#------------------------------------------------------------------------------
#$Date: 2024-07-13 04:57:40 +0300 (Sat, 13 Jul 2024) $
#$Revision: 293406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312554.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_2312554
loop_
_publ_author_name
'Qin, Qiaoqi'
'Liu, Jiamin'
'Luan, Xinyu'
'Xu, Jianqiao'
'Jiang, Long'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of two iHOFs based on
CH...NC hydrogen bonding.
;
_journal_coeditor_code JX3084
_journal_issue 8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624005850
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C14 H10 N3)2 [Sb Br5] '
_chemical_formula_moiety '2(C14 H10 N3 +), Br5 Sb 2-'
_chemical_formula_sum 'C28 H20 Br5 N6 Sb'
_chemical_formula_weight 959.80
_chemical_name_systematic
;
Bis[4-cyano-N-(4-cyanobenzyl)pyridinium] antimony(III) pentabromide
;
_space_group_crystal_system tetragonal
_space_group_IT_number 87
_space_group_name_Hall '-I 4'
_space_group_name_H-M_alt 'I 4/m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.8054(12)
_cell_length_b 23.8054(12)
_cell_length_c 7.3222(4)
_cell_measurement_reflns_used 9796
_cell_measurement_temperature 150.00
_cell_measurement_theta_max 59.362
_cell_measurement_theta_min 4.572
_cell_volume 4149.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009) and
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type GaK\a
_diffrn_radiation_wavelength 1.34138
_diffrn_reflns_av_R_equivalents 0.0559
_diffrn_reflns_av_unetI/netI 0.0245
_diffrn_reflns_limit_h_max 30
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_k_max 30
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 32444
_diffrn_reflns_theta_full 53.594
_diffrn_reflns_theta_max 59.343
_diffrn_reflns_theta_min 4.571
_diffrn_source_current 3.57
_diffrn_source_power 0.24947160000000
_diffrn_source_voltage 69.88
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 7.567
_exptl_absorpt_correction_T_max 0.0979
_exptl_absorpt_correction_T_min 0.0216
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.536
_exptl_crystal_description NEEDLE
_exptl_crystal_F_000 1820
_exptl_crystal_size_max 0.08
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.02
_refine_diff_density_max 2.403
_refine_diff_density_min -1.753
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.103
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 150
_refine_ls_number_reflns 2447
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.103
_refine_ls_R_factor_all 0.0745
_refine_ls_R_factor_gt 0.0730
_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^)+(0.1320P)^2^+37.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2187
_refine_ls_wR_factor_ref 0.2203
_reflns_number_gt 2327
_reflns_number_total 2447
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3084sup1.cif
_cod_data_source_block iHOFII
_cod_original_cell_volume 4149.5(5)
_cod_original_formula_sum 'C28 H20 Br5 N6 Sb1'
_cod_database_code 2312554
_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 0.583
_shelx_estimated_absorpt_t_max 0.863
_shelx_hkl_file
;
-1 1 0 276.208 15.6349 3
-1 1 0 244.661 15.4752 2
0 2 0 -0.2106 0.26871 3
-2 2 0 830.633 49.3807 3
-1 3 0 270.967 18.4245 3
-1 3 0 253.319 16.5367 3
1 -3 0 292.344 16.7128 3
-3 3 0 1375.29 85.2005 3
2 -4 0 89.8379 6.57817 2
2 -4 0 92.9430 5.71216 1
-2 4 0 88.5443 9.66594 3
-4 -2 0 101.565 5.68084 1
4 2 0 88.4422 5.52689 5
-2 4 0 95.1762 6.52252 3
2 -4 0 98.5100 6.68089 3
-2 4 0 93.8175 5.68427 1
0 4 0 430.917 24.6170 3
0 -4 0 399.590 24.9171 3
0 -4 0 428.154 27.2494 3
0 4 0 414.217 24.7915 3
-4 0 0 399.263 24.4421 2
4 -2 0 8.55402 1.02781 1
4 -2 0 6.28580 1.09169 8
4 4 0 315.964 20.6597 4
-4 4 0 352.728 22.1453 3
-4 4 0 377.013 20.9037 1
4 -4 0 346.363 20.9331 1
4 -4 0 366.694 20.9167 2
4 -4 0 365.189 21.4775 2
-4 4 0 340.931 26.9545 3
-3 5 0 721.833 42.2018 3
-3 5 0 668.086 45.8543 3
3 -5 0 706.468 42.3541 3
3 -5 0 683.186 41.7277 2
-1 5 0 2.73300 0.42969 1
1 -5 0 1.97298 0.35138 8
5 1 0 1.69533 0.51263 7
1 -5 0 2.10407 0.44254 1
-5 -1 0 2.11844 0.54615 1
5 1 0 0.76613 0.89553 8
-1 5 0 2.79014 0.57237 5
-5 -1 0 2.39475 0.36727 2
-1 5 0 1.23860 2.40959 3
-5 -1 0 2.34126 0.38573 2
1 -5 0 2.16856 1.04210 3
-5 1 0 186.116 12.3227 2
5 -1 0 203.086 11.7557 2
-1 -5 0 204.282 12.4214 3
1 5 0 202.496 11.7806 1
-5 1 0 198.195 11.9519 1
5 -1 0 200.817 11.7718 2
-5 1 0 210.656 11.8609 2
-1 -5 0 199.937 11.7771 1
5 -1 0 210.911 11.9403 1
1 5 0 177.662 11.6960 5
5 -1 0 172.564 11.7501 7
-1 -5 0 229.076 14.3804 3
-5 5 0 359.937 22.2780 1
5 5 0 334.458 22.1169 7
-5 -5 0 390.140 22.1579 1
-5 5 0 390.285 23.8832 3
-5 5 0 320.178 28.6953 3
5 -5 0 388.325 22.8998 2
5 -5 0 387.296 22.3334 2
5 -5 0 410.392 22.4729 1
-4 6 0 1286.43 74.0009 3
-4 6 0 1095.26 77.9610 3
4 -6 0 1298.50 73.2965 2
2 -6 0 1091.77 63.8827 3
-2 6 0 978.982 65.8639 3
2 -6 0 1088.28 63.4136 2
-2 6 0 1090.69 63.6204 3
-6 0 0 289.043 18.1300 2
0 6 0 261.517 17.7254 5
-6 0 0 327.755 17.9055 1
-6 0 0 334.660 17.8408 2
0 -6 0 307.260 18.8014 3
0 -6 0 286.160 17.6380 8
-6 2 0 103.554 6.17112 1
6 -2 0 95.9287 6.02784 7
6 -2 0 97.0269 6.26518 1
-6 2 0 89.1025 7.21988 2
-2 -6 0 96.3483 8.00382 3
-2 -6 0 102.741 6.03762 1
2 6 0 97.2377 6.02823 1
2 6 0 95.0399 5.93269 5
