#------------------------------------------------------------------------------
#$Date: 2021-08-04 07:15:39 +0300 (Wed, 04 Aug 2021) $
#$Revision: 267934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564318.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_1564318
loop_
_publ_author_name
'Bruekers, J.P.J.'
'Elemans, J.A.A.W.'
'Nolte, R.J.M.'
'Tinnemans, P.'
_publ_section_title
;
1,1′-Methylenebis(4-tert-butylpyridinium) dichloride hemihydrate
;
_journal_coeditor_code BT4117
_journal_issue 8
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314621007689
_journal_volume 6
_journal_year 2021
_chemical_formula_iupac 'C19 H28 N2 2+, 2Cl -, 0.5H2 O'
_chemical_formula_moiety 'C19 H28 N2 2+, 2(Cl -), 0.5(H2 O)'
_chemical_formula_sum 'C19 H29 Cl2 N2 O0.5'
_chemical_formula_weight 364.34
_chemical_name_systematic
;
1,1'-Methylenebis(4-tert-butylpyridinium) dichloride hemihydrate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 97.4152(14)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 27.7659(8)
_cell_length_b 5.9001(2)
_cell_length_c 23.9758(7)
_cell_measurement_reflns_used 9986
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 32.9
_cell_measurement_theta_min 2.4
_cell_volume 3894.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and shelXle (H\"ubschle et al.,
2011)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device 'Bruker D8 Quest APEX3'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0407
_diffrn_reflns_av_unetI/netI 0.0369
_diffrn_reflns_limit_h_max 42
_diffrn_reflns_limit_h_min -40
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 36
_diffrn_reflns_limit_l_min -36
_diffrn_reflns_number 36472
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.198
_diffrn_reflns_theta_min 2.404
_diffrn_source 'sealed tube'
_exptl_absorpt_coefficient_mu 0.339
_exptl_absorpt_correction_T_max 0.7465
_exptl_absorpt_correction_T_min 0.6007
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.243
_exptl_crystal_description needle
_exptl_crystal_F_000 1560
_exptl_crystal_size_max 0.546
_exptl_crystal_size_mid 0.141
_exptl_crystal_size_min 0.029
_refine_diff_density_max 0.465
_refine_diff_density_min -0.342
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.087
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 222
_refine_ls_number_reflns 7428
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.087
_refine_ls_R_factor_all 0.0657
_refine_ls_R_factor_gt 0.0490
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+4.7462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1009
_refine_ls_wR_factor_ref 0.1063
_reflns_number_gt 5988
_reflns_number_total 7428
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bt4117sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1564318
_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 0.837
_shelx_estimated_absorpt_t_max 0.990
_shelx_hkl_file
;
-4 0 0 1831.84 67.0146 3
-6 0 0 1286.32 45.7406 2
6 0 0 1224.42 45.7232 2
-6 0 0 1254.89 45.8588 3
-6 0 0 1235.00 45.7588 2
6 0 0 1205.47 45.7616 4
6 0 0 1217.92 45.8546 3
6 0 0 1318.40 45.7686 5
-8 0 0 862.093 31.1721 2
8 0 0 807.954 31.1995 4
8 0 0 828.112 31.3529 3
-8 0 0 832.798 31.2008 2
8 0 0 903.842 31.2264 5
-8 0 0 852.727 31.3494 3
10 0 0 282.609 11.3629 3
-10 0 0 294.875 10.9958 2
10 0 0 276.563 11.0375 4
-10 0 0 284.030 11.0561 2
-10 0 0 291.247 11.3168 3
10 0 0 309.270 11.0970 5
12 0 0 212.367 8.75090 4
12 0 0 234.131 8.81463 5
-12 0 0 225.704 9.11821 3
12 0 0 219.385 9.20710 3
