#------------------------------------------------------------------------------
#$Date: 2023-12-07 12:52:08 +0100 (Thu, 07 Dec 2023) $
#$Revision: 288151 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022921.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_2022921
loop_
_publ_author_name
'Näther, Christian'
'Müller-Meinhard, Asmus'
'Jess, Inke'
_publ_section_title
;
Synthesis, crystal structure and thermal properties of
poly[[μ-1,2-bis-(pyridin-4-yl)ethene-κ2N:N'-μ-bromido-copper(I)]
1,2-bis-(pyridin-4-yl)ethene 0.25-solvate].
;
_journal_coeditor_code HB8078
_journal_issue 'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 1028
_journal_page_last 1032
_journal_paper_doi 10.1107/S205698902300885X
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Cu Br (C12 H10 N2)], 0.25C12 H10 N2'
_chemical_formula_moiety 'C12 H10 Br Cu N2, 0.25(C12 H10 N2)'
_chemical_formula_sum 'C15 H12.5 Br Cu N2.5'
_chemical_formula_weight 370.72
_chemical_name_systematic
'Poly[[\m-1,2-bis(pyridin-4-yl)ethene-\k^2^N:N'-\m-bromido-copper(I)] 1,2-bis(pyridin-4-yl)ethene 0.25-solvate]'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha 72.143(2)
_cell_angle_beta 73.252(3)
_cell_angle_gamma 68.004(2)
_cell_formula_units_Z 2
_cell_length_a 7.7421(2)
_cell_length_b 10.1612(2)
_cell_length_c 10.1749(3)
_cell_measurement_reflns_used 12191
_cell_measurement_temperature 100.1(3)
_cell_measurement_theta_max 77.9110
_cell_measurement_theta_min 4.6700
_cell_volume 692.67(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.1(3)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0233
_diffrn_reflns_av_unetI/netI 0.0119
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 15373
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 80.060
_diffrn_reflns_theta_min 4.657
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 5.503
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.68550
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.780
_exptl_crystal_description block
_exptl_crystal_F_000 368
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.601
_refine_diff_density_min -0.619
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.085
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 217
_refine_ls_number_reflns 2913
_refine_ls_number_restraints 16
_refine_ls_restrained_S_all 1.085
_refine_ls_R_factor_all 0.0296
_refine_ls_R_factor_gt 0.0293
_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^)+(0.0325P)^2^+1.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0753
_refine_ls_wR_factor_ref 0.0755
_reflns_number_gt 2872
_reflns_number_total 2913
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8078sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022921.cif.'
_cod_original_cell_volume 692.68(4)
_cod_original_formula_sum 'C15 H12.5 Br Cu N2.50'
_cod_database_code 2022921
_cod_database_fobs_code 2022921
_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_hkl_file
;
0 0 -1 153497. 1536.13 7
0 0 -2 52979.2 611.818 5
0 0 -2 54251.2 622.923 9
0 0 -3 201436. 2155.85 8
0 0 -3 203007. 2111.51 5
0 0 -3 204537. 2128.56 9
0 0 -4 60282.9 797.842 5
0 0 -4 60475.6 841.352 8
0 0 4 58642.8 699.829 54
0 0 -5 3517.53 182.653 8
0 0 -5 3505.32 163.777 5
0 0 -6 1660.98 147.145 8
0 0 -6 1376.49 120.863 5
0 0 -7 571.872 110.555 8
0 0 -8 11845.6 237.068 48
0 0 -8 12748.1 254.199 20
0 0 -8 12628.6 254.779 21
0 0 -8 12503.5 259.147 19
0 0 -8 12402.5 252.660 18
0 0 -8 12311.0 243.789 15
0 0 -8 12892.7 246.050 36
0 0 -8 11971.7 241.306 34
0 0 -8 12408.5 246.357 30
0 0 -8 12536.6 248.527 45
0 0 -8 13439.2 268.609 40
0 0 -8 12399.8 253.834 43
0 0 -8 12654.4 251.793 42
0 0 -9 24436.8 375.286 48
0 0 -9 24149.2 389.082 21
0 0 -9 24863.7 392.501 20
0 0 -9 25249.4 385.597 15
0 0 -9 24219.0 382.111 30
0 0 -9 23457.4 379.353 34
0 0 -9 25117.3 380.067 36
0 0 -9 25287.6 397.553 43
0 0 -9 26248.0 397.020 42
0 0 -10 5026.87 131.645 36
0 0 -10 4989.22 135.772 42
0 1 -9 31014.2 451.137 48
0 1 -9 30175.8 451.707 20
0 1 -9 31079.7 454.882 15
0 1 -9 30383.2 420.195 36
0 1 -9 31919.8 470.840 41
0 1 -9 30662.0 433.818 42
0 1 -9 31551.1 457.902 45
0 1 -9 29734.8 443.499 43
0 1 -8 41796.2 575.605 48
0 1 -8 43118.4 597.539 21
0 1 -8 41912.1 583.973 18