6 -2 0 106.939 6.11173 2
-6 2 0 105.701 6.17749 2
-2 -6 0 106.895 6.80026 3
-6 6 0 2559.43 158.880 3
6 6 0 2433.35 151.003 13
-6 6 0 2907.97 153.092 3
6 6 0 2393.15 151.460 9
-5 7 0 4505.57 257.756 3
-5 7 0 4347.66 251.347 10
7 5 0 3969.16 250.922 14
3 -7 0 748.923 44.1808 3
-3 7 0 702.344 47.0744 3
3 -7 0 723.233 43.2986 2
-3 7 0 658.957 43.0483 10
-3 7 0 758.247 43.7596 3
1 -7 0 686.972 40.1431 2
1 -7 0 640.859 40.4368 3
-7 -1 0 614.867 39.3488 2
-1 7 0 694.317 40.9157 3
-1 7 0 693.835 39.9730 3
1 7 0 14.0709 1.11209 5
7 -1 0 14.6193 1.35200 7
-7 1 0 14.3974 2.34620 2
7 -1 0 11.4209 1.99456 8
-7 1 0 17.5317 1.44871 2
-1 -7 0 16.5512 1.25794 1
1 7 0 16.8618 1.27766 1
7 -1 0 17.1597 1.70045 1
-7 1 0 15.3139 1.42310 1
-1 -7 0 13.9748 2.21727 3
-7 3 0 19.4815 1.60737 2
3 7 0 19.5361 2.27163 9
3 7 0 18.9172 1.38621 1
3 7 0 16.2570 1.66033 13
-3 -7 0 19.2841 1.40217 1
7 -3 0 18.7360 1.91399 2
-7 3 0 19.0829 1.61925 1
7 -3 0 19.7132 1.95842 1
-3 -7 0 18.0826 2.38553 3
-3 -7 0 20.0495 3.42118 3
7 -3 0 16.9433 1.46339 7
7 -3 0 23.3179 1.67576 2
3 7 0 18.3380 1.24441 5
7 -5 0 5606.77 325.277 14
-7 5 0 5685.36 332.826 3
5 7 0 5293.13 324.326 9
-7 7 0 3308.73 209.859 10
7 7 0 3483.24 209.164 13
7 7 0 3378.83 209.782 14
-7 7 0 4096.65 211.692 3
8 6 0 3026.18 185.831 13
8 6 0 2880.60 186.308 9
-6 8 0 3138.97 193.624 3
-6 8 0 3639.08 188.189 3
-6 8 0 3151.00 186.471 10
8 4 0 933.800 62.4360 9
-4 8 0 1039.21 67.8369 3
-4 8 0 1016.72 62.8655 10
8 4 0 973.163 62.9297 14
-4 8 0 1150.77 63.9414 3
4 -8 0 1105.43 64.4770 3
4 -8 0 1174.46 63.1823 2
2 -8 0 2957.44 153.729 3
8 2 0 2400.39 152.115 9
-2 8 0 2517.47 152.497 13
8 2 0 2399.37 152.637 14
-2 8 0 2665.11 152.529 10
-8 0 0 715.210 38.6959 1
0 8 0 609.160 39.1773 10
0 -8 0 726.414 39.6320 2
-8 0 0 650.447 39.2214 2
0 8 0 585.903 39.0304 13
8 0 0 577.992 39.5448 14
0 -8 0 638.509 39.8758 3
-8 0 0 723.402 38.6479 2
8 -2 0 8.02524 1.57261 8
-8 2 0 11.3710 1.39826 1
8 -2 0 9.44996 2.25964 14
2 8 0 9.88294 1.62022 10
2 8 0 12.1033 0.88703 5
8 -2 0 13.5605 0.91769 2
2 8 0 11.1664 1.05962 1
8 -2 0 9.93058 1.15545 7
-2 -8 0 12.7366 1.06887 1
2 8 0 7.92929 1.31949 13
-8 2 0 12.7898 1.34348 2
8 -2 0 15.0959 1.69508 1
-2 -8 0 12.5148 2.08829 3
-8 4 0 97.5308 5.60395 2
-8 4 0 84.6520 5.57444 1
8 -4 0 89.7865 5.39619 7
4 8 0 79.5066 6.17251 9
4 8 0 76.3656 5.80192 10
8 -4 0 95.0224 5.63530 2
8 -4 0 96.9942 5.85572 1
8 -4 0 73.2767 5.74317 8
-8 4 0 91.2995 14.7424 3
-4 -8 0 93.4709 8.15220 3
4 8 0 90.8083 5.25633 5
-4 -8 0 93.6291 5.42044 1
8 -4 0 98.4923 5.81640 2
4 8 0 76.2877 5.67957 13
8 -4 0 78.4172 7.09670 14
4 8 0 93.1733 5.38972 1
6 8 0 1668.86 101.849 10
6 8 0 1733.03 102.165 9
-8 6 0 1798.71 111.779 3
6 8 0 1728.11 102.334 14
-8 8 0 303.212 19.4744 10
-8 8 0 320.376 18.8749 1
8 8 0 305.858 18.5728 7
8 -8 0 345.060 19.5572 2
8 8 0 297.282 19.2697 9
8 -8 0 325.693 18.9789 2
8 8 0 295.961 18.5354 8
-8 8 0 343.802 21.7427 3
-8 -8 0 334.382 18.6256 1
8 8 0 282.708 18.9641 10
8 -8 0 321.517 19.0896 1
8 -8 0 321.103 18.8284 8
8 8 0 301.815 18.9366 13
8 8 0 297.962 19.6841 14
-8 8 0 306.794 29.3550 3
-7 9 0 275.154 18.5556 3
-7 9 0 263.462 15.9996 1
7 -9 0 265.756 16.0896 2
7 -9 0 278.680 15.8957 8
-7 9 0 274.786 16.6952 10
7 -9 0 305.095 17.0189 2
9 7 0 244.773 16.3463 9
9 7 0 248.363 16.0463 13
-7 9 0 252.335 24.9328 3
9 7 0 260.212 15.7489 7
7 -9 0 265.211 16.1913 1
-9 -7 0 275.826 15.7831 1
9 7 0 238.183 16.8018 14
9 7 0 251.205 15.7819 8
-5 9 0 1258.32 70.7774 10
-5 9 0 1318.05 72.3619 3
5 -9 0 1253.66 70.9114 2
-5 9 0 1226.65 76.8341 3
9 5 0 1113.60 70.1138 13
9 5 0 1098.03 70.8247 14
-5 9 0 1057.28 70.7818 13
-3 9 0 32.2031 2.34936 5
-9 -3 0 36.0237 2.50868 1
-3 9 0 51.3555 8.03001 3
9 3 0 25.5142 2.73958 8
-3 9 0 25.2763 3.32608 13
3 -9 0 38.6947 4.80473 3
9 3 0 31.9483 2.00875 4
-9 -3 0 34.0415 2.78689 2
9 3 0 28.2020 2.76019 9
3 -9 0 34.7302 2.55843 1
9 3 0 30.9238 2.32802 7
-9 -3 0 38.8733 2.50567 1
3 -9 0 32.5176 2.12914 8
-3 9 0 30.1081 3.19099 10
-3 9 0 36.2267 2.42007 1
3 -9 0 35.4762 4.44021 2
9 1 0 509.736 34.4541 14
-9 -1 0 537.382 34.0228 2
-9 -1 0 640.991 33.5738 1
1 -9 0 552.415 33.1803 8
9 1 0 527.210 33.9073 9
1 -9 0 629.012 35.3543 3
-1 -9 0 914.768 52.9607 2
-1 -9 0 895.438 53.4993 3
-9 1 0 841.064 52.0799 1
-3 -9 0 422.527 25.1876 3
-9 3 0 370.215 33.0727 3
-9 3 0 400.321 23.8592 1
9 -3 0 405.803 24.0499 1
9 -3 0 345.622 25.0887 14
-9 3 0 416.968 23.8848 2
3 9 0 388.486 26.0421 9
9 -3 0 436.687 23.7860 2
3 9 0 334.805 23.9680 13
9 -3 0 431.719 23.6694 2
-3 -9 0 405.376 23.6959 1
3 9 0 414.426 23.6844 1
9 -5 0 43.3113 3.04223 2
9 -5 0 39.3004 3.31206 8
5 9 0 41.8272 2.50951 5
5 9 0 37.0657 3.45933 9
9 -5 0 44.6510 2.73769 7
5 9 0 37.4948 3.04253 13
-9 5 0 42.6784 5.54065 3
-9 5 0 43.3989 11.9419 3
5 9 0 43.6263 2.65065 1
-5 -9 0 42.9917 4.51839 3
9 -5 0 38.7507 3.24283 1
9 -5 0 41.7137 4.71546 14
-9 5 0 38.7604 2.92871 1
5 9 0 38.7474 2.63920 7
9 -5 0 44.8375 3.21307 2
-5 -9 0 40.9977 2.70541 1
7 9 0 17.4993 2.28612 9
7 9 0 21.7599 1.41139 8
9 -7 0 22.4461 2.15929 2
-9 7 0 22.8560 1.97081 1
-7 -9 0 23.0903 1.66862 1
7 9 0 24.4127 2.90584 14
-9 7 0 17.6621 2.34871 10
-9 7 0 27.0695 5.44672 3
7 9 0 21.0067 1.70318 7
9 -7 0 23.9999 2.65931 2
7 9 0 23.6807 1.41787 5
