#------------------------------------------------------------------------------
#$Date: 2025-01-15 04:30:19 +0200 (Wed, 15 Jan 2025) $
#$Revision: 297321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023351.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_2023351
loop_
_publ_author_name
'Groneck, Erin N.'
'Peek, Nathan'
'Lynch, Will E.'
'Padgett, Clifford W.'
_publ_section_title
;
Crystal structures of zinc(II) coordination complexes with isoquinoline
N-oxide
;
_journal_coeditor_code HB8119
_journal_issue 2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025000180
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Zn Cl2 (C9 H7 N1 O1)2]'
_chemical_formula_moiety 'C18 H14 Cl2 N2 O2 Zn'
_chemical_formula_sum 'C18 H14 Cl2 N2 O2 Zn'
_chemical_formula_weight 426.58
_chemical_name_systematic
;
Dichloridobis(isoquinoline N-oxide-\kO)zinc(II)
;
_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 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_cell_angle_alpha 96.172(6)
_cell_angle_beta 92.052(5)
_cell_angle_gamma 96.284(5)
_cell_formula_units_Z 2
_cell_length_a 7.5164(5)
_cell_length_b 7.8002(5)
_cell_length_c 15.1156(10)
_cell_measurement_reflns_used 520
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 22.6030
_cell_measurement_theta_min 2.7150
_cell_volume 874.77(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0289
_diffrn_reflns_av_unetI/netI 0.0619
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 4838
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.348
_diffrn_reflns_theta_min 2.644
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.723
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.92940
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.620
_exptl_crystal_description irregular
_exptl_crystal_F_000 432
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.546
_refine_diff_density_min -0.299
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 226
_refine_ls_number_reflns 3207
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.062
_refine_ls_R_factor_all 0.0747
_refine_ls_R_factor_gt 0.0488
_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^)+(0.0519P)^2^+0.0439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1087
_refine_ls_wR_factor_ref 0.1237
_reflns_number_gt 2357
_reflns_number_total 3207
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8119.cif
_cod_data_source_block I
_cod_database_code 2023351
_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 -2 260.697 30.5670 3
0 0 2 337.234 36.4191 3
0 0 -2 297.363 34.7109 2
0 0 -3 9206.94 238.196 3
0 0 -3 8559.91 232.508 2
0 0 -4 46664.5 798.107 3
0 0 -4 45845.4 801.394 2
0 0 -5 15917.2 410.427 2
0 0 -5 15441.3 408.139 3
0 0 6 74225.1 1221.39 1
0 0 -6 73839.6 1271.04 3
0 0 -6 74802.8 1272.81 2
0 0 -7 4211.32 237.368 3
0 0 7 4519.83 220.786 1
0 0 -7 4210.33 231.343 2
0 0 8 13796.6 431.609 1
0 0 -8 13656.2 468.345 2
0 0 -9 365.981 78.2856 2
0 0 9 437.084 80.9180 1
0 0 -10 5651.77 327.634 2
0 0 10 5543.92 293.981 1
0 0 -11 1134.05 156.401 2
0 0 11 1104.68 137.352 1
0 0 -12 124.283 69.6943 2
0 0 12 75.1552 59.5287 1
0 0 -13 33.0465 67.2148 2
0 0 13 89.2340 70.5578 1
0 0 -14 45.8315 66.9324 2
0 0 14 14.8109 63.7873 1
0 0 14-49.6908 95.2171 2
0 0 15 1273.70 203.478 2
0 0 15 1184.80 171.156 1
0 0 16 255.326 110.107 2
0 0 16 284.053 99.8184 1
0 0 17 186.215 91.7892 1
0 0 17 252.672 131.892 2
0 0 18 108.519 103.616 2
0 -1 18 980.933 210.915 2
0 -1 17 101.308 90.7514 1
0 -1 17 67.6589 100.682 2
0 1 -16 1931.83 261.102 2
0 -1 16 2249.39 290.307 2
0 -1 16 1982.00 227.026 1
0 1 -15 761.801 166.021 2
0 -1 15 451.136 111.163 1
0 1 -14 1858.52 231.892 2
0 -1 14 1907.15 201.947 1
0 -1 13 392.957 103.674 1
0 1 -13 582.234 128.084 2
0 1 -12 2761.69 253.792 2
0 -1 12 2469.94 217.836 1
0 1 -11 2478.51 233.907 2
0 1 -10 2932.40 240.601 2
0 1 -9 5534.73 316.953 2
0 1 -8 329.773 74.4515 2
0 1 -7 9292.28 365.371 2
0 1 -6 97.1567 50.2369 2
0 1 -5 13953.4 405.408 2
0 1 -4 1106.90 95.6756 2
0 -1 3 22303.7 430.774 4
0 1 -3 22088.1 455.476 2
0 -1 2 6201.59 174.260 4
0 1 -2 6412.18 182.901 2
0 -1 1 47497.0 699.530 2
0 1 -1 48460.7 697.601 2
0 -1 0 20032.4 355.706 3
0 -1 -1 27118.5 474.679 3
0 -1 -2 10395.8 269.018 3
0 1 2 10144.1 199.788 2
0 1 2 9984.88 201.222 2
0 -1 -3 18612.9 353.252 2
0 -1 -3 18774.6 421.873 3
0 1 3 18312.1 355.007 2
0 -1 -4 2194.19 136.420 3
0 -1 -4 2140.29 113.178 2
0 -1 -5 31429.0 611.540 2
0 1 5 30599.4 634.306 1
0 -1 -5 30961.5 670.013 3
0 -1 -6 15357.4 416.175 2
0 -1 -6 15952.2 467.863 3
0 1 6 14869.1 422.389 1
0 -1 -7 3396.49 221.038 3