0 1 -8 42414.9 582.130 20
0 1 -8 42989.6 589.026 30
0 1 -8 44226.6 600.014 37
0 1 -8 42134.1 550.402 36
0 1 -8 44550.4 586.810 28
0 1 -8 40165.7 563.415 34
0 1 -8 44657.3 605.587 40
0 1 -8 42847.6 580.706 45
0 1 -8 42287.9 563.710 42
0 1 -8 43007.3 579.760 43
0 1 -8 44601.5 597.197 41
0 1 -8 42006.1 577.646 15
0 1 -7 14034.8 446.774 8
0 -1 6 2758.87 159.524 65
0 1 -6 2580.70 178.057 8
0 1 -6 2581.78 86.2318 14
0 1 -5 9725.44 301.098 8
0 -1 5 9722.68 255.376 59
0 -1 5 9275.49 231.160 64
0 1 -4 1383.55 104.716 8
0 1 -4 1293.66 95.4495 9
0 1 -4 1223.53 100.681 5
0 -1 4 1247.95 75.2196 64
0 -1 4 1237.24 66.1468 68
0 -1 4 1349.53 87.3178 59
0 1 -3 13179.9 262.619 9
0 1 -3 13533.8 285.889 5
0 -1 3 12792.6 203.834 6
0 1 -3 12764.9 268.703 8
0 -1 3 12557.6 210.491 68
0 -1 3 13119.3 231.656 64
0 1 -2 42638.9 551.440 8
0 -1 2 43171.6 517.031 6
0 1 -2 45828.8 554.194 9
0 1 -2 46141.9 588.233 5
0 -1 2 43777.4 505.698 68
0 -1 2 44871.6 530.181 64
0 1 -1 37216.7 434.747 8
0 -1 1 38222.2 461.401 59
0 -1 1 38228.5 428.432 68
0 1 -1 38134.4 409.235 55
0 -1 0 105564. 1133.26 7
0 1 0 115451. 1135.13 62
0 -1 -1 3103.90 74.5577 8
0 1 1 2919.11 71.0074 57
0 -1 -2 85016.2 458.684 7
0 1 2 85051.7 387.151 58
0 1 2 84620.6 343.204 57
0 -1 -3 77514.1 929.424 8
0 -1 -3 77450.8 862.355 5
0 -1 -3 75211.8 832.958 4
0 1 3 74856.9 850.556 58
0 1 3 71885.5 793.220 69
0 1 3 73511.5 787.399 57
0 -1 -4 208194. 2306.05 8
0 -1 -4 214021. 2220.38 5
0 1 4 206270. 2190.70 58
0 1 4 200298. 2120.49 69
0 -1 -5 39689.1 610.183 5
0 1 5 40988.3 593.380 54
0 1 6 1141.84 106.101 63
0 1 6 1053.04 90.7332 58
0 -1 -6 1159.30 64.5833 11
0 -1 -6 1184.57 105.507 5
0 -1 -7 33654.2 654.261 5
0 -1 -7 37999.8 786.748 8
0 -1 -8 60665.2 748.123 15
0 -1 -8 59337.5 765.131 22
0 -1 -8 61136.5 775.138 19
0 -1 -8 61266.0 758.040 25
0 -1 -8 62866.7 768.006 18
0 -1 -8 62550.1 772.244 20
0 -1 -8 58343.5 730.949 48
0 -1 -8 61004.9 747.765 52
0 -1 -8 62126.0 783.346 49
0 -1 -8 62271.0 775.840 42
0 -1 -8 63090.2 781.821 40
0 -1 -8 65598.3 788.315 43
0 -1 -8 60249.3 758.458 34
0 -1 -8 61291.5 770.466 28
0 -1 -8 63066.1 771.711 36
0 -1 -8 65281.3 784.298 37
0 -1 -9 15203.7 287.371 20
0 -1 -9 14766.6 292.627 19
0 -1 -9 15015.5 299.289 49
0 -1 -9 15041.4 292.896 40
0 -1 -9 15235.9 291.590 42
0 -1 -9 15620.9 296.747 43
0 -1 -9 14858.3 279.148 34
0 -1 -9 16119.6 295.991 28
0 -1 -9 15497.2 287.011 36
0 -1 -10 1599.02 86.0672 42
0 -1 -10 1481.92 83.3674 36
0 -1 -10 1376.80 77.3004 34
0 2 -9 31204.7 453.910 15
0 2 -9 29510.1 435.467 20
0 2 -9 31274.5 452.168 48
0 2 -9 30021.3 444.746 45
0 2 -9 32272.0 465.040 41
0 2 -9 31357.0 461.265 37
0 2 -8 44265.1 606.423 15
0 2 -8 43575.2 596.911 20
0 2 -8 46002.0 610.433 18
0 2 -8 44817.6 608.644 48
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0 2 -8 42145.0 578.361 43
0 2 -8 44212.3 604.548 45
0 2 -8 45795.3 620.727 30
0 2 -8 44979.1 616.750 37
0 2 -7 35567.8 504.646 15
0 2 -7 34095.7 475.865 14
0 2 -7 34191.0 498.593 48
0 2 -7 36554.5 503.344 18
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0 2 -7 35553.4 519.358 21
0 2 -7 36073.7 512.096 37
0 2 -7 33029.3 477.683 28
0 2 -7 37162.1 517.730 30
0 2 -7 35051.3 498.097 45
0 2 -7 37158.9 511.386 41
0 2 -7 35161.2 508.438 40
0 -2 6 2387.05 167.919 65
0 2 -6 2041.09 154.452 8
0 2 -6 2095.68 84.1968 14
0 -2 5 93218.3 1242.21 59
0 2 -5 94894.2 1266.86 8
0 2 -5 91520.5 1254.97 9
0 2 -5 95436.2 1036.56 14
0 2 -4 121861. 1487.26 8
0 -2 4 124978. 1388.66 6
0 2 -4 125692. 1498.83 9
0 -2 4 123586. 1448.27 64
0 -2 4 125648. 1506.69 59
0 2 -3 31106.2 487.861 9
0 -2 3 30530.6 452.533 6
0 2 -3 29594.1 464.935 8
0 -2 3 31056.3 499.770 59
0 -2 3 31159.9 470.302 64
0 -2 2 36349.1 491.636 6
0 -2 2 35959.0 516.463 59
0 2 -2 34588.5 397.967 55
0 -2 1 42493.8 541.231 6
0 -2 1 43914.2 564.796 59
0 -2 0 3977.55 104.854 7
0 2 0 3935.19 110.880 54
0 -2 -1 77318.0 388.155 65
0 2 1 76727.6 497.246 57
0 -2 -2 105759. 1144.08 8
0 -2 -2 97409.5 1097.58 6
0 2 2 107265. 1172.75 63
0 2 2 100388. 1136.70 57
0 -2 -3 146558. 1625.61 8
0 -2 -3 141868. 1571.06 4
0 2 3 148898. 1627.18 63
0 2 3 141155. 1552.68 57
0 -2 -4 7735.44 193.193 5
0 -2 -4 7630.68 191.547 4
0 -2 -4 7889.99 238.374 8
0 2 4 7225.30 190.382 58
0 2 4 7740.85 227.928 63