-12 0 0 222.910 8.70155 2
-14 0 0 1513.39 55.9710 2
14 0 0 1598.23 56.0484 5
-14 0 0 1512.39 56.1848 3
14 0 0 1465.44 56.1986 3
14 0 0 1528.37 55.9926 4
16 0 0 25.8145 3.04985 3
16 0 0 32.6398 3.17750 5
-16 0 0 27.9107 2.86757 2
-16 0 0 29.3476 2.84315 3
16 0 0 35.4136 2.94530 4
18 0 0 4.63969 2.19132 4
-18 0 0 8.40813 2.46160 3
-18 0 0 8.94500 2.14272 2
18 0 0 8.48181 2.57049 5
18 0 0 7.14748 2.83172 3
-20 0 0 45.9472 3.75520 2
-20 0 0 46.6197 4.37340 3
20 0 0 54.1783 4.24256 5
20 0 0 44.9188 4.86825 3
20 0 0 51.5989 3.70399 4
22 0 0 23.2017 3.28476 5
22 0 0 21.4841 2.87815 4
22 0 0 19.4470 3.60746 3
-22 0 0 14.6609 3.16802 3
-22 0 0 25.0919 2.86544 2
24 0 0 1238.81 44.7253 5
-24 0 0 1194.73 44.8806 3
24 0 0 1184.09 45.3503 3
24 0 0 1192.88 44.4993 4
-24 0 0 1187.87 44.5817 2
26 0 0 14.0832 4.02125 3
-26 0 0 12.4576 3.49015 3
26 0 0 17.9332 3.32399 4
-26 0 0 18.0500 3.21335 2
28 0 0 -0.1399 3.57387 5
28 0 0 3.84776 3.10655 4
28 0 0 8.78610 4.13487 3
-28 0 0 6.13293 3.23228 2
-30 0 0 6.57812 3.36938 2
30 0 0 -2.1639 3.76366 5
30 0 0 5.86840 4.26389 3
32 0 0 61.2184 5.80063 5
32 0 0 54.8985 5.72449 3
34 0 0 0.74781 4.57956 5
34 0 0 2.03810 4.64261 3
36 0 0 821.110 31.3350 3
36 0 0 769.691 30.9388 5
38 0 0 11.7256 6.51598 3
38 0 0 14.1655 5.38969 5
40 0 0 24.0635 6.55456 3
40 0 0 34.2044 5.77330 5
42 0 0 1.34938 6.35840 3
1 -1 0 1305.52 48.0428 2
1 -1 0 1291.31 48.0395 2
1 -1 0 1330.83 48.0607 3
-1 -1 0 1300.77 47.9649 3
1 1 0 1283.31 47.9638 3
-1 1 0 1342.68 48.0615 3
-1 1 0 1322.51 48.0408 2
3 -1 0 1718.92 61.9663 3
3 -1 0 1647.85 61.9012 2
3 -1 0 1670.55 61.9145 2
-3 1 0 1709.00 61.9574 3
-3 1 0 1701.77 61.9072 2
5 -1 0 2526.89 92.3031 3
5 -1 0 2506.74 92.2327 2
5 -1 0 2503.89 92.2196 2
-5 -1 0 2519.59 92.1279 5
-5 1 0 2538.38 92.2971 3
-5 1 0 2520.61 92.2187 2
7 -1 0 1034.36 38.0833 2
7 -1 0 1002.84 38.0452 2
7 -1 0 1018.92 38.2071 3
-7 -1 0 1050.04 37.9237 5
-7 -1 0 1091.74 37.8643 4
7 1 0 1012.09 37.9242 5
-7 1 0 1009.21 38.0460 2
-7 1 0 1041.08 38.1937 3
9 -1 0 216.990 8.88137 2
9 -1 0 216.685 8.77291 2
9 -1 0 221.361 9.27713 3
-9 -1 0 231.665 8.54554 5
9 1 0 232.134 8.58042 5
-9 1 0 218.461 8.81039 2
9 1 0 204.351 8.53969 3
-9 1 0 227.632 9.12718 3
11 -1 0 701.957 26.1359 2
11 -1 0 704.348 26.4116 3
-11 -1 0 667.171 25.9462 3
11 -1 0 688.388 26.0904 2
-11 -1 0 743.343 25.9738 5
11 1 0 739.605 25.9898 5
-11 1 0 701.390 26.1444 2
-11 1 0 708.485 26.3500 3
11 1 0 662.500 25.9739 3
-13 -1 0 511.143 18.1683 5
13 -1 0 477.357 18.7138 3
13 -1 0 471.835 18.2865 2
13 -1 0 484.203 18.3598 2
-13 -1 0 469.754 18.1980 3
13 1 0 459.346 18.2455 3
13 1 0 520.711 18.2304 5
-13 1 0 483.793 18.3972 2
-13 1 0 492.149 19.0265 3
-15 -1 0 437.090 16.5778 3
15 -1 0 436.135 16.6644 2
-15 -1 0 439.123 16.4612 5
15 -1 0 430.368 16.6397 5
15 -1 0 428.559 17.0885 3
15 -1 0 428.850 16.5965 2
15 1 0 426.702 16.6200 3
15 1 0 469.564 16.5475 5
-15 1 0 443.083 16.9771 3
17 -1 0 262.807 10.2507 2
17 -1 0 250.074 10.2857 5
17 -1 0 251.740 10.2428 2
17 -1 0 257.785 10.9869 3
-17 -1 0 251.138 10.2384 3
17 -1 0 251.977 10.5187 4
-17 -1 0 271.650 10.0531 5
17 1 0 275.186 10.1775 5
-17 1 0 248.583 10.6565 3
-17 1 0 256.240 10.3847 2
17 1 0 242.969 10.3446 3
-19 -1 0 14.1871 2.38666 5
19 -1 0 6.17700 2.61933 5
19 -1 0 3.22815 3.41522 3
-19 -1 0 10.6207 2.34763 3
19 -1 0 7.52848 2.93341 4
19 -1 0 12.9210 2.40444 2
19 -1 0 12.1400 2.46813 2
-19 1 0 8.38328 2.64452 2
19 1 0 3.12621 2.61066 3
19 1 0 9.02949 2.45970 5
-19 1 0 8.30400 2.85176 3
21 -1 0 38.8464 3.81429 2