9 -7 0 20.4620 2.28717 8
-9 7 0 8.71304 9.34086 3
9 -7 0 24.1758 1.67221 7
9 -7 0 24.8514 2.40217 1
7 9 0 23.0071 2.00849 13
9 9 0 41.9095 4.31900 14
9 9 0 44.8882 2.95961 8
-9 9 0 51.3560 3.53317 1
9 9 0 42.9647 3.64092 10
9 -9 0 42.8571 3.78731 1
-9 -9 0 48.3896 6.55776 3
9 9 0 51.8858 2.87627 5
9 -9 0 50.2004 3.47759 8
9 -9 0 51.0865 3.72046 2
-9 9 0 56.8861 7.46423 3
9 -9 0 46.8093 4.36505 2
9 9 0 43.4273 3.88178 9
-9 9 0 48.2204 3.92490 10
9 9 0 46.0141 3.20959 7
-9 9 0 30.5283 11.5730 3
10 8 0 124.930 8.82902 9
8 -10 0 143.180 9.39398 2
-8 10 0 136.308 8.47517 1
10 8 0 127.315 9.40232 14
8 -10 0 129.806 8.69674 1
10 8 0 132.444 8.10868 8
-8 10 0 144.498 11.7088 3
-8 10 0 116.032 18.0413 3
-8 10 0 131.137 9.21168 10
8 -10 0 131.490 8.56301 2
8 -10 0 142.083 8.28409 8
10 8 0 141.641 7.90523 5
10 8 0 124.405 8.42643 13
10 8 0 132.444 8.14498 7
-6 10 0 2.15064 2.72238 3
10 6 0 2.69397 1.06587 9
6 -10 0 2.28898 1.95506 2
6 -10 0 3.73120 0.93359 2
-10 -6 0 3.47109 0.67981 1
10 6 0 3.41517 0.94979 8
-6 10 0 3.00657 0.93584 5
-6 10 0 2.05714 7.00971 3
6 -10 0 2.46027 1.00576 1
10 6 0 3.96670 1.81969 14
-6 10 0 2.56974 1.13368 10
-6 10 0 0.74142 1.68661 13
10 6 0 1.32692 0.79982 7
-6 10 0 1.28026 0.62927 1
-4 10 0 68.1965 6.61184 3
-4 10 0 73.1233 4.28679 5
10 4 0 64.7611 5.59804 14
4 -10 0 70.8979 6.00996 2
-10 -4 0 67.2143 4.49885 1
10 4 0 62.5377 4.60464 8
-4 10 0 67.4451 5.19386 10
4 -10 0 65.2887 7.36634 3
10 4 0 62.1187 4.83854 9
10 4 0 66.2463 4.00424 4
4 -10 0 73.1354 4.62747 1
-4 10 0 58.2809 5.36794 13
-4 10 0 70.1785 4.45603 1
4 -10 0 68.2061 4.15907 8
-4 10 0 69.6049 10.9547 3
-2 10 0 4104.60 262.202 13
10 2 0 4170.55 262.716 14
10 2 0 4136.76 262.215 9
-2 10 0 4944.91 262.190 3
2 -10 0 4424.25 263.713 3
-2 10 0 4976.19 262.645 3
0 10 0 2195.33 122.553 10
10 0 0 1981.18 122.543 9
0 -10 0 2083.23 125.116 3
10 0 0 2056.15 123.195 14
0 10 0 2055.05 122.322 13
2 10 0 1382.81 87.2099 10
-2 -10 0 1497.60 88.3577 3
-2 -10 0 1620.78 87.7318 2
-10 2 0 1556.04 86.8964 1
10 -2 0 1429.42 88.1570 14
2 10 0 1361.35 87.0349 13
4 10 0 24.6989 2.39129 10
4 10 0 29.1074 1.96582 1
4 10 0 25.3786 1.88231 7
4 10 0 26.2834 2.31972 13
-4 -10 0 28.5648 1.98680 1
4 10 0 25.9423 2.87930 9
-10 4 0 25.0252 10.5792 3
10 -4 0 28.9855 2.05201 7
-4 -10 0 28.7866 4.07074 3
-4 -10 0 30.3969 3.58135 2
-10 4 0 26.8970 2.22486 1
-10 4 0 30.5531 2.22848 2
10 -4 0 26.7479 3.84900 14
10 -4 0 29.7940 2.12341 2
10 -4 0 26.9912 2.61366 1
4 10 0 28.3431 1.76798 5
10 -4 0 24.0506 2.69852 8
10 -4 0 31.0459 2.17034 2
10 -6 0 406.568 26.5730 8
-6 -10 0 446.255 26.3083 1
10 -6 0 441.892 28.4382 14
6 10 0 411.481 26.7967 13
-6 -10 0 468.181 26.8677 2
6 10 0 444.528 27.4608 9
-10 6 0 422.821 26.5500 1
-10 6 0 421.305 38.0424 3
6 10 0 402.828 26.7618 10
10 -6 0 458.063 26.7003 2
-6 -10 0 480.012 28.2477 3
10 -6 0 456.048 26.8300 1
6 10 0 416.024 27.2508 14
-10 6 0 499.939 29.7590 3
6 10 0 498.806 26.2014 1
6 10 0 402.024 26.1984 7
10 -6 0 459.449 26.5633 2
10 -6 0 462.880 26.2501 7
8 10 0 706.503 45.3355 8
10 -8 0 798.572 45.9556 2
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8 -12 -8 70.6100 4.85724 4
12 8 8 80.8932 6.53685 7
-6 12 -8 168.069 14.5963 10
-6 12 -8 169.913 10.5108 6
12 6 -8 173.069 10.6158 6
12 6 -8 192.155 11.6639 11
12 6 -8 177.104 13.2153 12
6 -12 -8 177.021 10.6593 6
6 -12 -8 171.813 12.0279 11
12 6 8 154.415 10.8641 7
4 -12 -8 133.466 8.17936 6
12 4 -8 132.859 9.26587 11
-4 12 -8 123.004 8.04462 6
-4 12 -8 139.487 12.4971 10
12 4 -8 131.902 8.10130 6
-4 12 -8 119.452 12.3253 13
4 -12 -8 130.386 9.33636 11
12 4 -8 136.841 11.1026 12
-4 12 -8 136.830 8.98185 11
12 4 8 118.151 8.25660 7
2 -12 -8 7.23427 2.05661 11
-2 12 -8 11.3503 2.01602 11
-2 12 -8 10.1877 3.99112 10
12 2 -8 6.08158 2.97780 12
2 -12 -8 9.30374 1.37580 6
12 2 -8 5.82542 1.06269 6
-2 12 -8 10.0532 1.46015 6
12 2 -8 5.24741 1.84024 11
0 -12 -8 15.7390 1.74270 6
12 0 -8 16.6046 1.45000 4
12 0 -8 22.3234 3.23724 11
0 12 -8 21.6869 2.55250 11
12 0 -8 18.7498 4.53053 12
0 12 -8 18.3918 1.90872 6
0 12 -8 14.4445 4.18542 10
12 0 -8 17.2773 1.81395 6
12 -2 -8 35.1189 2.86349 6
12 -2 -8 46.3464 6.33259 12
12 -2 -8 40.5557 2.59691 4
2 12 -8 41.5718 3.75372 11
2 12 -8 38.4586 2.92349 6
-2 -12 -8 38.0094 2.88427 6
-12 2 -8 29.6169 6.25095 10
2 12 -8 52.2295 6.52836 10
12 -2 -8 43.9086 4.42957 11
2 12 8 35.7331 3.34457 7
-4 -12 -8 108.423 7.31212 6
4 12 -8 125.251 10.4453 10
4 12 -8 117.125 8.15385 11
12 -4 -8 135.421 11.1951 12
12 -4 -8 114.137 7.08061 4
12 -4 -8 125.489 9.07804 11
-12 4 -8 125.313 12.3013 10
4 12 -8 109.061 7.29926 6
12 -4 -8 116.007 7.36451 6
4 12 8 117.804 7.59016 7
6 12 -8 69.4861 5.31591 11
12 -6 -8 67.9991 7.97723 12
-12 6 -8 60.2986 8.66287 10
6 12 -8 75.0417 7.03224 10
12 -6 -8 74.1374 6.30583 11
6 12 -8 64.3864 4.51165 6
12 -6 -8 70.5968 4.32389 4
12 -6 -8 71.7761 4.65017 6
6 12 8 66.3254 4.88260 7
12 -8 -8 8.90696 1.65447 6
12 -8 -8 12.8587 3.51975 12
8 12 -8 10.9237 1.34844 6
12 -8 -8 10.8593 2.57429 11
12 -8 -8 9.87787 0.99595 4
-12 8 -8 15.8384 4.78259 10
8 12 8 5.98053 1.50174 7
12 -10 -8 14.4287 2.94211 11
10 12 -8 16.1921 2.02368 11
-12 10 -8 12.0347 3.51529 10
12 -10 -8 16.3965 1.28975 4
12 -10 -8 18.1844 3.84056 12
12 -10 -8 18.3730 1.70451 6