0 2 4 7931.42 230.809 54
0 -2 -5 147024. 1692.44 5
0 -2 -5 148651. 1832.08 8
0 -2 -5 149300. 1663.81 4
0 2 5 151922. 1784.19 63
0 2 5 150386. 1762.73 54
0 2 6 471.093 81.9077 63
0 2 6 442.279 84.1665 60
0 -2 -6 460.012 46.5659 11
0 -2 -6 449.645 67.5826 5
0 -2 -6 499.136 96.3081 8
0 2 6 527.085 76.2016 54
0 2 7 43766.0 841.892 60
0 2 7 45438.4 861.229 62
0 -2 -7 43466.4 872.088 8
0 -2 -7 43526.5 569.292 11
0 -2 -8 116535. 1292.94 20
0 -2 -8 112453. 1279.17 22
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0 -2 -10 1602.69 91.1923 36
0 -2 -10 1659.40 94.7457 19
0 -2 -11 17787.1 276.186 36
0 3 -9 419.056 59.8700 48
0 3 -9 429.234 47.4582 20
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0 3 -9 449.115 58.7963 15
0 3 -9 403.197 58.9049 41
0 3 -9 364.122 53.7695 45
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0 3 -8 2120.96 103.437 41
0 3 -8 1964.46 99.1166 45
0 3 -8 2079.17 105.943 15
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0 -3 6 95.5200 69.3464 65
0 3 -6 50.3241 34.9020 14
0 3 -5 23254.6 515.215 9
0 3 -5 22768.8 477.766 8
0 -3 4 95191.5 1139.22 6
0 3 -4 87396.0 1181.89 9
0 3 -4 83987.2 1108.14 8
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0 -3 3 55938.1 759.942 6
0 3 -3 54603.0 768.202 9
0 -3 3 55002.8 812.203 59
0 -3 2 3668.58 149.732 6
0 -3 2 3454.69 155.592 59
0 3 -2 3220.05 94.8350 55
0 -3 1 36461.3 507.778 6
0 -3 1 37253.5 528.499 59
0 -3 0 143912. 1602.95 6
0 3 0 141950. 1503.29 66
0 -3 0 138716. 1574.28 65
0 -3 -1 107556. 1268.42 6
0 -3 -1 110646. 1228.89 65
0 3 1 114658. 1279.22 62
0 3 1 113084. 1302.92 54
0 3 1 110758. 1304.53 57
0 -3 -2 3300.40 121.142 6
0 3 2 3192.14 136.613 62
0 3 2 3236.09 136.817 57
0 3 2 3348.36 146.585 54
0 -3 -3 53396.7 713.323 8
0 -3 -3 52340.4 710.749 4
0 -3 -3 49947.0 649.766 6
0 3 3 52714.9 753.884 63
0 3 3 52520.0 755.925 60
0 3 3 51193.6 757.392 54
0 3 3 50464.0 706.555 57
0 -3 -4 9191.80 262.599 8
0 -3 -4 9142.16 241.882 4
0 -3 -4 8360.78 172.018 2
0 3 4 9183.37 282.697 60
0 3 4 9213.01 274.713 63
0 3 4 9005.60 278.259 54
0 -3 -5 103.506 42.1002 5
0 -3 -5 132.808 49.3728 4
0 -3 -5 140.055 65.7974 8
0 3 5 176.061 67.0930 60
0 3 5 99.2901 56.8665 63
0 3 5 249.130 69.4457 54
0 3 6 31784.5 668.649 60
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0 3 6 31243.2 639.181 63
0 -3 -6 29344.0 411.405 11
0 -3 -6 31770.2 542.661 4
0 -3 -6 31515.4 656.615 8
0 -3 -6 28709.5 531.493 5
0 3 6 30651.1 626.214 54
0 3 7 6357.43 309.738 62
0 3 7 5779.75 276.541 63
0 3 7 5869.07 292.738 60
0 -3 -7 6059.62 159.127 11
0 -3 -8 8660.83 206.134 11
0 3 8 8593.75 376.023 60
0 3 8 8462.53 380.745 62
0 -3 -8 8829.59 206.648 25
0 -3 -8 8368.42 190.751 22
0 -3 -8 8411.89 200.515 19
0 -3 -8 8825.22 208.019 42
0 -3 -8 8488.14 188.594 40
0 -3 -8 8443.38 193.251 28
0 -3 -8 8510.29 203.049 49
0 -3 -8 8938.48 208.692 52
0 -3 -9 9702.76 224.421 19
0 -3 -9 9475.38 209.841 22
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0 -3 -9 10060.2 227.242 49
0 -3 -9 9977.31 224.329 52
0 -3 -9 9579.60 213.668 28
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0 -3 -10 826.801 68.1129 34
0 -3 -10 965.237 77.2059 49
0 -3 -11 10030.2 195.631 36
0 4 -9 1720.64 78.8389 45
0 4 -9 1882.17 84.2825 41
0 4 -9 1807.83 74.9868 37
0 4 -9 1983.88 87.2024 15
0 4 -8 14781.8 273.954 41
0 4 -8 14360.6 270.199 45
0 4 -8 14369.3 262.658 37
0 4 -8 15163.3 276.117 48
0 4 -7 2625.72 118.471 30
0 4 -7 2217.09 105.178 37
0 4 -7 2305.43 101.126 14
0 4 -7 2511.67 111.819 103
0 4 -7 2398.51 100.617 18
0 4 -7 2203.79 101.556 20
0 4 -7 2577.14 114.413 48
0 4 -7 2417.20 111.962 41
0 4 -7 2233.94 107.310 45
0 4 -6 5071.07 158.817 30
0 4 -6 4740.30 140.163 31
0 4 -6 5247.29 159.561 15
0 4 -6 5045.41 149.907 14
0 -4 6 4970.68 280.922 65
0 -4 6 5317.78 290.360 70
0 4 -6 5161.12 155.192 41
0 4 -6 4949.80 140.456 18
0 4 -6 5178.31 154.061 103
0 4 -6 5496.95 160.323 48
0 4 -5 10119.8 214.507 14
0 -4 5 10600.7 385.958 65
0 -4 4 11183.4 314.704 6
0 4 -4 9507.85 305.835 9
0 4 -4 10139.5 187.646 13
0 -4 4 11762.7 378.902 65
0 -4 3 41026.4 671.469 6
0 -4 3 41157.7 721.347 65
0 -4 2 11897.9 315.516 6
0 4 -2 10336.3 219.213 55
0 -4 1 18968.8 399.492 6
0 4 -1 18218.8 344.645 55
0 -4 1 17681.1 388.073 65