-21 -1 0 32.8997 3.14670 2
-21 -1 0 40.1945 3.86963 3
21 -1 0 41.5546 3.42561 5
21 -1 0 33.1006 4.34072 3
21 -1 0 38.4179 3.18804 2
21 -1 0 34.0830 4.34905 4
-21 1 0 42.6758 3.83382 3
21 1 0 36.2710 3.49080 3
21 1 0 34.9396 3.82756 5
-21 1 0 47.7169 3.62834 2
23 -1 0 8.60511 3.23332 4
23 -1 0 -0.9187 3.71438 3
23 -1 0 5.15691 2.64957 2
-23 -1 0 -0.0933 2.29220 2
23 -1 0 3.82231 3.42691 5
-23 1 0 0.66555 3.25130 3
23 1 0 5.20810 2.79324 5
23 1 0 0.32720 2.95936 3
-23 1 0 4.51088 2.94000 2
25 -1 0 54.7142 5.37338 5
25 -1 0 61.2434 5.14907 4
25 -1 0 54.0320 6.37796 3
25 1 0 62.3248 4.89767 5
25 1 0 59.8054 5.28868 3
-25 1 0 64.2114 5.04779 2
-27 -1 0 80.5595 5.04738 2
27 -1 0 87.9331 7.27561 3
27 -1 0 69.5635 6.09652 5
27 -1 0 78.8321 5.77997 4
-27 1 0 93.1326 5.90146 2
27 1 0 91.0355 9.66656 3
-27 1 0 86.3028 6.33780 3
27 1 0 75.4078 5.82967 5
29 -1 0 128.974 7.49019 4
29 -1 0 141.400 8.86805 3
-29 -1 0 137.062 6.83973 2
29 -1 0 139.681 8.06139 5
29 1 0 118.112 7.53583 3
29 1 0 140.321 7.18830 5
31 -1 0 115.526 7.94221 5
31 -1 0 127.737 8.65405 3
31 -1 0 127.387 7.33268 4
31 1 0 114.959 7.54591 3
31 1 0 111.105 7.26267 5
-33 -1 0 10.8645 4.19039 2
33 -1 0 6.66894 4.71372 5
33 -1 0 2.73123 5.14621 3
33 1 0 9.68754 4.45881 5
33 1 0 6.52858 4.36653 3
35 -1 0 -2.0876 5.41055 3
35 -1 0 3.54201 4.51129 5
35 -1 0 -3.6872 5.14485 4
35 1 0 1.08118 4.52150 3
37 -1 0 68.3675 7.37254 5
37 -1 0 73.5743 8.68564 3
37 -1 0 68.1004 7.54108 4
37 1 0 69.7773 6.61516 3
39 -1 0 34.6099 5.42831 5
39 -1 0 28.3816 6.69156 3
39 1 0 29.4067 5.74399 3
41 -1 0 6.37894 6.28348 3
41 -1 0 10.0141 6.02417 5
0 -2 0 965.077 36.1879 2
0 -2 0 963.709 36.1735 3
0 -2 0 960.444 36.1770 2
0 2 0 1037.56 36.1917 3
-2 -2 0 1797.17 67.3022 2
2 -2 0 1844.89 67.4215 2
2 -2 0 1821.81 67.4090 2
-2 -2 0 1798.58 67.2565 3
2 -2 0 1828.63 67.4319 3
-2 2 0 1885.38 67.4086 2
-2 2 0 1882.51 67.4313 3
4 -2 0 1936.81 72.3441 2
4 -2 0 1976.86 72.3672 2
4 -2 0 1959.38 72.3984 3
-4 2 0 1988.68 72.3914 3
-4 2 0 1993.01 72.3415 2
6 -2 0 1522.37 56.1299 2
6 -2 0 1523.50 56.1496 2
-6 -2 0 1483.68 56.0115 5
6 -2 0 1520.33 56.2348 3
-6 2 0 1553.26 56.2224 3
-6 2 0 1546.18 56.1294 2
8 -2 0 674.378 25.1046 2
8 -2 0 650.466 25.2621 3
8 -2 0 664.039 25.1001 2
-8 -2 0 687.353 24.8975 5
-8 2 0 666.314 25.2203 3
-8 2 0 674.760 25.0729 2
-10 -2 0 124.280 5.54632 5
10 -2 0 123.230 6.58630 3
10 -2 0 122.783 6.02112 2
10 -2 0 121.437 6.11566 2
-10 -2 0 135.705 5.31171 4
-10 2 0 120.936 5.93924 2
-10 2 0 127.411 7.08771 3
12 -2 0 924.722 35.3185 3
-12 -2 0 934.676 34.8536 5
-12 -2 0 999.727 34.7442 4
12 -2 0 917.450 35.1511 2
12 -2 0 917.610 35.0514 2
-12 2 0 953.443 35.1107 2
-12 2 0 948.775 35.2578 3
-14 -2 0 77.3239 4.06128 5
14 -2 0 74.3983 5.48530 3
14 -2 0 78.0735 4.90489 2
14 -2 0 74.1855 4.68166 2
-14 2 0 81.9417 4.80090 2
14 2 0 76.2346 4.26369 5
-14 2 0 86.0515 5.08227 3
-16 -2 0 9.25683 2.14959 5
16 -2 0 4.25029 2.72264 2
16 -2 0 6.92310 2.72242 2
16 -2 0 6.84418 3.15022 3
16 2 0 6.96114 2.26625 5
-16 2 0 10.4241 2.67864 2
-16 2 0 4.75503 2.59999 3
18 -2 0 1001.85 37.6055 2
18 -2 0 1011.67 37.9445 2
18 -2 0 1004.09 38.0329 3
-18 -2 0 1016.34 37.3561 5
18 2 0 999.515 37.3340 5
-18 2 0 985.364 37.8922 3
-18 2 0 1035.72 37.7027 2
20 -2 0 121.406 7.04393 4
20 -2 0 112.525 6.42326 2
-20 -2 0 127.917 5.70963 5
20 -2 0 110.838 6.29305 2
20 -2 0 115.945 6.60187 5
20 -2 0 116.705 7.56263 3
-20 2 0 124.963 6.44399 2
-20 2 0 128.453 6.96309 3
20 2 0 118.668 5.96434 5
22 -2 0 156.006 7.97173 5
