#------------------------------------------------------------------------------
#$Date: 2018-01-13 08:31:31 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548671.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_1548671
loop_
_publ_author_name
'El-Hiti, Gamal A.'
'Mohamed, Hanan A.'
'Abdel-Wahab, Bakr F.'
'Alotaibi, Mohammad Hayal'
'Hegazy, Amany S.'
'Kariuki, Benson M.'
_publ_section_title
;
 4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
;
_journal_coeditor_code           XU4033
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180036
_journal_paper_doi               10.1107/S2414314618000366
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C37 H28 Br Cl N8 S'
_chemical_formula_moiety         'C37 H28 Br Cl N8 S'
_chemical_formula_sum            'C37 H28 Br Cl N8 S'
_chemical_formula_weight         732.09
_chemical_name_systematic
4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.198(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4220(7)
_cell_length_b                   13.4232(5)
_cell_length_c                   23.8943(14)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.8850
_cell_measurement_theta_min      3.5360
_cell_volume                     3342.7(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.927
_diffrn_reflns_theta_min         2.974
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.953
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0663P)^2^+2.0474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                3958
_reflns_number_total             7792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1548671
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_file
;
   0   0   4 77564.4 1147.76   1
   0   0   5 309.339 47.5851   1
   0   0   6 37471.9 649.212   1
   0   0   7 1757.80 109.872   1
   0   0   8 2063.16 118.395   1
   0   0   9 122.379 47.2439   1
   0   0  10 75939.5 1269.63   1
   0   0  11 539.314 78.5693   1
   0   0  12 18329.1 482.608   1
   0   0  13 766.365 101.116   1
   0   0  14 1975.27 156.168   1
   0   0  15 406.842 75.3793   1
   0   0  16 294.144 67.6108   1
   0   0  17 239.310 63.1621   1
   0   0  18 3138.77 220.430   1
   0   0  19 261.883 75.6466   1
   0   0  20 311.628 80.2827   1
   0   0  21 120.292 53.2378   1
   0   0  22 600.904 117.062   1
   0   0  23 108.296 60.4746   1
   0   0 -23 280.504 116.653   2
   0   0 -24 2106.40 251.688   2
   0   0 -25 79.6904 66.4763   2
   0   0 -26 578.027 149.240   2
   0   0 -27 179.700 106.107   2
   0   0 -28 304.488 128.946   2
   0   0 -29 171.462 114.339   2
   0   0 -30 318.883 129.847   2
   0   0 -31 98.8687 102.547   2
   0   1   3 11912.2 259.533   1
   0   1   4 8361.38 219.870   1
   0  -1  -5 6872.88 205.595   1
   0   1   5 6922.36 204.759   1
   0   1   6 3405.45 148.173   1
   0  -1  -6 3658.61 147.293   1
   0   1   7 7073.90 234.931   1
   0  -1  -7 7521.67 237.079   1
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   0  -1   9 1537.65 97.4250   1
   0   1   9 1641.79 115.245   1
   0  -1  -9 1549.12 115.224   1
   0  -1  10 18.4460 26.4816   1
   0   1  10 43.3360 30.6927   1
   0   1  11 10853.9 354.317   1
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   0  -1  13 872.482 92.2496   1
   0   1  13 761.744 93.8464   1
   0  -1  14 4072.66 206.770   1
   0   1  14 3872.72 221.935   1
   0  -1  15 3166.11 188.646   1
   0   1  15 2674.75 195.840   1
   0   1  16 2489.54 190.935   1
   0  -1  16 2238.32 164.413   1
   0   1  17 108.235 58.8745   1
   0  -1  17 30.0267 33.1130   1
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   0   1  18 473.219 89.1696   1
   0  -1  19-16.7746 48.0237   1
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   0  -1  20 228.974 63.6545   1
   0   1  20 324.827 84.8950   1
   0  -1  21 49.0069 43.3907   1