10 12 8 15.4055 1.99329 7
9 -13 -8 6.08481 0.74377 4
-9 13 -8 8.21317 3.46098 10
9 -13 -8 5.94782 0.98938 6
-9 13 -8 4.35085 2.38919 13
13 9 -8 6.50369 1.26882 11
9 -13 -8 4.91845 1.67504 11
9 -13 -8 2.63063 2.40234 12
13 9 8 4.82776 1.23020 7
-7 13 -8 62.7910 7.29762 10
7 -13 -8 69.7411 5.57628 11
7 -13 -8 64.5450 4.23999 6
7 -13 -8 73.1706 6.99189 12
-7 13 -8 69.2293 6.54882 13
13 7 -8 59.8349 5.12074 11
13 7 8 50.8786 4.25084 7
13 5 -8 21.3220 4.12623 12
5 -13 -8 21.5417 2.09526 6
-5 13 -8 21.3130 3.44479 13
5 -13 -8 19.0192 3.22971 11
-5 13 -8 24.0467 5.14647 10
13 5 -8 23.8289 2.80755 11
-5 13 -8 22.7190 1.86355 6
13 5 8 24.4134 2.53665 7
13 3 -8 30.7924 2.62457 6
-3 13 -8 31.0014 2.34399 6
13 3 -8 36.9680 5.66258 12
3 -13 -8 25.0295 3.68155 11
3 -13 -8 32.3698 2.54398 6
-3 13 -8 37.5779 6.44705 10
13 3 -8 30.0368 3.44851 11
13 1 -8 1.69986 1.53238 11
13 1 -8 1.27827 2.69021 12
13 1 -8 2.67736 0.54205 4
1 -13 -8 1.75621 0.82593 6
-1 13 -8 0.95000 2.80530 10
13 1 -8 1.91350 0.93993 6
-1 13 -8 3.44775 1.25171 11
-1 13 -8 2.69633 0.77843 6
13 -1 -8 12.7610 1.47883 6
13 -1 -8 9.04206 2.11179 11
1 13 -8 12.1389 1.39093 6
-13 1 -8 8.72184 4.03423 10
1 13 -8 9.99541 1.83894 11
13 -1 -8 11.8419 1.03526 4
-1 -13 -8 10.7475 1.32441 6
13 -1 -8 4.69534 3.17473 12
1 13 -8 9.70966 3.33681 10
1 13 8 9.99374 1.62720 7
3 13 -8 2.38494 2.52769 10
13 -3 -8 1.14591 0.46905 4
3 13 -8 2.72716 1.17697 11
13 -3 -8 0.20452 2.30664 12
13 -3 -8 1.03912 0.74377 6
-3 -13 -8 1.40356 0.80951 6
3 13 -8 3.07292 0.82826 6
-13 3 -8 0.73387 2.89849 10
13 -3 -8 -1.6375 1.21973 11
3 13 8 2.90361 1.27871 7
13 -5 -8 37.6712 2.48766 4
-13 5 -8 30.9963 6.42080 10
13 -5 -8 47.3956 6.13140 12
5 13 -8 34.6819 2.69920 6
13 -5 -8 39.0532 3.02404 6
13 -5 -8 37.6106 4.19438 11
5 13 -8 40.8310 5.09536 10
5 13 -8 39.6699 3.48966 11
5 13 8 36.7862 3.13684 7
-13 7 -8 60.7502 11.1450 10
13 -7 -8 45.7383 3.42799 6
13 -7 -8 51.1980 4.96357 11
7 13 -8 56.0957 4.91231 11
13 -7 -8 54.1215 6.65521 12
13 -7 -8 45.2105 3.15679 4
7 13 -8 45.8211 3.26765 6
7 13 8 55.7834 4.24730 7
13 -9 -8 1.74201 1.62782 11
9 13 -8 -0.2231 0.78892 11
13 -9 -8 -1.9080 1.98807 12
-13 9 -8 0.48492 2.38768 10
13 -9 -8 -0.0505 0.43088 4
9 13 -8 0.55677 0.74344 6
13 -9 -8 0.91875 0.79668 6
13 -9 8 4.12472 3.02606 8
9 13 8 1.12237 1.14024 7
-6 14 -8 90.0879 9.50399 10
-6 14 -8 73.8256 6.52885 13
14 6 -8 71.5391 5.35785 11
14 6 -8 69.7729 6.70548 12
6 -14 -8 68.3121 5.58721 11
14 6 8 59.6745 4.65746 7
-4 14 -8 41.7661 6.48987 10
-4 14 -8 42.2148 4.86276 13
4 -14 -8 37.4747 3.79416 11
-4 14 -8 37.9227 2.61425 6
4 -14 -8 36.9909 2.85377 6
14 4 8 33.2451 3.09780 7
-2 14 -8 2.46921 0.71198 6
2 -14 -8 2.45058 0.87825 6
-2 14 -8 1.64144 2.30667 10
14 2 -8 2.56538 1.30434 11
14 2 -8 1.87108 2.13817 12
-14 0 -8 15.6648 4.43726 10
0 -14 -8 28.8069 2.27381 6
14 0 -8 27.1219 4.87158 12
0 14 -8 30.3244 5.05747 10
0 14 -8 30.5664 2.90208 11
0 14 -8 26.3874 2.12060 6
14 0 -8 25.7843 1.88219 4
14 0 -8 31.3295 3.51371 11
14 0 -8 29.6412 2.30720 6
14 -2 -8 36.2165 4.06188 11
14 -2 -8 32.9365 2.48427 6
2 14 -8 34.4657 3.03752 11
2 14 -8 31.0923 2.33792 6
14 -2 -8 31.2029 5.34702 12
14 -2 -8 30.7108 2.11745 4
-14 2 -8 20.7277 5.03122 10
2 14 8 30.5625 2.89886 7
-14 4 -8 54.6488 10.9607 10
14 -4 -8 54.5453 3.85515 6
14 -4 -8 61.5209 5.35217 11
14 -4 -8 62.8680 7.07950 12
14 -4 -8 55.7362 3.60257 4
4 14 -8 57.5527 4.12437 6
4 14 -8 72.5535 6.23802 10
-4 -14 -8 51.6941 3.86745 6
4 14 8 58.9389 4.21867 7
14 -6 -8 77.6295 4.96098 6
6 14 -8 69.3828 4.78155 6
-14 6 -8 73.6773 8.43374 10
14 -6 -8 74.8048 7.44914 11
6 14 -8 83.1208 5.53150 11
14 -6 -8 77.4546 9.32208 12
5 -15 -8 10.5553 3.15918 11
-5 15 -8 15.3791 3.70190 10
15 5 -8 16.0010 2.15301 11
5 -15 -8 12.5787 1.55600 6
15 5 -8 10.9930 2.77215 12
15 5 8 8.99828 1.52506 7
15 3 -8 101.602 9.56778 12
3 -15 -8 120.712 7.36305 6
15 3 -8 114.997 8.14500 11
15 1 -8 43.4177 5.43494 11
1 -15 -8 34.9448 2.74552 6
-1 15 -8 38.5778 2.66921 6
-15 -1 -8 30.8579 6.18358 10
15 1 -8 35.8278 2.46645 4
15 -1 -8 25.2234 5.45037 12
1 15 -8 23.6997 3.94501 10
-1 -15 -8 19.2060 1.66351 6
1 15 -8 16.7871 1.66647 6
15 -1 -8 12.9600 1.37264 4
-15 1 -8 18.4717 4.83010 10
1 15 8 15.9945 2.75103 7
-15 3 -8 11.8083 3.98202 10
3 15 -8 10.8717 1.21765 6
15 -3 -8 18.2113 5.57765 12
3 15 -8 11.6845 2.52490 10
15 -3 -8 14.0954 1.19124 4
15 -3 -8 9.24123 3.02261 11
-3 -15 -8 13.3465 1.97234 6
3 15 8 9.62200 1.64432 7
15 -5 -8 24.0182 1.65635 4
5 15 -8 14.8588 3.03824 10
5 15 -8 26.7724 2.47930 11
15 -5 -8 20.6299 4.21465 12
-15 5 -8 34.7245 5.69316 10
15 -5 -8 24.9872 3.28630 11
5 15 8 22.7424 2.35209 7
0 -1 -9 18.8955 1.98460 6
0 1 -9 26.2417 6.16938 10
0 -1 -9 23.4477 2.78415 11
0 1 -9 26.2711 2.75650 11
0 1 -9 22.2612 2.00426 6
-1 0 -9 20.9046 1.96999 6
-1 0 -9 26.5461 2.76904 11
1 0 -9 26.2094 5.72017 10
1 0 -9 27.9988 2.93419 11
1 0 -9 20.8704 2.01944 6
-2 -1 -9 126.976 8.54071 11
2 1 -9 131.152 8.83764 11
2 1 -9 110.741 12.3991 10
2 1 -9 126.184 7.79718 6
1 -2 -9 120.079 7.77454 6
-2 -1 -9 123.825 7.77437 6
-1 2 -9 132.955 8.65967 11
-1 2 -9 116.208 12.3372 10
-1 2 -9 117.171 7.77006 6
1 -2 -9 132.730 8.78354 11
-2 1 -9 76.4881 9.90724 10
1 2 -9 83.9179 5.71969 6
-2 1 -9 84.6338 5.70209 6
1 2 -9 86.3162 10.1897 10