0 -4 0 174736. 1960.27 6
0 4 0 173904. 1926.72 54
0 -4 0 168951. 1916.49 65
0 4 0 166108. 1796.32 66
0 -4 -1 90702.2 1158.98 6
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9 2 5 339.080 28.5539 112
-9 -2 -5 345.531 33.7072 110
9 2 5 398.499 35.3610 33
-9 -2 -6 4335.67 79.2184 30
9 2 6 5902.11 98.2873 33
9 2 7 4502.07 76.5551 127
-9 -3 1 3469.95 78.8507 47
9 3 -1 3527.60 72.2918 27
-9 -3 0 1136.48 51.7579 17
-9 -3 0 1039.43 49.2387 118
9 3 0 1118.39 48.7562 44
-9 -3 0 1123.84 55.5031 47
9 3 0 1079.34 46.5464 111
9 3 0 1138.41 48.6000 114
9 3 0 1120.45 49.4239 27
9 3 1 48.9908 27.2755 112
9 3 1 42.2046 25.4670 114
-9 -3 -1 61.3309 33.6640 17
9 3 1 20.6253 24.7326 44
-9 -3 -1 72.5504 28.0235 118
-9 -3 -2 82.0241 28.6605 118
9 3 2 85.4383 26.3380 114
9 3 2 106.946 27.7878 44
-9 -3 -2 97.6696 36.7150 47
9 3 3 1616.76 56.4510 44
-9 -3 -3 1831.53 73.0846 47
-9 -3 -3 1951.84 76.5674 17
9 3 3 2014.52 76.1406 112
9 3 3 1614.90 56.1930 114
-9 -3 -3 1809.71 76.9776 82
-9 -3 -4 2553.29 80.2519 17
9 3 4 2631.71 83.6791 112
9 3 4 2238.29 69.2122 89
-9 -3 -4 2379.50 83.8892 82
9 3 5 19.2682 22.5655 89
-9 -3 -5-0.72788 29.5216 50
9 3 5 8.93259 25.0582 112
-9 -3 -6 7696.98 136.027 50
9 3 6 7230.85 122.121 112
-9 -3 -7 7884.00 118.805 50
9 3 7 6433.97 100.898 33
9 4 -1 9672.09 142.494 44
9 4 -1 9433.64 140.920 114
-9 -4 0 5724.04 114.425 118
9 4 0 5786.71 105.603 27
9 4 0 6302.74 119.374 114
9 4 0 6418.09 121.272 44
-9 -4 0 6458.37 129.005 47
-9 -4 0 6369.26 120.041 17
-9 -4 -1 75.9483 33.5517 82
9 4 1 103.630 23.0193 125
-9 -4 -1 131.185 30.4670 118
9 4 1 141.403 30.4865 27
9 4 1 95.8071 28.3475 112
9 4 1 108.497 30.6260 114
9 4 1 111.779 31.5816 44
-9 -4 -1 128.627 35.1998 17
9 4 2 5133.17 103.285 125
9 4 2 6258.20 132.773 112
-9 -4 -2 5580.25 135.767 82
9 4 2 6204.58 129.354 44
-9 -4 -2 5861.08 135.616 47
-9 -4 -2 5541.90 108.126 104
9 4 3 8172.10 153.452 44
-9 -4 -3 7792.86 158.775 47
-9 -4 -3 7938.51 144.492 104
9 4 4 1285.58 54.2149 44
-9 -4 -4 1373.83 64.4172 17
-9 -4 -4 1205.01 66.5253 82
-9 -4 -5 20.2978 33.0474 82
-9 -4 -5 49.3603 29.8738 50
9 4 5 20.0216 25.5662 89
-9 -4 -5 4.03897 23.5858 32
9 4 5 27.1902 31.2689 112
-9 -4 -6 64.2658 26.8972 50
9 4 6 46.1414 27.0710 112
9 4 6 39.6350 23.6301 89
-9 -4 -6 23.7819 22.0250 32
-9 -4 -7 156.843 19.8262 32
9 4 7 155.962 21.0426 112
-9 -4 -8 2719.41 63.1220 30
9 5 -1 2380.02 56.1053 114
9 5 -1 2359.02 56.3275 44
-9 -5 1 1977.83 55.7427 47
-9 -5 1 1968.45 53.6705 118
-9 -5 0 2023.82 61.5657 101
9 5 0 2004.58 64.4885 114
9 5 0 1908.37 64.3609 44
-9 -5 0 1951.45 69.0955 47
-9 -5 0 1982.24 63.6992 17
-9 -5 -1 170.197 35.4168 101
-9 -5 -1 96.5367 23.1672 104
9 5 1 104.573 31.7040 44
-9 -5 -1 108.362 34.4843 17
9 5 1 101.212 27.1057 125
-9 -5 -1 63.7780 32.0736 82
-9 -5 -2 8284.10 143.042 104
9 5 2 8433.35 156.858 112
-9 -5 -2 8281.11 165.733 47
-9 -5 -2 7965.34 165.242 82
-9 -5 -3 18407.5 255.442 104
9 5 3 19107.6 274.714 112
9 5 3 18727.7 272.940 44
-9 -5 -3 16585.4 263.736 47
-9 -5 -3 17061.5 277.335 82
-9 -5 -3 18690.1 276.808 17
9 5 4 9886.68 176.483 44
-9 -5 -4 9517.68 176.174 17
9 5 4 10445.3 185.641 117
-9 -5 -4 10126.1 172.200 104
-9 -5 -5 34.4550 33.8617 104
9 5 5-1.33105 25.0594 44
9 5 5 50.0368 33.5220 112
-9 -5 -5 2.82322 34.8486 82
9 5 5 29.3315 31.3089 117
-9 -5 -6 5008.43 106.614 32
9 5 6 4828.17 104.714 12
9 5 7 9624.99 152.123 112
-9 -5 -7 9404.51 147.834 32
-9 -5 -8 550.040 26.2568 32
-9 -6 0 2301.83 62.5036 101
9 6 0 2294.26 62.2672 114
9 6 0 2390.47 63.5241 44
9 6 0 2226.34 57.3593 125
-9 -6 0 2197.52 60.4690 17
-9 -6 -1 2712.92 80.1935 17
-9 -6 -1 2845.59 77.5196 101
9 6 1 2667.19 71.6319 125
-9 -6 -2 800.201 44.7879 104
9 6 2 709.343 41.4048 112
-9 -6 -2 818.430 53.6031 17
9 6 2 886.192 53.1753 44
-9 -6 -2 654.511 47.9823 82
-9 -6 -3 7018.84 153.808 82
-9 -6 -3 7770.97 146.531 101
-9 -6 -3 7818.80 142.684 104
9 6 3 7767.28 149.075 112
-9 -6 -3 7615.37 153.620 17
9 6 3 8470.55 160.860 44
9 6 3 7932.48 152.367 117
-9 -6 -4 3259.15 102.768 82
-9 -6 -4 3578.58 94.2806 104
9 6 4 3564.64 100.338 112
9 6 4 3634.70 101.750 44
9 6 4 3771.53 102.078 117
-9 -6 -4 3440.45 96.1749 17
9 6 5 0.75501 28.6346 44
-9 -6 -5 41.2415 32.2298 104
9 6 5 5.47072 30.9933 117
9 6 6 8197.87 153.453 112
