#------------------------------------------------------------------------------
#$Date: 2024-08-31 05:05:05 +0300 (Sat, 31 Aug 2024) $
#$Revision: 294312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023243.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_2023243
loop_
_publ_author_name
'Pronina, Anastasia A.'
'Kutasevich, Alexandra G.'
'Grigoriev, Mikhail S.'
'Hasanov, Khudayar I.'
'Sadikhova, Nurlana D.'
'Javadzade, Tahir A.'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
;
_journal_coeditor_code NX2012
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 967
_journal_page_last 972
_journal_paper_doi 10.1107/S2056989024008144
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C19 H18 Br2 N2 O'
_chemical_formula_moiety 'C19 H18 Br2 N2 O'
_chemical_formula_sum 'C19 H18 Br2 N2 O'
_chemical_formula_weight 450.17
_chemical_name_systematic
1-[6-Bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 104.364(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.8691(8)
_cell_length_b 9.4578(7)
_cell_length_c 17.7217(14)
_cell_measurement_reflns_used 5029
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 26.42
_cell_measurement_theta_min 2.90
_cell_volume 1764.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0535
_diffrn_reflns_av_unetI/netI 0.0404
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 25906
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.499
_diffrn_reflns_theta_min 4.162
_exptl_absorpt_coefficient_mu 4.601
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.7144
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.694
_exptl_crystal_description bulk
_exptl_crystal_F_000 896
_exptl_crystal_size_max 0.360
_exptl_crystal_size_mid 0.320
_exptl_crystal_size_min 0.260
_refine_diff_density_max 0.467
_refine_diff_density_min -0.472
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.015
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 220
_refine_ls_number_reflns 4041
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.015
_refine_ls_R_factor_all 0.0468
_refine_ls_R_factor_gt 0.0290
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.5651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0528
_refine_ls_wR_factor_ref 0.0574
_reflns_number_gt 3231
_reflns_number_total 4041
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2012.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023243
_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 0.288
_shelx_estimated_absorpt_t_max 0.381
_shelx_hkl_file
;
1 0 0 0.14689 0.37074 9
-1 0 0 0.40474 0.36282 1
-1 0 0 -0.0597 0.28551 13
1 0 0 0.10935 0.41381 1
1 0 0 -0.0552 0.25228 3
1 0 0 0.86368 0.57405 6
1 0 0 0.47172 0.42443 12
2 0 0 48.4822 3.58536 3
2 0 0 45.8574 4.76100 12
-2 0 0 50.2342 3.58380 13
2 0 0 57.3543 4.68380 1
-2 0 0 54.8046 4.33963 1
2 0 0 54.4136 5.26937 6
2 0 0 46.0720 4.24641 9
-2 0 0 59.1946 4.90389 7
3 0 0 4095.84 137.678 12
-3 0 0 4095.52 135.657 13
3 0 0 4013.43 138.400 6
3 0 0 4070.71 137.194 9
-3 0 0 4343.14 137.224 1
-3 0 0 4019.95 137.158 2
-3 0 0 4159.42 137.575 7
3 0 0 3967.43 136.947 1
3 0 0 4217.59 135.572 3
-4 0 0 1083.78 38.8205 2
4 0 0 995.780 36.2867 3
-4 0 0 1012.01 36.5420 13
4 0 0 1010.82 38.9427 12
-5 0 0 61.6739 8.65900 2
5 0 0 58.8650 6.69126 3
5 0 0 47.8792 8.63483 12
-6 0 0 549.255 26.0710 2
6 0 0 517.796 25.9185 12
6 0 0 542.696 22.3514 3
-7 0 0 2344.43 84.0462 2
7 0 0 2360.31 85.2531 12
7 0 0 2243.37 80.3172 3
8 0 0 127.720 12.2922 3
-8 0 0 117.802 15.7731 2
8 0 0 133.415 15.5154 12
9 0 0 -15.543 7.73211 3
-9 0 0 -20.626 10.0802 2
-10 0 0 360.940 26.8409 2
10 0 0 316.870 21.0034 3
