
H H1B -0.289999 0.619919 -0.019707 0.041 Uiso calc 1
S S1B -0.6079(5) 0.5923(3) 0.01858(6) 0.0389(5) Uani d 1
C C2B -0.2370(18) 0.4401(11) 0.0081(2) 0.034(2) Uani d 1
H H2B -0.084246 0.408798 0.000816 0.041 Uiso calc 1
S S2B -0.7610(4) 0.3686(3) 0.06669(6) 0.0345(5) Uani d 1
C C3B -0.5590(17) 0.4307(11) 0.0392(2) 0.038(2) Uani d 1
C C4B -0.5670(18) 0.2595(13) 0.0909(3) 0.042(3) Uani d 1
H H4BA -0.665925 0.200980 0.105217 0.050 Uiso calc 1
H H4BB -0.473032 0.190771 0.078025 0.050 Uiso calc 1
C C5B -0.3916(16) 0.3598(10) 0.10946(19) 0.0269(17) Uani d 1
H H5BA -0.288999 0.415915 0.095109 0.032 Uiso calc 1
H H5BB -0.485597 0.430746 0.121769 0.032 Uiso calc 1
C C6B -0.2336(18) 0.2684(10) 0.1306(2) 0.034(2) Uani d 1
H H6BA -0.135299 0.200076 0.118203 0.040 Uiso calc 1
H H6BB -0.336775 0.209091 0.144346 0.040 Uiso calc 1
C C7B -0.0677(15) 0.3648(11) 0.1499(2) 0.0301(17) Uani d 1
H H7BA 0.034383 0.423721 0.136028 0.036 Uiso calc 1
H H7BB -0.167491 0.433812 0.161990 0.036 Uiso calc 1
C C8B 0.094(2) 0.2804(11) 0.1718(3) 0.039(2) Uani d 1
H H8BA -0.008060 0.221157 0.185669 0.047 Uiso calc 1
H H8BB 0.194445 0.211769 0.159752 0.047 Uiso calc 1
C C9B 0.2563(18) 0.3774(11) 0.1909(2) 0.0348(18) Uani d 1
H H9BA 0.155460 0.446583 0.202724 0.042 Uiso calc 1
H H9BB 0.358888 0.435960 0.176956 0.042 Uiso calc 1
C C10B 0.4180(19) 0.2929(11) 0.2131(2) 0.040(2) Uani d 1
H H10C 0.315155 0.234480 0.227048 0.048 Uiso calc 1
H H10D 0.518178 0.223425 0.201255 0.048 Uiso calc 1
C C11B 0.5807(19) 0.3881(12) 0.2322(2) 0.040(2) Uani d 1
H H11C 0.480899 0.457543 0.244083 0.048 Uiso calc 1
H H11D 0.684051 0.446439 0.218283 0.048 Uiso calc 1
C C12B 0.743(2) 0.3013(11) 0.2545(3) 0.046(3) Uani d 1
H H12C 0.639419 0.240664 0.267950 0.055 Uiso calc 1
H H12D 0.845679 0.233823 0.242513 0.055 Uiso calc 1
C C13B 0.902(3) 0.3955(12) 0.2744(3) 0.054(3) Uani d 1
H H13C 0.799784 0.461581 0.286800 0.064 Uiso calc 1
H H13D 1.004162 0.457444 0.261043 0.064 Uiso calc 1
C C14B 1.065(2) 0.3061(13) 0.2960(3) 0.056(3) Uani d 1
H H14C 0.962078 0.246454 0.309691 0.067 Uiso calc 1
H H14D 1.162754 0.237694 0.283542 0.067 Uiso calc 1
C C15B 1.232(3) 0.3997(14) 0.3155(3) 0.064(4) Uani d 1
H H15C 1.134613 0.469594 0.327604 0.077 Uiso calc 1
H H15D 1.337595 0.457688 0.301799 0.077 Uiso calc 1
C C16B 1.392(3) 0.3100(15) 0.3377(4) 0.068(4) Uani d 1
H H16C 1.286969 0.252074 0.351459 0.082 Uiso calc 1
H H16D 1.489971 0.240101 0.325639 0.082 Uiso calc 1
C C17B 1.558(3) 0.4038(14) 0.3570(3) 0.069(4) Uani d 1