   0   1  21 74.4537 47.1716   1
   0  -1  22-67.0760 51.5622   1
   0   1  22 40.0249 57.7014   1
   0  -1 -22-20.5958 76.6684   2
   0   1 -23 185.500 90.2376   2
   0  -1 -23 125.215 96.8861   2
   0  -1  23 192.881 62.1514   1
   0  -1 -24 223.561 109.134   2
   0   1 -24 166.397 81.0828   2
   0  -1  24 118.398 61.2437   1
   0  -1 -25 22.8214 91.7040   2
   0   1 -25-58.0820 72.7825   2
   0  -1 -26 781.329 176.962   2
   0   1 -26 712.784 160.866   2
   0   1 -27-84.4177 97.7719   2
   0  -1 -27 62.5697 103.424   2
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   0   1 -28 174.447 109.325   2
   0  -1 -29 17.6264 91.1545   2
   0   1 -29-214.021 108.558   2
   0  -1 -30 199.255 140.867   2
   0   1 -30 9.66126 72.5810   2
   0   1 -31-192.964 114.107   2
   0  -2   0 11646.1 240.336   1
   0   2   0 11265.4 240.118   1
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   0   2   2 30298.7 545.802   1
   0   2   3 191554. 2759.45   1
   0   2   4 110878. 1686.25   1
   0   2   5 303.664 41.8723   1
   0  -2  -6 1619.80 104.905   1
   0   2   6 1544.27 103.301   1
   0   2   7 4291.47 194.417   1
   0  -2  -7 4674.91 194.331   1
   0   2   8 28795.8 623.672   1
   0  -2  -8 26713.8 600.722   1
   0  -2  -9 6438.40 255.029   1
   0   2   9 6938.20 268.899   1
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   0  -2  11 74.1839 30.8290   1
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   0   2  12 12642.8 425.130   1
   0  -2 -12 12573.6 405.289   1
   0   2  13 1219.95 126.198   1
   0  -2  13 1092.98 98.3788   1
   0   2  14 9758.14 391.884   1
   0  -2  14 9898.65 319.725   1
   0   2  15 3500.17 232.681   1
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   0   2  20-63.6603 62.8237   1
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   0   2 -32 0.31924 80.2808   2
   0  -3   0-4.03875 11.0222   2
   0  -3   0 0.79137 18.5959   1
   0   3   0-6.03695 17.2113   1
   0  -3  -1 4791.51 142.482   2
   0  -3   1 5468.36 163.258   1
   0  -3  -1 5277.25 177.876   1
   0   3   1 5192.53 180.506   1
   0  -3  -2 132.226 36.8972   1
   0  -3  -2 100.864 23.6012   2
   0   3   2 94.5064 30.5516   1
   0   3   3 9407.95 277.996   1
   0   3   4 5295.95 209.345   1
   0   3   5 12842.3 364.006   1
   0   3   6 2574.45 154.413   1
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   0   3   8 4450.61 222.345   1
   0  -3  -8 4421.55 209.660   1
   0   3   9 8685.78 331.342   1
   0  -3  -9 9240.24 331.599   1
   0   3  10 193.904 60.1916   1
   0  -3 -10 185.590 57.8478   1
   0   3  11 15546.7 489.715   1
   0   3  12 3865.76 234.699   1
   0   3  13 2494.69 197.354   1
   0  -3  13 2439.49 133.721   1
   0  -3  14 555.486 70.6523   1
   0   3  14 538.618 100.157   1
   0  -3 -14 552.177 94.9730   1
   0  -3  15 298.007 56.1057   1
   0   3  15 314.321 83.4958   1
   0   3  16 275.809 75.5259   1
   0  -3  16 269.147 57.5217   1
   0   3  17 35.3472 45.0918   1
   0  -3  17 53.3031 36.6300   1
   0   3  18 2105.43 207.568   1
   0  -3  18 1873.11 145.511   1
   0   3  19 233.978 76.6226   1
   0  -3  19 138.048 45.4090   1
   0  -3 -20 1903.67 229.106   2
   0  -3  20 1715.31 153.242   1
   0  -3 -21-61.6043 77.0051   2
   0  -3  21-0.53582 32.9119   1
   0  -3 -22 175.273 88.4408   2
   0  -3  22 144.666 58.1200   1
   0   3 -22 143.213 86.7506   2
   0   3 -23 86.2023 85.5428   2
   0  -3  23 36.6246 40.4418   1
   0  -3 -23 80.4298 98.5179   2
   0   3 -24 626.311 141.318   2
   0  -3 -24 588.756 151.493   2
   0  -3 -25 206.661 121.819   2
   0   3 -25 114.576 88.5992   2
   0   3 -26-45.5650 73.7490   2
   0  -3 -26 98.0573 99.9737   2
   0   3 -27 93.3453 74.4990   2
   0  -3 -27 178.615 118.130   2
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   0   3 -29 0.78994 86.8702   2
   0   3 -30-0.27784 72.2927   2