-11 0 0 20.2498 16.4737 2
11 0 0 4.99171 11.3287 3
-12 0 0 203.179 24.1315 2
-13 0 0 71.5694 20.5029 2
14 0 0 36.5577 29.5560 10
-14 0 0 12.6734 20.7993 2
0 1 0 0.43696 0.47188 13
0 1 0 0.88432 0.46278 10
0 1 0 -0.1627 0.40558 4
0 1 0 -0.2271 0.34831 3
0 1 0 1.41637 0.82936 11
0 1 0 -0.6295 0.40407 5
0 1 0 -0.4682 0.26743 14
2 -1 0 1454.85 49.3314 3
-2 -1 0 1433.71 49.6430 2
-2 -1 0 1447.20 49.6459 13
2 -1 0 1447.14 50.1842 12
2 -1 0 1488.48 50.6403 6
2 1 0 1460.97 49.3978 1
2 1 0 1412.10 49.2882 1
2 1 0 1415.37 47.2778 3
2 1 0 1425.09 50.9675 6
-2 1 0 1387.05 48.9217 8
2 1 0 1462.69 50.1038 7
-2 1 0 1409.28 50.6695 1
2 1 0 1476.86 50.7846 12
-2 1 0 1458.44 49.3232 1
2 1 0 1466.50 48.9547 9
-2 1 0 1486.86 49.6849 7
-2 1 0 1380.91 50.5488 14
-3 -1 0 352.232 15.2552 13
-3 -1 0 346.045 15.4212 2
3 -1 0 289.137 16.1090 6
3 -1 0 351.266 16.2282 12
3 -1 0 330.266 14.4415 3
-3 1 0 358.063 16.8733 14
3 1 0 352.233 17.1532 6
3 1 0 347.129 12.6265 3
3 1 0 331.515 16.1677 12
3 1 0 345.106 14.8851 9
3 1 0 344.936 16.3855 7
3 1 0 372.335 15.5404 1
-3 1 0 368.088 15.9402 7
-3 1 0 359.133 15.3366 1
4 -1 0 1208.42 44.5843 3
-4 -1 0 1256.70 45.8403 2
-4 -1 0 1289.44 45.3888 13
4 -1 0 1231.90 46.5679 12
4 1 0 1294.52 42.5726 3
4 1 0 1244.28 45.1200 9
4 1 0 1237.57 46.9384 7
4 1 0 1206.99 46.7620 12
5 -1 0 4.47785 6.06909 3
-5 -1 0 20.6397 7.05151 2
5 -1 0 4.71967 6.22199 12
5 1 0 6.12968 3.63430 3
5 1 0 3.82913 6.26100 7
5 1 0 2.70088 5.02514 9
5 1 0 8.50906 6.18744 12
6 -1 0 6.03744 7.52450 12
-6 -1 0 9.11257 7.82984 2
6 -1 0 7.52425 6.47813 3
6 1 0 -3.3035 4.25554 3
6 1 0 2.74079 6.79648 12
-7 -1 0 230.190 18.0323 2
7 -1 0 246.204 15.1593 3
7 -1 0 215.363 17.9630 12
-7 1 0 225.512 18.8800 2
7 1 0 234.486 12.5232 3
7 1 0 194.248 16.8934 12
8 -1 0 445.458 24.0869 3
-8 -1 0 508.513 28.1601 2
8 1 0 455.561 20.8897 3
8 1 0 484.412 26.6279 12
-8 1 0 475.184 27.4797 2
-9 -1 0 132.467 17.0850 2
9 -1 0 129.085 15.1979 3
-9 1 0 101.953 15.5148 2
9 1 0 126.638 11.4919 3
10 -1 0 159.797 17.6322 3
-10 -1 0 204.892 21.6456 2
10 1 0 203.869 15.1944 3
-10 1 0 224.867 22.2434 2
11 -1 0 343.422 23.2263 3
-11 -1 0 322.443 28.3957 2
-11 1 0 345.432 27.6332 2
12 -1 0 93.4084 26.6508 10
12 -1 0 70.7910 16.4283 3
-12 -1 0 76.0904 19.9652 2
-12 1 0 86.1524 18.7240 2
13 -1 0 -19.632 24.9319 10
-13 -1 0 0.33460 19.7952 2
-13 1 0 13.2540 18.7366 2
-14 -1 0 2.18080 21.5212 2
14 -1 0 28.1009 28.6584 10
-14 1 0 54.9611 22.6234 2
0 2 0 246.009 12.4810 11
0 2 0 238.381 10.7333 4
0 2 0 261.207 10.4447 3
0 2 0 242.023 10.6341 13
0 2 0 272.788 10.8738 5
0 2 0 265.736 10.4755 10
0 2 0 242.014 9.11035 1
0 2 0 241.357 11.3347 14
0 2 0 245.541 9.22013 1
1 2 0 828.535 28.6207 1
-1 2 0 843.967 31.8685 11
-1 2 0 840.501 30.4499 14
1 2 0 826.133 29.7944 5
-1 2 0 833.041 28.8005 1
1 2 0 803.878 29.8194 7
1 2 0 837.735 31.8824 11
1 2 0 847.701 30.4009 13
1 2 0 811.376 28.4419 1
-1 2 0 832.261 28.7466 13
-1 2 0 828.416 30.1543 5
-1 2 0 846.422 29.8429 10
-1 2 0 838.961 29.4856 8
-1 2 0 833.171 29.7445 4
-1 2 0 862.629 29.9984 3
-1 2 0 836.028 28.6383 1
1 2 0 826.460 28.4253 3
1 2 0 820.823 29.9807 10
2 -2 0 1.40690 4.15639 5
2 -2 0 5.29232 3.79757 3
2 -2 0 4.32504 4.25353 12
-2 -2 0 3.93962 3.87296 2
-2 -2 0 -3.9882 4.01800 13
-2 2 0 1.03489 2.88583 1
-2 2 0 -0.1527 4.05970 14
2 2 0 1.54076 3.96020 7
-2 2 0 4.04214 2.80961 1
2 2 0 6.49057 3.21161 1
2 2 0 7.81953 2.96575 9
-2 2 0 1.18772 3.19066 7
-2 2 0 5.29897 1.57744 13
2 2 0 4.96627 1.37206 3
2 2 0 9.57249 3.07396 1
2 2 0 7.49335 4.65783 6
-2 2 0 1.31959 3.25395 8
2 2 0 7.74314 5.09315 11
-3 -2 0 799.162 30.4176 2
-3 -2 0 789.328 30.6915 13