H H17C 1.458790 0.475483 0.368448 0.082 Uiso calc 1
H H17D 1.664076 0.459935 0.343077 0.082 Uiso calc 1
C C18B 1.721(3) 0.3159(16) 0.3807(4) 0.077(4) Uani d 1
H H18C 1.614009 0.258535 0.394380 0.093 Uiso calc 1
H H18D 1.821044 0.245277 0.369189 0.093 Uiso calc 1
C C19B 1.874(3) 0.4044(16) 0.3992(4) 0.075(4) Uani d 1
H H19C 1.774431 0.472867 0.411380 0.090 Uiso calc 1
H H19D 1.978561 0.463942 0.385667 0.090 Uiso calc 1
C C20B 2.037(3) 0.314(2) 0.4216(5) 0.098(6) Uani d 1
H H20C 1.932315 0.259883 0.435952 0.118 Uiso calc 1
H H20D 2.127849 0.240942 0.409475 0.118 Uiso calc 1
C C21B 2.219(4) 0.405(2) 0.4406(4) 0.107(6) Uani d 1
H H21D 2.133384 0.483177 0.451476 0.129 Uiso calc 1
H H21E 2.338536 0.448541 0.426818 0.129 Uiso calc 1
H H21F 2.300394 0.341123 0.455478 0.129 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
N1A 0.040(5) 0.028(4) 0.049(4) -0.003(4) 0.001(4) 0.000(3)
C1A 0.018(4) 0.055(6) 0.031(4) 0.005(5) 0.000(3) 0.003(4)
S1A 0.0325(13) 0.0268(11) 0.0605(14) -0.0012(11) -0.0109(10) -0.0003(11)
C2A 0.032(5) 0.024(5) 0.074(7) 0.003(4) 0.007(5) -0.006(5)
S2A 0.0344(14) 0.0278(11) 0.0710(15) -0.0035(12) -0.0150(11) 0.0016(12)
C3A 0.015(4) 0.034(5) 0.055(5) -0.003(4) -0.004(4) 0.001(4)
C4A 0.028(5) 0.024(4) 0.055(5) -0.003(4) -0.005(4) -0.003(4)
C5A 0.031(5) 0.029(5) 0.062(6) 0.002(5) 0.011(5) -0.008(4)
C6A 0.036(6) 0.020(4) 0.056(5) 0.008(4) 0.000(4) -0.005(4)
C7A 0.031(6) 0.035(5) 0.060(6) 0.006(5) -0.004(4) -0.002(5)
C8A 0.040(6) 0.028(5) 0.053(5) 0.009(5) 0.002(4) 0.003(4)
C9A 0.034(6) 0.040(6) 0.063(6) 0.020(5) -0.003(5) 0.008(5)
C10A 0.052(7) 0.032(6) 0.059(6) 0.016(5) 0.007(5) 0.007(4)
C11A 0.043(7) 0.041(6) 0.066(7) 0.026(6) 0.011(5) 0.015(5)
C12A 0.067(8) 0.042(7) 0.070(7) 0.032(7) 0.009(7) 0.016(5)
C13A 0.070(9) 0.052(7) 0.064(7) 0.039(7) 0.019(6) 0.022(6)
C14A 0.089(11) 0.042(7) 0.061(7) 0.027(7) 0.015(7) 0.014(5)
C15A 0.082(11) 0.054(7) 0.072(8) 0.037(8) 0.034(8) 0.023(7)
C16A 0.117(14) 0.057(9) 0.075(9) 0.042(10) 0.038(10) 0.028(7)
C17A 0.131(16) 0.080(11) 0.093(10) 0.073(11) 0.058(9) 0.051(8)
C18A 0.140(18) 0.090(12) 0.098(11) 0.070(12) 0.055(9) 0.049(8)
C19A 0.141(16) 0.108(14) 0.097(11) 0.087(13) 0.072(9) 0.062(9)
C20A 0.17(2) 0.116(18) 0.130(17) 0.083(16) 0.043(12) 0.041(12)
C21A 0.18(2) 0.14(2) 0.137(15) 0.114(17) 0.086(12) 0.092(13)
N1B 0.022(4) 0.031(4) 0.047(4) -0.013(3) 0.000(3) 0.004(3)
C1B 0.025(4) 0.032(5) 0.046(5) -0.012(4) -0.010(4) 0.009(4)
S1B 0.0309(12) 0.0278(11) 0.0580(13) -0.0003(10) -0.0033(10) 0.0027(10)