-9 -6 -6 8138.03 146.615 32
9 6 6 8418.52 147.479 117
-9 -6 -7 10912.1 167.428 32
9 6 7 10806.8 170.761 112
-9 -6 -8 1450.44 43.8468 32
9 6 8 1225.72 36.6847 112
-9 -7 0 872.731 33.0218 101
9 7 0 960.732 33.2383 125
9 7 1 274.816 28.2166 44
-9 -7 -1 253.218 29.6512 17
9 7 1 270.582 29.3841 125
-9 -7 -1 228.493 23.7440 104
-9 -7 -2 31.5277 29.3080 17
-9 -7 -2 54.5608 27.8283 101
-9 -7 -2 29.3411 24.5523 104
9 7 2 22.2329 26.3277 125
9 7 3 623.986 46.8868 44
-9 -7 -3 618.366 46.6721 17
-9 -7 -3 594.262 42.5234 101
-9 -7 -3 662.542 43.6801 104
9 7 3 633.088 42.5578 117
-9 -7 -4 102.858 32.3338 104
9 7 4 96.2659 30.5755 112
-9 -7 -4 96.8667 30.9864 17
9 7 4 109.433 33.9361 44
-9 -7 -4 62.8968 30.5447 82
9 7 5 176.197 33.3766 44
9 7 5 153.631 32.4626 112
9 7 5 154.158 33.2960 117
9 7 5 151.872 31.2189 126
-9 -7 -6 506.208 37.1279 104
9 7 6 565.423 39.5028 44
-9 -7 -6 605.736 41.9066 32
9 7 6 546.423 41.6905 117
9 7 6 586.502 38.0170 126
9 7 7 3892.74 79.5971 117
-9 -7 -7 3928.06 84.5616 32
9 7 7 3902.60 87.2670 112
-9 -7 -8 2364.87 54.1728 32
9 7 8 2264.03 51.5072 112
-9 -8 -1 22.9832 14.4142 17
-9 -8 -2 787.807 39.5509 17
9 8 2 760.238 36.8443 44
-9 -8 -2 757.984 36.1637 101
-9 -8 -2 762.405 34.7492 104
-9 -8 -3 3623.02 86.2929 17
-9 -8 -3 3461.57 74.6483 101
9 8 4 670.371 43.1006 44
9 8 4 657.561 39.5179 117
-9 -8 -4 573.352 37.6034 17
-9 -8 -5 850.385 41.1452 104
9 8 5 925.006 46.9622 44
9 8 5 996.930 46.6570 126
9 8 5 883.796 42.6106 112
9 8 6 2237.51 63.8153 112
9 8 6 2268.54 65.2335 117
9 8 6 2314.61 63.2302 126
9 8 6 2322.63 65.1812 44
9 8 7 431.867 30.2601 112
9 8 7 381.490 23.9314 44
9 8 7 464.320 27.1890 117
9 8 7 356.253 22.7037 126
-9 -9 -3 2603.41 56.6639 17
9 9 3 2837.67 53.2620 125
-9 -9 -4 2399.82 52.0622 104
9 9 4 2594.03 54.0113 125
9 9 4 2526.93 58.2094 44
-9 -9 -5 118.256 16.4294 104
-9 -9 -5 125.443 17.9546 32
9 9 5 152.430 19.8782 117
9 9 6 2705.87 56.7245 126
9 9 6 2352.58 55.3947 44
0 0 0 0.00 0.00 0
TITL AMM11_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 7.742133 10.161230 10.174889 72.1430 73.2522 68.0040
ZERR 2.00 0.000217 0.000212 0.000309 0.0023 0.0026 0.0023
LATT 1
SFAC C H N Cu Br
UNIT 30.00 25.00 5.00 2.00 2.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.4; aver:100.1
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 26235
_shelx_res_file
;
TITL amm11_a.res in P-1
amm11.res
created by SHELXL-2016/6 at 10:25:48 on 26-Sep-2023
REM Old TITL AMM11_auto in P-1
REM SHELXT solution in P-1
REM R1 0.131, Rweak 0.010, Alpha 0.060, Orientation as input
REM Formula found by SHELXT: C14 N4 Cu Br
CELL 1.54184 7.742133 10.16123 10.174889 72.143 73.2522 68.004
ZERR 2 0.000217 0.000212 0.000309 0.0023 0.0026 0.0023
LATT 1
SFAC C H Br Cu N
UNIT 30 25 2 2 5
EQIV $1 1-X,1-Y,-Z
EQIV $2 -1-X,2-Y,1-Z
EQIV $3 1+X,+Y,-1+Z
EQIV $4 1-X,1-Y,1-Z
L.S. 10
PLAN 4
TEMP -173
HTAB C4 Br1_$2
HTAB C5 Br1
HTAB C24 Br1_$3
HTAB C26 Br1_$4
HTAB C26' Br1_$3
FREE C24 N21_$1
FREE C24 C21_$1
FREE C21 N21_$1
FREE C21 C21_$1
FREE C21 C22_$1
FREE C21 C23_$1
FREE C21 C24_$1
FREE C21 C25_$1
FREE C25 N21_$1
FREE C25 C21_$1
FREE C25 C22_$1
FREE C22 N21_$1
FREE C22 C25_$1
BOND $H
HTAB
fmap 2 53
acta
REM
REM
REM
WGHT 0.032500 1.249100
FVAR 5.36109
CU1 4 0.109268 0.861931 0.409252 11.00000 0.02177 0.05067 =
0.02129 -0.00798 -0.00852 -0.00529
BR1 3 -0.085467 0.860014 0.658007 11.00000 0.02694 0.02953 =
0.01730 -0.00738 -0.00306 -0.00214
N1 5 -0.055548 0.869523 0.287310 11.00000 0.02242 0.04302 =
0.01833 -0.00758 -0.00661 -0.00733
C1 1 0.011292 0.832980 0.163142 11.00000 0.02112 0.15622 =
0.03245 -0.04852 -0.00761 0.00474
AFIX 43
H1 2 0.143170 0.783182 0.139491 11.00000 -1.20000
AFIX 0
C2 1 -0.100299 0.863367 0.066547 11.00000 0.02771 0.16983 =
0.03329 -0.05541 -0.00888 0.00567
AFIX 43
H2 2 -0.044548 0.834750 -0.020707 11.00000 -1.20000
AFIX 0
C3 1 -0.292806 0.935310 0.096816 11.00000 0.02582 0.04616 =
0.02146 -0.00957 -0.00667 -0.00827
C4 1 -0.364157 0.970048 0.227626 11.00000 0.02381 0.02611 =
0.02484 -0.00619 -0.00729 -0.00437
AFIX 43
H4 2 -0.496090 1.017358 0.255058 11.00000 -1.20000
AFIX 0
C5 1 -0.242539 0.935564 0.317993 11.00000 0.02686 0.02396 =
0.02269 -0.00748 -0.00713 -0.00499
AFIX 43