3 -2 0 772.901 29.8264 3
3 -2 0 817.561 31.3061 12
3 -2 0 779.732 30.1932 5
-3 2 0 798.253 31.7830 14
3 2 0 829.317 32.1140 12
3 2 0 782.276 29.5139 1
-3 2 0 739.199 29.6420 1
3 2 0 791.101 30.8827 7
3 2 0 719.664 32.2669 6
3 2 0 788.113 28.8290 9
-3 2 0 802.384 29.7048 1
-3 2 0 793.699 29.4111 8
3 2 0 776.775 29.5604 1
-4 -2 0 29.2436 5.93617 2
4 -2 0 33.6012 7.26282 12
4 -2 0 33.3135 5.81612 3
4 2 0 29.5655 2.29565 3
-4 2 0 23.8701 5.17607 8
4 2 0 22.6126 6.24935 7
4 2 0 17.2992 6.17509 12
4 2 0 20.8125 6.28316 1
-4 2 0 29.9326 7.48571 14
4 2 0 16.2578 5.57537 1
-4 2 0 38.3481 6.76369 1
4 2 0 24.5395 5.15637 9
5 -2 0 6.49351 6.75471 3
5 -2 0 11.1448 7.09270 12
-5 -2 0 6.73134 7.09646 2
5 2 0 -2.0318 6.75960 12
5 2 0 -1.2029 7.59283 7
5 2 0 1.68705 5.03898 9
-5 2 0 2.43980 8.18479 14
5 2 0 7.18599 2.52807 3
-6 -2 0 601.674 28.8542 2
6 -2 0 641.424 30.0498 12
6 -2 0 673.319 28.2644 3
6 2 0 628.243 30.0183 12
6 2 0 639.988 29.9478 7
6 2 0 582.474 22.3745 3
6 2 0 606.730 26.9229 9
-7 -2 0 747.453 35.9199 2
7 -2 0 826.249 34.6217 3
7 -2 0 825.605 37.3223 12
7 2 0 782.067 38.9642 7
7 2 0 788.441 36.6973 12
7 2 0 817.283 29.1718 3
-8 -2 0 17.2083 11.4062 2
8 -2 0 -1.2365 9.03604 3
8 2 0 8.54820 14.3041 7
8 2 0 18.6349 9.50583 12
8 2 0 17.1071 5.73524 3
-9 -2 0 114.471 18.7992 2
9 -2 0 111.440 14.9444 3
9 2 0 128.471 9.98200 3
9 2 0 100.307 20.2241 7
-9 2 0 123.142 16.8824 2
-10 -2 0 -2.1202 13.8297 2
10 -2 0 7.07196 12.0965 3
10 -2 0 -53.589 17.0250 10
10 2 0 2.57843 17.9530 7
-10 2 0 -1.3823 13.2893 2
-11 -2 0 4.53447 15.5749 2
11 -2 0 20.9976 13.7142 3
11 -2 0 37.9592 17.9319 10
11 2 0 42.0426 17.6512 7
-11 2 0 11.6234 15.7618 2
-12 -2 0 12.8182 17.5817 2
12 -2 0 16.9455 14.7049 3
12 -2 0 -33.689 22.6202 10
-12 2 0 8.00900 16.1478 2
12 2 0 32.3452 28.6917 7
13 -2 0 13.2711 16.8092 3
-13 -2 0 22.5298 21.6685 2
13 -2 0 -13.399 25.0795 10
-13 2 0 29.7406 17.1040 2
14 -2 0 67.1814 26.3358 10
-14 -2 0 123.961 25.1759 2
-14 2 0 82.8707 19.4421 2
0 3 0 10.8925 4.20260 4
0 3 0 8.37113 4.30319 13
0 3 0 10.4383 2.44239 1
0 3 0 6.90831 3.53599 3
0 3 0 0.86105 4.38997 14
0 3 0 2.41313 3.18020 10
0 3 0 5.30826 2.09808 1
0 3 0 -4.1293 3.38925 5
1 3 0 1800.98 60.9591 1
1 3 0 1826.52 63.3186 7
1 3 0 1844.99 63.3547 5
-1 3 0 1795.55 61.4371 1
1 3 0 1843.08 61.7278 3
-1 3 0 1811.28 63.0050 8
-1 3 0 1808.07 61.1602 1
-1 3 0 1839.39 62.9850 10
1 3 0 1829.05 61.1983 1
-1 3 0 1877.97 63.4890 4
-1 3 0 1797.51 64.1574 14
1 3 0 1820.26 64.0308 4
-1 3 0 1858.06 62.2524 13
1 3 0 1827.99 62.9298 10
2 3 0 366.579 16.4315 9
2 3 0 377.017 15.4098 1
-2 3 0 384.187 15.5757 1
-2 3 0 387.743 16.7377 7
-2 3 0 410.584 18.3224 14
-2 3 0 376.429 15.7237 1
-2 3 0 364.869 16.2974 8
2 3 0 381.536 15.5190 1
2 3 0 392.140 16.9827 5
2 3 0 366.306 14.1579 3
2 3 0 358.847 17.1900 7
-2 3 0 393.336 14.6901 13
3 -3 0 132.270 11.1993 5
3 -3 0 127.384 10.3858 3
-3 -3 0 145.129 11.4389 2
3 3 0 143.868 9.58193 1
3 3 0 131.815 11.7159 12
-3 3 0 151.713 9.34422 1
-3 3 0 132.817 9.75867 8
3 3 0 148.863 11.5423 7
-3 3 0 145.742 6.09548 13
3 3 0 132.575 9.01152 9
3 3 0 136.246 5.75567 3
3 3 0 146.372 9.29819 1
-3 3 0 116.621 11.1217 14
-3 3 0 139.158 9.48215 1
-4 -3 0 4606.90 162.358 2
4 -3 0 4744.87 162.352 3
4 -3 0 4871.53 163.893 12
4 3 0 4796.88 163.128 7
4 3 0 4827.97 159.948 9
-4 3 0 4812.00 161.624 1
-4 3 0 4925.49 161.589 1
4 3 0 4865.85 161.317 1
-4 3 0 4727.39 160.839 8
4 3 0 4885.22 164.852 12
-4 3 0 4620.66 164.011 14
4 3 0 4987.40 161.481 1
-5 -3 0 670.120 30.6326 2
5 -3 0 692.949 31.6968 12
5 -3 0 690.300 30.4608 3
5 3 0 699.732 31.1477 7
5 3 0 705.198 27.7766 9