   0   3 -31 0.29365 73.1372   2
   0   3 -32 0.31059 87.7632   2
   0  -4   0 10898.8 295.350   1
   0  -4   0 10979.2 235.996   2
   0  -4  -1 20197.4 374.955   2
   0  -4  -1 19364.1 436.693   1
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   0  -4   1 17682.8 319.519   2
   0   4   1 18671.5 435.600   1
   0  -4  -2 18157.6 385.754   2
   0  -4  -2 17739.9 431.561   1
   0  -4   2 18545.4 390.217   1
   0   4   2 17279.5 435.448   1
   0   4   3 56066.2 1023.78   1
   0  -4  -3 58933.5 1022.54   1
   0  -4  -3 57752.8 970.874   2
   0   4   4 22273.4 533.972   1
   0  -4  -4 22312.1 500.984   2
   0   4  -5 760.878 51.3824   2
   0   4   5 689.589 85.6607   1
   0   4   6 1557.67 133.609   1
   0   4   7 18989.8 530.669   1
   0   4   8 9974.10 372.479   1
   0   4   9 5093.82 262.171   1
   0   4  10 8614.21 362.030   1
   0   4  11 4427.32 261.606   1
   0   4  12 339.505 81.5033   1
   0  -4 -13 7584.83 339.064   1
   0   4  13 7436.07 364.393   1
   0  -4  14 277.163 48.5709   1
   0  -4 -14 478.859 106.262   1
   0   4  14 350.640 82.0682   1
   0  -4  15 4624.16 199.168   1
   0  -4 -15 4681.96 284.303   1
   0   4  15 5030.82 310.040   1
   0   4  16 4121.39 284.490   1
   0  -4  16 3697.67 182.821   1
   0  -4 -16 3742.11 254.666   1
   0  -4  17 968.914 95.3766   1
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   0   4  18 110.143 70.1495   1
   0  -4 -18 2.96568 76.3874   2
   0  -4  18 65.0843 40.4965   1
   0  -4  19 2030.36 148.776   1
   0  -4 -19 2008.86 229.494   2
   0  -4 -20 232.500 95.8876   2
   0  -4  20 248.606 60.3646   1
   0  -4  21 426.464 76.2670   1
   0  -4 -21 554.128 144.433   2
   0   4 -22-40.1760 53.2954   2
   0  -4 -22 81.6433 85.8965   2
   0  -4  22 10.9158 32.5185   1
   0   4 -23 334.383 107.225   2
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   0  -4 -24 640.644 155.431   2
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   0  -4 -27 296.111 126.393   2
   0   4 -27 208.742 112.219   2
   0  -4 -28 59.3786 91.4850   2
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   0   4 -29-120.586 89.7788   2
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   0   4 -30 152.936 119.080   2
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   0  -5   0 57.4494 22.9347   2
   0  -5  -1 554.884 74.4698   1
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   0   5   1 620.489 74.9651   1
   0  -5   1 588.654 42.0963   2
   0  -5  -1 603.088 54.9509   2
   0  -5  -2 1437.33 114.273   1
   0  -5   2 1344.94 95.3289   1
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   0  -5  -2 1320.16 96.3004   2
   0  -5  -3 3560.80 188.039   1
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   0  -5  -3 3421.84 159.352   2
   0   5   3 3689.16 195.952   1
   0   5   4 3.64893 29.3440   1
   0  -5  -4 31.2190 45.6285   1
   0  -5  -4-19.3589 31.1023   2
   0   5  -5 237.823 23.8979   2
   0  -5  -5 326.134 61.1249   2
   0   5   5 329.722 66.9398   1
   0   5  -6 925.696 59.9293   2
   0   5   6 1102.55 119.193   1
   0  -5  -6 937.509 99.7590   2
   0   5   7 1311.82 134.586   1
   0   5  -7 1261.39 83.6377   2
   0  -5  -7 1198.72 119.881   2
   0   5   8 344.533 71.8888   1
   0  -5  -8 352.273 76.9294   2
   0   5   9 14.7628 34.5559   1
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   0   5  11 7845.45 374.738   1
   0   5  12 727.843 114.462   1
   0  -5 -13 42.6571 57.6326   1
   0   5  13 63.0443 47.3830   1
   0   5  14 1695.84 186.740   1
   0  -5 -14 1604.72 174.334   1
   0  -5 -14 1446.12 173.436   2
   0  -5 -15 4030.09 292.360   2
   0  -5 -15 3735.80 266.110   1
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   3   1  -4 483.419 62.1411   2
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   3   1  -1 37653.0 734.876   2