22 -2 0 158.011 7.84124 2
22 -2 0 163.930 8.34913 4
22 -2 0 172.056 8.95961 3
22 -2 0 158.437 7.82827 2
-22 2 0 168.883 7.95435 2
22 2 0 162.056 7.38894 5
-22 2 0 131.978 11.6671 3
-24 -2 0 280.779 11.6602 5
24 -2 0 291.973 11.8829 2
24 -2 0 271.280 12.3241 4
24 -2 0 284.528 12.0433 5
24 -2 0 284.572 12.8591 3
24 -2 0 282.112 11.8986 2
-24 2 0 282.123 12.0826 2
-24 2 0 285.950 12.5060 3
24 2 0 273.822 11.6059 5
26 -2 0 23.6284 3.62586 2
26 -2 0 20.3519 5.00706 3
26 -2 0 20.2172 3.82744 2
26 -2 0 17.4050 4.10158 5
26 -2 0 15.7464 4.35765 4
26 2 0 19.5878 3.49678 5
28 -2 0 107.166 8.16329 3
28 -2 0 90.7887 6.99801 4
28 -2 0 91.0590 6.92434 5
28 -2 0 90.9425 6.06680 2
28 -2 0 97.9779 6.36446 2
30 -2 0 9.40669 4.36426 5
30 -2 0 16.7922 5.41981 3
30 -2 0 14.9414 4.60116 4
30 2 0 11.9365 3.58629 5
32 -2 0 166.165 9.30649 4
32 -2 0 156.107 9.43555 5
32 -2 0 174.384 10.6354 3
34 -2 0 2.60874 5.67652 3
34 -2 0 3.05230 4.67417 5
34 -2 0 2.36023 4.85170 4
36 -2 0 213.700 11.8914 4
36 -2 0 208.740 11.6577 5
36 -2 0 219.052 12.7213 3
38 -2 0 109.564 8.73132 4
38 -2 0 90.3614 9.54621 5
38 -2 0 97.9230 10.2515 3
40 -2 0 44.1777 7.68366 3
40 -2 0 38.8449 5.72860 5
40 -2 0 42.0151 6.21717 4
-1 -3 0 11.5023 2.18163 3
1 -3 0 11.9556 2.45210 3
1 -3 0 15.7673 2.47884 2
-1 -3 0 14.2429 2.30853 2
1 -3 0 10.5868 2.42001 2
-1 -3 0 10.7577 2.26992 2
-1 3 0 16.8518 2.18290 3
-3 -3 0 3.85234 2.03681 2
3 -3 0 -1.1006 2.29019 2
3 -3 0 -2.1128 2.43487 3
3 -3 0 1.84448 2.35615 2
-3 -3 0 0.30144 2.02341 2
-3 -3 0 1.49866 1.74220 3
-3 3 0 0.82681 2.12017 3
5 -3 0 49.5944 4.47207 3
-5 -3 0 41.4083 3.26246 2
5 -3 0 45.0096 4.11636 2
5 -3 0 50.4606 3.95817 2
-5 3 0 46.7457 3.90945 3
-5 3 0 58.4561 3.89960 2
-7 -3 0 207.070 8.42228 5
7 -3 0 190.226 8.62618 2
7 -3 0 201.931 8.60158 2
7 -3 0 202.296 8.90199 3
-7 3 0 208.198 8.68674 3
-7 3 0 203.885 9.04141 2
-9 -3 0 567.984 20.6427 5
9 -3 0 529.591 20.8229 2
9 -3 0 531.455 21.0230 3
9 -3 0 551.239 20.8655 2
-9 3 0 557.408 20.9386 3
-9 3 0 537.434 20.7806 2
11 -3 0 212.749 9.38484 2
-11 -3 0 213.374 9.00844 5
11 -3 0 227.490 9.75901 3
-11 3 0 218.157 9.48310 3
-11 3 0 222.466 9.36229 2
-13 -3 0 102.467 4.66701 4
13 -3 0 94.5659 5.70540 2
13 -3 0 87.4131 5.63227 2
13 -3 0 96.5484 6.39859 3
-13 -3 0 90.4536 5.10163 5
-13 3 0 101.051 5.55731 2
-13 3 0 93.9601 5.77156 3
-15 -3 0 42.7855 3.72525 5
15 -3 0 41.9412 3.98769 2
15 -3 0 43.3259 4.76132 2
15 -3 0 38.6258 4.11851 3
-15 -3 0 44.5634 3.35733 4
-15 3 0 52.4892 4.82071 3
-15 3 0 40.7600 4.44433 2
17 -3 0 46.2938 4.16130 2
17 -3 0 46.0026 4.30579 2
17 -3 0 37.8630 4.77027 3
-17 3 0 50.0472 4.55144 3
-17 3 0 59.5505 4.45599 2
19 -3 0 5.17973 4.27762 3
19 -3 0 15.5460 3.60831 2
19 -3 0 18.0831 3.73985 2
-19 -3 0 19.6931 3.30029 5
-19 3 0 19.9606 3.93429 3
21 -3 0 77.6356 5.97866 2
21 -3 0 77.9910 7.02597 3
21 -3 0 87.1332 6.05890 2
-21 -3 0 68.4828 5.27704 5
-21 3 0 83.2253 5.78288 2
-21 3 0 77.7767 6.21653 3
23 -3 0 3.50118 3.64559 2
23 -3 0 8.92634 3.66876 2
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-1 -1 36 5.59502 6.86105 5
-1 1 36 -2.4008 6.56973 2
1 -1 36 13.8065 6.83024 5
1 -1 36 5.31456 6.90143 2
1 1 36 -4.2202 6.82498 5
1 1 36 9.26595 6.87066 2
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 24834
_shelx_res_file
;
TITL p2142a in C2/c
m.res
created by SHELXL-2018/3 at 09:03:57 on 21-Jul-2021
CELL 0.71073 27.7659 5.9001 23.9758 90.0000 97.4152 90.0000
ZERR 4.000 0.0008 0.0002 0.0007 0.0000 0.0014 0.0000
LATT 7
SYMM -X, Y, 1/2-Z