-5 3 0 674.569 27.7107 8
-5 3 0 689.967 30.0966 1
-5 3 0 694.096 32.3638 14
5 3 0 716.031 30.2990 1
5 3 0 640.525 31.8189 12
-6 -3 0 134.993 15.1032 2
6 -3 0 170.966 14.8963 3
6 -3 0 152.091 15.6146 12
6 3 0 136.229 11.4761 9
-6 3 0 132.500 16.0259 14
6 3 0 145.417 16.1315 7
6 3 0 171.594 15.2946 1
6 3 0 146.343 15.4188 12
-6 3 0 171.149 15.2520 1
7 -3 0 1456.40 57.4555 3
-7 -3 0 1468.98 58.8276 2
7 3 0 1457.37 55.1482 9
-7 3 0 1523.80 60.2977 14
7 3 0 1488.79 60.8043 7
7 3 0 1468.61 59.2485 12
7 3 0 1458.70 59.4000 1
8 -3 0 413.436 25.2353 3
-8 -3 0 402.806 26.7183 2
8 3 0 408.718 29.3506 7
8 3 0 392.091 25.9198 12
9 -3 0 173.936 17.1398 3
-9 -3 0 133.827 20.9268 2
9 3 0 175.936 23.1312 7
10 -3 0 236.149 22.3339 3
-10 -3 0 198.266 23.2863 2
10 3 0 181.346 25.9578 7
-11 -3 0 1006.03 50.6621 2
11 -3 0 1041.26 58.0377 10
11 -3 0 953.454 47.4574 3
11 3 0 1040.45 55.8211 7
-11 3 0 1004.97 49.2082 2
12 -3 0 289.725 29.0016 3
-12 -3 0 371.366 34.4725 2
12 -3 0 388.943 36.7064 10
-12 3 0 340.408 30.3111 2
12 3 0 318.011 37.2785 7
-13 -3 0 76.1202 22.6277 2
13 -3 0 33.1449 29.1451 10
13 -3 0 56.7016 21.0115 3
13 3 0 75.7492 29.0786 7
-13 3 0 78.8238 20.7059 2
14 -3 0 261.633 40.7419 10
-14 -3 0 275.168 32.8200 2
14 3 0 219.902 38.4453 7
0 4 0 1726.00 61.9512 14
0 4 0 1774.71 59.7218 10
0 4 0 1674.90 57.6336 1
0 4 0 1673.15 57.8638 1
0 4 0 1680.55 60.8469 4
1 4 0 377.029 18.0152 7
-1 4 0 368.406 16.7308 13
1 4 0 387.372 17.3662 10
-1 4 0 416.793 18.5685 4
-1 4 0 348.316 18.9823 14
-1 4 0 376.786 15.4914 1
-1 4 0 355.029 14.9243 1
1 4 0 406.963 16.2352 3
1 4 0 376.350 14.9446 1
1 4 0 392.200 14.9156 1
-1 4 0 390.854 17.8818 8
-2 4 0 949.730 34.1211 13
-2 4 0 916.991 35.7974 8
2 4 0 938.610 33.8967 1
2 4 0 969.663 36.4205 10
2 4 0 933.804 33.4348 3
-2 4 0 959.372 34.3211 1
-2 4 0 945.101 35.7427 4
-2 4 0 971.674 34.2086 1
-2 4 0 946.641 37.7224 14
-2 4 0 981.819 38.4451 12
2 4 0 887.518 36.0955 7
2 4 0 904.059 35.3313 9
2 4 0 938.082 33.7986 1
-3 -4 0 1869.20 69.1756 2
3 -4 0 1914.45 69.3813 5
-3 4 0 1866.30 66.4717 1
3 4 0 1926.99 63.6641 3
-3 4 0 1948.87 64.2278 13
3 4 0 1838.19 67.0861 9
3 4 0 1911.83 68.6079 7
3 4 0 1960.42 66.2092 1
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;
_shelx_hkl_checksum 29787
_shelx_res_file
;
TITL PA-185 in P2(1)/c
shelx.res
created by SHELXL-2018/3 at 10:36:51 on 04-Apr-2024
CELL 0.71073 10.8691 9.4578 17.7217 90.000 104.364 90.000
ZERR 4.00 0.0008 0.0007 0.0014 0.000 0.003 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H N O BR
UNIT 76 72 8 4 8
MERG 2
OMIT -2.00 55.00
SHEL 5 0.5
EQIV $1 -x+2, -y+1, -z+1
HTAB C13 O1_$1
EQIV $2 -x+1, y-1/2, -z+1/2
HTAB C13 Br2_$2
HTAB C14 Br2_$2
EQIV $3 x, y+1, z
HTAB C14 Br1_$3
HTAB C15 Br1_$3
HTAB C15 Br2_$2
EQIV $4 -x+1, y+1/2, -z+1/2
HTAB C22 Br1_$4
EQIV $5 -x, y+1/2, -z+1/2
HTAB C24 Br2_$5
EQIV $6 -x+1, -y+1, -z+1
HTAB N1 O1_$6
FMAP 2
PLAN 5
SIZE 0.260 0.320 0.360
ACTA
HTAB 2.00000
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.017600 1.565100
FVAR 0.37013
C2 1 0.397227 0.703088 0.421974 11.00000 0.00971 0.01064 =
0.00731 0.00030 0.00031 0.00040
AFIX 13
H2 2 0.417106 0.695439 0.480026 11.00000 -1.20000
AFIX 0
C3 1 0.518396 0.740693 0.397912 11.00000 0.01213 0.00829 =
0.01056 0.00092 0.00312 0.00092
AFIX 23
H3A 2 0.551079 0.833284 0.420260 11.00000 -1.20000
H3B 2 0.500982 0.746994 0.340468 11.00000 -1.20000
AFIX 0
C4 1 0.616067 0.625095 0.428206 11.00000 0.00721 0.01023 =
0.00974 0.00177 0.00252 0.00082
AFIX 13
H4A 2 0.623691 0.617392 0.485461 11.00000 -1.20000
AFIX 0
C4A 1 0.564890 0.483974 0.392802 11.00000 0.01428 0.00781 =
0.00879 0.00280 0.00309 0.00142