1 2 -9 93.7556 6.68106 11
2 -1 -9 95.8966 6.78844 11
-2 1 -9 90.1003 6.48214 11
2 -1 -9 90.7066 5.76870 6
-1 -2 -9 84.8598 5.68691 6
-1 -2 -9 101.877 6.66421 11
-2 3 -9 105.307 7.02859 11
-3 -2 -9 97.8482 6.20932 6
-2 3 -9 94.5749 10.6835 10
3 2 -9 114.589 14.0759 10
3 2 -9 94.4635 6.22496 6
2 -3 -9 95.9410 6.23960 6
2 -3 -9 102.404 7.20469 11
3 2 -9 97.6678 7.20534 11
-2 3 -9 91.4416 6.17259 6
0 3 -9 94.4874 6.10518 6
-3 0 -9 92.9143 6.08011 6
0 3 -9 97.0277 6.95421 11
-3 0 -9 99.3996 6.97334 11
0 -3 -9 101.437 7.05623 11
0 -3 -9 90.9868 6.09194 6
3 0 -9 100.808 7.16821 11
0 3 -9 88.1960 10.4113 10
3 0 -9 94.5471 6.10689 6
-2 -3 -9 76.2352 5.09417 6
2 3 -9 74.4973 5.10739 6
2 3 -9 89.9766 6.15652 11
-3 2 -9 82.9093 5.85995 11
-3 2 -9 71.3042 9.40925 10
3 -2 -9 76.2860 5.12436 6
-3 2 -9 76.7148 5.08970 6
3 -2 -9 82.7854 6.10105 11
2 3 -9 73.1309 14.5534 10
-4 -3 -9 81.5826 5.22549 6
-3 4 -9 77.6310 5.48382 11
4 3 -9 74.2294 8.70329 10
3 -4 -9 68.9116 4.69431 6
4 3 -9 67.3026 4.69276 6
-3 4 -9 67.7170 4.65186 6
-4 -3 -9 74.2474 5.29184 11
4 3 -9 71.1995 5.62745 11
-3 4 -9 61.3220 8.60063 10
3 -4 -9 68.7888 6.00727 11
-1 4 -9 61.3790 4.59478 11
-1 4 -9 49.1315 7.85419 10
4 1 -9 54.6177 3.76506 6
1 -4 -9 54.3105 5.03380 11
-4 -1 -9 49.2469 4.82137 11
1 -4 -9 54.9802 3.76877 6
-1 4 -9 53.1889 3.73131 6
4 1 -9 61.6826 7.88405 10
-4 -1 -9 52.1621 3.70647 6
4 1 -9 59.7344 4.80577 11
-4 1 -9 85.4733 5.61972 6
1 4 -9 85.8112 5.65139 6
4 -1 -9 91.3952 6.69520 11
-4 1 -9 86.5886 10.1657 10
-1 -4 -9 83.9917 5.63588 6
4 -1 -9 94.8882 10.0292 10
4 -1 -9 87.9062 5.69140 6
1 4 -9 85.8573 10.5436 10
1 4 -9 95.5449 6.58162 11
3 4 -9 113.129 11.2963 10
3 4 -9 119.964 8.23748 11
-3 -4 -9 121.410 8.01217 11
3 4 -9 115.417 7.35936 6
-4 3 -9 131.789 12.3058 10
-3 -4 -9 110.078 7.38137 6
4 -3 -9 118.581 7.38044 6
4 -3 -9 123.642 8.45058 11
-4 3 -9 111.685 7.31974 6
4 -5 -9 68.1085 6.53807 11
-4 5 -9 60.9728 5.62094 11
-5 -4 -9 68.1024 5.60817 11
5 4 -9 75.2155 4.89618 6
4 -5 -9 71.4428 4.67619 6
-4 5 -9 67.9570 8.95815 10
5 4 -9 66.4340 8.33758 10
-5 -4 -9 66.3043 4.59493 6
5 4 -9 77.6682 5.68196 11
-4 5 -9 80.2834 5.10183 6
-2 5 -9 52.4711 3.68639 6
-5 -2 -9 52.5676 3.83408 6
-2 5 -9 52.4435 7.61916 10
2 -5 -9 56.8547 3.75972 6
5 2 -9 52.3309 3.73007 6
-2 5 -9 63.5929 4.57035 11
5 2 -9 61.3394 4.76014 11
5 2 -9 48.5053 7.73775 10
2 -5 -9 45.5072 4.83865 11
-5 -2 -9 56.1365 4.27767 11
0 -5 -9 60.6573 4.16236 6
5 0 -9 66.1835 5.18036 11
5 0 -9 48.1231 7.99576 10
0 5 -9 76.8643 11.2681 10
0 5 -9 58.1085 4.14573 6
5 0 -9 61.0667 4.16331 6
-5 0 -9 64.3905 4.84403 11
0 -5 -9 60.6431 5.21020 11
0 5 -9 68.7514 5.02304 11
5 -2 -9 227.494 14.0547 11
5 -2 -9 200.941 16.7122 10
2 5 -9 195.558 12.8341 6
2 5 -9 237.154 18.6134 10
-5 2 -9 219.110 14.5702 11
-2 -5 -9 219.719 12.9901 6
-2 -5 -9 205.236 13.4468 11
2 5 -9 214.189 13.7148 11
5 -2 -9 204.364 12.8740 6
-5 2 -9 205.707 17.4850 10
4 5 -9 44.8639 3.13759 6
4 5 -9 39.2630 6.40219 10
4 5 -9 48.6116 3.86170 11
-5 4 -9 36.1586 6.89951 10
5 -4 -9 40.0157 3.00626 6
-5 4 -9 36.7769 3.16482 6
-5 4 -9 39.0695 4.35774 11
-4 -5 -9 36.8557 3.63600 11
-4 -5 -9 39.2975 2.88005 6
-5 6 -9 51.9715 9.91895 10
-5 6 -9 44.6601 3.44944 6
6 5 -9 50.9180 5.81074 11
5 -6 -9 58.4723 4.61752 11
5 -6 -9 53.0707 3.60877 6
6 5 -9 47.3558 3.50185 6
-5 6 -9 58.3574 4.15565 11
-3 6 -9 88.5238 7.87342 11
-6 -3 -9 87.7871 5.73969 6
3 -6 -9 95.2489 6.78215 11
-3 6 -9 91.0018 12.8689 10
-6 -1 -9 69.5396 4.92375 11
-1 6 -9 68.7195 5.12575 11
-6 -1 -9 64.3757 4.34064 6
1 -6 -9 62.6576 4.42220 6
6 1 -9 76.5050 5.46582 11
6 1 -9 61.9720 11.2901 10
-1 6 -9 62.1215 12.0951 10
-1 6 -9 64.0521 4.36377 6
1 -6 -9 71.0366 5.21757 11
6 1 -9 58.8948 4.41847 6
6 -1 -9 168.201 11.3354 11
1 6 -9 169.699 10.2194 6
-6 1 -9 150.243 10.1640 6
-1 -6 -9 164.633 10.9401 11
1 6 -9 185.933 11.1139 11
6 -1 -9 159.809 14.3525 10
-6 1 -9 167.031 14.8186 10
6 -1 -9 172.522 10.3055 6
-6 1 -9 177.164 10.8504 11
1 6 -9 143.068 14.2318 10
-3 -6 -9 63.7106 5.23231 11
3 6 -9 69.8659 8.30919 10
-6 3 -9 59.8452 8.61259 10
-6 3 -9 61.4672 4.47066 6
6 -3 -9 70.8036 6.73590 11
3 6 -9 81.5310 4.99963 6
-6 3 -9 71.1246 5.14177 11
6 -3 -9 57.3250 9.24334 10
6 -3 -9 79.8584 4.80465 6
-3 -6 -9 62.4736 4.51352 6
3 6 -9 74.1661 5.52359 11
5 6 -9 14.1202 3.01696 11
6 -5 -9 16.0721 1.67486 6
5 6 -9 11.6981 5.47782 10
-6 5 -9 14.7285 6.72671 10
-5 -6 -9 18.7502 2.20602 6
5 6 -9 14.0338 1.53892 6
6 -5 -9 17.1365 2.67024 11
-6 5 -9 14.5245 1.52184 6
-6 5 -9 15.1165 2.01519 11
4 -7 -9 75.8309 5.63437 11
-4 7 -9 61.3505 4.51009 6
7 4 -9 67.9072 4.56826 6
4 -7 -9 72.5121 4.69241 6
-4 7 -9 76.5060 8.81548 10
-4 7 -9 73.9341 5.25521 11
-7 -2 -9 90.5549 5.94329 6
2 -7 -9 98.1247 6.13347 6
0 -7 -9 119.878 8.00136 11
0 7 -9 118.708 11.2254 10
-7 0 -9 121.746 7.74648 11
0 7 -9 111.344 7.32090 6
0 7 -9 144.348 8.55514 11
7 0 -9 99.7924 7.29785 6
-7 0 -9 108.742 7.18944 6
2 7 -9 110.763 8.44530 11
-2 -7 -9 103.597 6.76210 6
-7 2 -9 120.259 13.3799 10
-7 2 -9 117.193 7.36349 11
-7 2 -9 95.4162 6.68694 6
2 7 -9 103.396 10.1044 10
7 -2 -9 124.725 7.08826 6
7 -2 -9 80.4485 9.23669 11
-2 -7 -9 116.595 8.20002 11
7 -4 -9 19.4782 1.83748 6
-7 4 -9 17.1233 1.67825 6
4 7 -9 25.5880 3.26848 11
