#------------------------------------------------------------------------------
#$Date: 2024-08-24 05:18:55 +0300 (Sat, 24 Aug 2024) $
#$Revision: 294212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312588.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_2312588
loop_
_publ_author_name
'Dival, Bruno'
'Pitinato, Leonardo'
'Develly, Letícia'
'Oliveira, Willian X. C.'
_publ_section_title
;
 Crystal structures of two unexpected products of vicinal diamines left to
 crystallize in acetone.
;
_journal_coeditor_code           EF3057
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007320
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C26 H31 N4 O4 S2 +, Cl 1, 0.3H2 O1'
_chemical_formula_moiety         'C26 H31 N4 O4 S2 +, Cl 1, 0.3(H2 O1)'
_chemical_formula_sum            'C26 H31.6 Cl N4 O4.3 S2'
_chemical_formula_weight         568.52
_chemical_name_systematic
'2,2,4-Trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5<i>H</i>-1,5-benzodiazepin-1-ium chloride 0.3-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 103.667(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0993(2)
_cell_length_b                   13.4307(2)
_cell_length_c                   17.3586(3)
_cell_measurement_reflns_used    11735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.1200
_cell_measurement_theta_min      3.7270
_cell_volume                     2740.94(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXL2019 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus et al., 2007)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24340
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.676
_diffrn_reflns_theta_min         3.760
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4787
_reflns_number_total             5837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3057sup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H31.60 Cl N4 O4.30 S2'
_cod_database_code               2312588
_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 74.9474 35.1407  28
   0   0   2 252836. 8243.44  28
   0   0   3 45.3478 98.9962  28
   0   0   4 88820.6 3174.94  28
   0   0   5-38.5194 116.691  31
   0   0   5-38.8450 149.563  28
   0   0   6 992.964 253.963  31
   0   0   6 1332.66 258.707  28
   0   0   7 56.7196 165.078  31
   0   0   7-57.0521 179.350  28
   0   0   8 3147.22 448.007  31
   0   0   8 2568.76 216.499  29
   0   0   8 3161.75 435.568  28
   0   0   9-19.8870 83.5633  29
   0   0   9-234.448 236.741  31
   0   0 -10 718.857 283.668  25
   0   0  10 450.611 273.404  31
   0   0  10 407.995 138.121  29
   0   0 -11 240.735 233.561  25
   0   0  11 102.164 117.564  29
   0   0  11-102.483 243.550  31
   0   0  12 98011.8 3414.80  29
   0   0  12 104061. 4289.23  31
   0   0 -12 95831.0 3976.78  25
   0   0  12 94701.9 3422.23   9
   0   0 -13-94.8170 210.765  25
   0   0  13 230.084 140.812   9
   0   0  13-30.7444 129.152  29
   0   0  13-252.693 462.704  31
   0   0 -14 10380.8 658.383  21
   0   0 -14 10858.2 646.542  22
   0   0  14 12040.0 1191.59  31
   0   0  14 12437.0 666.086  29
   0   0 -14 10835.7 985.173  25
   0   0  14 11186.0 657.767   9
   0   0 -15-36.6776 144.536  21
   0   0 -15 97.4391 136.441  22
   0   0  15-34.8174 146.262   9
   0   0  15-139.246 309.525  31
   0   0 -16 7531.68 483.744  22
   0   0 -16 6318.53 486.362  21
   0   0  16 7183.90 496.514   9
   0   0  16 6676.32 885.210  31
   0   0 -17 26.1523 98.3198  22
   0   0 -17-258.247 151.042  21
   0   0 -18 244.566 135.293  21
   0   0 -19-61.9777 101.228  21
   0   0 -20 103.752 71.4814  21
   0   0 -20 18.5174 98.4180  20
   0   0 -21 42.3176 54.0830  20
   0  -1   0-20.3477 43.5897  33
   0  -1   1 172418. 5601.50  28
   0   1   1 173224. 5604.47  28
   0   1   2 93920.8 3167.54  28
   0   1   3 489429. 15884.5  28
   0   1   4 133990. 4688.87  28
   0  -1   4 138631. 4692.60  31
   0   1   5 82722.9 3013.59  28
   0  -1   5 79270.8 2993.95  31
   0   1   6 54150.7 2174.04  28
   0  -1   6 50471.3 2143.34  31
   0   1   7 1712.65 316.455  28
   0  -1   7 2028.57 339.984  31
   0  -1   8 32736.4 1654.78  31
   0  -1   8 32308.9 1238.39  29
   0   1   8 32526.9 1228.36  29
   0   1   8 34120.7 1689.93  28
   0   1   8 36347.9 1730.59  31
   0   1   9 58010.2 2661.84  31
   0  -1   9 62449.7 2671.37  31
   0   1   9 59075.4 2092.60  29
   0  -1   9 57929.5 2101.30  29
   0   1  10 33018.0 1270.58  29
   0   1  10 32772.7 1839.02  31
   0  -1  10 34278.6 1835.85  31
   0  -1  10 32952.4 1281.41  29
   0  -1 -10 29789.2 1683.80  25
   0   1 -10 29917.2 1589.14  25
   0  -1  11 30760.7 1231.82  29
   0   1  11 29194.5 1205.98  29
   0   1  11 31358.2 1855.31  31
   0  -1  11 28767.2 1772.40  31
   0   1 -11 30696.9 1607.45  25
   0  -1 -11 28135.5 1671.98  25
   0   1 -12 2054.70 385.796  25
   0  -1 -12 2021.94 446.849  25
   0   1  12 1981.94 231.785   9
   0  -1  12 1835.46 245.871   9
   0   1  12 1679.58 235.098  29
   0  -1  12 1826.55 243.180  29
   0  -1  12 1718.10 465.144  31
   0   1  12 1178.57 424.087  31
   0  -1 -13 28680.9 1282.72  21
   0  -1  13 29769.6 1259.18  29
   0   1  13 27963.2 1916.79  31
   0  -1  13 27577.9 1895.42  31
   0   1  13 29197.5 1237.44  29
   0  -1 -13 26814.4 1738.62  25
   0   1 -13 28155.6 1635.06  25
   0  -1  13 31147.2 1300.39   9
   0   1  13 29682.0 1248.37   9
   0  -1 -14 142.629 130.602  22
   0  -1  14 134.576 299.153  31
   0   1  14-137.027 345.383  31
   0   1  14 157.055 129.304  29
   0  -1  14 66.3535 147.511  29
   0   1 -14 170.918 131.628  21
   0  -1 -14-37.5230 160.764  21
   0  -1 -14-108.534 223.370  25
   0  -1  14 36.7361 130.964   9
   0   1  14 159.060 125.381   9
   0  -1 -15 5453.49 434.997  22
   0   1 -15 5629.01 437.100  21
   0  -1 -15 5162.95 446.449  21
   0   1  15 5342.70 834.667  31
   0  -1  15 4561.08 770.229  31
   0  -1 -15 5434.89 708.721  25
   0  -1  15 5499.67 447.663   9
   0   1  15 4313.99 379.596   9
   0   1 -16 959.366 199.186  21
   0  -1 -16 927.782 220.649  21
   0   1  16 953.105 183.336   9
   0  -1  16 1250.96 242.407   9
   0   1  16 1644.62 475.863  31
   0  -1 -16 945.480 199.206  22
   0   1 -17 3169.69 307.607  21
   0  -1 -17 3190.52 327.632  21
   0  -1 -17 2945.35 299.554  22
   0  -1 -18-71.3949 95.8934  22
   0   1 -18 145.875 110.003  21
   0  -1 -18 57.7958 116.441  21
   0  -1 -19 72.0524 110.523  20
   0   1 -19 17.5165 80.6077  21
   0  -1 -19-45.0098 106.959  21
   0  -1 -20 15.1998 79.7570  21
   0  -1 -20-69.3699 89.8242  20
   0  -1 -21 770.189 90.3019  20
   0   1 -21 876.135 103.674  20
   0  -2   0 15956.1 707.559  33
   0  -2   0 15620.8 599.112  25
   0  -2  -1 101911. 3378.48  33
   0  -2   1 96618.7 3201.65  28
   0   2   1 97934.7 3204.63  28
   0  -2  -2 4407.67 351.674  33
   0   2   2 4393.20 274.748  28
   0  -2   2 5123.01 289.138  28
   0  -2   3 999999. 32079.0  28
   0   2   3 993265. 32079.3  28
   0  -2   4 656418. 20758.8  28
   0   2   4 658794. 20766.8  28
   0  -2   4 600890. 20768.5  31
   0   2   5 325537. 10781.2  28
   0  -2   5 328654. 10775.1  28
   0  -2   5 316502. 10795.7  31
   0   2   6 5634.57 493.990  28
   0  -2   6 4142.91 441.360  28
   0  -2   6 4823.47 477.225  31
   0   2   7 202372. 7395.91  28
   0  -2   7 215054. 7423.26  28
   0  -2   7 220733. 7448.27  31
   0  -2   8 62232.7 2533.50  31
   0   2   8 55572.2 1986.02  29
   0  -2  -9 60612.6 2658.99  25
   0   2  -9 60762.1 2435.86  25
   0  -2   9 62864.6 2722.49  31
   0   2   9 59211.8 2124.39  29
   0  -2 -10 341.107 258.334  25
   0   2 -10-56.5252 150.194  25
   0   2  10 85.4359 101.537  29
   0   2  10-198.246 249.848  31
   0  -2  10-91.7773 231.335  31
   0  -2 -11 4365.25 617.880  25
   0   2 -11 4517.91 508.396  25
   0   2  11 4325.03 335.205  29
   0  -2  11 3747.84 583.749  31
   0   2  11 5223.71 712.555  31
   0   2  12 212.021 124.145  29
   0   2  12 246.019 273.510  31
   0  -2  12 232.589 218.575  31
   0  -2  12 135.707 139.791   9
   0  -2 -12 312.559 247.667  25
   0   2  13-133.428 296.601  31
   0  -2  13-254.165 282.497  31
   0  -2  13 255.074 144.276  29
   0   2  13-85.7261 107.392  29
   0  -2 -13 112.009 188.225  25
   0  -2  13 36.6758 154.086   9
   0  -2 -13-183.358 182.290  21
   0  -2 -14 1431.07 259.724  21
   0   2 -14 1208.28 209.984  21
   0  -2 -14 1169.14 395.427  25
   0   2  14 1495.41 217.826  29
   0   2  14 1123.45 427.730  31
   0  -2  14 1542.04 247.951  29
   0  -2 -14 1447.85 253.958  22
   0  -2  14 1501.58 260.595   9
   0  -2 -15-39.2808 158.292  21
   0   2 -15-63.3337 130.362  21
   0  -2 -15-234.432 260.566  25
   0   2  15-142.121 267.009  31
   0  -2 -15 152.250 143.034  22
   0  -2  15-38.8574 149.625   9
   0  -2 -16 189.893 177.665  21
   0   2 -16 208.014 132.120  21
   0  -2 -16-112.233 163.330  25
   0   2  16-137.013 281.972  31
   0  -2  16 37.3357 165.992   9
   0  -2 -16 72.2913 145.650  22
   0  -2 -17 14430.7 766.539  21
   0  -2 -17 14027.9 737.186  22
   0   2 -17 13225.4 678.883  21
   0  -2 -18 1538.21 225.376  21
   0  -2 -18 1917.50 251.249  20
   0   2 -18 1445.24 176.231  21
   0  -2 -18 1678.06 214.022  22
   0  -2 -19-23.2240 106.871  21
   0  -2 -19 22.3208 102.715  20
   0  -2  20 463.425 120.208   4