SFAC C H N O CL
UNIT 152 232 16 4 16
L.S. 20
BOND $H
CONF
ACTA
TEMP -123
SIZE 0.029 0.141 0.546
rem LIST 6
FMAP 2
PLAN 20
htab O1 Cl2_$2
eqiv$1 x,y-1,z
eqiv$2 1-X, +Y, 1.500000-Z
rtab d2cg cl1_$1 n1 c2 c3 c4 c5 c6
rtab d2cg cl1_$1 n11 c12 c13 c14 c15 c16
OMIT -2 0 2
REM #####
WGHT 0.034500 4.746200
FVAR 0.29399
CL1 5 0.667624 1.247106 0.690074 11.00000 0.02257 0.01460 =
0.02306 -0.00094 0.00262 -0.00075
CL2 5 0.465103 -0.045184 0.655044 11.00000 0.03340 0.03155 =
0.01914 -0.00336 0.00295 -0.00159
O1 4 0.500000 0.283380 0.750000 10.50000 0.02650 0.01783 =
0.02337 0.00000 0.00247 0.00000
H1 2 0.509694 0.194176 0.775710 11.00000 -1.50000
N1 3 0.582685 0.703177 0.667292 11.00000 0.01565 0.01705 =
0.01296 -0.00095 0.00124 0.00151
C1 1 0.583794 0.816381 0.722376 11.00000 0.01915 0.02149 =
0.01385 -0.00273 0.00063 0.00592
AFIX 23
H1A 2 0.594236 0.975901 0.719446 11.00000 -1.20000
H1B 2 0.550893 0.815733 0.734115 11.00000 -1.20000
AFIX 0
C2 1 0.553687 0.522105 0.655143 11.00000 0.01626 0.02359 =
0.01586 0.00037 0.00350 -0.00280
AFIX 43
H2 2 0.533083 0.472634 0.681422 11.00000 -1.20000
AFIX 0
C3 1 0.553586 0.407733 0.604959 11.00000 0.01679 0.02016 =
0.01611 0.00020 0.00123 -0.00438
AFIX 43
H3 2 0.532917 0.280414 0.596878 11.00000 -1.20000
AFIX 0
C4 1 0.583759 0.478359 0.565957 11.00000 0.01478 0.01530 =
0.01395 0.00108 0.00111 0.00105
C5 1 0.612779 0.668451 0.580253 11.00000 0.02117 0.01924 =
0.01599 -0.00017 0.00554 -0.00527
AFIX 43
H5 2 0.633346 0.723036 0.554488 11.00000 -1.20000
AFIX 0
C6 1 0.612245 0.778160 0.630697 11.00000 0.02173 0.01613 =
0.01697 -0.00028 0.00193 -0.00332
AFIX 43
H6 2 0.632542 0.906011 0.639799 11.00000 -1.20000
AFIX 0
C7 1 0.586986 0.355837 0.510560 11.00000 0.02034 0.01712 =
0.01651 -0.00234 0.00444 -0.00016
C8 1 0.638663 0.260059 0.513173 11.00000 0.02637 0.03163 =
0.04096 -0.00953 0.00944 0.00691
AFIX 137
H8A 2 0.641469 0.173104 0.478916 11.00000 -1.50000
H8B 2 0.645413 0.160829 0.546031 11.00000 -1.50000
H8C 2 0.662081 0.385129 0.516240 11.00000 -1.50000
AFIX 0
C9 1 0.577170 0.523293 0.461245 11.00000 0.03964 0.02737 =
0.01482 0.00021 0.00433 -0.00226
AFIX 137
H9A 2 0.579490 0.443658 0.425820 11.00000 -1.50000
H9B 2 0.601237 0.645579 0.465983 11.00000 -1.50000
H9C 2 0.544529 0.587349 0.460507 11.00000 -1.50000
AFIX 0
C10 1 0.550314 0.162216 0.500678 11.00000 0.03368 0.02260 =
0.02221 -0.00706 0.00452 -0.00738
AFIX 137
H10A 2 0.517323 0.222912 0.499241 11.00000 -1.50000
H10B 2 0.556244 0.052461 0.531479 11.00000 -1.50000
H10C 2 0.553860 0.087118 0.464978 11.00000 -1.50000
AFIX 0
N11 3 0.617915 0.695815 0.764410 11.00000 0.01558 0.01788 =
0.01278 -0.00201 0.00173 0.00153
C12 1 0.601754 0.523309 0.793738 11.00000 0.01495 0.02365 =
0.01731 -0.00048 0.00391 -0.00227
AFIX 43
H12 2 0.568214 0.485537 0.788490 11.00000 -1.20000
AFIX 0
C13 1 0.633328 0.401309 0.831206 11.00000 0.01836 0.01962 =
0.01593 0.00164 0.00468 -0.00310
AFIX 43
H13 2 0.621456 0.280122 0.851674 11.00000 -1.20000
AFIX 0
C14 1 0.682711 0.454449 0.839345 11.00000 0.01680 0.01475 =
0.01360 -0.00131 0.00394 0.00002
C15 1 0.698123 0.636205 0.808194 11.00000 0.01510 0.01737 =
0.01835 -0.00038 0.00260 -0.00188
AFIX 43
H15 2 0.731437 0.678077 0.812838 11.00000 -1.20000
AFIX 0
C16 1 0.665512 0.753955 0.771097 11.00000 0.01858 0.01731 =
0.01623 -0.00023 0.00261 -0.00249
AFIX 43
H16 2 0.676331 0.876209 0.750120 11.00000 -1.20000
AFIX 0
C17 1 0.719837 0.321218 0.878558 11.00000 0.01881 0.01712 =
0.01782 0.00178 0.00236 0.00188