-4 -7 -9 17.5991 1.74928 6
4 7 -9 18.5527 1.68117 6
7 -4 -9 21.1509 2.84139 11
4 7 -9 14.4559 4.05036 10
-7 4 -9 32.4416 9.14180 10
3 -8 -9 70.8375 4.76876 6
-3 8 -9 77.2433 5.37827 11
3 -8 -9 73.4361 5.52142 11
8 3 -9 72.0457 4.73085 6
-3 8 -9 79.5216 8.39780 10
8 3 -9 78.0016 5.71414 11
-3 8 -9 65.3032 4.65991 6
1 -8 -9 131.653 7.99765 6
-1 8 -9 122.941 7.98442 6
-1 8 -9 122.557 11.5614 10
1 -8 -9 131.676 8.71527 11
8 1 -9 130.853 7.98933 6
8 -1 -9 64.3264 4.22729 6
-8 1 -9 61.1501 4.30038 6
8 -1 -9 70.4284 6.14202 11
1 8 -9 63.5169 7.65128 10
-1 -8 -9 61.1294 4.18027 6
1 8 -9 60.1333 4.22883 6
1 8 -9 80.0076 5.62786 11
-1 -8 -9 52.6787 5.65563 11
8 -3 -9 106.721 6.29822 6
3 8 -9 94.9808 6.20016 6
-8 3 -9 98.7882 10.6151 10
3 8 -9 99.2659 9.19843 10
-8 3 -9 84.9268 6.15986 6
-3 -8 -9 95.1559 6.24897 6
3 8 -9 105.118 7.02469 11
8 -3 -9 111.804 7.51144 11
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 0.9705
_exptl_absorpt_correction_T_min 0.6566
_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 1.34138 23.777 23.797 7.314 90.037 89.944 89.968
)
;
_shelx_hkl_checksum 48401
_shelx_res_file
;
iHOFII.res created by SHELXL-2014/7
TITL iHOFII.res in I4/m
REM Old TITL iHOFII in I4/m
REM SHELXT solution in I4/m
REM R1 0.458, Rweak 0.083, Alpha 0.117, Orientation as input
REM Formula found by SHELXT: C60 N16 O23 Br5
CELL 1.34138 23.8054 23.8054 7.3222 90 90 90
ZERR 1 0.0012 0.0012 0.0004 0 0 0
LATT 2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SFAC C H Br N Sb
DISP Br -0.9502 1.041 8189.1181
DISP C 0.0148 0.007 57.7277
DISP H -0 0 0.6481
DISP N 0.0253 0.0136 110.4733
DISP Sb 0.0887 4.4824 35466.5823
UNIT 112 80 19.9 24 4
L.S. 10 0 0
PLAN 6
SIZE 0.02 0.03 0.08
TEMP -123.15
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
OMIT 3 5 2
OMIT 0 2 0
OMIT 1 1 0
OMIT 3 7 2
OMIT 3 9 2
OMIT 1 5 2
OMIT 5 5 2
OMIT 0 1 1
OMIT -1 7 0
OMIT 2 4 0
OMIT 1 4 1
OMIT -1 5 0
OMIT 0 9 1
OMIT 5 9 0
OMIT -1 6 3
OMIT 3 7 0
OMIT 0 4 2
OMIT -4 12 0
OMIT 3 3 0
OMIT 2 2 2
OMIT -1 9 0
REM
REM
REM
WGHT 0.132000 37.368999
FVAR 0.18456
N1 4 0.483478 0.342770 0.500000 10.50000 0.02509 0.03395 =
0.03215 0.00000 0.00000 -0.00310
N2 4 0.668520 0.219961 0.500000 10.50000 0.05321 0.06009 =
0.05988 0.00000 0.00000 0.02289
N3 4 0.240492 0.146661 0.500000 10.50000 0.06937 0.05364 =
0.06142 0.00000 0.00000 -0.02764
C1 1 0.507315 0.329663 0.658697 11.00000 0.03167 0.04761 =
0.02819 -0.00576 -0.00210 0.00286
AFIX 43
H1 2 0.490258 0.341366 0.769648 11.00000 -1.20000
AFIX 0
C2 1 0.556841 0.299070 0.663502 11.00000 0.03522 0.05343 =
0.02970 -0.00236 -0.00408 0.00354
AFIX 43
H2 2 0.574040 0.289345 0.776228 11.00000 -1.20000
AFIX 0
C3 1 0.580203 0.283297 0.500000 10.50000 0.02868 0.03252 =
0.03716 0.00000 0.00000 0.00368
C4 1 0.630798 0.248577 0.500000 10.50000 0.03690 0.04489 =
0.04250 0.00000 0.00000 0.01010
C5 1 0.426194 0.367746 0.500000 10.50000 0.02535 0.03330 =
0.03542 0.00000 0.00000 0.00134
AFIX 23
H5A 2 0.421022 0.391521 0.390350 10.50000 -1.20000
H5B 2 0.421022 0.391521 0.609650 10.50000 -1.20000
AFIX 0
C6 1 0.383924 0.320626 0.500000 10.50000 0.02584 0.03195 =
0.03477 0.00000 0.00000 -0.00157
C7 1 0.365816 0.298018 0.335861 11.00000 0.03842 0.04126 =
0.02879 0.00032 0.00340 -0.00705
AFIX 43
H7 2 0.378243 0.313774 0.223714 11.00000 -1.20000
AFIX 0
C8 1 0.329395 0.252193 0.335137 11.00000 0.04139 0.04288 =
0.03631 -0.00462 -0.00039 -0.01123
AFIX 43
H8 2 0.316696 0.236564 0.223124 11.00000 -1.20000
AFIX 0
C9 1 0.312030 0.229828 0.500000 10.50000 0.03875 0.03432 =
0.03755 0.00000 0.00000 -0.00314
C10 1 0.272987 0.183492 0.500000 10.50000 0.05332 0.04594 =
0.03743 0.00000 0.00000 -0.01505
SB1 5 0.479992 0.117005 0.248842 10.12500 0.02319 0.02019 =
0.02986 -0.00913 -0.00562 0.00046
BR1 3 0.468590 0.185762 0.500000 10.12500 0.05034 0.02316 =
0.03962 0.00000 0.00000 0.00165
BR2 3 0.463975 0.211970 0.000000 10.12500 0.05162 0.05358 =
0.02025 0.00000 0.00000 0.01449
BR3 3 0.498616 0.032535 0.500000 10.12500 0.06986 0.02734 =
0.05967 0.00000 0.00000 0.00231
BR4 3 0.593391 0.132027 0.217614 10.12500 0.03401 0.08915 =
0.08032 0.01787 0.01639 0.00921
BR4A 3 0.367755 0.081909 0.256623 10.12500 0.04743 0.11173 =
0.17977 0.01247 -0.04548 -0.02558
SB2 5 0.500000 0.500000 0.057407 10.12500 0.02349 0.02349 =
0.01595 0.00000 0.00000 0.00000
PART 1
BR5 3 0.415930 0.418120 0.000000 10.45000 0.02323 0.02529 =
0.05550 0.00000 0.00000 -0.00531
BR6 3 0.500000 0.500000 -0.292228 10.11250 0.03015 0.03015 =
0.01134 0.00000 0.00000 0.00000
PART 0
BR7 3 0.500000 0.500000 0.500000 10.05625 0.02777 0.02777 =
0.02222 0.00000 0.00000 0.00000
HKLF 4
REM iHOFII.res in I4/m
REM R1 = 0.0730 for 2327 Fo > 4sig(Fo) and 0.0745 for all 2447 data
REM 150 parameters refined using 0 restraints
END
WGHT 0.1320 37.3670
REM Highest difference peak 2.403, deepest hole -1.753, 1-sigma level 0.192
Q1 1 0.4612 0.2407 0.0000 10.50000 0.05 2.40
Q2 1 0.4842 0.1821 0.5000 10.50000 0.05 1.47
Q3 1 0.5323 0.1382 0.5000 10.50000 0.05 1.19
Q4 1 0.4258 0.1206 0.5000 10.50000 0.05 1.11
Q5 1 0.4844 0.0254 0.5000 10.50000 0.05 0.88
Q6 1 0.4030 0.1368 0.0000 10.50000 0.05 0.87
;
_shelx_res_checksum 42426
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
N N1 0.4835(2) 0.3428(3) 0.5000 0.0304(12) Uani d 1 . .