   0  -2 -20 332.260 105.864  20
   0  -2 -20 209.723 89.4275  21
   0  -2  21 351.699 75.8734   4
   0  -3   0 13.6744 65.9983  25
   0  -3   0-31.5810 161.395  33
   0  -3  -1 7507.98 418.502  25
   0  -3  -1 8272.68 533.009  33
   0  -3   1 7858.04 311.024  14
   0  -3  -2 249.621 164.293  33
   0   3   3 5089.01 346.195  28
   0  -3   3 5494.14 353.600  28
   0  -3  -3 5744.53 480.554  33
   0   3   4 152301. 5186.07  28
   0  -3   4 150080. 5179.45  28
   0  -3  -4 153790. 5369.28  33
   0   3   5 54575.1 2110.86  28
   0  -3   5 52055.5 2090.55  28
   0   3   6 483283. 16068.6  28
   0  -3   6 489140. 16068.0  28
   0  -3   7 1664.62 335.626  31
   0  -3   7 1616.95 170.546  29
   0  -3  -8 218.143 237.250  25
   0   3  -8 452.866 147.375  25
   0  -3   8 655.669 129.049  29
   0  -3   8 812.596 278.110  31
   0  -3  -9 61118.8 2716.43  25
   0   3  -9 63167.6 2364.22  25
   0  -3   9 58687.2 2148.25  29
   0  -3   9 61201.5 2750.80  31
   0   3   9 59475.3 2115.01  29
   0   3  10 3068.06 254.087  29
   0  -3  10 3357.60 285.060  29
   0  -3 -10 2949.02 517.692  25
   0   3  11 3323.31 283.203  29
   0  -3  11 3805.61 320.283  29
   0   3  11 4413.72 681.437  31
   0  -3  11 3418.35 325.103   8
   0  -3  11 3110.22 317.043   9
   0  -3 -11 4087.64 611.187  25
   0  -3 -12 13753.8 1199.57  25
   0   3  12 15879.2 1362.39  31
   0  -3  12 14509.1 794.680   9
   0  -3 -12 15381.8 808.852  21
   0   3  12 15278.7 721.110  29
   0  -3  12 15009.5 758.621  29
   0  -3 -13 40180.6 1661.36  21
   0   3  13 43127.6 2471.64  31
   0   3  13 39143.9 1557.48  29
   0  -3 -13 39294.4 2265.39  25
   0  -3  13 40322.5 1670.90   9
   0  -3 -14 1380.50 252.982  21
   0   3  14 1730.59 500.979  31
   0  -3 -14 921.172 218.697  22
   0  -3  14 1075.59 241.939   9
   0  -3 -14 1485.47 442.836  25
   0  -3 -15 6321.68 814.340  25
   0  -3 -15 6670.68 517.233  21
   0  -3 -15 6607.69 516.143  22
   0  -3 -15 5012.44 863.843  33
   0  -3  15 7462.36 538.519   9
   0   3  15 6309.14 902.304  31
   0  -3 -16 2742.40 342.991  21
   0  -3  16 3271.59 361.472   9
   0  -3  16 3685.96 311.517   3
   0  -3 -16 3909.53 377.937  22
   0  -3 -16 4717.92 821.923  33
   0  -3 -17 345.095 174.015  21
   0  -3 -17 29.7673 122.597  20
   0  -3 -17 166.604 140.041  22
   0  -3 -18 175.533 143.477  21
   0  -3 -18 355.501 133.400  20
   0  -3 -18 109.404 123.928  22
   0  -3 -19 444.632 124.978  20
   0  -3 -19 137.492 102.146  21
   0  -3 -19 301.355 112.211  22
   0  -3  19 91.7274 119.000   4
   0  -3 -20 84.7896 67.5352  20
   0  -3 -20 127.870 87.0530  21
   0  -3  20-31.9212 86.9272   4
   0   3 -21 2231.79 149.464  20
   0  -3  21 2109.29 138.283   4
   0  -4   0 264512. 8653.03  25
   0  -4   1 73757.5 2453.55  14
   0  -4  -1 75827.2 2840.86  33
   0  -4  -1 74216.2 2631.77  25
   0  -4  -2 511.458 211.023  33
   0  -4  -2 524.764 156.491  25
   0  -4  -3 1565.23 316.932  33
   0  -4  -3 1966.51 281.041  25
   0  -4  -4 12706.0 864.473  33
   0  -4  -4 14304.5 826.543  25
   0  -4  -5 1648.94 338.698  33
   0  -4  -5 1796.59 321.927  25
   0  -4  -6 5975.35 628.432  33
   0  -4   7 28507.1 1096.87  29
   0  -4  -7 30898.3 1657.01  33
   0  -4  -8 8443.68 883.459  33
   0  -4   8 9335.46 469.452  29
   0  -4  -8 8485.05 439.795  26
   0  -4  -8 10374.3 855.790  25
   0  -4   9 14282.4 653.355  29
   0   4   9 12774.1 591.020  29
   0  -4  -9 13307.3 606.297  26
   0  -4  -9 15139.5 1117.15  25
   0  -4  10 345.518 127.998  29
   0   4  10 210.344 86.7792  29
   0  -4 -10 470.463 296.526  33
   0  -4 -10-99.3800 236.257  25
   0  -4  11 5619.65 402.190  29
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   2  -1   8 34225.3 1281.10  29
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   2   1  10 42683.1 2306.69  31
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   2   1  15 1904.24 537.784  31
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   3   1  -7 18973.1 1028.97  14
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   3  -1   0 469383. 15255.2  31
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   3  -1   1 62361.5 2354.65  31
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   3   1   3 69804.6 2775.99  16
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   3  -1   3 71189.6 2749.20  31
   3   1   4 85402.5 3278.00  16
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   3   1   5 1596.86 343.055  16
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   3   1   6 36665.5 1847.77  31
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   3   1   8 24217.6 1557.34  31
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   3  -1   8 26198.3 1598.19  31
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   3  -1   9 3784.87 620.512  31
   3   1   9 2863.35 547.706  31
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   3  -1  11 4421.13 398.505   8
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   3   1  12 899.041 192.642   8
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   3  -1  13 278.530 173.741   8
   3   1  13-75.8769 149.544   9
   3   1  14 15778.1 823.353   9
   3  -1  14 14086.0 833.006   9
   3   1  14 12593.6 1372.51  31
   3  -1  14 13531.0 1424.37  31
   3  -1  15 279.307 187.315   9
   3   1  15 722.674 194.591   9
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   3  -1  19 440.561 87.1068   4
   3   2 -21 116.025 71.8928  20
   3  -2 -21 76.8135 57.1018  21
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   3   2 -20 3525.41 265.049  20
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   3   2 -19 5446.41 366.791  20
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   3  -2 -15 11221.8 1182.43  24
   3   2 -15 10054.7 1123.84  24
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   3  -2 -15 12286.9 1243.41  14
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   3  -2 -13 28088.2 1248.38  21
   3  -2 -12-28.8965 100.109  21
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   4  -1 -16 27684.3 1192.37  20
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   4   1 -16 25244.5 1099.11  21
   4  -1 -16 27327.8 1162.99  21
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   4   1 -16 24527.5 1831.96  24
   4  -1 -15 93.4093 122.798  21
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   4   1 -14 2470.18 575.525  24
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   4   1 -14 3350.05 292.400  21
   4  -1 -14 2854.03 293.044  21
   4   1 -14 2407.30 463.726  14
   4   1 -13 24.4787 91.9766  21
   4  -1 -13 57.3987 118.127  21
   4   1 -13-121.197 249.422  24
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   4  -1 -13-58.1072 131.452  22
   4  -1 -13 117.009 240.801  14
   4   1 -13 95.6759 160.768  14
   4   1 -12 2209.84 480.709  24
   4  -1 -12 3569.93 580.906  14
   4   1 -12 2220.65 443.148  14
   4  -1 -12 2604.37 267.284  22
   4  -1 -12 2652.37 265.678  21
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   4   1 -11 34158.8 1847.57  14
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   4  -1 -11 36477.2 1999.61  14
   4   1 -11 36006.3 2018.41  24
   4   1 -10 1086.00 306.839  14
   4  -1 -10 2207.91 421.700  14
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   4   1 -10 967.409 356.680  24
   4   1  -9 27031.8 1440.86  14
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   4  -1  -9 28333.5 1564.29  14
   4   1  -9 27843.7 1547.10  24
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   4   1  -8 283.283 158.082  14
   4  -1  -8 209.303 203.215  14
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   4   1  -8 270.226 234.162  24
   4   1  -7 54447.7 2263.26  24
   4  -1  -7 58203.3 2300.24  14
   4   1  -7 57324.1 2183.27  14
  -4   1   7 59043.7 2405.17  28
  -4  -1   7 55484.9 1856.67  30
  -4   1   7 53797.6 1850.21  30
   4   1  -6 2465.58 316.013  14
   4  -1  -6 2618.02 373.952  14
   4   1  -6 1943.26 315.583  24
   4   1  -5 3206.76 340.784  14
   4  -1  -5 2573.07 353.946  14
   4   1  -5 3020.02 355.555  24
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   4   1  -4 488.635 165.137  24
   4  -1  -4 958.817 217.435  14
   4   1  -4 375.050 155.501  14
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   4  -1  -3 102542. 3548.55  33
   4  -1  -3 108185. 3802.97  14
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   4  -1  -2 11447.3 485.036  33
   4  -1  -2 13295.9 754.555  14
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   4  -1   0 76712.1 2795.64  31
  -4   1   0 79649.5 2943.20  32
   4  -1   1 1267.90 220.724  31
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   4  -1   2 20834.8 1090.57  31
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  -4   1  -2 22042.9 1142.60  32
   4  -1   3 3915.65 442.737  31
  -4   1  -3 4540.80 468.640  32
   4   1   3 3484.92 474.770  16
  -4   1  -4 176.577 164.034  32
   4   1   4 456.465 247.566  16
   4  -1   4-62.2081 173.365  31
  -4  -1  -4 52.1528 163.970  25
   4   1   5 16348.8 1077.82  31
  -4   1  -5 15612.7 1020.33  32
   4   1   5 18182.1 1196.14  16
   4  -1   5 16550.0 1082.80  31
  -4  -1  -5 13436.3 927.323  25
   4   1   6 19745.8 1293.53  31
   4   1   6 17882.7 1315.97  16