0 -1 -7 3388.18 197.404 2
0 1 7 3600.74 202.988 1
0 -1 -8 2337.56 176.839 2
0 1 8 2504.33 182.474 1
0 -1 -8 2458.26 198.003 3
0 -1 -9 2592.80 217.404 3
0 1 9 2452.00 192.927 1
0 -1 -9 2179.58 184.388 2
0 -1 -10 1326.38 155.079 2
0 1 10 1451.25 153.732 1
0 1 10 1401.52 159.056 2
0 -1 -10 1359.92 169.093 3
0 1 11 122.858 65.3674 1
0 1 11-32.6492 57.2212 2
0 -1 -11 80.0804 59.0584 2
0 -1 -11 71.9673 71.5980 3
0 -1 -12 140.265 66.4609 3
0 1 12 440.867 97.0187 2
0 1 12 480.855 106.831 1
0 1 13-10.5284 68.6025 2
0 1 14 566.280 128.154 2
0 1 15 889.323 164.192 2
0 1 16 49.0343 95.1176 2
0 1 17 490.762 161.664 2
0 -2 18 832.672 199.106 2
0 2 -18 793.333 190.038 2
0 -2 17 396.767 126.336 1
0 2 -17 874.238 185.700 2
0 -2 17 839.746 189.072 2
0 2 -16 3377.19 344.881 2
0 -2 16 2613.97 262.397 1
0 2 -15 709.963 167.905 2
0 2 -14 5757.06 409.086 2
0 2 -13 8696.32 488.695 2
0 2 -12 259.254 84.2181 2
0 2 -11 53.8244 72.0216 2
0 2 -10 11336.8 491.484 2
0 2 -9 3799.92 265.443 2
0 2 -8 12323.6 471.447 2
0 2 -7 2784.70 202.443 2
0 -2 6 6687.04 275.105 4
0 2 -6 6623.06 298.604 2
0 -2 5 1893.67 136.618 4
0 2 -5 1941.84 151.198 2
0 -2 4 4.79846 27.5361 4
0 2 -4-1.37621 36.4724 2
0 2 -3 2487.72 138.508 2
0 2 -2 58553.9 923.788 2
0 -2 1 21496.6 444.622 3
0 2 -1 20509.7 387.292 2
0 -2 0 73390.1 1151.42 3
0 2 0 73571.2 1017.82 2
0 -2 -1 21542.9 479.879 3
0 2 2 13477.6 235.042 2
0 -2 -2 13626.3 378.181 3
0 -2 -2 13167.6 233.524 2
0 2 3 6854.82 173.262 2
0 -2 -3 6839.36 271.233 3
0 -2 -4 13111.0 409.878 3
0 2 4 12838.6 297.344 2
0 2 5 3161.06 147.473 2
0 -2 -5 3558.71 215.640 3
0 2 6 2777.69 156.534 2
0 -2 -6 2914.75 212.030 3
0 2 7 59252.1 1064.20 2
0 -2 -7 61093.3 1234.56 3
0 2 8 3042.70 195.078 2
0 -2 -8 3207.21 241.775 3
0 2 9 5671.39 285.320 2
0 -2 -9 6115.26 354.928 3
0 2 10 1040.29 129.034 2
0 -2 -10 1105.33 152.904 3
0 -2 -11 6039.66 385.774 3
0 2 11 5440.22 318.468 2
0 2 12 696.335 126.158 2
0 -2 -12 825.367 159.534 3
0 2 13 1652.71 195.279 2
0 -2 -13 1563.87 218.318 3
0 2 14 674.311 149.590 2
0 -2 -14 812.246 163.757 3
0 2 15 1683.73 211.369 2
0 -2 -15 1961.98 257.855 3
0 2 16 715.612 159.062 2
0 2 17 298.640 128.783 2
0 3 -17 302.758 146.777 2
0 3 -16 96.4683 97.7990 2
0 3 -15 725.483 174.258 2
0 3 -14-64.1721 98.2289 2
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0 3 -12 286.068 101.093 2
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0 3 -8 3402.17 256.251 2
0 -3 8 3625.40 239.919 4
0 -3 7 2248.51 181.099 4
0 3 -7 2589.09 203.881 2
0 3 -6 3803.71 234.693 2
0 -3 6 3661.72 222.461 4
0 3 -5 1209.14 120.860 2
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0 3 -4 4526.92 218.382 2
0 3 -3 1602.21 120.530 2
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0 3 -2 17156.5 401.866 2
0 -3 1 29.3742 39.8462 3
0 3 -1 38.6559 19.4395 2
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0 3 2 8530.98 177.123 2
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0 -3 -3 2379.94 185.576 3
0 3 3 2327.78 88.2136 2
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0 3 4 8352.19 211.095 2
0 -3 -5 1561.05 161.469 3
0 3 5 1347.46 90.6131 2
0 3 6 18557.2 431.531 2
0 -3 -6 18535.4 604.003 3
0 3 7 10147.5 324.771 2
0 -3 -7 10318.3 458.087 3
0 -3 -8 4118.85 306.527 3
0 3 8 3871.09 212.058 2
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0 -3 -9 2426.34 239.262 3
0 3 10 3187.33 218.914 2
0 -3 -10 3162.59 287.528 3
0 -3 -11 2635.56 270.316 3
0 3 11 2286.66 198.675 2
0 -3 -12 1166.59 192.496 3
0 3 12 1168.03 149.359 2
0 3 13 503.078 106.080 2
0 -3 -13 392.422 144.707 3
0 -3 -14 1252.95 230.735 3
0 3 14 1186.45 178.302 2
0 -3 -15 1314.65 236.067 3
0 3 15 1185.37 182.198 2
0 -3 -16-55.1542 133.810 3
0 3 16-5.88682 78.2793 2
0 4 -17-19.9627 121.034 2
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0 4 -15 714.938 180.209 2
0 4 -14 1562.50 222.224 2
0 4 -13 48.5651 80.6931 2
0 4 -12 1018.17 167.003 2
0 4 -11 5476.20 381.364 2
0 4 -10-31.9059 70.3901 2
0 4 -9 9456.84 464.169 2
0 -4 9 9382.72 431.450 4
0 -4 8 116.413 64.7985 4
0 4 -8 11.9015 53.7125 2
0 -4 7 17953.8 591.949 4
0 4 -7 18867.0 609.881 2
0 -4 6 385.918 76.7827 4
0 4 -6 452.883 94.5741 2
0 4 -5 14083.1 465.930 2
0 -4 5 14247.6 458.771 3
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0 4 -4 556.384 84.9628 2
0 4 -3 16657.0 453.277 2
0 -4 3 16572.3 494.148 3
0 4 -2 367.656 65.0173 2
0 -4 2 410.697 81.8599 3
0 -4 1 51418.6 1037.66 3
0 4 -1 51688.6 864.010 2
0 -4 0 1141.24 130.288 3
0 4 0 1072.74 74.8742 2
0 4 1 20087.7 374.319 2
0 -4 -1 21119.9 603.311 3
0 -4 -2 1957.95 189.064 3
0 4 2 1867.99 75.9978 2
0 4 3 11777.0 222.940 2