N N2 0.6685(4) 0.2200(4) 0.5000 0.058(2) Uani d 1 . .
N N3 0.2405(4) 0.1467(4) 0.5000 0.061(2) Uani d 1 . .
C C1 0.5073(2) 0.3297(2) 0.6587(7) 0.0358(11) Uani d 1 . .
H H1 0.4903 0.3414 0.7696 0.043 Uiso calc 1 . .
C C2 0.5568(2) 0.2991(3) 0.6635(8) 0.0394(12) Uani d 1 . .
H H2 0.5740 0.2893 0.7762 0.047 Uiso calc 1 . .
C C3 0.5802(3) 0.2833(3) 0.5000 0.0328(15) Uani d 1 . .
C C4 0.6308(3) 0.2486(4) 0.5000 0.0414(18) Uani d 1 . .
C C5 0.4262(3) 0.3677(3) 0.5000 0.0314(14) Uani d 1 . .
H H5A 0.4210 0.3915 0.3903 0.038 Uiso calc 0.5 . .
H H5B 0.4210 0.3915 0.6097 0.038 Uiso calc 0.5 . .
C C6 0.3839(3) 0.3206(3) 0.5000 0.0309(14) Uani d 1 . .
C C7 0.3658(2) 0.2980(2) 0.3359(7) 0.0362(11) Uani d 1 . .
H H7 0.3782 0.3138 0.2237 0.043 Uiso calc 1 . .
C C8 0.3294(2) 0.2522(2) 0.3351(8) 0.0402(12) Uani d 1 . .
H H8 0.3167 0.2366 0.2231 0.048 Uiso calc 1 . .
C C9 0.3120(3) 0.2298(3) 0.5000 0.0369(16) Uani d 1 . .
C C10 0.2730(4) 0.1835(4) 0.5000 0.046(2) Uani d 1 . .
Sb Sb1 0.47999(9) 0.11701(9) 0.2488(3) 0.0244(5) Uani d 0.125 . .
Br Br1 0.46859(15) 0.18576(12) 0.5000 0.0377(7) Uani d 0.25 . .
Br Br2 0.46397(16) 0.21197(16) 0.0000 0.0418(8) Uani d 0.25 . .
Br Br3 0.4986(2) 0.03254(14) 0.5000 0.0523(9) Uani d 0.25 . .
Br Br4 0.5934(5) 0.1320(6) 0.218(2) 0.068(3) Uani d 0.125 . .
Br Br4A 0.3678(5) 0.0819(8) 0.257(3) 0.113(7) Uani d 0.125 . .
Sb Sb2 0.5000 0.5000 0.05741(14) 0.0210(3) Uani d 0.5 . .
Br Br5 0.41593(3) 0.41812(3) 0.0000 0.0347(3) Uani d 0.9 A 1
Br Br6 0.5000 0.5000 -0.2922(2) 0.0239(4) Uani d 0.45 A 1
Br Br7 0.5000 0.5000 0.5000 0.0259(6) Uani d 0.45 . .
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
N1 0.025(3) 0.034(3) 0.032(3) -0.003(2) 0.000 0.000
N2 0.053(5) 0.060(5) 0.060(5) 0.023(4) 0.000 0.000
N3 0.069(6) 0.054(5) 0.061(5) -0.028(4) 0.000 0.000
C1 0.032(2) 0.048(3) 0.028(2) 0.003(2) -0.002(2) -0.006(2)
C2 0.035(3) 0.053(3) 0.030(3) 0.004(2) -0.004(2) -0.002(2)
C3 0.029(3) 0.033(3) 0.037(4) 0.004(3) 0.000 0.000
C4 0.037(4) 0.045(4) 0.042(4) 0.010(3) 0.000 0.000
C5 0.025(3) 0.033(3) 0.035(4) 0.001(3) 0.000 0.000
C6 0.026(3) 0.032(3) 0.035(4) -0.002(3) 0.000 0.000
C7 0.038(3) 0.041(3) 0.029(3) -0.007(2) 0.003(2) 0.000(2)
C8 0.041(3) 0.043(3) 0.036(3) -0.011(2) 0.000(2) -0.005(2)
C9 0.039(4) 0.034(4) 0.038(4) -0.003(3) 0.000 0.000
C10 0.053(5) 0.046(5) 0.037(4) -0.015(4) 0.000 0.000
Sb1 0.0232(10) 0.0202(10) 0.0299(12) 0.0005(8) -0.0056(9) -0.0091(8)
Br1 0.0503(18) 0.0232(13) 0.0396(17) 0.0016(12) 0.000 0.000
Br2 0.0516(19) 0.0536(19) 0.0202(13) 0.0145(15) 0.000 0.000
Br3 0.070(3) 0.0273(17) 0.060(2) 0.0023(16) 0.000 0.000
Br4 0.034(3) 0.089(8) 0.080(6) 0.009(3) 0.016(3) 0.018(5)
Br4A 0.047(6) 0.112(12) 0.180(17) -0.026(6) -0.045(8) 0.012(10)
Sb2 0.0235(4) 0.0235(4) 0.0159(5) 0.000 0.000 0.000
Br5 0.0232(4) 0.0253(4) 0.0555(6) -0.0053(3) 0.000 0.000
Br6 0.0301(6) 0.0301(6) 0.0113(9) 0.000 0.000 0.000
Br7 0.0278(9) 0.0278(9) 0.0222(14) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4824 '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
C1 N1 C1 10_556 . 121.7(6) ?
C1 N1 C5 10_556 . 119.0(3) ?
C1 N1 C5 . . 119.0(3) ?
N1 C1 H1 . . 119.7 ?
N1 C1 C2 . . 120.5(5) ?
C2 C1 H1 . . 119.7 ?
C1 C2 H2 . . 121.1 ?
C3 C2 C1 . . 117.8(5) ?
C3 C2 H2 . . 121.1 ?
C2 C3 C2 . 10_556 121.5(7) ?
C2 C3 C4 10_556 . 119.3(4) ?
C2 C3 C4 . . 119.3(4) ?
N2 C4 C3 . . 177.3(10) ?
N1 C5 H5A . . 110.0 ?
N1 C5 H5B . . 110.0 ?
N1 C5 C6 . . 108.3(6) ?
H5A C5 H5B . . 108.4 ?
C6 C5 H5A . . 110.0 ?