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   4  -1   6 18982.4 1280.48  31
   4   1   7 40133.9 2145.39  31
   4  -1   7 39291.8 2134.54  31
  -4  -1  -7 43616.5 1999.54  25
   4   1   8 75261.0 3441.17  31
   4  -1   8 78255.7 3490.84  31
  -4  -1  -8 74982.7 3194.62  25
  -4  -1  -9 1656.14 243.505  18
   4  -1   9 2013.57 259.335   8
   4  -1   9 2904.90 569.411  31
   4   1   9 1924.70 488.454  31
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   4  -1  10 9544.57 594.699   8
   4   1  10 8328.21 533.411   8
   4  -1  10 8716.83 541.208   6
   4   1  10 8395.16 981.322  31
   4  -1  10 9792.23 1055.72  31
  -4  -1 -10 7544.08 546.752  18
  -4   1 -10 8333.50 545.602  18
  -4  -1 -10 7950.45 813.961  25
   4   1  11 5559.28 441.289   8
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   4  -7   7 9966.84 629.905   7
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   4   7  11 772.506 389.667  31
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   4  -8 -10 34709.8 1470.31  20
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   4  -8 -10 35003.8 2177.60  25
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   4  -8  -9 120.558 268.619  14
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   4  -8  -8 2772.63 589.020  33
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   6  -7   3 49942.0 1886.76  12
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   6  -7   3 47111.4 1910.04   7
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   6 -10 -10 13932.9 722.376  11
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   6 -10  -9 2120.55 272.117  11
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   6 -10  -7 539.251 165.972  11
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   6 -10  -7 645.189 174.365  12
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   6 -10  -6 704.180 186.886  12
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   6 -10  -2 12522.8 740.541  26
   6 -10  -2 15183.8 778.489  11
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   6 -10  -1 165.427 133.347   2
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   6 -10   0 335.267 162.275  11
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   6 -10   0 361.856 154.369   2
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   6 -10   1 504.131 179.358   7
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   7  -8  -6 18669.4 901.225  11
   7  -8  -6 19362.2 901.628  12
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   7  -9  -8 10919.4 622.571  11
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   7 -11   6 206.660 152.986   6
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   7 -11   7 3995.02 333.658   6
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   8  -4   3 108.055 148.249  23
   8   4   4 17989.7 1354.76  31
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   8  -7  -8 61.8950 116.325  11
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   8 -10   7 1515.02 193.454   8
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   8 -10   8 7760.14 410.523   8
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   9  -2  -7 106346. 3889.79  27
   9   2  -7 106823. 3830.16  23
   9  -2  -7 112568. 3849.89  23
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   9  -2  -1 408.056 144.972  23
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   9  -2   1 27161.7 1904.01  16
   9   2   1 25096.2 1831.45  16
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   9   2   1 25933.2 1167.53  23
   9  -2   1 25346.6 1162.54  23
   9  -2   2 2679.69 317.802  23
   9  -2   2 2565.26 291.566   7
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   9   2   2 1818.87 531.810  16
   9   2   2 3423.97 348.606  23
   9  -2   3 16028.9 819.877   7
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   9  -2   3 15823.3 1498.22  16
   9   2   3 14591.0 1459.55  16
   9   2   3 16935.4 887.087  23
   9  -2   3 15311.2 854.678  23
   9  -2   4-68.5074 140.987   7
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   9  -2   4-167.218 314.145  16
   9   2   4 168.287 346.330  16
   9   2   4 83.2844 164.100  23
   9  -2   4 41.6156 167.681  23
   9  -2   5 15127.7 806.810   7
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   9  -2   5 16169.2 1575.69  16
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   9   2  12 67.3509 80.0533   9
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   9  -2  14 447.987 70.4592   9
   9   3 -19 1979.52 156.767  23
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   9   3   3 10145.7 637.851  23
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   9  -3   4 5943.45 461.398   7
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   9   3   4 5630.70 927.324  16
   9  -3   5 18258.6 927.059   7
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   9  -3   5 18483.4 977.756  23
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   9   3   6 2509.63 342.917  23
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   9  -3   7 552.190 184.556   6
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   9  -3   8 873.379 192.944   6
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   9   4 -12 30042.3 1283.08  23
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   9   4 -11 671.278 185.362  23
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   9   5   1 16332.0 1435.63  16
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   9  -5   2 1116.76 238.956   7
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   9  -5   2 1717.29 483.344  16
   9   5   2 1015.76 388.530  16
   9   5   2 1600.04 258.026  23
   9  -5   2 1920.75 266.627  23
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   9  -7   5 847.467 222.012   7
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   9  -7   6 1608.00 272.601   6
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   9  -7   8 317.361 151.408   6
   9  -7   9 5918.56 396.413   6
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   9  -8 -14 911.915 169.457  26
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   9  -8 -12 9651.68 505.827  11
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   9  -8 -11 4784.59 336.432  11
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   9  -8  -6 106.447 149.055  19
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   9  -8   4 91.5288 111.749  27
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   9  -8   5 4996.90 361.000  27
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   9  -8   6 130.641 157.649   8
   9  -8   6 66.4691 152.956   6
   9  -8   7 574.098 131.158   9
   9  -8   7 588.525 182.467   8
   9  -8   7 413.150 167.187   6
   9  -8   8-178.047 131.732   8
   9  -8   8 225.428 128.006   6
   9  -8   9 748.241 146.789   8
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   9  -8  10 340.844 98.0132   8
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   9  -9 -16 358.482 71.6775  19
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   9  -9 -15 42.7368 78.4894  19
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   9  -9 -14 940.665 143.247  26
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   9  -9 -13 49.9037 98.3292  26
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   9  -9 -12 2124.11 201.200  11
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   9  -9 -12 2139.42 254.580  26
   9  -9 -12 2711.55 259.854  19
   9  -9 -11 104.705 99.5403  11
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   9  -9 -11-26.9805 136.018  19
   9  -9 -11 67.0531 135.098  26
   9  -9 -10 8200.52 475.129  11
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   9  -9 -10 8241.81 557.766  26
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   9  -9 -10 7833.02 505.611  19
   9  -9  -9 1296.65 229.948  19
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   9  -9  -9 903.476 150.990  12
   9  -9  -9 994.572 186.869  11
   9  -9  -8 2228.20 282.287  19
   9  -9  -8 2016.25 245.991  11
   9  -9  -8 1996.10 229.576  12
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   9  -9  -7 2706.94 315.449  19
   9  -9  -7 3204.09 301.681  11
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   9  -9  -7 3249.30 296.739  12
   9  -9  -6 8120.03 513.385  11
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   9  -9  -6 7809.17 503.390  12
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   9  -9  -6 8471.40 548.114  19
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   9  -9  -5 2171.38 293.783  19
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   9  -9  -5 1875.62 268.017  12
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   9  -9  -4 810.878 199.700  12
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   9  -9  -4 533.762 212.631  19
   9  -9  -3 720.453 210.749  19
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   9  -9  -3 629.517 192.011  12
   9  -9  -3 1076.91 254.223  27
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   9  -9  -2 2573.21 306.921  12
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   9  -9  -2 2219.42 319.389  27
   9  -9  -2 2652.27 316.033  19