C2B 0.021(5) 0.029(4) 0.052(5) -0.009(4) 0.000(4) -0.004(4)
S2B 0.0181(10) 0.0287(10) 0.0568(12) -0.0021(9) -0.0032(9) -0.0009(10)
C3B 0.016(5) 0.033(5) 0.066(6) -0.001(4) -0.014(4) -0.006(4)
C4B 0.021(5) 0.039(6) 0.064(7) 0.001(4) -0.002(4) -0.003(4)
C5B 0.021(4) 0.023(4) 0.037(4) -0.002(4) -0.007(3) 0.001(3)
C6B 0.017(4) 0.027(4) 0.056(5) 0.001(4) 0.000(4) 0.003(4)
C7B 0.012(4) 0.022(4) 0.056(5) -0.008(4) -0.001(3) -0.006(4)
C8B 0.025(5) 0.022(4) 0.071(7) 0.007(4) 0.009(4) 0.003(4)
C9B 0.020(4) 0.024(4) 0.060(5) -0.001(4) 0.001(4) -0.002(4)
C10B 0.028(5) 0.028(5) 0.064(6) 0.009(4) 0.003(4) 0.000(4)
C11B 0.030(5) 0.033(5) 0.056(6) 0.003(5) 0.007(4) 0.005(4)
C12B 0.036(6) 0.026(5) 0.075(7) 0.013(5) 0.013(5) 0.014(5)
C13B 0.060(8) 0.030(6) 0.072(7) 0.010(6) 0.019(6) 0.015(5)
C14B 0.044(7) 0.035(6) 0.090(9) 0.022(6) 0.013(6) 0.025(6)
C15B 0.067(9) 0.048(7) 0.077(8) 0.032(7) 0.020(7) 0.028(6)
C16B 0.067(9) 0.045(7) 0.093(9) 0.040(7) 0.024(8) 0.039(7)
C17B 0.091(11) 0.041(7) 0.074(8) 0.025(7) 0.026(7) 0.021(6)
C18B 0.076(10) 0.048(7) 0.108(10) 0.033(7) 0.039(7) 0.039(6)
C19B 0.080(10) 0.052(8) 0.094(9) 0.037(7) 0.035(7) 0.030(6)
C20B 0.076(11) 0.092(12) 0.126(13) 0.057(9) 0.046(7) 0.072(10)
C21B 0.115(15) 0.105(15) 0.102(12) 0.055(11) 0.046(9) 0.033(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3A N1A C2A 112.0(9)
C2A C1A S1A 110.3(7)
C2A C1A H1A 124.9
S1A C1A H1A 124.9
C1A S1A C3A 88.2(5)
N1A C2A C1A 115.6(10)
N1A C2A H2A 122.2
C1A C2A H2A 122.2
C3A S2A C4A 100.4(5)
N1A C3A S2A 129.8(8)
N1A C3A S1A 113.9(8)
S2A C3A S1A 116.3(6)
C5A C4A S2A 104.4(7)
C5A C4A H4AA 110.9
S2A C4A H4AA 110.9
C5A C4A H4AB 110.9
S2A C4A H4AB 110.9
H4AA C4A H4AB 108.9
C6A C5A C4A 112.9(8)
C6A C5A H5AA 109.0
C4A C5A H5AA 109.0
C6A C5A H5AB 109.0
C4A C5A H5AB 109.0
H5AA C5A H5AB 107.8
C5A C6A C7A 110.5(9)
C5A C6A H6AA 109.6
C7A C6A H6AA 109.6
C5A C6A H6AB 109.6
C7A C6A H6AB 109.6
H6AA C6A H6AB 108.1
C8A C7A C6A 113.9(8)
C8A C7A H7AA 108.8
C6A C7A H7AA 108.8
C8A C7A H7AB 108.8
C6A C7A H7AB 108.8
H7AA C7A H7AB 107.7
C7A C8A C9A 113.5(9)
C7A C8A H8AA 108.9
C9A C8A H8AA 108.9
C7A C8A H8AB 108.9
C9A C8A H8AB 108.9
H8AA C8A H8AB 107.7
C8A C9A C10A 113.6(9)
C8A C9A H9AA 108.8
C10A C9A H9AA 108.8
C8A C9A H9AB 108.8
C10A C9A H9AB 108.8
H9AA C9A H9AB 107.7
C9A C10A C11A 113.3(9)
C9A C10A H10A 108.9
C11A C10A H10A 108.9
C9A C10A H10B 108.9
C11A C10A H10B 108.9
H10A C10A H10B 107.7
C12A C11A C10A 113.2(10)
C12A C11A H11A 108.9
C10A C11A H11A 108.9
C12A C11A H11B 108.9
C10A C11A H11B 108.9
H11A C11A H11B 107.7