C5 1 0.643819 0.375595 0.379788 11.00000 0.01435 0.01262 =
0.00916 0.00312 0.00516 0.00204
AFIX 43
H5A 2 0.732382 0.391768 0.387756 11.00000 -1.20000
AFIX 0
C6 1 0.593257 0.244364 0.355256 11.00000 0.02224 0.01031 =
0.01144 0.00226 0.00734 0.00626
C7 1 0.464880 0.218369 0.343230 11.00000 0.02572 0.00886 =
0.00980 -0.00145 0.00162 -0.00165
AFIX 43
H7A 2 0.431556 0.127113 0.327685 11.00000 -1.20000
AFIX 0
C8 1 0.385219 0.326421 0.354025 11.00000 0.01563 0.01351 =
0.01199 0.00171 0.00110 -0.00244
AFIX 43
H8A 2 0.296550 0.309470 0.344583 11.00000 -1.20000
AFIX 0
C8A 1 0.433699 0.460864 0.378761 11.00000 0.01321 0.01060 =
0.00589 0.00312 0.00215 0.00027
C12 1 0.846372 0.643344 0.478569 11.00000 0.01057 0.00645 =
0.01490 -0.00361 0.00234 0.00244
C13 1 0.960544 0.691952 0.451298 11.00000 0.00944 0.01463 =
0.02476 -0.00357 0.00341 0.00100
AFIX 23
H13A 2 1.014249 0.610573 0.444761 11.00000 -1.20000
H13B 2 1.012448 0.759132 0.488933 11.00000 -1.20000
AFIX 0
C14 1 0.904484 0.764173 0.373212 11.00000 0.01395 0.01363 =
0.03024 0.00432 0.01115 0.00080
AFIX 23
H14A 2 0.954217 0.740510 0.335083 11.00000 -1.20000
H14B 2 0.903707 0.868151 0.379516 11.00000 -1.20000
AFIX 0
C15 1 0.768913 0.706418 0.346489 11.00000 0.01523 0.01167 =
0.01700 0.00248 0.00741 0.00373
AFIX 23
H15A 2 0.708860 0.781053 0.321194 11.00000 -1.20000
H15B 2 0.764491 0.626563 0.309794 11.00000 -1.20000
AFIX 0
C21 1 0.297924 0.817680 0.395617 11.00000 0.00789 0.01089 =
0.01172 0.00213 0.00473 -0.00052
C22 1 0.217016 0.816154 0.321862 11.00000 0.01098 0.01150 =
0.01072 -0.00088 0.00436 -0.00013
AFIX 43
H22 2 0.219100 0.739884 0.287317 11.00000 -1.20000
AFIX 0
C23 1 0.132656 0.927438 0.298868 11.00000 0.00813 0.01280 =
0.01170 0.00324 0.00032 -0.00213
C24 1 0.127966 1.039952 0.347330 11.00000 0.01307 0.01122 =
0.02828 0.00394 0.00467 0.00446
AFIX 43
H24 2 0.070147 1.115604 0.330570 11.00000 -1.20000
AFIX 0
C25 1 0.209454 1.040396 0.421094 11.00000 0.02453 0.01281 =
0.02527 -0.00681 0.00741 0.00147
AFIX 43
H25 2 0.207518 1.117252 0.455296 11.00000 -1.20000
AFIX 0
C26 1 0.293498 0.930377 0.445496 11.00000 0.01629 0.01877 =
0.00976 -0.00132 -0.00094 -0.00044
AFIX 43
H26 2 0.348384 0.931566 0.496389 11.00000 -1.20000
AFIX 0
N1 3 0.350491 0.566648 0.388072 11.00000 0.00697 0.01006 =
0.01935 -0.00005 0.00356 -0.00080
H1 2 0.282631 0.538210 0.399885 11.00000 -1.20000
N11 3 0.741881 0.659671 0.419201 11.00000 0.00998 0.01129 =
0.01057 0.00124 0.00299 0.00097
O1 4 0.845800 0.596386 0.543158 11.00000 0.01410 0.01897 =
0.01118 -0.00031 0.00015 0.00343
BR1 5 0.703179 0.095787 0.340286 11.00000 0.03536 0.01082 =
0.02535 0.00283 0.01967 0.00804
BR2 5 0.018974 0.919719 0.198161 11.00000 0.01226 0.01562 =
0.01764 0.00727 -0.00331 -0.00140
HKLF 4
REM PA-185 in P2(1)/c
REM wR2 = 0.0574, GooF = S = 1.015, Restrained GooF = 1.015 for all data
REM R1 = 0.0290 for 3231 Fo > 4sig(Fo) and 0.0468 for all 4041 data
REM 220 parameters refined using 0 restraints
END
WGHT 0.0176 1.5651
REM Instructions for potential hydrogen bonds
HTAB C13 O1_$1
HTAB C13 Br2_$2
HTAB C14 Br2_$2
HTAB C14 Br1_$3
HTAB C15 Br1_$3
HTAB C15 Br2_$2
HTAB C22 Br1_$4
HTAB C24 Br2_$5
HTAB N1 O1_$6
REM Highest difference peak 0.467, deepest hole -0.472, 1-sigma level 0.088
Q1 1 -0.0144 0.9991 0.2101 11.00000 0.05 0.47
Q2 1 0.7568 0.7113 0.3906 11.00000 0.05 0.39
Q3 1 0.8345 0.7505 0.3642 11.00000 0.05 0.37
Q4 1 0.4251 0.2823 0.3359 11.00000 0.05 0.37
Q5 1 0.8990 0.6932 0.4678 11.00000 0.05 0.36
;
_shelx_res_checksum 30148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C C2 0.3972(2) 0.7031(2) 0.42197(14) 0.0095(5) Uani d 1 . .