   9  -9  -1 1298.65 234.486  12
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   9  -9  -1 1670.62 215.229  26
   9  -9  -1 1570.37 264.702  27
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   9  -9   0 2228.31 283.535  12
   9  -9   0 1840.64 277.415   7
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   9  -9   0 2407.73 303.692  27
   9  -9   1 1941.70 269.771   7
   9  -9   1 1713.28 262.273  27
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   9  -9   2 614.959 195.283   7
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   9  -9   2 424.249 148.450  27
   9  -9   3 332.055 183.069   7
   9  -9   3 251.271 173.383   6
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  13  -5  -1 2171.10 238.834  27
  13   5  -1 1585.62 183.736  23
  13  -5  -1 1922.73 199.761  23
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  13  -5   0 980.199 151.638   7
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  13  -5   1 133.013 92.8801   7
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  13  -6  -5 1894.58 220.274  27
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  13  -6   4-20.2800 46.6663   8
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  13  -7   3 179.541 51.6163   8
  13  -8 -10 71.7738 41.3663   7
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  13  -9  -2 1168.01 100.008   7
  14   0 -13 51.4303 55.3599  23
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  14   0 -11 15.4985 82.3554  23
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  14   2  -1 3537.97 271.137  23
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  14  -4  -7 3266.67 206.462   7
  14   4  -7 3150.87 219.747  23
  14  -4  -7 3086.08 222.239  23
  14  -4  -6 120.199 67.8203   7
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  14  -4   2-30.2254 49.3669   8
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  14  -5  -4 57.0771 57.5737   7
  14  -5  -3 1503.76 133.720   7
  14  -5  -2 3852.85 204.738   7
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  14  -5  -1 301.930 79.2484   6
  14  -5   0 69.3571 49.4515   6
  14  -5   1 180.722 62.7863   8
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  14  -6  -7 9.29472 49.3899   7
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  14  -6  -4 363.046 79.0612   7
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  14  -6  -2 400.024 81.3180   6
  14  -6  -1 290.264 63.9788   6
 -14  -7   7 756.505 80.0150  17
 -14  -7   6 59.1055 42.0113  17
 -14  -7   5 528.591 70.0222  17
  14  -7  -3 242.713 56.3475   6
  15   0 -10 572.614 73.0826  23
  15   0  -9-10.2439 50.9181  23
  15   0  -8 293.984 81.4124  23
  15   0  -7-51.3813 71.6060  23
  15   0  -6 40.6473 81.3045  23
  15   0  -5-41.6714 84.9711  23
  15   0  -4 2340.92 189.535  23
  15   0  -3-40.1512 74.5986  23
  15   0  -2 869.212 111.914  23
  15   0  -1 21.7400 54.7998  23
  15   1  -9 191.130 61.9732  23
  15   1  -8 66.7143 58.3785  23
  15   1  -7 183.458 74.3299  23
  15   1  -6 168.309 78.6225  23
  15   1  -5 717.662 107.222  23
  15   1  -4 198.494 80.4218  23
  15   1  -3-63.6404 69.3326  23
 -15  -1   2 484.656 78.9822  18
  15   1  -2 304.584 78.5143  23
 -15  -1   1 565.834 78.3541  18
 -15   1   1 663.540 87.8428  18
  15   2  -8-27.2899 48.9404  23
  15  -2  -8-9.34386 49.6536  23
  15   2  -7 1590.21 133.193  23
  15  -2  -7 1381.73 127.642  23
  15   2  -6 44.3668 61.8775  23
  15  -2  -6 146.916 72.3648  23
  15   2  -5 331.113 77.0546  23
  15  -2  -5 418.374 84.2589  23
  15   2  -4 124.257 71.1437  23
  15  -2  -4 137.990 73.0603  23
  15   2  -3 405.833 79.8364  23
  15  -2  -3 217.757 73.2509  23
  15   2  -2 426.003 73.0419  23
  15  -2  -2 339.116 70.1351  23
 -15   2   1 653.244 78.2854  18
   0   0   0    0.00    0.00   0
TITL Dival_falcon_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  12.099289  13.430693  17.358601  90.0000 103.6673  90.0000
ZERR    1.00   0.000206   0.000176   0.000290   0.0000   0.0018   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S Cl
UNIT 104.00 124.00 16.00 16.00 8.00 4.00
REM  CrysAlisPro recorded range (K): Min=299.2; max=299.3; aver:299.2
TEMP 26
SIZE 0.03 0.15 0.19
TREF
HKLF 4
END
;
_shelx_hkl_checksum              6509
_shelx_res_file
;
TITL 3 in P2(1)/c
    shelx.res
    created by SHELXL-2019/3 at 15:55:22 on 01-Aug-2024
CELL  1.54184  12.0993  13.4307  17.3586   90.000  103.667   90.000
ZERR     4.00   0.0002   0.0002   0.0003    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    S    CL
UNIT  104 126.4 16 17.2 8 4
MERG   2
OMIT    -2   3   1
OMIT     0   2   0
DFIX 0.90 0.01 H1 N1 H3 N3 H4 N4 N2 H2 N2A H2A
DANG 2.07 0.01 C10 H4 C9 H3
DANG 2.25 0.01 S2 H4 S1 H3
DFIX  1.0 0.01 H5F O5 H5G O5
DANG 1.63 0.02 H5F H5G
DFIX 2.00 0.05 H5G Cl1 H5F O2
DFIX 1.85 0.05 H1 C2
DFIX  2.03 0.05 H1 C12 H2 C7 H2A C7 H2 C4 H2A C4
SUMP 1 0.001 1 2 1 3 1 4
SIMU     0.010   0.020   1.700 C3 C3A C3B
SIMU     0.010   0.020   1.700 C6 C6A C6B
SIMU     0.010   0.020   1.700 C5 C5A C5B
RIGU     0.001   0.001   C3 C3A C3B
RIGU     0.001   0.001   C6 C6A C6B
RIGU     0.001   0.001   C5 C5A C5B
SADI C3 C2 C3A C2 C3B C2
SADI  C3 C4 C3A C4 C3B C4
SADI  C4 C5 C4 C5 C4 C5B
SADI  C4 C6 C4 C6A C4 C6B
SADI  C4 N2 C4 N2A
HTAB  N3 CL1
HTAB  N4 CL1
EQIV $11 1-x, 1-y, -z
HTAB N1 Cl1_$11
EQIV $12 1-x, 1/2+y, 1/2-z
HTAB  N2 O3_$12
HTAB  O5 CL1
HTAB  O5 O2
EQIV $13 1-x, -1/2+y, 1/2-z
HTAB C21 O1_$13
EQIV $14 -1+x, y, z
HTAB C1 O4_$14
EQIV $15 x, 1/2-y, -1/2+z
HTAB C26 C14_$15
EQIV $16 2-x, 1-y, 1-z
HTAB C19 C14_$16
HTAB C19 C15_$16
MPLA 3 C9 N3 S1
MPLA 6 C7 C8 C9 C10 C11 C12 N1 N2 N2A
MPLA 3 C10 N4 S2
BOND $H
CONF
FMAP   2
PLAN   20
ACTA
LIST   4
L.S.  10
WGHT    0.064900    0.392600
FVAR       4.93703   0.36383   0.17955   0.45608   0.46361
C1    1    0.044600    0.388214    0.091070    11.00000    0.04430    0.09132 =
         0.08685   -0.00424    0.01537   -0.01771
AFIX 123
H1A   2   -0.015804    0.388415    0.118334    10.50000   -1.50000
H1B   2    0.019237    0.420183    0.040507    10.50000   -1.50000
H1C   2    0.066036    0.320784    0.083382    10.50000   -1.50000
H1D   2    0.062117    0.364506    0.043148    10.50000   -1.50000
H1E   2    0.027075    0.332738    0.120975    10.50000   -1.50000
H1F   2   -0.019723    0.432137    0.078100    10.50000   -1.50000
AFIX   0
C2    1    0.143793    0.442581    0.138846    11.00000    0.05079    0.06096 =
         0.07219   -0.00897    0.02306   -0.01077
PART  1
C3    1    0.129418    0.481780    0.217481    21.00000    0.05154    0.06497 =
         0.06865   -0.00804    0.02836   -0.01018
AFIX  23
H3A   2    0.050608    0.473207    0.219651    21.00000   -1.20000
H3B   2    0.175548    0.441728    0.259518    21.00000   -1.20000
AFIX   0
PART 2
C3A   1    0.086764    0.526695    0.174678    31.00000    0.04678    0.07107 =
         0.07754   -0.01342    0.02063    0.00356
AFIX  23
H3A1  2    0.047021    0.569168    0.131827    31.00000   -1.20000
H3A2  2    0.030002    0.497480    0.199000    31.00000   -1.20000
AFIX   0
PART 3
C3B   1    0.159355    0.476666    0.224201    41.00000    0.04111    0.05771 =
         0.05962    0.00697    0.02189   -0.00774
AFIX  23
H3B1  2    0.098010    0.449776    0.245138    41.00000   -1.20000
H3B2  2    0.230207    0.449748    0.255518    41.00000   -1.20000
AFIX   0
PART 0
C4    1    0.161053    0.588907    0.233354    11.00000    0.04934    0.06471 =
         0.08537   -0.01382    0.03242   -0.00772
PART 1
C5    1    0.159719    0.606514    0.319917    21.00000    0.15549    0.06363 =
         0.09714   -0.02758    0.07168   -0.03437
AFIX  33
H5A   2    0.085465    0.591680    0.327628    21.00000   -1.50000
H5B   2    0.214878    0.564095    0.353204    21.00000   -1.50000
H5C   2    0.177976    0.674851    0.333414    21.00000   -1.50000
AFIX   0
PART 2
C5A   1    0.102446    0.663294    0.267898    31.00000    0.10462    0.08958 =
         0.12124   -0.01164    0.08980   -0.03353
AFIX  33
H5A1  2    0.035509    0.634659    0.279510    31.00000   -1.50000
H5A2  2    0.151599    0.687524    0.315978    31.00000   -1.50000
H5A3  2    0.081045    0.717436    0.231304    31.00000   -1.50000
AFIX   0
PART 3
C5B   1    0.120294    0.634616    0.301023    41.00000    0.09594    0.07062 =
         0.12062   -0.02831    0.08528   -0.02493
AFIX  33
H5B1  2    0.126479    0.705777    0.298946    41.00000   -1.50000
H5B2  2    0.042331    0.616501    0.296779    41.00000   -1.50000
H5B3  2    0.166122    0.610673    0.350427    41.00000   -1.50000
AFIX   0
PART 0
PART 1
C6    1    0.053108    0.637019    0.175949    21.00000    0.04555    0.07917 =
         0.20925    0.00243    0.01235    0.01962
AFIX  33
H6A   2   -0.014321    0.603944    0.182677    21.00000   -1.50000
H6B   2    0.049146    0.706407    0.188296    21.00000   -1.50000
H6C   2    0.058977    0.629908    0.122030    21.00000   -1.50000
AFIX   0
PART 2
C6A   1    0.217203    0.499712    0.299099    31.00000    0.10353    0.08181 =
         0.07394   -0.01423    0.04212   -0.01450
AFIX  33
H6A1  2    0.157272    0.465640    0.315987    31.00000   -1.50000
H6A2  2    0.258472    0.453089    0.274655    31.00000   -1.50000