0 -4 -3 13306.1 491.332 3
0 4 4 145.826 31.6772 2
0 -4 -4 221.847 96.7433 3
0 -4 -5 2306.84 218.966 3
0 4 5 2112.31 100.660 2
0 -4 -6 3452.86 282.776 3
0 4 6 3147.53 139.959 2
0 4 7 4330.01 187.672 2
0 -4 -7 4793.53 332.289 3
0 4 8 12.3262 33.6107 2
0 -4 -8 138.313 112.702 3
0 -4 -9-9.77012 81.1706 3
0 4 9 70.6667 37.7936 2
0 -4 -10 64.8114 95.6313 3
0 4 10 104.582 57.3686 2
0 4 11-21.2859 63.7835 2
0 -4 -11-147.040 134.876 3
0 4 12 260.271 78.9745 2
0 -4 -12 215.812 128.888 3
0 -4 -13-23.9556 91.5179 3
0 -4 -14 126.784 118.531 3
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0 5 -16 964.401 220.428 2
0 5 -15 19.6250 97.9266 2
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0 5 -11 11.7960 77.2223 2
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0 -5 10 2147.84 228.343 4
0 -5 9 230.767 89.5407 4
0 5 -9 1.42738 64.5859 2
0 -5 8 2328.18 231.088 4
0 5 -8 2360.27 229.816 2
0 -5 7-34.8711 62.3931 4
0 -5 7-14.3610 43.9138 3
0 5 -7-43.7265 56.5218 2
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0 5 -6 3439.65 255.085 2
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0 5 -5 697.458 104.443 2
0 -5 4 5765.88 307.004 3
0 5 -4 5348.88 275.637 2
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0 -5 3 1306.09 153.689 3
0 -5 2 7957.88 374.974 3
0 5 -2 7621.77 287.780 2
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0 5 -1 4148.68 191.722 2
0 -5 0 4827.00 310.353 3
0 5 0 4303.08 176.771 2
0 5 1 1678.04 91.6334 2
0 -5 -1 2155.24 204.499 3
0 -5 -2 3220.22 269.386 3
0 -5 -3 999.384 158.304 3
0 -5 -4 1796.98 210.607 3
0 -5 -5 2269.10 238.618 3
0 -5 -6 460.071 132.419 3
0 -5 -7 775.106 166.091 3
0 -5 -8 95.7350 106.742 3
0 -5 -9 632.293 194.800 3
0 -5 -10 51.4481 98.9710 3
0 -5 -11 93.3027 101.112 3
0 -5 -12 537.812 178.953 3
0 -5 -13 252.986 145.758 3
0 -5 -14 122.601 123.906 3
0 6 -15 942.823 229.651 2
0 6 -14 2576.23 327.933 2
0 6 -13 558.823 165.070 2
0 6 -12-159.908 104.810 2
0 -6 12 10.0478 86.7703 4
0 -6 11 528.228 135.744 4
0 6 -11 522.354 145.662 2
0 6 -10 68.3993 85.4523 2
0 -6 10 173.635 85.6938 3
0 -6 10 91.1508 88.1635 4
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0 -6 9 265.840 109.225 4
0 6 -9 245.553 109.220 2
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0 -6 7 1648.29 210.181 4
0 -6 6 219.304 81.0544 3
0 6 -6 161.829 79.0538 2
0 -6 5 513.244 110.022 3
0 6 -5 473.757 95.3968 2
0 6 -4 1264.74 140.942 2
0 -6 4 1067.94 154.531 3
0 -6 3 151.667 63.2832 3
0 6 -3 250.280 71.3497 2
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0 6 -2 1477.86 129.284 2
0 -6 1 1150.40 157.713 3
0 6 -1 1107.30 102.995 2
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0 -6 -7 1052.27 198.807 3
0 -6 -8 1777.94 251.111 3
0 -6 -9 227.535 120.606 3
0 -6 -10 1098.29 216.414 3
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0 -6 -12 617.966 184.821 3
0 7 -13 223.644 139.497 2
0 7 -12 841.468 190.541 2
0 -7 12 968.447 204.975 4
0 -7 11 370.012 120.291 3
0 -7 11 322.592 123.851 4
0 7 -11 332.301 122.657 2
0 7 -10 525.402 141.305 2
0 -7 10 515.849 151.370 4
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0 -7 9 454.994 126.663 3
0 -7 9 510.731 138.111 4
0 -7 8-39.2937 89.9124 4
0 -7 8 141.100 96.6508 3
0 7 -8-33.9116 73.6912 2
0 -7 7 180.038 89.5736 3
0 7 -7 61.9305 77.6688 2
0 -7 7-42.8150 89.5318 4
0 7 -6 133.564 77.7350 2
0 -7 6 231.989 107.781 3
0 7 -5 677.414 117.609 2
0 -7 5 485.875 111.177 3
0 7 -4-43.3099 51.7360 2
0 -7 4-98.2368 111.960 3
0 7 -3 840.824 112.416 2
0 -7 3 913.384 144.440 3
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0 -7 0 887.109 165.639 3
0 -7 -1 1206.21 195.698 3
0 -7 -2 1169.64 201.024 3
0 -7 -3 1914.01 253.380 3
0 -7 -4 1123.32 200.142 3
0 -7 -5 1731.70 253.101 3
0 -7 -6 1430.00 231.550 3
0 -7 -7 504.571 169.202 3
0 -7 -8 488.492 162.938 3
0 -7 -9 726.625 202.521 3
0 -7 -10 516.332 202.012 3
0 8 -11 57.0255 94.1714 2
0 -8 11-34.0030 99.5468 4
0 -8 10 1199.70 231.430 4
0 -8 10 994.839 179.093 3
0 8 -10 1309.40 217.658 2
0 8 -9 350.071 125.472 2
0 -8 9 56.4032 99.1434 4
0 -8 9 260.037 106.338 3
0 8 -8 914.861 171.100 2
0 -8 8 960.531 178.899 3
0 -8 8 855.487 201.628 4
0 8 -7 525.071 125.542 2
0 -8 7 622.489 136.642 3
0 -8 7 770.119 175.190 4
0 -8 6 1519.37 209.030 3
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6 5 2 945.956 191.077 2
-6 -5 -2 1116.51 205.176 4
6 5 3 22.9553 100.901 2
-6 -5 -3-14.6617 87.9899 4
6 5 4 684.731 178.993 2
-6 -5 -4 504.066 153.804 4
6 5 5 150.776 125.578 2
-6 -5 -5 15.9528 93.9614 4
6 5 6 176.960 139.916 2
6 6 -5 354.111 146.020 2
-6 -6 5 450.816 180.507 4