C11A C12A C13A 113.9(10)
C11A C12A H12A 108.8
C13A C12A H12A 108.8
C11A C12A H12B 108.8
C13A C12A H12B 108.8
H12A C12A H12B 107.7
C14A C13A C12A 114.0(11)
C14A C13A H13A 108.7
C12A C13A H13A 108.7
C14A C13A H13B 108.7
C12A C13A H13B 108.7
H13A C13A H13B 107.6
C13A C14A C15A 113.6(11)
C13A C14A H14A 108.8
C15A C14A H14A 108.8
C13A C14A H14B 108.8
C15A C14A H14B 108.8
H14A C14A H14B 107.7
C16A C15A C14A 113.1(12)
C16A C15A H15A 109.0
C14A C15A H15A 109.0
C16A C15A H15B 109.0
C14A C15A H15B 109.0
H15A C15A H15B 107.8
C15A C16A C17A 113.5(13)
C15A C16A H16A 108.9
C17A C16A H16A 108.9
C15A C16A H16B 108.9
C17A C16A H16B 108.9
H16A C16A H16B 107.7
C18A C17A C16A 114.1(15)
C18A C17A H17A 108.7
C16A C17A H17A 108.7
C18A C17A H17B 108.7
C16A C17A H17B 108.7
H17A C17A H17B 107.6
C17A C18A C19A 116.4(16)
C17A C18A H18A 108.2
C19A C18A H18A 108.2
C17A C18A H18B 108.2
C19A C18A H18B 108.2
H18A C18A H18B 107.3
C20A C19A C18A 115.9(18)
C20A C19A H19A 108.3
C18A C19A H19A 108.3
C20A C19A H19B 108.3
C18A C19A H19B 108.3
H19A C19A H19B 107.4
C19A C20A C21A 119(2)
C19A C20A H20A 107.7
C21A C20A H20A 107.7
C19A C20A H20B 107.7
C21A C20A H20B 107.7
H20A C20A H20B 107.1
C20A C21A H21A 109.5
C20A C21A H21B 109.5
H21A C21A H21B 109.5
C20A C21A H21C 109.5
H21A C21A H21C 109.5
H21B C21A H21C 109.5
C3B N1B C2B 110.7(9)
C2B C1B S1B 107.8(7)
C2B C1B H1B 126.1
S1B C1B H1B 126.1
C3B S1B C1B 90.8(5)
C1B C2B N1B 117.1(9)
C1B C2B H2B 121.5
N1B C2B H2B 121.5
C3B S2B C4B 101.3(5)
N1B C3B S2B 124.6(8)
N1B C3B S1B 113.4(8)
S2B C3B S1B 122.0(6)
C5B C4B S2B 110.4(8)
C5B C4B H4BA 109.6
S2B C4B H4BA 109.6
C5B C4B H4BB 109.6
S2B C4B H4BB 109.6
H4BA C4B H4BB 108.1
C6B C5B C4B 110.5(8)
C6B C5B H5BA 109.6
C4B C5B H5BA 109.6
C6B C5B H5BB 109.6
C4B C5B H5BB 109.6
H5BA C5B H5BB 108.1
C5B C6B C7B 111.3(8)
C5B C6B H6BA 109.4
C7B C6B H6BA 109.4
C5B C6B H6BB 109.4
C7B C6B H6BB 109.4
H6BA C6B H6BB 108.0
C8B C7B C6B 114.0(8)
C8B C7B H7BA 108.7
C6B C7B H7BA 108.7
C8B C7B H7BB 108.7
C6B C7B H7BB 108.7
H7BA C7B H7BB 107.6
C9B C8B C7B 113.4(8)
C9B C8B H8BA 108.9
C7B C8B H8BA 108.9
C9B C8B H8BB 108.9
C7B C8B H8BB 108.9
H8BA C8B H8BB 107.7
C8B C9B C10B 113.7(8)
C8B C9B H9BA 108.8
C10B C9B H9BA 108.8
C8B C9B H9BB 108.8
C10B C9B H9BB 108.8
H9BA C9B H9BB 107.7
C11B C10B C9B 114.1(8)
C11B C10B H10C 108.7
C9B C10B H10C 108.7
C11B C10B H10D 108.7
C9B C10B H10D 108.7
H10C C10B H10D 107.6
C10B C11B C12B 113.6(9)
C10B C11B H11C 108.9
C12B C11B H11C 108.9
C10B C11B H11D 108.9
C12B C11B H11D 108.9
H11C C11B H11D 107.7
C13B C12B C11B 114.2(8)