H6A3  2    0.267893    0.529531    0.344157    31.00000   -1.50000
AFIX   0
PART  3
C6B   1    0.090883    0.646348    0.156092    41.00000    0.06639    0.07434 =
         0.19516   -0.00197   -0.02780    0.02813
AFIX  33
H6B1  2    0.112350    0.621123    0.109966    41.00000   -1.50000
H6B2  2    0.010915    0.636005    0.150740    41.00000   -1.50000
H6B3  2    0.107417    0.716267    0.161363    41.00000   -1.50000
AFIX   0
PART 0
C7    1    0.351754    0.581885    0.196261    11.00000    0.03987    0.04687 =
         0.05307   -0.00154    0.01548    0.00043
C8    1    0.458234    0.629269    0.213575    11.00000    0.04253    0.04488 =
         0.05053   -0.00599    0.01335   -0.00139
AFIX  43
H8    2    0.468949    0.684508    0.246821    11.00000   -1.20000
AFIX   0
C9    1    0.547445    0.597089    0.183215    11.00000    0.03644    0.04376 =
         0.04018    0.00266    0.00810   -0.00053
C10   1    0.533552    0.512430    0.134247    11.00000    0.03778    0.04480 =
         0.04432    0.00083    0.01310    0.00122
C11   1    0.428539    0.467465    0.114243    11.00000    0.04304    0.04455 =
         0.04738   -0.00389    0.01261   -0.00231
AFIX  43
H11   2    0.417572    0.413641    0.079560    11.00000   -1.20000
AFIX   0
C12   1    0.338011    0.500467    0.144609    11.00000    0.03499    0.04492 =
         0.04661    0.00147    0.00889   -0.00254
C13   1    0.777601    0.588908    0.338332    11.00000    0.04576    0.06800 =
         0.05738    0.00014    0.00310   -0.00935
C14   1    0.769484    0.583450    0.416619    11.00000    0.08621    0.11706 =
         0.05848    0.00907    0.01194    0.00720
AFIX  43
H14   2    0.729795    0.631795    0.437442    11.00000   -1.20000
AFIX   0
C15   1    0.820710    0.505893    0.462883    11.00000    0.11576    0.14347 =
         0.06817    0.03051    0.00534    0.00650
AFIX  43
H15   2    0.816008    0.502556    0.515528    11.00000   -1.20000
AFIX   0
C16   1    0.879155    0.432569    0.433163    11.00000    0.08307    0.09527 =
         0.09595    0.03020   -0.01377   -0.01291
C17   1    0.885929    0.439079    0.354750    11.00000    0.07148    0.06581 =
         0.11386    0.00733    0.00120   -0.00093
AFIX  43
H17   2    0.925397    0.390577    0.333908    11.00000   -1.20000
AFIX   0
C18   1    0.834555    0.517099    0.306785    11.00000    0.06129    0.06190 =
         0.07446    0.00119    0.00757   -0.00217
AFIX  43
H18   2    0.838731    0.520575    0.254040    11.00000   -1.20000
AFIX   0
C19   1    0.937856    0.347758    0.485921    11.00000    0.12251    0.12751 =
         0.15083    0.06664   -0.02672   -0.00902
AFIX  33
H19A  2    0.973946    0.304107    0.455528    11.00000   -1.50000
H19B  2    0.994052    0.374706    0.529457    11.00000   -1.50000
H19C  2    0.882461    0.311159    0.505937    11.00000   -1.50000
AFIX   0
C20   1    0.623205    0.283711    0.049578    11.00000    0.05456    0.04688 =
         0.05380   -0.00032    0.01698    0.00970
C21   1    0.532435    0.223584    0.051555    11.00000    0.07001    0.08125 =
         0.07926   -0.02407    0.03132   -0.01709
AFIX  43
H21   2    0.498160    0.225991    0.094159    11.00000   -1.20000
AFIX   0
C22   1    0.492702    0.159060   -0.011262    11.00000    0.07565    0.08782 =
         0.10123   -0.03047    0.01722   -0.01597
AFIX  43
H22   2    0.430333    0.118866   -0.010632    11.00000   -1.20000
AFIX   0
C23   1    0.542609    0.152744   -0.074271    11.00000    0.09862    0.06622 =
         0.05945   -0.01182    0.00239    0.02234
C24   1    0.633941    0.213320   -0.074392    11.00000    0.11791    0.06167 =
         0.05726    0.00226    0.03163    0.01847
AFIX  43
H24   2    0.669421    0.209681   -0.116350    11.00000   -1.20000
AFIX   0
C25   1    0.673941    0.279287   -0.013611    11.00000    0.08702    0.05179 =
         0.06341    0.00640    0.03357    0.00799
AFIX  43
H25   2    0.734959    0.320747   -0.015115    11.00000   -1.20000
AFIX   0
C26   1    0.497981    0.081805   -0.142673    11.00000    0.16813    0.09780 =
         0.08110   -0.03428   -0.00404    0.01954
AFIX  33
H26A  2    0.543353    0.087731   -0.180952    11.00000   -1.50000
H26B  2    0.501983    0.014724   -0.123110    11.00000   -1.50000
H26C  2    0.420395    0.098117   -0.167197    11.00000   -1.50000
AFIX   0
N1    3    0.233531    0.450733    0.112642    11.00000    0.03926    0.05342 =
         0.05120   -0.00436    0.01173   -0.00473
H1    2    0.233762    0.420350    0.066524    11.00000   -1.20000
PART  1
N2    3    0.276733    0.616220    0.241665    51.00000    0.04688    0.06949 =
         0.06659   -0.02166    0.02465   -0.00509
H2    2    0.307681    0.666212    0.274313    51.00000    0.06135
PART  2
N2A   3    0.261221    0.630281    0.215616   -51.00000    0.05137    0.04513 =
         0.07531   -0.00854    0.03196   -0.00545
H2A   2    0.281384    0.689015    0.240022   -51.00000    0.05616
PART  0
N3    3    0.650853    0.651682    0.196157    11.00000    0.03994    0.05389 =
         0.04572   -0.00453    0.01279   -0.00624
H3    2    0.690723    0.648953    0.155210    11.00000   -1.20000
N4    3    0.626091    0.473845    0.105814    11.00000    0.04616    0.04595 =
         0.06279   -0.00189    0.02609   -0.00113
H4    2    0.666627    0.517907    0.081015    11.00000   -1.20000
O1    4    0.649445    0.744625    0.320907    11.00000    0.05845    0.07785 =
         0.06798   -0.02537    0.01629    0.00069
O2    4    0.816007    0.746034    0.262629    11.00000    0.05391    0.06380 =
         0.07545   -0.00659    0.01355   -0.01875
O3    4    0.645708    0.328844    0.196984    11.00000    0.06341    0.06117 =
         0.05321    0.00379    0.01685    0.00509
O4    4    0.799059    0.373773    0.131729    11.00000    0.03969    0.07899 =
         0.09430   -0.00287    0.02006    0.00613
S1    5    0.722864    0.693302    0.281051    11.00000    0.04227    0.05360 =
         0.05424   -0.00933    0.01008   -0.00587
S2    5    0.680505    0.364477    0.128855    11.00000    0.03982    0.05201 =
         0.05496   -0.00086    0.01484    0.00360
MOLE  2
CL1   6    0.775817    0.641365    0.051502    11.00000    0.08617    0.10639 =
         0.05874   -0.01961    0.03459   -0.04518
MOLE  3
O5    4    0.836133    0.849526    0.118558    10.30000    0.23892    0.09066 =
         0.12382   -0.01953    0.08188   -0.05418
H5F   2    0.845267    0.837244    0.176714    10.30000   -1.50000
H5G   2    0.811889    0.784816    0.090367    10.30000   -1.50000
HKLF    4
REM  3 in P2(1)/c
REM wR2 = 0.1212, GooF = S = 1.069, Restrained GooF = 1.081 for all data
REM R1 = 0.0407 for 4787 Fo > 4sig(Fo) and 0.0488 for all 5837 data
REM 433 parameters refined using 74 restraints
END
WGHT      0.0649      0.3990
REM Highest difference peak  0.295,  deepest hole -0.268,  1-sigma level  0.041
Q1    1   0.7402  0.6324  0.3042  11.00000  0.05    0.30
Q2    1   0.1163  0.4794  0.1060  11.00000  0.05    0.21
Q3    1   0.4355  0.0382 -0.1153  11.00000  0.05    0.20
Q4    1   0.7979  0.5965  0.0780  11.00000  0.05    0.20
Q5    1   0.4617  0.1241 -0.1940  11.00000  0.05    0.19
Q6    1   0.6560  0.4264  0.1110  11.00000  0.05    0.19
Q7    1   0.9220  0.2931  0.4431  11.00000  0.05    0.19
Q8    1   0.6397  0.3243  0.0766  11.00000  0.05    0.19
Q9    1   0.7884  0.5757  0.0693  11.00000  0.05    0.18
Q10   1   0.5415  0.5608  0.1484  11.00000  0.05    0.18
Q11   1   0.3422  0.5428  0.1713  11.00000  0.05    0.17
Q12   1   0.6646  0.6775  0.2232  11.00000  0.05    0.17
Q13   1   0.4772  0.5007  0.1195  11.00000  0.05    0.16
Q14   1   0.8832  0.3871  0.3923  11.00000  0.05    0.16
Q15   1   0.3831  0.4908  0.1294  11.00000  0.05    0.16
Q16   1   0.4024  0.5936  0.2054  11.00000  0.05    0.15
Q17   1   0.8424  0.4174  0.3807  11.00000  0.05    0.15
Q18   1   0.3152  0.6006  0.2077  11.00000  0.05    0.15
Q19   1   0.1648  0.6953  0.3425  11.00000  0.05    0.15
Q20   1   0.5859  0.2689  0.0542  11.00000  0.05    0.14
;
_shelx_res_checksum              71596
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.04460(19) 0.3882(2) 0.09107(17) 0.0742(6) Uani d 1 . .
H H1A -0.015804 0.388415 0.118334 0.111 Uiso calc 0.5 . .
H H1B 0.019237 0.420183 0.040507 0.111 Uiso calc 0.5 . .
H H1C 0.066036 0.320784 0.083382 0.111 Uiso calc 0.5 . .
H H1D 0.062117 0.364506 0.043148 0.111 Uiso calc 0.5 . .
H H1E 0.027075 0.332738 0.120975 0.111 Uiso calc 0.5 . .
H H1F -0.019723 0.432137 0.078100 0.111 Uiso calc 0.5 . .
C C2 0.14379(18) 0.44258(16) 0.13885(14) 0.0599(5) Uani d 1 . .
C C3 0.1294(14) 0.4818(9) 0.2175(9) 0.059(3) Uani d 0.364(17) A 1
H H3A 0.050608 0.473207 0.219651 0.071 Uiso calc 0.364(17) A 1
H H3B 0.175548 0.441728 0.259518 0.071 Uiso calc 0.364(17) A 1
C C3A 0.0868(10) 0.5267(10) 0.1747(9) 0.064(3) Uani d 0.180(5) A 2
H H3A1 0.047021 0.569168 0.131827 0.077 Uiso calc 0.180(5) A 2
H H3A2 0.030002 0.497480 0.199000 0.077 Uiso calc 0.180(5) A 2
C C3B 0.1594(10) 0.4767(6) 0.2242(5) 0.0511(19) Uani d 0.456(17) A 3
H H3B1 0.098010 0.449776 0.245138 0.061 Uiso calc 0.456(17) A 3
H H3B2 0.230207 0.449748 0.255518 0.061 Uiso calc 0.456(17) A 3
C C4 0.16105(19) 0.58891(16) 0.23335(15) 0.0637(5) Uani d 1 . .