6 6 -4 207.412 128.773 2
-6 -6 4 263.254 136.780 4
6 6 -3 247.519 128.537 2
-6 -6 3 357.308 145.536 4
6 6 -2 119.520 95.8133 2
-6 -6 2 125.232 126.960 4
6 6 -1 287.994 140.216 2
-6 -6 1 256.064 128.734 4
6 6 0 126.932 126.243 2
-6 -6 0 213.945 131.244 4
6 6 1 63.9475 112.200 2
-6 -6 -1 16.4443 99.6636 4
6 6 2-40.9690 99.6534 2
-6 -6 -2-17.3155 103.260 4
7 -6 -4 123.256 114.929 3
7 -6 -3 1013.86 222.791 3
7 -6 -2 448.690 168.363 3
7 -6 -1 371.052 131.791 3
7 -6 0 504.841 169.583 3
7 -6 1 302.918 134.366 3
7 -6 1 251.388 116.907 2
7 -6 2-208.111 173.879 3
7 -6 2 254.566 105.950 2
7 -6 3 99.1278 100.975 2
7 -6 4 121.650 105.619 2
7 -6 5-133.805 121.154 2
7 -6 6 180.649 105.726 2
7 -5 -7 683.882 172.718 3
7 -5 -6-1.02744 96.3413 3
7 -5 -5 953.516 204.001 3
7 -5 -4-24.4138 97.4230 3
7 -5 -3 967.901 191.412 3
7 -5 -3 855.462 153.529 2
7 -5 -2 418.616 158.942 3
7 -5 -2 270.790 112.176 2
7 -5 -1 1579.34 250.945 3
7 -5 -1 1695.88 212.308 2
7 -5 0-91.2372 102.850 3
7 -5 0 93.0117 94.3282 2
7 -5 1 1064.66 189.055 2
7 -5 2 121.742 108.535 2
7 -5 3 818.512 168.112 2
7 -5 4 161.235 96.5700 2
7 -5 5-21.9394 108.016 2
7 -5 6-97.0260 116.943 2
7 -5 7-172.854 133.340 2
7 -5 8 1.11481 101.493 2
7 -4 -9-84.2862 90.5940 3
7 -4 -8 270.020 106.981 3
7 -4 -7-40.1932 94.6991 3
7 -4 -7 54.0479 74.1042 2
7 -4 -6 383.893 129.671 3
7 -4 -6 363.237 113.767 2
7 -4 -5 58.2514 81.8838 3
7 -4 -5 189.767 108.542 2
7 -4 -4 649.247 159.296 3
7 -4 -4 781.097 150.445 2
7 -4 -3 163.143 88.3158 3
7 -4 -3 64.2572 84.1630 2
7 -4 -2 132.769 100.093 3
7 -4 -2 303.275 111.838 2
7 -4 -1 1816.69 229.628 2
7 -4 0 1157.17 189.531 2
7 -4 1 3028.53 298.900 2
7 -4 2 373.456 130.589 2
7 -4 3 477.578 146.480 2
7 -4 4 466.241 131.981 2
7 -4 5 1344.59 219.363 2
7 -4 6 413.238 137.031 2
7 -4 7 792.085 176.077 2
7 -4 8-196.748 145.442 2
7 -4 9 1269.41 235.596 2
7 -3 -10 3.53284 81.2367 2
-7 3 10 1.27557 99.2804 1
7 -3 -9 403.668 127.244 2
-7 3 9 257.410 116.807 1
7 -3 -8-6.74538 83.9957 3
7 -3 -8 205.425 96.5925 2
-7 3 8 86.7439 98.0666 1
7 -3 -7 277.976 98.0945 3
7 -3 -7 566.134 136.551 2
-7 3 7 581.354 155.094 1
7 -3 -6 445.452 124.327 3
7 -3 -6 347.964 111.617 2
-7 3 6 211.907 85.1699 1
7 -3 -5 301.902 104.412 3
-7 3 5 52.3131 69.0408 1
7 -3 -5 176.192 126.460 2
-7 3 4 188.193 99.3054 1
7 -3 -4 504.430 133.936 3
7 -3 -4 232.623 103.149 2
-7 3 3 410.720 113.969 1
7 -3 -3 418.397 127.461 3
7 -3 -3 346.358 104.389 2
-7 3 2 947.030 165.572 1
7 -3 -2 1100.86 190.061 2
-7 3 1-20.0154 55.9641 1
7 -3 -1-158.272 131.523 2
7 -3 0 2507.95 272.463 2
7 -3 1 12.7646 76.6704 2
7 -3 2 3032.33 310.088 2
7 -3 3 76.1562 90.4581 2
7 -3 4 2741.60 299.354 2
7 -3 5-25.0203 99.8147 2
7 -3 6 2504.13 288.874 2
7 -3 7-16.7040 114.015 2
7 -3 8 1114.56 208.282 2
7 -3 9-227.859 127.315 2
7 -3 10 1062.54 240.616 2
7 -2 -11 418.111 149.181 2
-7 2 11 599.347 190.352 1
-7 2 10 755.086 192.145 1
7 -2 -10 1117.21 210.202 2
-7 2 9 650.509 174.528 1
7 -2 -9 594.380 157.192 2
-7 2 8 2351.12 302.695 1
7 -2 -8 2678.93 287.177 2
7 -2 -7 2077.95 213.130 3
-7 2 7 1836.71 265.960 1
7 -2 -7 2401.25 270.940 2
7 -2 -6 227.744 97.7633 3
-7 2 6 232.659 97.5098 1
7 -2 -6 170.152 115.795 2
-7 2 5 416.853 129.260 1
7 -2 -5 520.281 127.010 3
7 -2 -5 770.578 159.505 2
7 -2 -4 4143.42 342.779 2
-7 2 4 3345.36 316.086 1
7 -2 -4 3964.08 308.880 3
-7 2 3 276.980 103.431 1
7 -2 -3 387.324 114.130 2
7 -2 -2 248.678 118.468 2
-7 2 2 186.226 92.7628 1
7 -2 -1 3560.99 327.651 2
-7 2 1 2530.51 247.846 1
-7 2 0 208.324 81.6892 1
7 -2 0 469.698 142.530 2
-7 2 -1 207.200 73.4254 1
7 -2 1 119.196 78.5478 2
-7 2 -2 95.8618 52.9054 1
7 -2 2 317.202 130.932 2
7 -2 3 718.709 166.510 2
7 -2 4 15.0160 84.5066 2
7 -2 5 171.571 121.518 2
7 -2 6 1819.99 250.460 2
7 -2 7 108.956 96.0689 2
7 -2 8 1849.65 262.438 2
7 -2 9 61.0191 97.5267 2
7 -2 10 303.937 146.303 2
7 -1 -11 313.556 139.230 2
-7 1 11 223.363 134.511 1
-7 1 10 1324.46 244.939 1
7 -1 -10 1286.52 222.945 2
7 -1 -9 112.870 116.311 2
-7 1 9 115.696 104.545 1
7 -1 -8 2204.76 270.327 2
-7 1 8 2394.36 300.094 1
-7 1 7 236.584 127.471 1
7 -1 -7 86.4543 106.896 2
-7 1 6 2153.53 273.905 1
7 -1 -6 2044.58 268.037 2
7 -1 -5 306.837 95.9788 3
7 -1 -5 515.289 153.225 2
-7 1 5 394.800 141.177 1
7 -1 -4 2195.69 268.742 2
-7 1 4 1949.54 245.889 1
7 -1 -3 508.428 138.419 2
-7 1 3 652.596 151.396 1
7 -1 -2 3067.57 305.338 2
-7 1 2 3081.86 285.876 1
-7 1 1 202.131 84.4858 1
7 -1 -1 376.130 139.530 2
-7 1 0-15.3950 61.1100 1
7 -1 0 214.460 128.394 2
7 -1 1 216.913 157.479 2
-7 1 -1 45.7482 55.9714 1
-7 1 -2 910.742 127.723 1
7 -1 2 1789.13 248.888 2