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   3   2 -31 11.5597 90.2274   2
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   3   2 -27-7.17101 70.7378   2
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   3  -2 -26 40.8608 93.7381   2
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   3  -2 -16 254.892 93.9167   2
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   3   2 -15 9634.49 415.401   2
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   3   2 -10 2168.62 165.158   2
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   3   2  -9 2225.10 160.982   2
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   3   2  -8 40906.4 847.277   2
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   3   2  -7 4654.45 214.477   2
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   3   2  -6 17011.5 443.785   2
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   3   2  -5 36218.7 727.776   2
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   3   2  -4 27323.9 588.511   2
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   3   2  -3 29.2038 28.7607   2
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   3   2  -2 11427.2 331.612   2
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   3   2  -1 9507.93 298.031   2
   3   2   0 5883.00 230.559   2
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   3  -2   0 6007.78 243.198   2
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   3   2   1 1053.59 100.283   2
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   3   3 -32 36.3681 121.896   2
   3   3 -31 132.494 96.5261   2
   3   3 -30-95.9517 110.688   2
   3  -3 -29-0.33095 88.7290   2
   3   3 -29-62.0539 84.5393   2
   3   3 -28 125.485 110.459   2
   3  -3 -28 69.0017 99.9852   2
   3  -3 -27 90.9563 102.907   2
   3   3 -27 105.560 95.9392   2
   3  -3 -26 61.5350 92.1405   2
   3   3 -26 0.23524 72.1220   2
   3  -3 -25 28.2532 82.4279   2
   3   3 -25 27.0216 74.5014   2
   3  -3 -24 54.2602 100.439   2
   3   3 -24 42.3443 63.0081   2
   3  -3 -23 196.021 109.031   2
   3   3 -23 117.259 84.6987   2
   3   3 -22 473.711 118.697   2
   3  -3 -22 444.687 127.352   2
   3  -3 -21 147.220 88.9579   2
   3   3 -21 117.856 76.0557   2
   3   3 -20 903.042 148.926   2
   3  -3 -20 1195.80 186.139   2
   3  -3 -19 413.514 115.813   2
   3   3 -19 299.056 95.3666   2
   3  -3 -18 1386.00 196.390   2
   3   3 -18 1483.09 174.571   2
   3   3 -17 2140.31 199.711   2
   3  -3 -17 2538.01 250.865   2
   3   3 -16 1521.74 165.507   2
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   3  -3 -16 1194.42 177.718   2
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   3  -3 -15 155.287 86.5495   2
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   3  -3 -14 211.087 75.9586   2
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   3   3 -12 1801.06 155.181   2
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   3   3 -11 303.479 67.6775   2
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   3   3 -10 302.063 54.1469   2
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   3   3  -9 1047.20 104.174   2
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   3   3  -8 1919.78 136.175   2
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   3   3  -7 1940.12 129.292   2
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   3   3  -6 6533.79 240.661   2
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   3   3  -5 11175.5 323.216   2
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   3  -3  -4 44905.3 918.818   2
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   3   3  -3 466.211 66.3504   2
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   3  -3  -3 490.015 81.5524   2
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   3   3  -2 2199.86 129.764   2