C18 1 0.747936 0.483976 0.921180 11.00000 0.02979 0.02695 =
0.02116 -0.00207 -0.00510 0.00225
AFIX 137
H18A 2 0.764762 0.597771 0.901042 11.00000 -1.50000
H18B 2 0.771764 0.398124 0.946550 11.00000 -1.50000
H18C 2 0.725171 0.559656 0.943085 11.00000 -1.50000
AFIX 0
C19 1 0.755416 0.212585 0.842132 11.00000 0.02227 0.02130 =
0.03130 -0.00020 0.00871 0.00420
AFIX 137
H19A 2 0.737128 0.126977 0.811366 11.00000 -1.50000
H19B 2 0.777406 0.110051 0.865328 11.00000 -1.50000
H19C 2 0.774353 0.331603 0.826525 11.00000 -1.50000
AFIX 0
C20 1 0.696210 0.135379 0.910457 11.00000 0.02716 0.02491 =
0.02731 0.01083 0.00646 0.00377
AFIX 137
H20A 2 0.678134 0.031685 0.883493 11.00000 -1.50000
H20B 2 0.673927 0.204551 0.934073 11.00000 -1.50000
H20C 2 0.721457 0.051023 0.934211 11.00000 -1.50000
AFIX 0
HKLF 4
REM p2142a in C2/c
REM wR2 = 0.1064, GooF = S = 1.088, Restrained GooF = 1.088 for all data
REM R1 = 0.0490 for 5988 Fo > 4sig(Fo) and 0.0657 for all 7428 data
REM 222 parameters refined using 0 restraints
END
WGHT 0.0379 4.5255
REM Highest difference peak 0.465, deepest hole -0.342, 1-sigma level 0.061
Q1 1 0.6917 0.5500 0.8281 11.00000 0.05 0.47
Q2 1 0.7379 0.2689 0.8599 11.00000 0.05 0.44
Q3 1 0.6509 1.1588 0.7002 11.00000 0.05 0.42
Q4 1 0.6587 0.4239 0.8356 11.00000 0.05 0.41
Q5 1 0.5575 0.4696 0.6302 11.00000 0.05 0.40
Q6 1 0.6119 0.6023 0.7781 11.00000 0.05 0.39
Q7 1 0.7069 0.2211 0.8909 11.00000 0.05 0.38
Q8 1 0.6409 0.7178 0.7703 11.00000 0.05 0.37
Q9 1 0.6068 0.7437 0.6007 11.00000 0.05 0.37
Q10 1 0.6797 0.6792 0.7910 11.00000 0.05 0.36
Q11 1 0.5725 0.4349 0.5883 11.00000 0.05 0.36
Q12 1 0.6120 0.3066 0.5126 11.00000 0.05 0.35
Q13 1 0.6161 0.7012 0.6090 11.00000 0.05 0.35
Q14 1 0.6847 1.1605 0.6828 11.00000 0.05 0.35
Q15 1 0.5843 0.4146 0.5417 11.00000 0.05 0.34
Q16 1 0.5722 0.5986 0.6632 11.00000 0.05 0.34
Q17 1 0.6834 1.3357 0.6799 11.00000 0.05 0.34
Q18 1 0.5992 0.7208 0.6543 11.00000 0.05 0.34
Q19 1 0.5717 0.2517 0.5081 11.00000 0.05 0.33
Q20 1 0.5982 0.5621 0.5727 11.00000 0.05 0.33
;
_shelx_res_checksum 1021
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.66762(2) 1.24711(5) 0.69007(2) 0.02011(7) Uani d 1 . .
Cl Cl2 0.46510(2) -0.04518(7) 0.65504(2) 0.02807(9) Uani d 1 . .
O O1 0.500000 0.2834(2) 0.750000 0.0226(3) Uani d 1 . .
H H1 0.5097(7) 0.194(3) 0.7757(8) 0.034 Uiso d 1 . .
N N1 0.58269(4) 0.70318(18) 0.66729(4) 0.01528(19) Uani d 1 . .
C C1 0.58379(5) 0.8164(2) 0.72238(5) 0.0183(2) Uani d 1 . .
H H1A 0.594236 0.975901 0.719446 0.022 Uiso calc 1 . .
H H1B 0.550893 0.815733 0.734115 0.022 Uiso calc 1 . .
C C2 0.55369(5) 0.5221(2) 0.65514(5) 0.0184(2) Uani d 1 . .
H H2 0.533083 0.472634 0.681422 0.022 Uiso calc 1 . .
C C3 0.55359(5) 0.4077(2) 0.60496(5) 0.0178(2) Uani d 1 . .
H H3 0.532917 0.280414 0.596878 0.021 Uiso calc 1 . .
C C4 0.58376(4) 0.4784(2) 0.56596(5) 0.0147(2) Uani d 1 . .
C C5 0.61278(5) 0.6685(2) 0.58025(5) 0.0185(2) Uani d 1 . .
H H5 0.633346 0.723036 0.554488 0.022 Uiso calc 1 . .
C C6 0.61224(5) 0.7782(2) 0.63070(5) 0.0183(2) Uani d 1 . .
H H6 0.632542 0.906011 0.639799 0.022 Uiso calc 1 . .
C C7 0.58699(5) 0.3558(2) 0.51056(5) 0.0178(2) Uani d 1 . .
C C8 0.63866(6) 0.2601(3) 0.51317(8) 0.0325(3) Uani d 1 . .
H H8A 0.641469 0.173104 0.478916 0.049 Uiso calc 1 . .
H H8B 0.645413 0.160829 0.546031 0.049 Uiso calc 1 . .
H H8C 0.662081 0.385129 0.516240 0.049 Uiso calc 1 . .
C C9 0.57717(6) 0.5233(3) 0.46124(6) 0.0272(3) Uani d 1 . .
H H9A 0.579490 0.443658 0.425820 0.041 Uiso calc 1 . .