7 -1 3 182.694 116.471 2
7 -1 4 52.6449 122.753 2
7 -1 5 635.427 170.839 2
7 -1 6 539.711 166.958 2
7 -1 7 618.452 172.735 2
7 -1 8-52.9257 104.716 2
7 -1 9 642.209 176.264 2
7 -1 10 29.0116 133.067 2
7 -1 11 604.945 189.816 2
7 0 -12 128.076 99.8117 2
-7 0 12-25.5047 121.930 1
7 0 -11 353.671 145.948 2
7 0 -10 381.698 152.217 2
7 0 -9 513.552 155.400 2
7 0 -8 265.358 104.863 2
7 0 -7 2264.17 275.631 2
7 0 -6 2314.50 280.241 2
7 0 -5 1465.09 229.768 2
7 0 -4 239.869 112.251 2
7 0 -3 698.271 147.257 2
7 0 -2 1267.96 207.851 2
7 0 -1 5494.45 439.243 2
7 0 0 9522.54 558.193 2
7 0 1 328.813 146.138 2
7 0 2 595.840 168.598 2
7 0 3 4482.82 390.765 2
7 0 4 160.196 107.471 2
7 0 5 56.5642 96.0356 2
7 0 6 2681.88 317.491 2
7 0 7-47.6796 99.4942 2
7 0 8 81.9798 128.173 2
7 0 9-224.149 148.121 2
7 0 10 305.623 149.409 2
7 1 -11 407.389 159.197 2
7 1 -10 171.553 148.568 2
7 1 -9 894.059 190.761 2
7 1 -8 165.944 100.353 2
7 1 -7 1578.02 240.776 2
7 1 -6 342.059 147.095 2
7 1 -5 1853.54 246.050 2
7 1 -4 269.082 122.488 2
7 1 -3 2422.70 284.321 2
7 1 -2 864.771 193.000 2
7 1 -1 6799.45 471.253 2
7 1 0 324.909 130.096 2
7 1 1 1492.22 248.199 2
7 1 2 1068.32 228.753 2
7 1 3 3913.54 375.906 2
7 1 4 538.407 177.291 2
7 1 5 2235.00 300.763 2
7 1 6 541.728 158.929 2
7 1 7 355.131 168.309 2
7 1 8-90.5268 111.475 2
7 1 9 512.645 164.032 2
7 1 10-174.077 145.153 2
7 2 -11 166.517 147.826 2
7 2 -10 396.422 157.735 2
7 2 -9-165.157 123.444 2
7 2 -8 1309.95 232.788 2
7 2 -7 701.240 172.049 2
7 2 -6 1061.48 217.083 2
7 2 -5 176.285 125.835 2
7 2 -4 711.225 169.877 2
7 2 -3 170.530 99.7013 2
7 2 -2 435.019 156.733 2
7 2 -1 360.556 143.489 2
7 2 0 1719.66 256.460 2
7 2 1 1268.94 228.769 2
7 2 2 1792.51 262.178 2
7 2 3 327.384 130.699 2
7 2 4-2.13442 110.253 2
7 2 5 1162.46 219.753 2
7 2 6 577.420 193.251 2
7 2 7 726.679 191.126 2
7 2 8 187.050 138.102 2
7 2 9 369.260 159.979 2
7 3 -10 63.8652 140.458 2
7 3 -9 640.393 175.296 2
7 3 -8 152.616 124.079 2
7 3 -7 469.735 146.937 2
7 3 -6-12.0517 100.492 2
7 3 -5 496.458 167.437 2
7 3 -4-76.3559 98.5768 2
7 3 -3 621.544 182.210 2
7 3 -2 145.301 123.975 2
7 3 -1 153.188 123.484 2
7 3 0 475.511 141.976 2
7 3 1 58.3631 103.822 2
7 3 2 285.409 130.593 2
7 3 3 111.335 124.757 2
7 3 4 68.9976 95.6913 2
7 3 5 9.12320 102.588 2
7 3 6 875.462 218.509 2
7 3 7 218.336 135.463 2
7 4 -8 729.314 184.553 2
7 4 -7-90.5017 123.634 2
7 4 -6 78.7781 93.1287 2
7 4 -5 557.192 176.254 2
7 4 -4 270.679 132.810 2
7 4 -3 740.734 202.393 2
7 4 -2 102.147 116.977 2
7 4 -1 590.344 153.069 2
7 4 0 67.5942 117.185 2
7 4 1 988.937 206.871 2
7 4 2 376.160 146.288 2
7 4 3 491.421 159.826 2
7 4 4-81.1088 115.096 2
7 4 5 284.065 158.443 2
7 5 -4 450.324 174.702 2
7 5 -3 191.734 137.510 2
7 5 -2 698.099 196.601 2
7 5 -1-49.0134 111.371 2
7 5 0 474.058 169.219 2
8 -5 -2-117.839 128.958 3
8 -5 -2 267.051 115.077 2
8 -5 -1 746.050 193.425 3
8 -5 -1 841.965 176.251 2
8 -5 0-62.5981 140.212 3
8 -5 0 66.8222 113.814 2
8 -5 1 311.149 143.842 2
8 -5 2-65.7668 94.3784 2
8 -5 3 311.635 145.963 2
8 -4 -5 473.948 155.692 3
8 -4 -5 547.437 141.860 2
8 -4 -4 879.935 183.083 3
8 -4 -4 866.917 174.176 2
8 -4 -3 914.293 196.139 3
8 -4 -3 700.604 157.673 2
8 -4 -2 595.987 163.490 3
8 -4 -2 318.348 130.963 2
8 -4 -1 809.807 202.381 3
8 -4 -1 1054.08 201.223 2
8 -4 0 237.890 123.874 2
8 -4 1 1359.97 228.189 2
8 -4 2 662.966 174.882 2
8 -4 3 791.992 191.120 2
8 -4 4 306.247 157.690 2
8 -4 5 652.775 191.583 2
8 -4 6 60.7904 98.2953 2
-8 3 7-2.39688 104.945 1
8 -3 -7-35.4172 100.336 2
8 -3 -6 654.680 153.919 3
-8 3 6 558.035 168.438 1
8 -3 -6 613.887 161.504 2
-8 3 5-80.0224 87.0432 1
8 -3 -5-43.6380 81.6642 3
-8 3 4 1008.40 187.052 1
8 -3 -4 1237.28 201.107 3
8 -3 -4 1321.04 227.590 2
-8 3 3 68.8838 99.2618 1
8 -3 -3 76.5880 86.9790 3
8 -3 -3 118.607 90.7176 2
-8 3 2 2049.38 244.916 1
8 -3 -2 2391.54 291.020 2
8 -3 -1-34.9508 102.105 2
-8 3 1 136.136 98.3690 1
8 -3 0 2113.14 284.302 2
8 -3 1-82.7172 105.859 2
8 -3 2 2615.86 319.283 2
8 -3 3 111.327 117.750 2
8 -3 4 1693.69 270.961 2
8 -3 5-123.531 121.130 2
8 -3 6 865.722 202.519 2
8 -3 7-103.623 124.712 2
-8 2 8 492.713 158.464 1
8 -2 -8 397.398 138.651 2
-8 2 7 49.2000 84.2846 1
8 -2 -7 442.701 148.337 2
-8 2 6 13.5905 80.4177 1
8 -2 -6-6.08019 88.8757 2
-8 2 5 515.223 150.297 1
8 -2 -5 454.034 127.958 3
8 -2 -5 457.934 160.426 2
8 -2 -4 35.8336 75.8365 3
8 -2 -4-110.232 119.617 2
-8 2 4-18.9494 72.4969 1
8 -2 -3 924.979 189.254 2
-8 2 3 783.419 167.156 1
8 -2 -2 168.250 120.819 2
-8 2 2 28.5741 100.838 1
8 -2 -1 526.041 156.511 2
-8 2 1 476.471 125.631 1