C13B C12B H12C 108.7
C11B C12B H12C 108.7
C13B C12B H12D 108.7
C11B C12B H12D 108.7
H12C C12B H12D 107.6
C12B C13B C14B 113.0(9)
C12B C13B H13C 109.0
C14B C13B H13C 109.0
C12B C13B H13D 109.0
C14B C13B H13D 109.0
H13C C13B H13D 107.8
C15B C14B C13B 113.6(10)
C15B C14B H14C 108.8
C13B C14B H14C 108.8
C15B C14B H14D 108.8
C13B C14B H14D 108.8
H14C C14B H14D 107.7
C14B C15B C16B 113.6(11)
C14B C15B H15C 108.8
C16B C15B H15C 108.8
C14B C15B H15D 108.8
C16B C15B H15D 108.8
H15C C15B H15D 107.7
C17B C16B C15B 113.2(11)
C17B C16B H16C 108.9
C15B C16B H16C 108.9
C17B C16B H16D 108.9
C15B C16B H16D 108.9
H16C C16B H16D 107.8
C16B C17B C18B 114.8(11)
C16B C17B H17C 108.6
C18B C17B H17C 108.6
C16B C17B H17D 108.6
C18B C17B H17D 108.6
H17C C17B H17D 107.5
C19B C18B C17B 114.9(12)
C19B C18B H18C 108.5
C17B C18B H18C 108.5
C19B C18B H18D 108.5
C17B C18B H18D 108.5
H18C C18B H18D 107.5
C18B C19B C20B 113.5(13)
C18B C19B H19C 108.9
C20B C19B H19C 108.9
C18B C19B H19D 108.9
C20B C19B H19D 108.9
H19C C19B H19D 107.7
C21B C20B C19B 115.3(15)
C21B C20B H20C 108.5
C19B C20B H20C 108.5
C21B C20B H20D 108.5
C19B C20B H20D 108.5
H20C C20B H20D 107.5
C20B C21B H21D 109.5
C20B C21B H21E 109.5
H21D C21B H21E 109.5
C20B C21B H21F 109.5
H21D C21B H21F 109.5
H21E C21B H21F 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1A C3A 1.289(14)
N1A C2A 1.340(14)
C1A C2A 1.363(15)
C1A S1A 1.711(11)
C1A H1A 0.9500
S1A C3A 1.758(10)
C2A H2A 0.9500
S2A C3A 1.733(10)
S2A C4A 1.799(10)
C4A C5A 1.543(14)
C4A H4AA 0.9900
C4A H4AB 0.9900
C5A C6A 1.484(15)
C5A H5AA 0.9900
C5A H5AB 0.9900
C6A C7A 1.539(14)
C6A H6AA 0.9900
C6A H6AB 0.9900
C7A C8A 1.507(15)
C7A H7AA 0.9900
C7A H7AB 0.9900
C8A C9A 1.516(13)
C8A H8AA 0.9900
C8A H8AB 0.9900
C9A C10A 1.520(17)
C9A H9AA 0.9900
C9A H9AB 0.9900
C10A C11A 1.533(15)
C10A H10A 0.9900
C10A H10B 0.9900
C11A C12A 1.49(2)
C11A H11A 0.9900
C11A H11B 0.9900
C12A C13A 1.556(16)
C12A H12A 0.9900
C12A H12B 0.9900
C13A C14A 1.45(2)
C13A H13A 0.9900
C13A H13B 0.9900
C14A C15A 1.570(19)
C14A H14A 0.9900
C14A H14B 0.9900
C15A C16A 1.45(3)
C15A H15A 0.9900
C15A H15B 0.9900
C16A C17A 1.59(2)
C16A H16A 0.9900
C16A H16B 0.9900
C17A C18A 1.49(3)
C17A H17A 0.9900
C17A H17B 0.9900
C18A C19A 1.60(3)
C18A H18A 0.9900
C18A H18B 0.9900
C19A C20A 1.44(4)
C19A H19A 0.9900
C19A H19B 0.9900
C20A C21A 1.59(3)
C20A H20A 0.9900
C20A H20B 0.9900
C21A H21A 0.9800
C21A H21B 0.9800
C21A H21C 0.9800
N1B C3B 1.316(14)
N1B C2B 1.417(11)
C1B C2B 1.348(14)
C1B S1B 1.763(11)
C1B H1B 0.9500