H H2 0.417106 0.695439 0.480026 0.011 Uiso calc 1 . .
C C3 0.5184(2) 0.7407(2) 0.39791(14) 0.0103(5) Uani d 1 . .
H H3A 0.551079 0.833284 0.420260 0.012 Uiso calc 1 . .
H H3B 0.500982 0.746994 0.340468 0.012 Uiso calc 1 . .
C C4 0.6161(2) 0.6251(2) 0.42821(14) 0.0090(5) Uani d 1 . .
H H4A 0.623691 0.617392 0.485461 0.011 Uiso calc 1 . .
C C4A 0.5649(2) 0.4840(2) 0.39280(14) 0.0103(5) Uani d 1 . .
C C5 0.6438(2) 0.3756(2) 0.37979(14) 0.0116(5) Uani d 1 . .
H H5A 0.732382 0.391768 0.387756 0.014 Uiso calc 1 . .
C C6 0.5933(2) 0.2444(2) 0.35526(14) 0.0141(5) Uani d 1 . .
C C7 0.4649(2) 0.2184(2) 0.34323(14) 0.0153(5) Uani d 1 . .
H H7A 0.431556 0.127113 0.327685 0.018 Uiso calc 1 . .
C C8 0.3852(2) 0.3264(2) 0.35403(14) 0.0141(5) Uani d 1 . .
H H8A 0.296550 0.309470 0.344583 0.017 Uiso calc 1 . .
C C8A 0.4337(2) 0.4609(2) 0.37876(14) 0.0099(5) Uani d 1 . .
C C12 0.8464(2) 0.6433(2) 0.47857(15) 0.0108(5) Uani d 1 . .
C C13 0.9605(2) 0.6920(2) 0.45130(16) 0.0164(6) Uani d 1 . .
H H13A 1.014249 0.610573 0.444761 0.020 Uiso calc 1 . .
H H13B 1.012448 0.759132 0.488933 0.020 Uiso calc 1 . .
C C14 0.9045(2) 0.7642(2) 0.37321(16) 0.0183(6) Uani d 1 . .
H H14A 0.954217 0.740510 0.335083 0.022 Uiso calc 1 . .
H H14B 0.903707 0.868151 0.379516 0.022 Uiso calc 1 . .
C C15 0.7689(2) 0.7064(2) 0.34649(15) 0.0140(5) Uani d 1 . .
H H15A 0.708860 0.781053 0.321194 0.017 Uiso calc 1 . .
H H15B 0.764491 0.626563 0.309794 0.017 Uiso calc 1 . .
C C21 0.2979(2) 0.8177(2) 0.39562(14) 0.0098(5) Uani d 1 . .
C C22 0.2170(2) 0.8162(2) 0.32186(14) 0.0108(5) Uani d 1 . .
H H22 0.219100 0.739884 0.287317 0.013 Uiso calc 1 . .
C C23 0.1327(2) 0.9274(2) 0.29887(14) 0.0113(5) Uani d 1 . .
C C24 0.1280(2) 1.0400(2) 0.34733(16) 0.0176(6) Uani d 1 . .
H H24 0.070147 1.115604 0.330570 0.021 Uiso calc 1 . .
C C25 0.2095(3) 1.0404(3) 0.42109(17) 0.0207(6) Uani d 1 . .
H H25 0.207518 1.117252 0.455296 0.025 Uiso calc 1 . .
C C26 0.2935(2) 0.9304(2) 0.44550(15) 0.0157(5) Uani d 1 . .
H H26 0.348384 0.931566 0.496389 0.019 Uiso calc 1 . .
N N1 0.35049(19) 0.5666(2) 0.38807(12) 0.0121(4) Uani d 1 . .
H H1 0.283(3) 0.538(3) 0.3999(15) 0.014 Uiso d 1 . .
N N11 0.74188(18) 0.65967(19) 0.41920(12) 0.0105(4) Uani d 1 . .
O O1 0.84580(15) 0.59639(17) 0.54316(10) 0.0153(4) Uani d 1 . .
Br Br1 0.70318(3) 0.09579(2) 0.34029(2) 0.02171(8) Uani d 1 . .