H5 2 -0.294996 0.960275 0.407184 11.00000 -1.20000
AFIX 0
C6 1 -0.407969 0.970191 -0.008758 11.00000 0.02734 0.05253 =
0.02000 -0.01534 -0.00526 -0.00768
AFIX 43
H6 2 -0.342795 0.947368 -0.097537 11.00000 -1.20000
AFIX 0
N11 5 0.373557 0.740860 0.425888 11.00000 0.02209 0.02654 =
0.02125 -0.00568 -0.00526 -0.00631
C11 1 0.492274 0.664778 0.330481 11.00000 0.02946 0.02804 =
0.02379 -0.00896 -0.00929 -0.00403
AFIX 43
H11 2 0.445587 0.666766 0.252948 11.00000 -1.20000
AFIX 0
C12 1 0.678481 0.583812 0.338870 11.00000 0.02976 0.02905 =
0.02443 -0.01105 -0.00346 -0.00440
AFIX 43
H12 2 0.755308 0.529594 0.269785 11.00000 -1.20000
AFIX 0
C13 1 0.753856 0.581585 0.448739 11.00000 0.02326 0.02072 =
0.02687 -0.00564 -0.00465 -0.00483
C14 1 0.630691 0.660646 0.548412 11.00000 0.02410 0.03044 =
0.02574 -0.00922 -0.00794 -0.00609
AFIX 43
H14 2 0.674801 0.662599 0.625570 11.00000 -1.20000
AFIX 0
C15 1 0.444658 0.735930 0.534406 11.00000 0.02228 0.03077 =
0.02435 -0.01091 -0.00408 -0.00492
AFIX 43
H15 2 0.362545 0.786845 0.604744 11.00000 -1.20000
AFIX 0
C16 1 0.953419 0.497604 0.455546 11.00000 0.02448 0.02401 =
0.02947 -0.01018 -0.00306 -0.00384
AFIX 43
H16 2 1.020879 0.435330 0.391822 11.00000 -1.20000
AFIX 0
SAME 0.02 0.04 N1 C1 C2 C3 C4 C5 C6
N21 5 0.382253 0.517482 -0.009842 10.50000 0.04780 0.06655 =
0.03652 -0.02009 -0.00226 -0.01679
C21 1 0.493406 0.401276 0.061883 10.50000 0.06773 0.03482 =
0.03479 -0.01369 0.01110 -0.01144
AFIX 43
H21 2 0.443905 0.323171 0.111592 10.50000 -1.20000
AFIX 0
C22 1 0.676231 0.383619 0.070776 10.50000 0.06455 0.04886 =
0.02412 -0.01502 -0.00885 0.00612
AFIX 43
H22 2 0.748525 0.295564 0.123189 10.50000 -1.20000
AFIX 0
C23 1 0.752419 0.496454 0.001994 10.50000 0.04565 0.07266 =
0.03453 -0.03861 0.00460 -0.01173
C24 1 0.636259 0.620728 -0.070473 10.50000 0.07144 0.04607 =
0.03097 -0.01595 0.01570 -0.03166
AFIX 43
H24 2 0.680607 0.701567 -0.119425 10.50000 -1.20000
AFIX 0
C25 1 0.455240 0.626953 -0.071454 10.50000 0.05438 0.03153 =
0.02533 -0.00134 -0.00289 0.00034
AFIX 43
H25 2 0.377125 0.715220 -0.119266 10.50000 -1.20000
AFIX 0
PART 1
C26 1 0.947131 0.457544 0.026509 10.30000 0.03632 0.02617 =
0.01394 -0.00326 -0.00348 -0.00343
AFIX 43
H26 2 0.997754 0.365000 0.084446 10.30000 -1.20000
AFIX 0
PART 2
C26' 1 0.929645 0.545846 -0.028451 10.20000 0.06107 0.02973 =
0.00828 0.00675 -0.00578 -0.00853
AFIX 43
H26' 2 0.934250 0.638394 -0.085763 10.20000 -1.20000
AFIX 0
HKLF 4
REM amm11_a.res in P-1
REM R1 = 0.0293 for 2872 Fo > 4sig(Fo) and 0.0296 for all 2913 data
REM 217 parameters refined using 16 restraints
END
WGHT 0.0318 1.2406
REM Instructions for potential hydrogen bonds
HTAB C4 Br1_$2
HTAB C5 Br1
HTAB C24 Br1_$3
HTAB C26 Br1_$4
HTAB C26' Br1_$3
REM Highest difference peak 0.601, deepest hole -0.619, 1-sigma level 0.079
Q1 1 -0.0961 0.7760 0.7004 11.00000 0.05 0.60
Q2 1 -0.1143 0.8177 0.0819 11.00000 0.05 0.54
Q3 1 -0.1186 0.9175 0.0539 11.00000 0.05 0.51
Q4 1 0.0188 0.7810 0.1833 11.00000 0.05 0.46
;
_shelx_res_checksum 79834
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.10927(5) 0.86193(5) 0.40925(4) 0.03213(12) Uani d 1 . .
Br Br1 -0.08547(4) 0.86001(3) 0.65801(3) 0.02641(9) Uani d 1 . .
N N1 -0.0555(3) 0.8695(3) 0.2873(2) 0.0281(5) Uani d 1 . .
C C1 0.0113(5) 0.8330(6) 0.1631(4) 0.0727(16) Uani d 1 . .
H H1 0.143170 0.783182 0.139491 0.087 Uiso calc 1 . .
C C2 -0.1003(5) 0.8634(7) 0.0665(4) 0.0795(17) Uani d 1 . .
H H2 -0.044548 0.834750 -0.020707 0.095 Uiso calc 1 . .
C C3 -0.2928(4) 0.9353(3) 0.0968(3) 0.0311(6) Uani d 1 . .
C C4 -0.3642(4) 0.9700(3) 0.2276(3) 0.0253(5) Uani d 1 . .
H H4 -0.496090 1.017358 0.255058 0.030 Uiso calc 1 . .
C C5 -0.2425(4) 0.9356(3) 0.3180(3) 0.0244(5) Uani d 1 . .
H H5 -0.294996 0.960275 0.407184 0.029 Uiso calc 1 . .
C C6 -0.4080(4) 0.9702(3) -0.0088(3) 0.0329(6) Uani d 1 . .
H H6 -0.342795 0.947368 -0.097537 0.039 Uiso calc 1 . .
N N11 0.3736(3) 0.7409(2) 0.4259(2) 0.0234(4) Uani d 1 . .
C C11 0.4923(4) 0.6648(3) 0.3305(3) 0.0269(5) Uani d 1 . .
H H11 0.445587 0.666766 0.252948 0.032 Uiso calc 1 . .
C C12 0.6785(4) 0.5838(3) 0.3389(3) 0.0284(5) Uani d 1 . .
H H12 0.755308 0.529594 0.269785 0.034 Uiso calc 1 . .
C C13 0.7539(3) 0.5816(3) 0.4487(3) 0.0242(5) Uani d 1 . .