-8 2 0 661.178 138.576 1
8 -2 0 975.646 202.201 2
8 -2 1-152.055 130.037 2
8 -2 2 441.810 170.522 2
8 -2 3 1296.22 252.756 2
8 -2 4 511.622 171.913 2
8 -2 5 437.957 159.684 2
8 -2 6 1105.44 219.323 2
8 -2 7 212.439 136.010 2
8 -1 -9 9.98891 109.448 2
-8 1 9 59.4468 116.109 1
-8 1 8 529.187 181.260 1
8 -1 -8 513.166 160.679 2
-8 1 7-129.517 120.209 1
8 -1 -7 109.266 106.956 2
-8 1 6 311.982 125.584 1
8 -1 -6 692.394 178.153 2
8 -1 -5-13.6789 110.926 2
-8 1 5-70.1105 78.0130 1
8 -1 -4 687.604 186.340 2
-8 1 4 634.403 159.734 1
-8 1 3 259.462 115.370 1
8 -1 -3 169.279 149.313 2
-8 1 2 513.019 145.881 1
8 -1 -2 679.358 177.745 2
8 -1 -1 172.693 118.291 2
-8 1 1 232.721 94.4249 1
8 -1 0 102.835 113.824 2
-8 1 0-79.1889 76.6872 1
-8 1 -1 229.449 87.4637 1
8 -1 1 38.5908 102.118 2
8 -1 2 85.1968 106.376 2
8 -1 3 1470.05 257.679 2
8 -1 4 102.577 131.115 2
8 -1 5 865.597 211.217 2
8 -1 6 133.414 137.780 2
8 -1 7 505.144 188.170 2
8 0 -9 610.368 174.495 2
8 0 -8 1257.89 228.994 2
8 0 -7-43.8388 98.1150 2
8 0 -6 219.223 121.282 2
8 0 -5 645.761 180.796 2
8 0 -4 2939.06 352.106 2
8 0 -3 1367.50 250.187 2
8 0 -2 1730.85 255.025 2
8 0 -1-73.4669 96.2787 2
8 0 0 509.841 167.904 2
8 0 1 330.515 161.537 2
8 0 2 1665.58 267.538 2
8 0 3 157.364 143.595 2
8 0 4 1599.57 270.102 2
8 0 5-45.4955 108.117 2
8 0 6 667.893 195.344 2
8 0 7 178.387 145.820 2
8 1 -8-11.9303 109.032 2
8 1 -7 714.522 182.935 2
8 1 -6 133.852 112.331 2
8 1 -5 1449.12 250.148 2
8 1 -4 328.585 137.769 2
8 1 -3 3288.07 358.723 2
8 1 -2 115.041 125.976 2
8 1 -1 542.201 169.897 2
8 1 0 151.527 127.175 2
8 1 1 1378.13 260.302 2
8 1 2 216.827 136.712 2
8 1 3 1601.22 258.818 2
8 1 4-64.5135 114.942 2
8 1 5 258.804 164.429 2
8 1 6 145.325 142.458 2
8 2 -7 38.0857 105.909 2
8 2 -6-13.4050 102.259 2
8 2 -5 461.816 168.664 2
8 2 -4 893.610 211.908 2
8 2 -3 168.537 134.738 2
8 2 -2 924.878 216.866 2
8 2 -1 1282.99 268.696 2
8 2 0 15.4814 96.7745 2
8 2 1 174.234 125.932 2
8 2 2 359.315 177.575 2
8 2 3 1621.50 290.704 2
8 2 4 479.257 189.332 2
8 2 5 69.5109 112.412 2
8 3 -5-68.0562 107.574 2
8 3 -4 216.015 139.119 2
8 3 -3 392.791 156.859 2
8 3 -2 855.565 215.419 2
8 3 -1-58.0483 116.469 2
8 3 0-249.297 190.475 2
8 3 1-26.2405 106.154 2
8 3 2 888.806 212.284 2
9 -2 -1 382.940 159.490 2
9 -2 0 295.938 155.504 2
-9 1 2 4.93753 82.6545 1
9 -1 -2 1.24079 110.566 2
9 -1 -1 256.802 143.530 2
9 -1 0-60.7190 134.449 2
9 -1 1 347.918 157.719 2
9 0 -1 68.2064 148.715 2
0 0 0 0.00 0.00 0
TITL x1400a in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 7.516406 7.800181 15.115605 96.1723 92.0520 96.2842
ZERR 10.00 0.000466 0.000521 0.001014 0.0055 0.0053 0.0053
LATT 1
SFAC C H N O Cl Zn
UNIT 10.00 10.00 10.00 10.00 10.00 10.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 69643
_shelx_res_file
;
TITL x1400a_a.res in P-1
x1400a.res
created by SHELXL-2018/1 at 12:44:39 on 24-Jan-2022
REM Old TITL x1400a_a.res in P1
REM SHELXT solution in P-1
REM R1 0.124, Rweak 0.007, Alpha 0.059, Orientation as input
REM Formula found by SHELXT: C18 N2 O2 Cl2 Zn
CELL 0.71073 7.516406 7.800181 15.115605 96.1723 92.052 96.2842
ZERR 2 0.000466 0.000521 0.001014 0.0055 0.0053 0.0053
LATT 1
SFAC C H Cl N O Zn
UNIT 36 28 4 4 4 2
L.S. 4
PLAN 1
BOND $H
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.051900 0.043900
FVAR 2.87804
ZN1 6 0.941352 0.673814 0.234264 11.00000 0.04317 0.05754 =
0.04208 0.00624 0.00366 0.01092
CL2 3 1.102146 0.473874 0.277903 11.00000 0.06992 0.07173 =
0.05645 0.01265 -0.00255 0.02938
CL1 3 1.053709 0.948141 0.266289 11.00000 0.08788 0.05720 =
0.06277 -0.00271 0.00644 0.00934
O2 5 0.899572 0.620419 0.104450 11.00000 0.04486 0.06994 =
0.04533 0.00528 -0.00294 0.01941
O1 5 0.693354 0.631943 0.276901 11.00000 0.04881 0.10062 =
0.03770 0.00182 0.01132 0.00506
N2 4 0.765944 0.662762 0.053823 11.00000 0.04034 0.04640 =
0.04406 0.00737 0.00317 0.00672
N1 4 0.649693 0.671072 0.361897 11.00000 0.03665 0.06355 =
0.03943 0.01104 0.00532 0.00063
C1 1 0.493690 0.727467 0.376928 11.00000 0.03864 0.05849 =
0.04486 0.01171 -0.00231 0.00076
AFIX 43
H1 2 0.417826 0.742590 0.329117 11.00000 -1.20000
AFIX 0
C16 1 0.341878 0.848054 0.068414 11.00000 0.05069 0.05783 =
0.06259 0.01609 0.01295 0.01065
AFIX 43
H16 2 0.340539 0.880666 0.129381 11.00000 -1.20000
AFIX 0
C10 1 0.773510 0.617665 -0.036555 11.00000 0.05150 0.05113 =
0.03986 0.00478 0.00432 0.00859
AFIX 43
H10 2 0.870860 0.566543 -0.059286 11.00000 -1.20000
AFIX 0
C2 1 0.440340 0.765119 0.464361 11.00000 0.04031 0.04662 =
0.04647 0.00716 0.00306 0.00307
C7 1 0.557274 0.741923 0.535514 11.00000 0.04601 0.04782 =