C6 C5 H5B . . 110.0 ?
C7 C6 C5 10_556 . 119.8(3) ?
C7 C6 C5 . . 119.8(3) ?
C7 C6 C7 10_556 . 120.3(7) ?
C6 C7 H7 . . 120.0 ?
C6 C7 C8 . . 120.1(5) ?
C8 C7 H7 . . 120.0 ?
C7 C8 H8 . . 120.5 ?
C9 C8 C7 . . 119.0(5) ?
C9 C8 H8 . . 120.5 ?
C8 C9 C8 10_556 . 121.6(7) ?
C8 C9 C10 . . 119.2(4) ?
C8 C9 C10 10_556 . 119.2(4) ?
N3 C10 C9 . . 178.7(11) ?
Br1 Sb1 Br2 . . 86.42(9) ?
Br1 Sb1 Br3 . . 90.25(10) ?
Br1 Sb1 Br4 . . 94.8(3) ?
Br1 Sb1 Br4 . 16_545 87.8(3) ?
Br1 Sb1 Br4A . . 94.4(4) ?
Br3 Sb1 Br2 . . 176.05(12) ?
Br3 Sb1 Br4A . . 85.5(4) ?
Br4 Sb1 Br2 . . 88.6(3) ?
Br4 Sb1 Br2 16_545 . 95.0(3) ?
Br4 Sb1 Br3 . . 89.6(3) ?
Br4 Sb1 Br3 16_545 . 87.0(3) ?
Br4 Sb1 Br4 . 16_545 175.6(4) ?
Br4 Sb1 Br4A . . 169.5(5) ?
Br4 Sb1 Br4A 16_545 . 6.8(5) ?
Br4A Sb1 Br1 15 . 91.3(4) ?
Br4A Sb1 Br2 . . 96.8(4) ?
Br4A Sb1 Br2 15 . 90.3(5) ?
Br4A Sb1 Br3 15 . 87.7(5) ?
Br4A Sb1 Br4 15 16_545 174.6(7) ?
Br4A Sb1 Br4 15 . 4.0(7) ?
Br4A Sb1 Br4A 15 . 171.1(5) ?
Sb1 Br1 Sb1 10_556 . 95.89(15) ?
Sb1 Br2 Sb1 10 . 76.95(12) ?
Sb1 Br3 Sb1 . 10_556 83.54(13) ?
Br3 Br3 Sb1 9_656 10_556 137.27(10) ?
Br3 Br3 Sb1 9_656 . 137.27(10) ?
Sb1 Br4 Sb1 . 15 93.9(4) ?
Br4A Br4 Sb1 15 . 31(6) ?
Br4A Br4 Sb1 15 15 98(5) ?
Sb1 Br4A Sb1 16_545 . 98.8(5) ?
Br4 Br4A Sb1 16_545 . 76(5) ?
Br4 Br4A Sb1 16_545 16_545 145(6) ?
Sb2 Sb2 Br5 9_665 11_565 81.44(2) ?
Sb2 Sb2 Br5 9_665 3_655 81.44(2) ?
Sb2 Sb2 Br5 9_665 . 81.44(2) ?
Sb2 Sb2 Br5 9_665 9_665 81.44(2) ?
Sb2 Sb2 Br6 9_665 9_665 180.0 ?
Sb2 Sb2 Br6 9_665 . 0.0000(10) ?
Br5 Sb2 Br5 11_565 . 88.731(6) ?
Br5 Sb2 Br5 9_665 3_655 88.731(6) ?
Br5 Sb2 Br5 9_665 11_565 88.731(6) ?
Br5 Sb2 Br5 3_655 . 88.732(6) ?
Br5 Sb2 Br5 9_665 . 162.89(4) ?
Br5 Sb2 Br5 11_565 3_655 162.89(4) ?
Br6 Sb2 Br5 . 3_655 81.44(2) ?
Br6 Sb2 Br5 9_665 . 98.56(2) ?
Br6 Sb2 Br5 . 11_565 81.44(2) ?
Br6 Sb2 Br5 9_665 3_655 98.56(2) ?
Br6 Sb2 Br5 . . 81.44(2) ?
Br6 Sb2 Br5 9_665 11_565 98.56(2) ?
Br6 Sb2 Br5 . 9_665 81.44(2) ?
Br6 Sb2 Br5 9_665 9_665 98.56(2) ?
Br6 Sb2 Br6 9_665 . 180.0 ?
Sb2 Br5 Sb2 . 9_665 17.11(4) ?
Sb2 Br6 Sb2 9_665 . 0.0 ?
Br7 Br6 Sb2 1_554 . 180.0 ?
Br7 Br6 Sb2 1_554 9_665 180.0 ?
Br6 Br7 Br6 9_665 1_556 180.0 ?
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
N1 C1 10_556 1.330(6) ?
N1 C1 . 1.330(6) ?
N1 C5 . 1.488(9) ?
N2 C4 . 1.127(11) ?
N3 C10 . 1.169(12) ?
C1 H1 . 0.9500 ?
C1 C2 . 1.386(8) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.372(7) ?
C3 C2 10_556 1.372(7) ?
C3 C4 . 1.461(10) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.507(10) ?
C6 C7 . 1.386(6) ?
C6 C7 10_556 1.386(6) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.394(7) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.383(7) ?
C9 C8 10_556 1.383(7) ?
C9 C10 . 1.442(11) ?
Sb1 Br1 . 2.477(3) ?
Sb1 Br2 . 2.928(4) ?
Sb1 Br3 . 2.761(3) ?
Sb1 Br4 16_545 2.736(15) ?
Sb1 Br4 . 2.733(11) ?
Sb1 Br4A 15 2.453(19) ?
Sb1 Br4A . 2.800(14) ?
Br1 Sb1 10_556 2.477(3) ?
Br2 Sb1 10 2.928(4) ?
Br3 Sb1 10_556 2.761(3) ?
Br3 Br3 9_656 1.550(7) ?
Br4 Sb1 15 2.736(15) ?
Br4 Br4A 15 0.33(3) ?
Br4A Sb1 16_545 2.454(19) ?
Br4A Br4 16_545 0.33(3) ?
Sb2 Sb2 9_665 0.841(2) ?
Sb2 Br5 11_565 2.8251(8) ?
Sb2 Br5 . 2.8251(8) ?
Sb2 Br5 9_665 2.8251(8) ?
Sb2 Br5 3_655 2.8251(8) ?
Sb2 Br6 . 2.560(2) ?
Sb2 Br6 9_665 1.719(2) ?
Br5 Sb2 9_665 2.8251(8) ?
Br6 Sb2 9_665 1.719(2) ?
Br6 Br7 1_554 1.5213(18) ?
Br7 Br6 9_665 1.5214(18) ?
Br7 Br6 1_556 1.5214(18) ?
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
C1 H1 Br5 1_556 0.95 3.05 3.924(4) 153.3 yes
C2 H2 N3 8_555 0.95 2.49 3.397(7) 160.0 yes
C5 H5A Br5 . 0.99 2.93 3.8568(19) 156.7 yes
C5 H5A Br6 2_665 0.99 3.27 3.910(5) 123.7 yes
C5 H5B Br5 ??? 0.99 2.93 3.8568(19) 156.7 yes
C5 H5B Br6 ??? 0.99 3.27 3.910(5) 123.7 yes
C7 H7 Br5 . 0.95 3.11 3.960(4) 149.3 yes
C8 H8 N2 7_544 0.95 2.46 3.371(6) 160.6 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 C1 C2 C3 . . . . 0.4(9) ?
N1 C5 C6 C7 . . . 10_556 88.2(6) ?
N1 C5 C6 C7 . . . . -88.2(6) ?
C1 N1 C1 C2 10_556 . . . -3.4(11) ?
C1 N1 C5 C6 10_556 . . . 87.1(5) ?
C1 N1 C5 C6 . . . . -87.1(5) ?
C1 C2 C3 C2 . . . 10_556 2.6(12) ?
C1 C2 C3 C4 . . . . -176.9(7) ?
C5 N1 C1 C2 . . . . 170.6(6) ?
C5 C6 C7 C8 . . . . 176.1(6) ?
C6 C7 C8 C9 . . . . -0.2(10) ?
C7 C6 C7 C8 10_556 . . . -0.2(11) ?
C7 C8 C9 C8 . . . 10_556 0.7(12) ?
C7 C8 C9 C10 . . . . 178.1(7) ?
_cod_database_fobs_code 2312554