C C5 0.160(2) 0.6065(14) 0.3199(9) 0.098(5) Uani d 0.364(17) A 1
H H5A 0.085465 0.591680 0.327628 0.148 Uiso calc 0.364(17) A 1
H H5B 0.214878 0.564095 0.353204 0.148 Uiso calc 0.364(17) A 1
H H5C 0.177976 0.674851 0.333414 0.148 Uiso calc 0.364(17) A 1
C C5A 0.102(3) 0.663(2) 0.2679(17) 0.095(6) Uani d 0.180(5) A 2
H H5A1 0.035509 0.634659 0.279510 0.142 Uiso calc 0.180(5) A 2
H H5A2 0.151599 0.687524 0.315978 0.142 Uiso calc 0.180(5) A 2
H H5A3 0.081045 0.717436 0.231304 0.142 Uiso calc 0.180(5) A 2
C C5B 0.1203(12) 0.6346(10) 0.3010(8) 0.086(5) Uani d 0.456(17) A 3
H H5B1 0.126479 0.705777 0.298946 0.129 Uiso calc 0.456(17) A 3
H H5B2 0.042331 0.616501 0.296779 0.129 Uiso calc 0.456(17) A 3
H H5B3 0.166122 0.610673 0.350427 0.129 Uiso calc 0.456(17) A 3
C C6 0.0531(10) 0.6370(15) 0.1759(13) 0.114(5) Uani d 0.364(17) A 1
H H6A -0.014321 0.603944 0.182677 0.171 Uiso calc 0.364(17) A 1
H H6B 0.049146 0.706407 0.188296 0.171 Uiso calc 0.364(17) A 1
H H6C 0.058977 0.629908 0.122030 0.171 Uiso calc 0.364(17) A 1
C C6A 0.2172(14) 0.4997(10) 0.2991(8) 0.083(5) Uani d 0.180(5) A 2
H H6A1 0.157272 0.465640 0.315987 0.124 Uiso calc 0.180(5) A 2
H H6A2 0.258472 0.453089 0.274655 0.124 Uiso calc 0.180(5) A 2
H H6A3 0.267893 0.529531 0.344157 0.124 Uiso calc 0.180(5) A 2
C C6B 0.0909(13) 0.6463(11) 0.1561(9) 0.122(5) Uani d 0.456(17) A 3
H H6B1 0.112350 0.621123 0.109966 0.183 Uiso calc 0.456(17) A 3
H H6B2 0.010915 0.636005 0.150740 0.183 Uiso calc 0.456(17) A 3
H H6B3 0.107417 0.716267 0.161363 0.183 Uiso calc 0.456(17) A 3
C C7 0.35175(15) 0.58189(13) 0.19626(11) 0.0459(4) Uani d 1 . .
C C8 0.45823(15) 0.62927(12) 0.21358(11) 0.0456(4) Uani d 1 . .
H H8 0.468949 0.684508 0.246821 0.055 Uiso calc 1 . .
C C9 0.54745(14) 0.59709(12) 0.18321(9) 0.0403(3) Uani d 1 . .
C C10 0.53355(14) 0.51243(12) 0.13425(10) 0.0417(3) Uani d 1 . .
C C11 0.42854(15) 0.46747(12) 0.11424(10) 0.0447(4) Uani d 1 . .
H H11 0.417572 0.413641 0.079560 0.054 Uiso calc 1 . .
C C12 0.33801(14) 0.50047(12) 0.14461(10) 0.0423(3) Uani d 1 . .
C C13 0.77760(17) 0.58891(16) 0.33833(13) 0.0586(5) Uani d 1 . .
C C14 0.7695(3) 0.5834(3) 0.41662(16) 0.0881(8) Uani d 1 . .
H H14 0.729795 0.631795 0.437442 0.106 Uiso calc 1 . .
C C15 0.8207(3) 0.5059(3) 0.4629(2) 0.1119(12) Uani d 1 . .
H H15 0.816008 0.502556 0.515528 0.134 Uiso calc 1 . .
C C16 0.8792(3) 0.4326(3) 0.4332(2) 0.0973(10) Uani d 1 . .
C C17 0.8859(2) 0.4391(2) 0.3547(2) 0.0872(8) Uani d 1 . .
H H17 0.925397 0.390577 0.333908 0.105 Uiso calc 1 . .
C C18 0.8346(2) 0.51710(17) 0.30679(15) 0.0673(5) Uani d 1 . .
H H18 0.838731 0.520575 0.254040 0.081 Uiso calc 1 . .
C C19 0.9379(4) 0.3478(3) 0.4859(3) 0.1435(18) Uani d 1 . .
H H19A 0.973946 0.304107 0.455528 0.215 Uiso calc 1 . .
H H19B 0.994052 0.374706 0.529457 0.215 Uiso calc 1 . .
H H19C 0.882461 0.311159 0.505937 0.215 Uiso calc 1 . .
C C20 0.62321(17) 0.28371(13) 0.04958(11) 0.0510(4) Uani d 1 . .
C C21 0.5324(2) 0.22358(19) 0.05155(16) 0.0746(7) Uani d 1 . .
H H21 0.498160 0.225991 0.094159 0.089 Uiso calc 1 . .
C C22 0.4927(3) 0.1591(2) -0.0113(2) 0.0888(8) Uani d 1 . .
H H22 0.430333 0.118866 -0.010632 0.107 Uiso calc 1 . .
C C23 0.5426(3) 0.15274(19) -0.07427(15) 0.0775(7) Uani d 1 . .
C C24 0.6339(3) 0.21332(17) -0.07439(14) 0.0771(7) Uani d 1 . .
H H24 0.669421 0.209681 -0.116350 0.093 Uiso calc 1 . .
C C25 0.6739(2) 0.27929(15) -0.01361(13) 0.0648(6) Uani d 1 . .
H H25 0.734959 0.320747 -0.015115 0.078 Uiso calc 1 . .
C C26 0.4980(4) 0.0818(3) -0.1427(2) 0.1213(14) Uani d 1 . .
H H26A 0.543353 0.087731 -0.180952 0.182 Uiso calc 1 . .
H H26B 0.501983 0.014724 -0.123110 0.182 Uiso calc 1 . .
H H26C 0.420395 0.098117 -0.167197 0.182 Uiso calc 1 . .
N N1 0.23353(13) 0.45073(11) 0.11264(9) 0.0478(3) Uani d 1 . .
H H1 0.2338(19) 0.4203(15) 0.0665(8) 0.057 Uiso d 1 . .
N N2 0.2767(12) 0.616(2) 0.242(2) 0.059(4) Uani d 0.46(8) A 1
H H2 0.308(4) 0.666(4) 0.274(3) 0.061(17) Uiso d 0.46(8) A 1
N N2A 0.2612(15) 0.6303(8) 0.216(2) 0.054(3) Uani d 0.54(8) A 2
H H2A 0.281(4) 0.689(2) 0.240(4) 0.056(14) Uiso d 0.54(8) A 2
N N3 0.65085(13) 0.65168(11) 0.19616(9) 0.0461(3) Uani d 1 . .
H H3 0.6907(11) 0.6490(14) 0.1552(6) 0.055 Uiso d 1 . .
N N4 0.62609(13) 0.47384(11) 0.10581(10) 0.0494(3) Uani d 1 . .
H H4 0.6666(13) 0.5179(8) 0.0810(12) 0.059 Uiso d 1 . .
O O1 0.64945(13) 0.74462(12) 0.32091(9) 0.0679(4) Uani d 1 . .
O O2 0.81601(13) 0.74603(11) 0.26263(10) 0.0647(4) Uani d 1 . .
O O3 0.64571(13) 0.32884(11) 0.19698(8) 0.0588(3) Uani d 1 . .
O O4 0.79906(12) 0.37377(12) 0.13173(11) 0.0703(4) Uani d 1 . .
S S1 0.72286(4) 0.69330(3) 0.28105(3) 0.05025(13) Uani d 1 . .
S S2 0.68051(4) 0.36448(3) 0.12885(3) 0.04832(13) Uani d 1 . .
Cl Cl1 0.77582(6) 0.64137(5) 0.05150(3) 0.0808(2) Uani d 1 . .
O O5 0.8361(12) 0.8495(6) 0.1186(6) 0.145(4) Uani d 0.3 . .
H H5F 0.845(16) 0.837(9) 0.1767(14) 0.217 Uiso d 0.3 . .
H H5G 0.812(16) 0.785(5) 0.090(5) 0.217 Uiso d 0.3 . .