C C14 0.6307(4) 0.6606(3) 0.5484(3) 0.0261(5) Uani d 1 . .
H H14 0.674801 0.662599 0.625570 0.031 Uiso calc 1 . .
C C15 0.4447(3) 0.7359(3) 0.5344(3) 0.0258(5) Uani d 1 . .
H H15 0.362545 0.786845 0.604744 0.031 Uiso calc 1 . .
C C16 0.9534(4) 0.4976(3) 0.4555(3) 0.0266(5) Uani d 1 . .
H H16 1.020879 0.435330 0.391822 0.032 Uiso calc 1 . .
N N21 0.3823(9) 0.5175(8) -0.0098(6) 0.0499(14) Uani d 0.5 A .
C C21 0.493(2) 0.4013(17) 0.062(3) 0.051(4) Uani d 0.5 . .
H H21 0.443905 0.323171 0.111592 0.061 Uiso calc 0.5 . .
C C22 0.6762(13) 0.3836(8) 0.0708(7) 0.0514(19) Uani d 0.5 A .
H H22 0.748525 0.295564 0.123189 0.062 Uiso calc 0.5 . .
C C23 0.7524(10) 0.4965(8) 0.0020(7) 0.0494(17) Uani d 0.5 . .
C C24 0.6363(12) 0.6207(7) -0.0705(7) 0.0495(18) Uani d 0.5 A .
H H24 0.680607 0.701567 -0.119425 0.059 Uiso calc 0.5 . .
C C25 0.455(2) 0.6270(18) -0.071(3) 0.044(3) Uani d 0.5 . .
H H25 0.377125 0.715220 -0.119266 0.052 Uiso calc 0.5 A .
C C26 0.9471(15) 0.4575(12) 0.0265(10) 0.0280(18) Uani d 0.3 A 1
H H26 0.997754 0.365000 0.084446 0.034 Uiso calc 0.3 A 1
C C26' 0.930(3) 0.546(2) -0.0285(15) 0.038(4) Uani d 0.2 A 2
H H26' 0.934250 0.638394 -0.085763 0.045 Uiso calc 0.2 A 2
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
Cu1 0.0218(2) 0.0507(3) 0.0213(2) -0.00529(17) -0.00852(15) -0.00798(17)
Br1 0.02694(14) 0.02953(15) 0.01730(14) -0.00214(10) -0.00306(10) -0.00738(10)
N1 0.0224(10) 0.0430(13) 0.0183(11) -0.0073(9) -0.0066(8) -0.0076(9)
C1 0.0211(14) 0.156(5) 0.0325(19) 0.005(2) -0.0076(13) -0.049(2)
C2 0.0277(16) 0.170(5) 0.0333(19) 0.006(2) -0.0089(14) -0.055(3)
C3 0.0258(13) 0.0462(16) 0.0215(13) -0.0083(11) -0.0067(10) -0.0096(11)
C4 0.0238(12) 0.0261(12) 0.0248(13) -0.0044(9) -0.0073(9) -0.0062(10)
C5 0.0269(12) 0.0240(11) 0.0227(12) -0.0050(9) -0.0071(9) -0.0075(9)
C6 0.0273(13) 0.0525(17) 0.0200(13) -0.0077(11) -0.0053(10) -0.0153(12)
N11 0.0221(10) 0.0265(10) 0.0212(10) -0.0063(8) -0.0053(8) -0.0057(8)
C11 0.0295(13) 0.0280(12) 0.0238(13) -0.0040(10) -0.0093(10) -0.0090(10)
C12 0.0298(13) 0.0290(13) 0.0244(13) -0.0044(10) -0.0035(10) -0.0110(10)
C13 0.0233(12) 0.0207(11) 0.0269(13) -0.0048(9) -0.0047(9) -0.0056(9)
C14 0.0241(12) 0.0304(12) 0.0257(13) -0.0061(10) -0.0079(10) -0.0092(10)
C15 0.0223(11) 0.0308(13) 0.0243(13) -0.0049(10) -0.0041(9) -0.0109(10)
C16 0.0245(12) 0.0240(12) 0.0295(14) -0.0038(9) -0.0031(10) -0.0102(10)
N21 0.048(3) 0.067(5) 0.037(3) -0.017(3) -0.002(3) -0.020(3)
C21 0.068(10) 0.035(7) 0.035(8) -0.011(8) 0.011(7) -0.014(6)
C22 0.065(5) 0.049(4) 0.024(3) 0.006(4) -0.009(3) -0.015(3)
C23 0.046(4) 0.073(5) 0.035(4) -0.012(3) 0.005(3) -0.039(4)
C24 0.071(5) 0.046(4) 0.031(3) -0.032(4) 0.016(3) -0.016(3)
C25 0.054(8) 0.032(6) 0.025(4) 0.000(6) -0.003(6) -0.001(5)
C26 0.036(6) 0.026(6) 0.014(4) -0.003(4) -0.003(4) -0.003(4)
C26' 0.061(13) 0.030(9) 0.008(6) -0.009(8) -0.006(7) 0.007(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Br1 Cu1 Br1 . 2_576 96.351(16) y
N1 Cu1 Br1 . 2_576 99.06(7) y
N1 Cu1 Br1 . . 108.16(6) y
N11 Cu1 Br1 . 2_576 109.28(6) y
N11 Cu1 Br1 . . 107.21(6) y
N11 Cu1 N1 . . 131.18(9) y
Cu1 Br1 Cu1 . 2_576 83.649(16) y
C1 N1 Cu1 . . 123.56(19) ?
C1 N1 C5 . . 116.2(2) ?
C5 N1 Cu1 . . 119.41(17) ?
N1 C1 H1 . . 118.1 ?
N1 C1 C2 . . 123.7(3) ?
C2 C1 H1 . . 118.1 ?
C1 C2 H2 . . 120.0 ?
C3 C2 C1 . . 120.0(3) ?
C3 C2 H2 . . 120.0 ?
C2 C3 C4 . . 116.5(2) ?
C2 C3 C6 . . 119.2(3) ?
C4 C3 C6 . . 124.3(2) ?
C3 C4 H4 . . 120.2 ?
C5 C4 C3 . . 119.7(2) ?
C5 C4 H4 . . 120.2 ?
N1 C5 C4 . . 123.8(2) ?
N1 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
C3 C6 H6 . . 117.2 ?
C6 C6 C3 2_475 . 125.7(3) ?
C6 C6 H6 2_475 . 117.2 ?
C11 N11 Cu1 . . 123.12(17) ?
C11 N11 C15 . . 116.7(2) ?
C15 N11 Cu1 . . 120.17(17) ?
N11 C11 H11 . . 118.2 ?
N11 C11 C12 . . 123.5(2) ?