Br Br2 0.01897(2) 0.91972(2) 0.19816(2) 0.01641(7) Uani 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
C2 0.0097(12) 0.0106(11) 0.0073(13) 0.0004(9) 0.0003(9) 0.0003(9)
C3 0.0121(12) 0.0083(10) 0.0106(13) 0.0009(9) 0.0031(10) 0.0009(9)
C4 0.0072(11) 0.0102(10) 0.0097(13) 0.0008(8) 0.0025(9) 0.0018(9)
C4A 0.0143(13) 0.0078(10) 0.0088(13) 0.0014(9) 0.0031(10) 0.0028(9)
C5 0.0144(13) 0.0126(11) 0.0092(13) 0.0020(9) 0.0052(10) 0.0031(9)
C6 0.0222(14) 0.0103(11) 0.0114(13) 0.0063(10) 0.0073(11) 0.0023(10)
C7 0.0257(15) 0.0089(11) 0.0098(14) -0.0016(10) 0.0016(11) -0.0014(9)
C8 0.0156(13) 0.0135(11) 0.0120(14) -0.0024(10) 0.0011(10) 0.0017(10)
C8A 0.0132(13) 0.0106(10) 0.0059(12) 0.0003(9) 0.0021(10) 0.0031(9)
C12 0.0106(12) 0.0065(10) 0.0149(14) 0.0024(9) 0.0023(10) -0.0036(9)
C13 0.0094(13) 0.0146(12) 0.0248(16) 0.0010(9) 0.0034(11) -0.0036(10)
C14 0.0140(13) 0.0136(12) 0.0302(17) 0.0008(10) 0.0111(12) 0.0043(11)
C15 0.0152(13) 0.0117(11) 0.0170(14) 0.0037(9) 0.0074(11) 0.0025(10)
C21 0.0079(12) 0.0109(11) 0.0117(13) -0.0005(9) 0.0047(10) 0.0021(9)
C22 0.0110(12) 0.0115(11) 0.0107(13) -0.0001(9) 0.0044(10) -0.0009(9)
C23 0.0081(11) 0.0128(11) 0.0117(13) -0.0021(9) 0.0003(9) 0.0032(10)
C24 0.0131(13) 0.0112(11) 0.0283(17) 0.0045(9) 0.0047(11) 0.0039(10)
C25 0.0245(15) 0.0128(12) 0.0253(16) 0.0015(10) 0.0074(12) -0.0068(11)
C26 0.0163(13) 0.0188(12) 0.0098(13) -0.0004(10) -0.0009(10) -0.0013(10)
N1 0.0070(10) 0.0101(9) 0.0194(12) -0.0008(8) 0.0036(9) -0.0001(8)
N11 0.0100(10) 0.0113(9) 0.0106(11) 0.0010(8) 0.0030(8) 0.0012(8)
O1 0.0141(9) 0.0190(9) 0.0112(9) 0.0034(7) 0.0001(7) -0.0003(7)
Br1 0.03536(17) 0.01082(12) 0.02535(16) 0.00804(11) 0.01967(13) 0.00283(11)
Br2 0.01226(13) 0.01562(12) 0.01764(15) -0.00140(10) -0.00331(10) 0.00727(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 '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
N1 C2 C21 . . 110.84(19) ?
N1 C2 C3 . . 109.13(19) ?
C21 C2 C3 . . 110.18(18) ?
N1 C2 H2 . . 108.9 ?
C21 C2 H2 . . 108.9 ?
C3 C2 H2 . . 108.9 ?
C2 C3 C4 . . 107.97(18) ?
C2 C3 H3A . . 110.1 ?
C4 C3 H3A . . 110.1 ?
C2 C3 H3B . . 110.1 ?
C4 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
N11 C4 C4A . . 114.22(19) ?
N11 C4 C3 . . 113.07(18) ?
C4A C4 C3 . . 109.42(19) ?
N11 C4 H4A . . 106.5 ?
C4A C4 H4A . . 106.5 ?
C3 C4 H4A . . 106.5 ?
C5 C4A C8A . . 119.8(2) ?
C5 C4A C4 . . 122.5(2) ?
C8A C4A C4 . . 117.5(2) ?
C6 C5 C4A . . 120.0(2) ?
C6 C5 H5A . . 120.0 ?
C4A C5 H5A . . 120.0 ?
C7 C6 C5 . . 121.1(2) ?
C7 C6 Br1 . . 119.47(17) ?
C5 C6 Br1 . . 119.45(19) ?
C6 C7 C8 . . 119.4(2) ?
C6 C7 H7A . . 120.3 ?
C8 C7 H7A . . 120.3 ?
C7 C8 C8A . . 120.9(2) ?
C7 C8 H8A . . 119.6 ?
C8A C8 H8A . . 119.6 ?
N1 C8A C4A . . 122.1(2) ?
N1 C8A C8 . . 119.0(2) ?
C4A C8A C8 . . 118.9(2) ?
O1 C12 N11 . . 124.7(2) ?
O1 C12 C13 . . 127.0(2) ?
N11 C12 C13 . . 108.3(2) ?
C12 C13 C14 . . 104.5(2) ?
C12 C13 H13A . . 110.8 ?
C14 C13 H13A . . 110.8 ?
C12 C13 H13B . . 110.8 ?
C14 C13 H13B . . 110.8 ?
H13A C13 H13B . . 108.9 ?
C13 C14 C15 . . 104.92(19) ?
C13 C14 H14A . . 110.8 ?
C15 C14 H14A . . 110.8 ?
C13 C14 H14B . . 110.8 ?
C15 C14 H14B . . 110.8 ?
H14A C14 H14B . . 108.8 ?
N11 C15 C14 . . 102.9(2) ?
N11 C15 H15A . . 111.2 ?
C14 C15 H15A . . 111.2 ?
N11 C15 H15B . . 111.2 ?
C14 C15 H15B . . 111.2 ?
H15A C15 H15B . . 109.1 ?
C22 C21 C26 . . 119.6(2) ?
C22 C21 C2 . . 121.3(2) ?
C26 C21 C2 . . 119.0(2) ?
C21 C22 C23 . . 119.2(2) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
C24 C23 C22 . . 121.8(2) ?
C24 C23 Br2 . . 119.92(18) ?
C22 C23 Br2 . . 118.28(18) ?
C23 C24 C25 . . 118.5(2) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
C26 C25 C24 . . 120.8(2) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C25 C26 C21 . . 120.1(2) ?
C25 C26 H26 . . 119.9 ?
C21 C26 H26 . . 119.9 ?
C8A N1 C2 . . 121.08(19) ?
C8A N1 H1 . . 115.4(17) ?