S1B C3B 1.744(11)
C2B H2B 0.9500
S2B C3B 1.740(11)
S2B C4B 1.799(11)
C4B C5B 1.557(13)
C4B H4BA 0.9900
C4B H4BB 0.9900
C5B C6B 1.516(12)
C5B H5BA 0.9900
C5B H5BB 0.9900
C6B C7B 1.521(12)
C6B H6BA 0.9900
C6B H6BB 0.9900
C7B C8B 1.511(13)
C7B H7BA 0.9900
C7B H7BB 0.9900
C8B C9B 1.508(14)
C8B H8BA 0.9900
C8B H8BB 0.9900
C9B C10B 1.524(14)
C9B H9BA 0.9900
C9B H9BB 0.9900
C10B C11B 1.497(15)
C10B H10C 0.9900
C10B H10D 0.9900
C11B C12B 1.540(14)
C11B H11C 0.9900
C11B H11D 0.9900
C12B C13B 1.500(19)
C12B H12C 0.9900
C12B H12D 0.9900
C13B C14B 1.533(16)
C13B H13C 0.9900
C13B H13D 0.9900
C14B C15B 1.52(2)
C14B H14C 0.9900
C14B H14D 0.9900
C15B C16B 1.539(17)
C15B H15C 0.9900
C15B H15D 0.9900
C16B C17B 1.51(2)
C16B H16C 0.9900
C16B H16D 0.9900
C17B C18B 1.59(2)
C17B H17C 0.9900
C17B H17D 0.9900
C18B C19B 1.42(3)
C18B H18C 0.9900
C18B H18D 0.9900
C19B C20B 1.56(2)
C19B H19C 0.9900
C19B H19D 0.9900
C20B C21B 1.54(3)
C20B H20C 0.9900
C20B H20D 0.9900
C21B H21D 0.9800
C21B H21E 0.9800
C21B H21F 0.9800
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
C2A C1A S1A C3A 1.3(8)
C3A N1A C2A C1A -0.4(14)
S1A C1A C2A N1A -0.8(12)
C2A N1A C3A S2A -179.7(8)
C2A N1A C3A S1A 1.5(12)
C4A S2A C3A N1A 5.9(12)
C4A S2A C3A S1A -175.3(6)
C1A S1A C3A N1A -1.6(9)
C1A S1A C3A S2A 179.3(6)
C3A S2A C4A C5A 177.9(7)
S2A C4A C5A C6A -179.7(7)
C4A C5A C6A C7A 179.7(9)
C5A C6A C7A C8A -178.1(9)
C6A C7A C8A C9A 178.3(9)
C7A C8A C9A C10A 179.7(10)
C8A C9A C10A C11A -178.9(9)
C9A C10A C11A C12A -178.8(11)
C10A C11A C12A C13A -178.4(10)
C11A C12A C13A C14A -178.7(12)
C12A C13A C14A C15A -179.4(11)
C13A C14A C15A C16A -178.6(13)
C14A C15A C16A C17A -179.3(12)
C15A C16A C17A C18A -179.4(14)
C16A C17A C18A C19A -178.2(13)
C17A C18A C19A C20A -179.0(19)
C18A C19A C20A C21A 178.8(16)
C2B C1B S1B C3B -3.9(7)
S1B C1B C2B N1B 5.6(10)
C3B N1B C2B C1B -4.7(12)
C2B N1B C3B S2B 179.6(7)
C2B N1B C3B S1B 1.3(10)
C4B S2B C3B N1B 26.9(10)
C4B S2B C3B S1B -154.9(6)
C1B S1B C3B N1B 1.5(8)
C1B S1B C3B S2B -176.9(6)
C3B S2B C4B C5B 70.6(8)
S2B C4B C5B C6B 178.1(7)
C4B C5B C6B C7B -177.7(8)
C5B C6B C7B C8B 179.6(8)
C6B C7B C8B C9B -179.7(8)
C7B C8B C9B C10B 179.5(8)
C8B C9B C10B C11B 179.8(9)
C9B C10B C11B C12B 180.0(8)
C10B C11B C12B C13B -178.4(9)
C11B C12B C13B C14B -178.9(9)
C12B C13B C14B C15B 178.2(10)
C13B C14B C15B C16B 178.8(10)
C14B C15B C16B C17B 180.0(11)
C15B C16B C17B C18B 178.6(11)
C16B C17B C18B C19B -179.1(13)
C17B C18B C19B C20B -178.3(12)
C18B C19B C20B C21B 176.1(14)
_cod_database_fobs_code 1557306