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
C1 0.0443(11) 0.0913(16) 0.0869(17) -0.0177(11) 0.0154(11) -0.0042(13)
C2 0.0508(10) 0.0610(11) 0.0722(13) -0.0108(9) 0.0231(10) -0.0090(9)
C3 0.052(7) 0.065(4) 0.069(4) -0.010(4) 0.028(4) -0.008(3)
C3A 0.047(5) 0.071(5) 0.078(6) 0.004(4) 0.021(5) -0.013(5)
C3B 0.041(4) 0.058(3) 0.060(3) -0.008(2) 0.022(3) 0.007(2)
C4 0.0493(11) 0.0647(12) 0.0854(15) -0.0077(9) 0.0324(11) -0.0138(10)
C5 0.155(13) 0.064(8) 0.097(7) -0.034(8) 0.072(8) -0.028(5)
C5A 0.105(11) 0.090(12) 0.121(13) -0.034(10) 0.090(11) -0.012(10)
C5B 0.096(7) 0.071(9) 0.121(9) -0.025(6) 0.085(8) -0.028(7)
C6 0.046(5) 0.079(6) 0.209(13) 0.020(5) 0.012(7) 0.002(6)
C6A 0.104(12) 0.082(9) 0.074(9) -0.014(8) 0.042(9) -0.014(7)
C6B 0.066(7) 0.074(5) 0.195(11) 0.028(6) -0.028(7) -0.002(6)
C7 0.0399(8) 0.0469(8) 0.0531(9) 0.0004(7) 0.0155(7) -0.0015(7)
C8 0.0425(9) 0.0449(8) 0.0505(9) -0.0014(7) 0.0133(7) -0.0060(7)
C9 0.0364(8) 0.0438(8) 0.0402(8) -0.0005(6) 0.0081(6) 0.0027(6)
C10 0.0378(8) 0.0448(8) 0.0443(8) 0.0012(6) 0.0131(7) 0.0008(6)
C11 0.0430(9) 0.0445(8) 0.0474(9) -0.0023(7) 0.0126(7) -0.0039(7)
C12 0.0350(8) 0.0449(8) 0.0466(9) -0.0025(6) 0.0089(7) 0.0015(7)
C13 0.0458(10) 0.0680(12) 0.0574(11) -0.0094(9) 0.0031(9) 0.0001(9)
C14 0.0862(19) 0.117(2) 0.0585(13) 0.0072(16) 0.0119(13) 0.0091(14)
C15 0.116(3) 0.143(3) 0.0682(17) 0.006(2) 0.0053(17) 0.0305(19)
C16 0.0831(19) 0.095(2) 0.096(2) -0.0129(16) -0.0138(17) 0.0302(17)
C17 0.0715(16) 0.0658(14) 0.114(2) -0.0009(12) 0.0012(15) 0.0073(14)
C18 0.0613(12) 0.0619(12) 0.0745(14) -0.0022(10) 0.0076(11) 0.0012(10)
C19 0.123(3) 0.128(3) 0.151(4) -0.009(3) -0.027(3) 0.067(3)
C20 0.0546(10) 0.0469(9) 0.0538(10) 0.0097(8) 0.0170(8) -0.0003(7)
C21 0.0700(15) 0.0812(15) 0.0793(15) -0.0171(12) 0.0313(13) -0.0241(12)
C22 0.0756(17) 0.0878(17) 0.101(2) -0.0160(14) 0.0172(15) -0.0305(16)
C23 0.099(2) 0.0662(13) 0.0595(13) 0.0223(13) 0.0024(13) -0.0118(11)
C24 0.118(2) 0.0617(12) 0.0573(12) 0.0185(14) 0.0316(14) 0.0023(10)
C25 0.0870(16) 0.0518(10) 0.0634(12) 0.0080(10) 0.0336(12) 0.0064(9)
C26 0.168(4) 0.098(2) 0.081(2) 0.020(2) -0.004(2) -0.0343(17)
N1 0.0393(7) 0.0534(8) 0.0512(8) -0.0047(6) 0.0117(6) -0.0044(6)
N2 0.047(3) 0.069(6) 0.067(8) -0.005(3) 0.025(4) -0.022(5)
N2A 0.051(3) 0.045(3) 0.075(8) -0.005(2) 0.032(4) -0.009(3)
N3 0.0399(7) 0.0539(8) 0.0457(8) -0.0062(6) 0.0128(6) -0.0045(6)
N4 0.0462(8) 0.0460(7) 0.0628(9) -0.0011(6) 0.0261(7) -0.0019(6)
O1 0.0584(9) 0.0778(9) 0.0680(9) 0.0007(7) 0.0163(7) -0.0254(7)
O2 0.0539(8) 0.0638(8) 0.0754(10) -0.0187(7) 0.0136(7) -0.0066(7)
O3 0.0634(9) 0.0612(7) 0.0532(7) 0.0051(6) 0.0169(7) 0.0038(6)
O4 0.0397(7) 0.0790(9) 0.0943(12) 0.0061(7) 0.0201(7) -0.0029(8)
S1 0.0423(2) 0.0536(2) 0.0542(3) -0.00587(17) 0.01008(18) -0.00933(18)
S2 0.0398(2) 0.0520(2) 0.0550(3) 0.00360(17) 0.01484(18) -0.00086(18)
Cl1 0.0862(4) 0.1064(4) 0.0587(3) -0.0452(3) 0.0346(3) -0.0196(3)
O5 0.239(13) 0.091(5) 0.124(7) -0.054(7) 0.082(8) -0.020(5)
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C2 C1 H1D . . 109.5 ?
C2 C1 H1E . . 109.5 ?
H1D C1 H1E . . 109.5 ?
C2 C1 H1F . . 109.5 ?
H1D C1 H1F . . 109.5 ?
H1E C1 H1F . . 109.5 ?
N1 C2 C1 . . 119.2(2) ?
N1 C2 C3 . . 125.5(6) ?
C1 C2 C3 . . 115.3(6) ?
N1 C2 C3B . . 113.7(5) ?
C1 C2 C3B . . 126.3(4) ?
N1 C2 C3A . . 125.8(5) ?
C1 C2 C3A . . 102.0(5) ?
C4 C3 C2 . . 115.0(9) ?
C4 C3 H3A . . 108.5 ?
C2 C3 H3A . . 108.5 ?
C4 C3 H3B . . 108.5 ?
C2 C3 H3B . . 108.5 ?
H3A C3 H3B . . 107.5 ?
C4 C3A C2 . . 116.5(8) ?
C4 C3A H3A1 . . 108.2 ?
C2 C3A H3A1 . . 108.2 ?
C4 C3A H3A2 . . 108.2 ?
C2 C3A H3A2 . . 108.2 ?
H3A1 C3A H3A2 . . 107.3 ?
C4 C3B C2 . . 113.4(6) ?
C4 C3B H3B1 . . 108.9 ?
C2 C3B H3B1 . . 108.9 ?
C4 C3B H3B2 . . 108.9 ?
C2 C3B H3B2 . . 108.9 ?
H3B1 C3B H3B2 . . 107.7 ?
N2A C4 C5A . . 110.3(11) ?
N2A C4 C3A . . 119.2(13) ?
C5A C4 C3A . . 114.1(15) ?
N2 C4 C3 . . 118.0(12) ?
C5B C4 C3B . . 119.2(7) ?
N2 C4 C5 . . 95.7(15) ?
C3 C4 C5 . . 105.6(9) ?
N2 C4 C6 . . 127.3(19) ?
C3 C4 C6 . . 98.0(11) ?
C5 C4 C6 . . 111.0(11) ?
C5B C4 C6B . . 104.4(8) ?
C3B C4 C6B . . 113.5(7) ?
N2A C4 C6A . . 101.3(12) ?
C5A C4 C6A . . 111.8(12) ?
C3A C4 C6A . . 98.6(8) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C5A H5A1 . . 109.5 ?
C4 C5A H5A2 . . 109.5 ?
H5A1 C5A H5A2 . . 109.5 ?
C4 C5A H5A3 . . 109.5 ?
H5A1 C5A H5A3 . . 109.5 ?
H5A2 C5A H5A3 . . 109.5 ?
C4 C5B H5B1 . . 109.5 ?
C4 C5B H5B2 . . 109.5 ?
H5B1 C5B H5B2 . . 109.5 ?
C4 C5B H5B3 . . 109.5 ?
H5B1 C5B H5B3 . . 109.5 ?
H5B2 C5B H5B3 . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C4 C6A H6A1 . . 109.5 ?
C4 C6A H6A2 . . 109.5 ?
H6A1 C6A H6A2 . . 109.5 ?
C4 C6A H6A3 . . 109.5 ?
H6A1 C6A H6A3 . . 109.5 ?
H6A2 C6A H6A3 . . 109.5 ?
C4 C6B H6B1 . . 109.5 ?
C4 C6B H6B2 . . 109.5 ?
H6B1 C6B H6B2 . . 109.5 ?
C4 C6B H6B3 . . 109.5 ?
H6B1 C6B H6B3 . . 109.5 ?
H6B2 C6B H6B3 . . 109.5 ?
N2A C7 C12 . . 122.9(10) ?
N2A C7 C8 . . 118.3(7) ?
C12 C7 C8 . . 117.10(15) ?
C12 C7 N2 . . 128.2(5) ?
C8 C7 N2 . . 114.2(5) ?
C9 C8 C7 . . 122.55(16) ?
C9 C8 H8 . . 118.7 ?
C7 C8 H8 . . 118.7 ?
C8 C9 C10 . . 119.50(15) ?
C8 C9 N3 . . 121.17(15) ?
C10 C9 N3 . . 119.20(14) ?
C11 C10 C9 . . 118.64(15) ?
C11 C10 N4 . . 120.53(15) ?
C9 C10 N4 . . 120.83(15) ?
C10 C11 C12 . . 121.74(16) ?
C10 C11 H11 . . 119.1 ?
C12 C11 H11 . . 119.1 ?
C11 C12 C7 . . 120.36(15) ?
C11 C12 N1 . . 114.10(15) ?
C7 C12 N1 . . 125.28(15) ?
C18 C13 C14 . . 120.8(2) ?
C18 C13 S1 . . 119.54(18) ?
C14 C13 S1 . . 119.5(2) ?
C15 C14 C13 . . 119.2(3) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 121.6(3) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C17 . . 118.4(3) ?
C15 C16 C19 . . 120.9(4) ?
C17 C16 C19 . . 120.6(4) ?
C16 C17 C18 . . 120.9(3) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C13 C18 C17 . . 119.1(3) ?
C13 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 120.3(2) ?
C21 C20 S2 . . 120.89(16) ?
C25 C20 S2 . . 118.76(17) ?
C20 C21 C22 . . 118.7(2) ?
C20 C21 H21 . . 120.7 ?
C22 C21 H21 . . 120.7 ?
C23 C22 C21 . . 122.0(3) ?
C23 C22 H22 . . 119.0 ?
C21 C22 H22 . . 119.0 ?
C22 C23 C24 . . 118.1(2) ?
C22 C23 C26 . . 121.3(3) ?
C24 C23 C26 . . 120.6(3) ?
C23 C24 C25 . . 121.2(2) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C20 . . 119.7(2) ?
C24 C25 H25 . . 120.1 ?
C20 C25 H25 . . 120.1 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C2 N1 C12 . . 130.82(17) ?
C2 N1 H1 . . 117.4(14) ?
C12 N1 H1 . . 111.8(14) ?
C7 N2 C4 . . 127.3(10) ?
C7 N2 H2 . . 112(3) ?
C4 N2 H2 . . 121(3) ?
C7 N2A C4 . . 129.0(8) ?
C7 N2A H2A . . 113(2) ?
C4 N2A H2A . . 113(2) ?
C9 N3 S1 . . 125.77(12) ?
C9 N3 H3 . . 116.5(7) ?
S1 N3 H3 . . 115.7(7) ?
C10 N4 S2 . . 123.45(12) ?
C10 N4 H4 . . 118.0(7) ?
S2 N4 H4 . . 117.4(7) ?
O1 S1 O2 . . 118.91(10) ?
O1 S1 N3 . . 110.15(9) ?
O2 S1 N3 . . 104.47(9) ?
O1 S1 C13 . . 107.83(11) ?