H H9B 0.601237 0.645579 0.465983 0.041 Uiso calc 1 . .
H H9C 0.544529 0.587349 0.460507 0.041 Uiso calc 1 . .
C C10 0.55031(6) 0.1622(3) 0.50068(6) 0.0261(3) Uani d 1 . .
H H10A 0.517323 0.222912 0.499241 0.039 Uiso calc 1 . .
H H10B 0.556244 0.052461 0.531479 0.039 Uiso calc 1 . .
H H10C 0.553860 0.087118 0.464978 0.039 Uiso calc 1 . .
N N11 0.61792(4) 0.69581(19) 0.76441(4) 0.01542(19) Uani d 1 . .
C C12 0.60175(5) 0.5233(2) 0.79374(5) 0.0185(2) Uani d 1 . .
H H12 0.568214 0.485537 0.788490 0.022 Uiso calc 1 . .
C C13 0.63333(5) 0.4013(2) 0.83121(5) 0.0178(2) Uani d 1 . .
H H13 0.621456 0.280122 0.851674 0.021 Uiso calc 1 . .
C C14 0.68271(4) 0.4544(2) 0.83935(5) 0.0149(2) Uani d 1 . .
C C15 0.69812(4) 0.6362(2) 0.80819(5) 0.0169(2) Uani d 1 . .
H H15 0.731437 0.678077 0.812838 0.020 Uiso calc 1 . .
C C16 0.66551(5) 0.7540(2) 0.77110(5) 0.0173(2) Uani d 1 . .
H H16 0.676331 0.876209 0.750120 0.021 Uiso calc 1 . .
C C17 0.71984(5) 0.3212(2) 0.87856(5) 0.0179(2) Uani d 1 . .
C C18 0.74794(6) 0.4840(3) 0.92118(6) 0.0267(3) Uani d 1 . .
H H18A 0.764762 0.597771 0.901042 0.040 Uiso calc 1 . .
H H18B 0.771764 0.398124 0.946550 0.040 Uiso calc 1 . .
H H18C 0.725171 0.559656 0.943085 0.040 Uiso calc 1 . .
C C19 0.75542(5) 0.2126(2) 0.84213(6) 0.0245(3) Uani d 1 . .
H H19A 0.737128 0.126977 0.811366 0.037 Uiso calc 1 . .
H H19B 0.777406 0.110051 0.865328 0.037 Uiso calc 1 . .
H H19C 0.774353 0.331603 0.826525 0.037 Uiso calc 1 . .
C C20 0.69621(5) 0.1354(3) 0.91046(6) 0.0262(3) Uani d 1 . .
H H20A 0.678134 0.031685 0.883493 0.039 Uiso calc 1 . .
H H20B 0.673927 0.204551 0.934073 0.039 Uiso calc 1 . .
H H20C 0.721457 0.051023 0.934211 0.039 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
Cl1 0.02257(14) 0.01460(13) 0.02306(14) -0.00075(11) 0.00262(10) -0.00094(11)
Cl2 0.03340(18) 0.03155(18) 0.01914(14) -0.00159(15) 0.00295(12) -0.00336(13)
O1 0.0265(7) 0.0178(7) 0.0234(7) 0.000 0.0025(5) 0.000
N1 0.0157(4) 0.0171(5) 0.0130(4) 0.0015(4) 0.0012(3) -0.0009(3)
C1 0.0191(5) 0.0215(6) 0.0139(5) 0.0059(5) 0.0006(4) -0.0027(4)
C2 0.0163(5) 0.0236(6) 0.0159(5) -0.0028(5) 0.0035(4) 0.0004(4)
C3 0.0168(5) 0.0202(6) 0.0161(5) -0.0044(5) 0.0012(4) 0.0002(4)
C4 0.0148(5) 0.0153(5) 0.0139(5) 0.0010(4) 0.0011(4) 0.0011(4)
C5 0.0212(6) 0.0192(6) 0.0160(5) -0.0053(5) 0.0055(4) -0.0002(4)
C6 0.0217(6) 0.0161(6) 0.0170(5) -0.0033(5) 0.0019(4) -0.0003(4)
C7 0.0203(6) 0.0171(6) 0.0165(5) -0.0002(5) 0.0044(4) -0.0023(4)
C8 0.0264(7) 0.0316(8) 0.0410(8) 0.0069(6) 0.0094(6) -0.0095(7)
C9 0.0396(8) 0.0274(7) 0.0148(5) -0.0023(6) 0.0043(5) 0.0002(5)
C10 0.0337(7) 0.0226(7) 0.0222(6) -0.0074(6) 0.0045(5) -0.0071(5)
N11 0.0156(4) 0.0179(5) 0.0128(4) 0.0015(4) 0.0017(3) -0.0020(4)
C12 0.0150(5) 0.0236(6) 0.0173(5) -0.0023(5) 0.0039(4) -0.0005(5)
C13 0.0184(5) 0.0196(6) 0.0159(5) -0.0031(5) 0.0047(4) 0.0016(4)
C14 0.0168(5) 0.0148(5) 0.0136(5) 0.0000(4) 0.0039(4) -0.0013(4)
C15 0.0151(5) 0.0174(6) 0.0183(5) -0.0019(4) 0.0026(4) -0.0004(4)
C16 0.0186(5) 0.0173(5) 0.0162(5) -0.0025(5) 0.0026(4) -0.0002(4)
C17 0.0188(5) 0.0171(5) 0.0178(5) 0.0019(4) 0.0024(4) 0.0018(4)
C18 0.0298(7) 0.0269(7) 0.0212(6) 0.0023(6) -0.0051(5) -0.0021(5)
C19 0.0223(6) 0.0213(7) 0.0313(7) 0.0042(5) 0.0087(5) -0.0002(5)
C20 0.0272(7) 0.0249(7) 0.0273(7) 0.0038(6) 0.0065(5) 0.0108(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
H1 O1 H1 . 2_656 101(3) ?