0.04193 0.01347 0.00187 0.00072
C11 1 0.637804 0.648503 -0.091976 11.00000 0.06187 0.06010 =
0.04057 0.00190 0.00498 0.00822
AFIX 43
H11 2 0.643301 0.618191 -0.152943 11.00000 -1.20000
AFIX 0
C18 1 0.632650 0.738215 0.087484 11.00000 0.05088 0.04881 =
0.04078 0.00783 0.00239 0.00825
AFIX 43
H18 2 0.633820 0.769454 0.148655 11.00000 -1.20000
AFIX 0
C6 1 0.500999 0.781563 0.623571 11.00000 0.07396 0.07545 =
0.03930 0.01311 0.00257 0.01088
AFIX 43
H6 2 0.575863 0.767927 0.672033 11.00000 -1.20000
AFIX 0
C8 1 0.721640 0.680516 0.515219 11.00000 0.04266 0.06988 =
0.04830 0.01863 -0.00407 0.00729
AFIX 43
H8 2 0.801520 0.663881 0.561100 11.00000 -1.20000
AFIX 0
C3 1 0.272346 0.825462 0.480652 11.00000 0.04410 0.06491 =
0.05360 0.00636 0.00165 0.00846
AFIX 43
H3 2 0.195615 0.841291 0.433315 11.00000 -1.20000
AFIX 0
C17 1 0.485531 0.773837 0.032808 11.00000 0.04251 0.04469 =
0.04705 0.01086 0.00772 0.00060
C9 1 0.764411 0.645634 0.430162 11.00000 0.04214 0.07346 =
0.05058 0.01397 0.00599 0.01174
AFIX 43
H9 2 0.873034 0.603814 0.417646 11.00000 -1.20000
AFIX 0
C14 1 0.203433 0.827753 -0.079102 11.00000 0.05161 0.06905 =
0.08807 0.03008 -0.01072 0.00634
AFIX 43
H14 2 0.108847 0.849968 -0.115940 11.00000 -1.20000
AFIX 0
C12 1 0.490562 0.724406 -0.059793 11.00000 0.04688 0.03724 =
0.05598 0.00928 0.00313 0.00058
C15 1 0.201161 0.873196 0.012949 11.00000 0.04213 0.06649 =
0.08977 0.03077 0.00611 0.01188
AFIX 43
H15 2 0.102906 0.921058 0.036766 11.00000 -1.20000
AFIX 0
C5 1 0.339534 0.838932 0.637482 11.00000 0.07999 0.07561 =
0.05047 0.00863 0.02171 0.01332
AFIX 43
H5 2 0.304849 0.864656 0.695408 11.00000 -1.20000
AFIX 0
C4 1 0.224173 0.859943 0.565516 11.00000 0.05848 0.06811 =
0.06192 0.00246 0.01201 0.01274
AFIX 43
H4 2 0.113135 0.898061 0.576242 11.00000 -1.20000
AFIX 0
C13 1 0.340260 0.752611 -0.114803 11.00000 0.06419 0.06330 =
0.05648 0.01406 -0.01133 0.00267
AFIX 43
H13 2 0.337385 0.718600 -0.175771 11.00000 -1.20000
AFIX 0
HKLF 4
REM x1400a_a.res in P-1
REM R1 = 0.0488 for 2357 Fo > 4sig(Fo) and 0.0747 for all 3207 data
REM 226 parameters refined using 0 restraints
END
WGHT 0.0519 0.0439
REM Highest difference peak 0.546, deepest hole -0.299, 1-sigma level 0.074
Q1 1 0.9318 0.8821 0.2360 11.00000 0.05 0.55
;
_shelx_res_checksum 96581
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
Zn Zn1 0.94135(7) 0.67381(7) 0.23426(3) 0.0471(2) Uani d 1 . .
Cl Cl2 1.10215(18) 0.47387(17) 0.27790(8) 0.0642(4) Uani d 1 . .
Cl Cl1 1.0537(2) 0.94814(17) 0.26629(9) 0.0698(4) Uani d 1 . .
O O2 0.8996(4) 0.6204(4) 0.10445(19) 0.0526(8) Uani d 1 . .
O O1 0.6934(4) 0.6319(5) 0.27690(19) 0.0628(9) Uani d 1 . .
N N2 0.7659(5) 0.6628(4) 0.0538(2) 0.0433(9) Uani d 1 . .
N N1 0.6497(5) 0.6711(5) 0.3619(2) 0.0465(9) Uani d 1 . .
C C1 0.4937(6) 0.7275(6) 0.3769(3) 0.0474(11) Uani d 1 . .
H H1 0.417826 0.742590 0.329117 0.057 Uiso calc 1 . .
C C16 0.3419(7) 0.8481(6) 0.0684(3) 0.0558(12) Uani d 1 . .
H H16 0.340539 0.880666 0.129381 0.067 Uiso calc 1 . .
C C10 0.7735(6) 0.6177(6) -0.0366(3) 0.0473(11) Uani d 1 . .
H H10 0.870860 0.566543 -0.059286 0.057 Uiso calc 1 . .
C C2 0.4403(6) 0.7651(5) 0.4644(3) 0.0444(10) Uani d 1 . .
C C7 0.5573(6) 0.7419(5) 0.5355(3) 0.0450(11) Uani d 1 . .
C C11 0.6378(7) 0.6485(6) -0.0920(3) 0.0543(12) Uani d 1 . .
H H11 0.643301 0.618191 -0.152943 0.065 Uiso calc 1 . .
C C18 0.6327(6) 0.7382(6) 0.0875(3) 0.0464(11) Uani d 1 . .
H H18 0.633820 0.769454 0.148655 0.056 Uiso calc 1 . .
C C6 0.5010(8) 0.7816(7) 0.6236(3) 0.0622(14) Uani d 1 . .
H H6 0.575863 0.767927 0.672033 0.075 Uiso calc 1 . .
C C8 0.7216(6) 0.6805(6) 0.5152(3) 0.0528(12) Uani d 1 . .
H H8 0.801520 0.663881 0.561100 0.063 Uiso calc 1 . .
C C3 0.2723(6) 0.8255(6) 0.4807(3) 0.0541(12) Uani d 1 . .
H H3 0.195615 0.841291 0.433315 0.065 Uiso calc 1 . .
C C17 0.4855(6) 0.7738(5) 0.0328(3) 0.0445(11) Uani d 1 . .
C C9 0.7644(6) 0.6456(6) 0.4302(3) 0.0544(12) Uani d 1 . .
H H9 0.873034 0.603814 0.417646 0.065 Uiso calc 1 . .
C C14 0.2034(7) 0.8278(7) -0.0791(4) 0.0684(15) Uani d 1 . .
H H14 0.108847 0.849968 -0.115940 0.082 Uiso calc 1 . .
C C12 0.4906(6) 0.7244(5) -0.0598(3) 0.0467(11) Uani d 1 . .
C C15 0.2012(7) 0.8732(7) 0.0129(4) 0.0640(14) Uani d 1 . .
H H15 0.102906 0.921058 0.036766 0.077 Uiso calc 1 . .
C C5 0.3395(8) 0.8389(7) 0.6375(3) 0.0678(15) Uani d 1 . .
H H5 0.304849 0.864656 0.695408 0.081 Uiso calc 1 . .
C C4 0.2242(7) 0.8599(7) 0.5655(3) 0.0626(14) Uani d 1 . .
H H4 0.113135 0.898061 0.576242 0.075 Uiso calc 1 . .
C C13 0.3403(7) 0.7526(7) -0.1148(3) 0.0615(13) Uani d 1 . .