C2 N1 H1 . . 114.1(17) ?
C12 N11 C4 . . 121.4(2) ?
C12 N11 C15 . . 114.0(2) ?
C4 N11 C15 . . 124.49(19) ?
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
C2 N1 . 1.460(3) ?
C2 C21 . 1.519(3) ?
C2 C3 . 1.524(3) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.526(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 N11 . 1.453(3) ?
C4 C4A . 1.520(3) ?
C4 H4A . 1.0000 ?
C4A C5 . 1.392(3) ?
C4A C8A . 1.402(3) ?
C5 C6 . 1.383(3) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.380(4) ?
C6 Br1 . 1.905(2) ?
C7 C8 . 1.383(3) ?
C7 H7A . 0.9500 ?
C8 C8A . 1.404(3) ?
C8 H8A . 0.9500 ?
C8A N1 . 1.386(3) ?
C12 O1 . 1.229(3) ?
C12 N11 . 1.352(3) ?
C12 C13 . 1.511(3) ?
C13 C14 . 1.528(4) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.532(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 N11 . 1.459(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C21 C22 . 1.383(3) ?
C21 C26 . 1.393(3) ?
C22 C23 . 1.389(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.376(3) ?
C23 Br2 . 1.903(2) ?
C24 C25 . 1.385(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
N1 H1 . 0.86(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
C13 H13A O1 3_766 0.99 2.46 3.431(3) 168.5 yes
C13 H13A Br2 2_645 0.99 3.06 3.740(3) 127.2 yes
C14 H14A Br2 2_645 0.99 3.12 3.664(3) 116.2 yes
C14 H14B Br1 1_565 0.99 3.02 3.786(2) 135.1 yes
C15 H15A Br1 1_565 0.99 3.00 3.748(2) 133.4 yes
C15 H15B Br2 2_645 0.99 3.09 3.768(2) 126.8 yes
C22 H22 Br1 2_655 0.95 2.94 3.820(2) 154.9 yes
C24 H24 Br2 2 0.95 3.04 3.932(2) 157.6 yes
N1 H1 O1 3_666 0.86(3) 2.30(3) 3.115(3) 159(2) yes
C2 H2 Cg3 3_666 1.00 2.66 3.655(3) 173 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
N1 C2 C3 C4 . . . . -60.0(2) ?
C21 C2 C3 C4 . . . . 178.05(19) ?
C2 C3 C4 N11 . . . . -171.22(19) ?
C2 C3 C4 C4A . . . . 60.2(2) ?
N11 C4 C4A C5 . . . . 22.9(3) ?
C3 C4 C4A C5 . . . . 150.8(2) ?
N11 C4 C4A C8A . . . . -162.0(2) ?
C3 C4 C4A C8A . . . . -34.1(3) ?
C8A C4A C5 C6 . . . . -1.9(4) ?
C4 C4A C5 C6 . . . . 173.1(2) ?
C4A C5 C6 C7 . . . . 0.0(4) ?
C4A C5 C6 Br1 . . . . -178.40(18) ?
C5 C6 C7 C8 . . . . 1.6(4) ?
Br1 C6 C7 C8 . . . . -179.91(18) ?
C6 C7 C8 C8A . . . . -1.5(4) ?
C5 C4A C8A N1 . . . . -177.6(2) ?
C4 C4A C8A N1 . . . . 7.2(3) ?
C5 C4A C8A C8 . . . . 2.0(3) ?
C4 C4A C8A C8 . . . . -173.2(2) ?
C7 C8 C8A N1 . . . . 179.3(2) ?
C7 C8 C8A C4A . . . . -0.3(4) ?
O1 C12 C13 C14 . . . . -169.8(2) ?
N11 C12 C13 C14 . . . . 10.3(2) ?
C12 C13 C14 C15 . . . . -20.3(2) ?
C13 C14 C15 N11 . . . . 22.5(2) ?
N1 C2 C21 C22 . . . . -34.5(3) ?
C3 C2 C21 C22 . . . . 86.4(3) ?
N1 C2 C21 C26 . . . . 149.1(2) ?
C3 C2 C21 C26 . . . . -90.0(3) ?
C26 C21 C22 C23 . . . . 0.0(3) ?
C2 C21 C22 C23 . . . . -176.4(2) ?
C21 C22 C23 C24 . . . . 0.5(4) ?
C21 C22 C23 Br2 . . . . -178.16(17) ?
C22 C23 C24 C25 . . . . -0.5(4) ?
Br2 C23 C24 C25 . . . . 178.1(2) ?
C23 C24 C25 C26 . . . . 0.0(4) ?
C24 C25 C26 C21 . . . . 0.5(4) ?
C22 C21 C26 C25 . . . . -0.5(4) ?
C2 C21 C26 C25 . . . . 176.0(2) ?
C4A C8A N1 C2 . . . . -7.4(4) ?
C8 C8A N1 C2 . . . . 173.0(2) ?
C21 C2 N1 C8A . . . . 155.7(2) ?
C3 C2 N1 C8A . . . . 34.2(3) ?
O1 C12 N11 C4 . . . . 1.7(3) ?
C13 C12 N11 C4 . . . . -178.46(19) ?
O1 C12 N11 C15 . . . . -175.2(2) ?
C13 C12 N11 C15 . . . . 4.7(3) ?
C4A C4 N11 C12 . . . . -101.7(2) ?
C3 C4 N11 C12 . . . . 132.3(2) ?
C4A C4 N11 C15 . . . . 74.8(3) ?
C3 C4 N11 C15 . . . . -51.2(3) ?
C14 C15 N11 C12 . . . . -17.5(2) ?
C14 C15 N11 C4 . . . . 165.80(19) ?