C2 N1 C6 . . 121.04(11) ?
C2 N1 C1 . . 119.67(11) ?
C6 N1 C1 . . 119.24(11) ?
N11 C1 N1 . . 109.30(10) ?
N11 C1 H1A . . 109.8 ?
N1 C1 H1A . . 109.8 ?
N11 C1 H1B . . 109.8 ?
N1 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.3 ?
N1 C2 C3 . . 120.71(11) ?
N1 C2 H2 . . 119.6 ?
C3 C2 H2 . . 119.6 ?
C2 C3 C4 . . 120.27(12) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C3 C4 C5 . . 116.85(11) ?
C3 C4 C7 . . 123.32(11) ?
C5 C4 C7 . . 119.82(11) ?
C6 C5 C4 . . 121.52(11) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
N1 C6 C5 . . 119.61(12) ?
N1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C4 C7 C10 . . 112.12(10) ?
C4 C7 C8 . . 107.37(11) ?
C10 C7 C8 . . 109.36(12) ?
C4 C7 C9 . . 109.91(11) ?
C10 C7 C9 . . 108.22(12) ?
C8 C7 C9 . . 109.86(12) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 N11 C16 . . 121.02(11) ?
C12 N11 C1 . . 119.58(11) ?
C16 N11 C1 . . 119.33(11) ?
N11 C12 C13 . . 120.63(11) ?
N11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C12 C13 C14 . . 120.39(12) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C15 . . 117.28(11) ?
C13 C14 C17 . . 123.06(11) ?
C15 C14 C17 . . 119.63(11) ?
C16 C15 C14 . . 120.66(11) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
N11 C16 C15 . . 120.01(12) ?
N11 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C14 C17 C20 . . 112.25(11) ?
C14 C17 C18 . . 109.44(11) ?
C20 C17 C18 . . 109.15(11) ?
C14 C17 C19 . . 107.32(10) ?
C20 C17 C19 . . 109.42(12) ?
C18 C17 C19 . . 109.20(12) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
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
O1 H1 . 0.829(19) ?
O1 H1 2_656 0.829(19) ?
N1 C2 . 1.3468(17) ?
N1 C6 . 1.3509(16) ?
N1 C1 . 1.4768(16) ?
C1 N11 . 1.4740(16) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.3792(18) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3972(17) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3976(18) ?
C4 C7 . 1.5249(17) ?
C5 C6 . 1.3735(18) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C10 . 1.528(2) ?
C7 C8 . 1.536(2) ?
C7 C9 . 1.5379(19) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
N11 C12 . 1.3465(17) ?
N11 C16 . 1.3547(16) ?
C12 C13 . 1.3749(18) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.3955(17) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.4048(17) ?
C14 C17 . 1.5213(18) ?
C15 C16 . 1.3732(18) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C20 . 1.5320(19) ?
C17 C18 . 1.539(2) ?
C17 C19 . 1.5402(19) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 Cl2 2_656 0.829(19) 2.223(19) 3.0513(10) 179(2) 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
C2 N1 C1 N11 . . . . 84.05(14) ?
C6 N1 C1 N11 . . . . -93.47(14) ?
C6 N1 C2 C3 . . . . 0.26(19) ?
C1 N1 C2 C3 . . . . -177.21(12) ?
N1 C2 C3 C4 . . . . 0.1(2) ?
C2 C3 C4 C5 . . . . -0.76(19) ?
C2 C3 C4 C7 . . . . 177.78(12) ?
C3 C4 C5 C6 . . . . 1.09(19) ?
C7 C4 C5 C6 . . . . -177.51(12) ?
C2 N1 C6 C5 . . . . 0.06(19) ?
C1 N1 C6 C5 . . . . 177.54(12) ?
C4 C5 C6 N1 . . . . -0.8(2) ?
C3 C4 C7 C10 . . . . 5.16(18) ?
C5 C4 C7 C10 . . . . -176.34(12) ?
C3 C4 C7 C8 . . . . -114.97(14) ?
C5 C4 C7 C8 . . . . 63.53(16) ?
C3 C4 C7 C9 . . . . 125.57(13) ?
C5 C4 C7 C9 . . . . -55.93(16) ?
N1 C1 N11 C12 . . . . -89.45(13) ?
N1 C1 N11 C16 . . . . 87.62(14) ?
C16 N11 C12 C13 . . . . -0.16(19) ?
C1 N11 C12 C13 . . . . 176.86(11) ?
N11 C12 C13 C14 . . . . -0.08(19) ?
C12 C13 C14 C15 . . . . 0.39(18) ?
C12 C13 C14 C17 . . . . -177.78(12) ?
C13 C14 C15 C16 . . . . -0.48(18) ?
C17 C14 C15 C16 . . . . 177.75(12) ?
C12 N11 C16 C15 . . . . 0.07(18) ?
C1 N11 C16 C15 . . . . -176.96(11) ?
C14 C15 C16 N11 . . . . 0.26(19) ?
C13 C14 C17 C20 . . . . -3.89(17) ?
C15 C14 C17 C20 . . . . 177.98(12) ?
C13 C14 C17 C18 . . . . -125.25(13) ?
C15 C14 C17 C18 . . . . 56.62(15) ?
C13 C14 C17 C19 . . . . 116.37(13) ?
C15 C14 C17 C19 . . . . -61.76(15) ?
_cod_database_fobs_code 1564318