O2 S1 C13 . . 108.09(10) ?
N3 S1 C13 . . 106.79(9) ?
O3 S2 O4 . . 119.35(10) ?
O3 S2 N4 . . 109.02(8) ?
O4 S2 N4 . . 105.98(9) ?
O3 S2 C20 . . 107.58(9) ?
O4 S2 C20 . . 106.72(10) ?
N4 S2 C20 . . 107.67(9) ?
H5F O5 H5G . . 107(2) ?
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
C1 C2 . 1.480(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C1 H1D . 0.9600 ?
C1 H1E . 0.9600 ?
C1 H1F . 0.9600 ?
C2 N1 . 1.277(3) ?
C2 C3 . 1.511(11) ?
C2 C3B . 1.519(9) ?
C2 C3A . 1.530(10) ?
C3 C4 . 1.498(11) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3A C4 . 1.453(11) ?
C3A H3A1 . 0.9700 ?
C3A H3A2 . 0.9700 ?
C3B C4 . 1.515(9) ?
C3B H3B1 . 0.9700 ?
C3B H3B2 . 0.9700 ?
C4 N2 . 1.421(10) ?
C4 N2A . 1.431(8) ?
C4 C5A . 1.44(3) ?
C4 C5B . 1.508(8) ?
C4 C5 . 1.525(12) ?
C4 C6 . 1.582(11) ?
C4 C6B . 1.605(10) ?
C4 C6A . 1.683(13) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C5A H5A1 . 0.9600 ?
C5A H5A2 . 0.9600 ?
C5A H5A3 . 0.9600 ?
C5B H5B1 . 0.9600 ?
C5B H5B2 . 0.9600 ?
C5B H5B3 . 0.9600 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C6A H6A1 . 0.9600 ?
C6A H6A2 . 0.9600 ?
C6A H6A3 . 0.9600 ?
C6B H6B1 . 0.9600 ?
C6B H6B2 . 0.9600 ?
C6B H6B3 . 0.9600 ?
C7 N2A . 1.382(10) ?
C7 C12 . 1.399(2) ?
C7 C8 . 1.404(2) ?
C7 N2 . 1.413(13) ?
C8 C9 . 1.378(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.406(2) ?
C9 N3 . 1.421(2) ?
C10 C11 . 1.375(2) ?
C10 N4 . 1.424(2) ?
C11 C12 . 1.395(2) ?
C11 H11 . 0.9300 ?
C12 N1 . 1.421(2) ?
C13 C18 . 1.372(3) ?
C13 C14 . 1.387(3) ?
C13 S1 . 1.756(2) ?
C14 C15 . 1.371(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.381(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.386(5) ?
C16 C19 . 1.528(5) ?
C17 C18 . 1.390(4) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.370(3) ?
C20 C25 . 1.379(3) ?
C20 S2 . 1.761(2) ?
C21 C22 . 1.387(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.371(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.373(4) ?
C23 C26 . 1.519(4) ?
C24 C25 . 1.375(3) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
N1 H1 . 0.899(9) ?
N2 H2 . 0.901(10) ?
N2A H2A . 0.901(10) ?
N3 S1 . 1.6237(15) ?
N3 H3 . 0.949(7) ?
N4 S2 . 1.6207(16) ?
N4 H4 . 0.936(7) ?
O1 S1 . 1.4259(15) ?
O2 S1 . 1.4297(14) ?
O3 S2 . 1.4283(14) ?
O4 S2 . 1.4289(15) ?
O5 H5F . 1.003(10) ?
O5 H5G . 1.006(10) ?
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
N3 H3 Cl1 . 0.949(7) 2.278(7) 3.2256(15) 176.5(11) yes
N4 H4 Cl1 . 0.936(7) 2.253(9) 3.1686(15) 165.7(19) yes
N1 H1 Cl1 3_665 0.899(9) 2.188(10) 3.0837(16) 174(2) yes
N2 H2 O3 2_655 0.901(10) 2.28(4) 3.114(19) 154(6) yes
N2A H2A O3 2_655 0.901(10) 2.25(2) 3.142(17) 173(4) yes
O5 H5G Cl1 . 1.006(10) 2.05(2) 3.050(8) 170(10) yes
O5 H5F O2 . 1.003(10) 2.02(4) 2.921(9) 148(7) yes
C21 H21 O1 2_645 0.93 2.58 3.482(3) 162.9 yes
C1 H1A O4 1_455 0.96 2.31 3.218(3) 156.5 yes
C26 H26B C14 4_565 0.96 3.41 3.896(5) 113.6 yes
C19 H19B C14 3_766 0.96 2.85 3.664(5) 143.4 yes
C19 H19B C15 3_766 0.96 2.73 3.458(6) 132.8 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . 51.1(15) ?
C1 C2 C3 C4 . . . . -130.7(9) ?
N1 C2 C3A C4 . . . . -46.8(14) ?
C1 C2 C3A C4 . . . . 173.1(9) ?
N1 C2 C3B C4 . . . . 76.3(8) ?
C1 C2 C3B C4 . . . . -114.2(6) ?
C2 C3A C4 N2A . . . . 49.8(16) ?
C2 C3A C4 C5A . . . . -177.0(12) ?
C2 C3A C4 C6A . . . . -58.3(12) ?
C2 C3 C4 N2 . . . . -65(2) ?
C2 C3 C4 C5 . . . . -170.4(16) ?
C2 C3 C4 C6 . . . . 75.1(15) ?
C2 C3B C4 C5B . . . . 151.0(10) ?
C2 C3B C4 C6B . . . . 27.3(14) ?
N2A C7 C8 C9 . . . . -167.0(15) ?
C12 C7 C8 C9 . . . . -1.4(3) ?
N2 C7 C8 C9 . . . . 171.2(19) ?
C7 C8 C9 C10 . . . . -1.4(3) ?
C7 C8 C9 N3 . . . . 174.40(16) ?
C8 C9 C10 C11 . . . . 3.8(2) ?
N3 C9 C10 C11 . . . . -172.07(15) ?
C8 C9 C10 N4 . . . . -176.23(16) ?
N3 C9 C10 N4 . . . . 7.9(2) ?
C9 C10 C11 C12 . . . . -3.5(3) ?
N4 C10 C11 C12 . . . . 176.55(16) ?
C10 C11 C12 C7 . . . . 0.6(3) ?
C10 C11 C12 N1 . . . . 175.10(16) ?
N2A C7 C12 C11 . . . . 166.7(13) ?
C8 C7 C12 C11 . . . . 1.8(3) ?
N2 C7 C12 C11 . . . . -170(2) ?
N2A C7 C12 N1 . . . . -7.1(14) ?
C8 C7 C12 N1 . . . . -172.00(16) ?
N2 C7 C12 N1 . . . . 17(2) ?
C18 C13 C14 C15 . . . . 1.0(4) ?
S1 C13 C14 C15 . . . . -174.6(3) ?
C13 C14 C15 C16 . . . . -0.7(6) ?
C14 C15 C16 C17 . . . . 0.4(6) ?
C14 C15 C16 C19 . . . . 178.7(3) ?
C15 C16 C17 C18 . . . . -0.4(5) ?
C19 C16 C17 C18 . . . . -178.8(3) ?
C14 C13 C18 C17 . . . . -1.0(4) ?
S1 C13 C18 C17 . . . . 174.57(18) ?
C16 C17 C18 C13 . . . . 0.7(4) ?
C25 C20 C21 C22 . . . . -0.4(4) ?
S2 C20 C21 C22 . . . . -178.0(2) ?
C20 C21 C22 C23 . . . . 1.0(5) ?
C21 C22 C23 C24 . . . . -0.6(5) ?
C21 C22 C23 C26 . . . . -179.9(3) ?
C22 C23 C24 C25 . . . . -0.6(4) ?
C26 C23 C24 C25 . . . . 178.7(3) ?
C23 C24 C25 C20 . . . . 1.3(4) ?
C21 C20 C25 C24 . . . . -0.8(3) ?
S2 C20 C25 C24 . . . . 176.93(18) ?
C1 C2 N1 C12 . . . . 178.0(2) ?
C3 C2 N1 C12 . . . . -3.9(9) ?
C3B C2 N1 C12 . . . . -11.7(5) ?
C3A C2 N1 C12 . . . . 43.9(8) ?
C11 C12 N1 C2 . . . . 160.1(2) ?
C7 C12 N1 C2 . . . . -25.7(3) ?
C12 C7 N2 C4 . . . . -14(5) ?
C8 C7 N2 C4 . . . . 174(3) ?
C3 C4 N2 C7 . . . . 41(4) ?
C5 C4 N2 C7 . . . . 152(4) ?
C6 C4 N2 C7 . . . . -86(4) ?
C12 C7 N2A C4 . . . . 42(4) ?
C8 C7 N2A C4 . . . . -153(2) ?
C5A C4 N2A C7 . . . . 167(3) ?
C3A C4 N2A C7 . . . . -59(3) ?
C6A C4 N2A C7 . . . . 48(3) ?
C8 C9 N3 S1 . . . . 48.9(2) ?
C10 C9 N3 S1 . . . . -135.36(15) ?
C11 C10 N4 S2 . . . . -63.7(2) ?
C9 C10 N4 S2 . . . . 116.33(16) ?
C9 N3 S1 O1 . . . . -48.84(18) ?
C9 N3 S1 O2 . . . . -177.63(15) ?
C9 N3 S1 C13 . . . . 67.99(17) ?
C18 C13 S1 O1 . . . . 168.47(17) ?
C14 C13 S1 O1 . . . . -15.9(2) ?
C18 C13 S1 O2 . . . . -61.8(2) ?
C14 C13 S1 O2 . . . . 113.8(2) ?
C18 C13 S1 N3 . . . . 50.1(2) ?
C14 C13 S1 N3 . . . . -134.3(2) ?
C10 N4 S2 O3 . . . . -16.93(18) ?
C10 N4 S2 O4 . . . . -146.59(16) ?
C10 N4 S2 C20 . . . . 99.50(16) ?
C21 C20 S2 O3 . . . . 20.1(2) ?
C25 C20 S2 O3 . . . . -157.57(16) ?
C21 C20 S2 O4 . . . . 149.3(2) ?
C25 C20 S2 O4 . . . . -28.37(19) ?
C21 C20 S2 N4 . . . . -97.3(2) ?
C25 C20 S2 N4 . . . . 85.05(18) ?

_cod_database_fobs_code 2312588