C12 C11 H11 . . 118.2 ?
C11 C12 H12 . . 120.0 ?
C11 C12 C13 . . 120.0(2) ?
C13 C12 H12 . . 120.0 ?
C12 C13 C14 . . 116.7(2) ?
C12 C13 C16 . . 119.7(2) ?
C14 C13 C16 . . 123.6(2) ?
C13 C14 H14 . . 120.1 ?
C15 C14 C13 . . 119.8(2) ?
C15 C14 H14 . . 120.1 ?
N11 C15 C14 . . 123.3(2) ?
N11 C15 H15 . . 118.3 ?
C14 C15 H15 . . 118.3 ?
C13 C16 H16 . . 117.6 ?
C16 C16 C13 2_766 . 124.8(3) ?
C16 C16 H16 2_766 . 117.6 ?
C21 N21 N21 . 2_665 50.5(8) ?
C21 N21 N21 2_665 2_665 47.2(6) ?
C21 N21 C21 . 2_665 97.7(9) ?
C21 N21 C24 2_665 2_665 143.8(8) ?
C21 N21 C24 . 2_665 46.2(8) ?
C21 N21 C25 . . 114.7(10) ?
C21 N21 C25 2_665 2_665 92.3(8) ?
C21 N21 C25 . 2_665 5.9(13) ?
C22 N21 N21 2_665 2_665 115.6(9) ?
C22 N21 C21 2_665 . 166.0(9) ?
C22 N21 C21 2_665 2_665 68.3(8) ?
C22 N21 C23 2_665 2_665 82.7(8) ?
C22 N21 C24 2_665 2_665 147.8(9) ?
C22 N21 C25 2_665 2_665 160.5(10) ?
C22 N21 C25 2_665 . 51.4(8) ?
C23 N21 N21 2_665 2_665 161.7(9) ?
C23 N21 C21 2_665 . 111.2(9) ?
C23 N21 C21 2_665 2_665 151.1(10) ?
C23 N21 C24 2_665 2_665 65.1(6) ?
C23 N21 C25 2_665 2_665 116.6(9) ?
C23 N21 C25 2_665 . 134.0(10) ?
C24 N21 N21 2_665 2_665 96.6(6) ?
C24 N21 C25 2_665 2_665 51.5(6) ?
C25 N21 N21 . 2_665 64.3(7) ?
C25 N21 N21 2_665 2_665 45.1(6) ?
C25 N21 C21 . 2_665 17.3(9) ?
C25 N21 C24 . 2_665 160.9(9) ?
C25 N21 C25 . 2_665 109.4(8) ?
N21 C21 H21 . . 117.3 ?
N21 C21 C22 . . 125.5(12) ?
C22 C21 H21 . . 117.3 ?
C21 C22 H22 . . 120.5 ?
C21 C22 C23 . . 119.1(10) ?
C23 C22 H22 . . 120.5 ?
N21 C23 C21 2_665 2_665 38.3(6) ?
N21 C23 C22 2_665 . 46.7(6) ?
N21 C23 C24 2_665 . 69.7(7) ?
N21 C23 C26 2_665 . 157.5(9) ?
N21 C23 C26' 2_665 . 168.7(10) ?
C22 C23 C21 . 2_665 85.0(6) ?
C22 C23 C26 . . 110.8(8) ?
C22 C23 C26' . . 144.6(9) ?
C24 C23 C21 . 2_665 31.5(6) ?
C24 C23 C22 . . 116.4(7) ?
C24 C23 C26 . . 132.8(8) ?
C24 C23 C26' . . 99.0(9) ?
C26 C23 C21 . 2_665 164.2(8) ?
C23 C24 H21 . 2_665 164.4(16) ?
C23 C24 H24 . . 120.1 ?
C23 C24 C25 . . 119.7(8) ?
H24 C24 H21 . 2_665 74.4 ?
C25 C24 H21 . 2_665 46.1(18) ?
C25 C24 H24 . . 120.1 ?
N21 C25 H21 . 2_665 158(2) ?
N21 C25 C24 . . 124.6(12) ?
N21 C25 H25 . . 117.7 ?
C24 C25 H21 . 2_665 34.3(10) ?
C24 C25 H25 . . 117.7 ?
H25 C25 H21 . 2_665 83.9 ?
C23 C26 H26 . . 118.0 ?
C26 C26 C23 2_765 . 124.0(14) ?
C26 C26 H26 2_765 . 118.0 ?
C23 C26' H26' . . 121.9 ?
C26' C26' C23 2_765 . 116(2) ?
C26' C26' H26' 2_765 . 121.9 ?
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
Cu1 Br1 . 2.5441(5) y
Cu1 Br1 2_576 2.6424(5) y
Cu1 N1 . 1.988(2) y
Cu1 N11 . 1.979(2) y
N1 C1 . 1.330(4) ?
N1 C5 . 1.336(3) ?
C1 H1 . 0.9500 ?
C1 C2 . 1.382(4) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.381(4) ?
C3 C4 . 1.385(4) ?
C3 C6 . 1.468(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.382(3) ?
C5 H5 . 0.9500 ?
C6 C6 2_475 1.305(5) ?
C6 H6 . 0.9500 ?
N11 C11 . 1.341(3) ?
N11 C15 . 1.349(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.379(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.393(4) ?
C13 C14 . 1.397(3) ?
C13 C16 . 1.469(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.381(3) ?
C15 H15 . 0.9500 ?
C16 C16 2_766 1.331(5) ?
C16 H16 . 0.9500 ?
N21 N21 2_665 1.781(13) ?
N21 C21 . 1.319(13) ?
N21 C21 2_665 1.386(18) ?
N21 C22 2_665 1.019(9) ?
N21 C23 2_665 1.081(9) ?
N21 C24 2_665 1.428(10) ?
N21 C25 2_665 1.701(16) ?
N21 C25 . 1.337(15) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.385(13) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.389(11) ?
C23 C24 . 1.381(10) ?
C23 C26 . 1.484(12) ?
C23 C26' . 1.55(2) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.382(14) ?
C25 H25 . 0.9500 ?
C26 C26 2_765 1.30(2) ?
C26 H26 . 0.9500 ?
C26' C26' 2_765 1.29(3) ?
C26' H26' . 0.9500 ?
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
C4 H4 Br1 2_476 0.95 2.97 3.919(3) 174.7
C5 H5 Br1 . 0.95 3.12 3.759(2) 126.1
C24 H24 Br1 1_654 0.95 2.93 3.816(7) 155.7
C26 H26 Br1 2_666 0.95 2.96 3.861(12) 159.3
C26' H26' Br1 1_654 0.95 2.87 3.751(17) 153.9