H H13 0.337385 0.718600 -0.175771 0.074 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.0432(3) 0.0575(4) 0.0421(3) 0.0109(2) 0.0037(2) 0.0062(2)
Cl2 0.0699(9) 0.0717(8) 0.0564(7) 0.0294(7) -0.0025(6) 0.0127(6)
Cl1 0.0879(11) 0.0572(8) 0.0628(8) 0.0093(7) 0.0064(7) -0.0027(6)
O2 0.045(2) 0.070(2) 0.0453(17) 0.0194(16) -0.0029(15) 0.0053(15)
O1 0.049(2) 0.101(3) 0.0377(17) 0.0051(18) 0.0113(15) 0.0018(17)
N2 0.040(2) 0.046(2) 0.044(2) 0.0067(17) 0.0032(17) 0.0074(17)
N1 0.037(2) 0.064(2) 0.039(2) 0.0006(17) 0.0053(17) 0.0110(18)
C1 0.039(3) 0.058(3) 0.045(2) 0.001(2) -0.002(2) 0.012(2)
C16 0.051(3) 0.058(3) 0.063(3) 0.011(2) 0.013(3) 0.016(2)
C10 0.051(3) 0.051(3) 0.040(2) 0.009(2) 0.004(2) 0.005(2)
C2 0.040(3) 0.047(3) 0.046(2) 0.003(2) 0.003(2) 0.007(2)
C7 0.046(3) 0.048(3) 0.042(2) 0.001(2) 0.002(2) 0.013(2)
C11 0.062(3) 0.060(3) 0.041(2) 0.008(2) 0.005(2) 0.002(2)
C18 0.051(3) 0.049(3) 0.041(2) 0.008(2) 0.002(2) 0.008(2)
C6 0.074(4) 0.075(4) 0.039(3) 0.011(3) 0.003(3) 0.013(2)
C8 0.043(3) 0.070(3) 0.048(3) 0.007(2) -0.004(2) 0.019(2)
C3 0.044(3) 0.065(3) 0.054(3) 0.008(2) 0.002(2) 0.006(2)
C17 0.043(3) 0.045(3) 0.047(3) 0.001(2) 0.008(2) 0.011(2)
C9 0.042(3) 0.073(3) 0.051(3) 0.012(2) 0.006(2) 0.014(2)
C14 0.052(3) 0.069(4) 0.088(4) 0.006(3) -0.011(3) 0.030(3)
C12 0.047(3) 0.037(2) 0.056(3) 0.0006(19) 0.003(2) 0.009(2)
C15 0.042(3) 0.066(3) 0.090(4) 0.012(2) 0.006(3) 0.031(3)
C5 0.080(4) 0.076(4) 0.050(3) 0.013(3) 0.022(3) 0.009(3)
C4 0.058(3) 0.068(3) 0.062(3) 0.013(3) 0.012(3) 0.002(3)
C13 0.064(4) 0.063(3) 0.056(3) 0.003(3) -0.011(3) 0.014(2)
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
Cl1 Zn1 Cl2 . . 117.35(6) ?
O2 Zn1 Cl2 . . 106.39(9) ?
O2 Zn1 Cl1 . . 109.57(10) ?
O2 Zn1 O1 . . 101.78(13) ?
O1 Zn1 Cl2 . . 109.07(12) ?
O1 Zn1 Cl1 . . 111.43(11) ?
N2 O2 Zn1 . . 127.6(2) ?
N1 O1 Zn1 . . 124.0(3) ?
O2 N2 C10 . . 115.9(3) ?
C18 N2 O2 . . 122.4(4) ?
C18 N2 C10 . . 121.6(4) ?
O1 N1 C9 . . 119.7(4) ?
C1 N1 O1 . . 118.8(4) ?
C1 N1 C9 . . 121.5(4) ?
N1 C1 H1 . . 119.6 ?
N1 C1 C2 . . 120.8(4) ?
C2 C1 H1 . . 119.6 ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C15 C16 C17 . . 119.3(5) ?
N2 C10 H10 . . 120.3 ?
C11 C10 N2 . . 119.4(4) ?
C11 C10 H10 . . 120.3 ?
C1 C2 C3 . . 120.8(4) ?
C7 C2 C1 . . 118.6(4) ?
C7 C2 C3 . . 120.5(4) ?
C2 C7 C6 . . 117.7(4) ?
C2 C7 C8 . . 117.9(4) ?
C8 C7 C6 . . 124.3(4) ?
C10 C11 H11 . . 119.2 ?
C10 C11 C12 . . 121.5(4) ?
C12 C11 H11 . . 119.2 ?
N2 C18 H18 . . 119.1 ?
N2 C18 C17 . . 121.7(4) ?
C17 C18 H18 . . 119.1 ?
C7 C6 H6 . . 119.7 ?
C5 C6 C7 . . 120.7(5) ?
C5 C6 H6 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C9 C8 C7 . . 120.6(4) ?
C9 C8 H8 . . 119.7 ?
C2 C3 H3 . . 120.2 ?
C4 C3 C2 . . 119.6(5) ?
C4 C3 H3 . . 120.2 ?
C16 C17 C18 . . 121.8(4) ?
C16 C17 C12 . . 121.2(4) ?
C12 C17 C18 . . 116.9(4) ?
N1 C9 H9 . . 119.7 ?
C8 C9 N1 . . 120.5(4) ?
C8 C9 H9 . . 119.7 ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C13 C14 C15 . . 120.8(5) ?
C11 C12 C17 . . 118.8(4) ?
C11 C12 C13 . . 123.8(4) ?
C17 C12 C13 . . 117.4(4) ?
C16 C15 C14 . . 120.8(5) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C6 C5 C4 . . 120.7(5) ?
C4 C5 H5 . . 119.6 ?
C3 C4 C5 . . 120.8(5) ?
C3 C4 H4 . . 119.6 ?
C5 C4 H4 . . 119.6 ?
C14 C13 C12 . . 120.4(5) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
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
Zn1 Cl2 . 2.2147(13) ?
Zn1 Cl1 . 2.2088(14) ?
Zn1 O2 . 1.968(3) ?
Zn1 O1 . 1.999(3) ?
O2 N2 . 1.332(4) ?
O1 N1 . 1.349(4) ?
N2 C10 . 1.378(5) ?
N2 C18 . 1.308(5) ?
N1 C1 . 1.316(5) ?
N1 C9 . 1.366(6) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.405(6) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.379(6) ?
C16 C15 . 1.370(7) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.355(6) ?
C2 C7 . 1.404(6) ?
C2 C3 . 1.416(6) ?
C7 C6 . 1.424(6) ?
C7 C8 . 1.405(6) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.390(6) ?
C18 H18 . 0.9300 ?
C18 C17 . 1.426(6) ?
C6 H6 . 0.9300 ?
C6 C5 . 1.354(7) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.343(6) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.353(6) ?
C17 C12 . 1.414(6) ?
C9 H9 . 0.9300 ?
C14 H14 . 0.9300 ?
C14 C15 . 1.400(7) ?
C14 C13 . 1.340(7) ?
C12 C13 . 1.429(7) ?
C15 H15 . 0.9300 ?
C5 H5 . 0.9300 ?
C5 C4 . 1.401(7) ?
C4 H4 . 0.9300 ?
C13 H13 . 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cg1 Cg1 3.928(4) . 2_666 yes
Cg1 Cg3 3.966(3) . 2_666 yes
Cg1 Cg3 3.835(3) . 2_676 yes
Cg2 Cg2 3.437(3) . 2_665 yes
Cg3 Cg3 3.845(4) . 2_676 yes
Cg4 Cg4 3.681(4) . 2_675 yes
Cg4 Cg2 3.940(3) . 2_665 yes
Cg4 Cg2 3.906(3) . 2_675 yes