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   3  -3  -2 2280.09 150.649   2
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   3   3  -1 737.185 78.4644   2
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   3  -3   0 51544.6 957.895   2
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   3   3   0 49999.5 930.710   2
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   3  -3   2 55953.6 1036.34   2
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   3   4 -31 30.4453 102.806   2
   3   4 -30-16.4632 85.2274   2
   3   4 -29 66.7254 95.2414   2
   3  -4 -28 35.0024 92.0788   2
   3   4 -28-28.6389 71.5052   2
   3  -4 -27 177.041 140.331   2
   3   4 -27 131.159 104.445   2
   3   4 -26-48.3198 88.2636   2
   3  -4 -26 74.3991 88.2260   2
   3  -4 -25 49.7180 74.6254   2
   3   4 -25 190.916 103.805   2
   3  -4 -24 0.27101 78.7903   2
   3   4 -24-74.1596 73.8958   2
   3  -4 -23 866.399 190.639   2
   3   4 -23 700.987 141.146   2
   3  -4 -22 519.681 149.939   2
   3   4 -22 259.103 96.0574   2
   3  -4 -21 23.1277 84.6137   2
   3   4 -21 3.76899 58.0409   2
   3  -4 -20 1000.27 186.619   2
   3   4 -20 680.096 130.054   2
   3   4 -19 1364.15 175.870   2
   3  -4 -19 1465.87 210.321   2
   3  -4 -18-16.6632 75.4109   2
   3   4 -18 48.5817 58.2967   2
   3  -4 -17 196.661 83.5274   2
   3   4 -17 150.498 67.3651   2
   3  -4 -16 398.401 115.829   2
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   3  -4 -15 168.823 78.5975   2
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   3  -4 -14 70.1396 65.2379   2
   3   4 -13 2119.62 175.341   2
   3  -4 -13 2610.50 231.649   2
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   3   4 -12 572.612 86.4396   2
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   3   4 -11 17.7952 36.5546   2
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   3   4 -10 8.89204 39.2905   2
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   3   4  -9 2278.48 148.390   2
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   3   4  -8 23258.9 526.112   2
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   3   4  -7 5199.49 205.977   2
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   3   4  -6 1907.91 118.747   2
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   3  -4  -6 1895.63 163.404   2
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   3  -4  -5 14058.6 445.915   2
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   3   4  -5 13186.0 340.818   2
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   3  -4  -4 3607.32 211.803   2
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   3   4  -4 3653.35 161.619   2
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   3  -4  -3 824.318 97.0725   2
   3   4  -3 930.694 83.4017   2
   3   4  -2 1448.63 105.270   2
   3  -4  -2 1181.35 114.249   2
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   3   4  -1 48.3507 26.9203   2
   3  -4  -1 85.5039 46.9077   2
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   3  -4   0 9198.63 325.906   2
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   3  -4   1 1807.22 135.545   2
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   3  -4   2 97.0590 33.3340   2
   3  -4   3 4923.21 232.356   2
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   3  -4   4 842.209 99.9572   2
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   3  -4   5 35070.6 811.895   2
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   3  -4   6 1280.42 127.988   2
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   3   5 -30 0.26161 63.8496   2
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   3  -5 -28 0.33736 89.0508   2
   3  -5 -27-36.8929 97.9974   2
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   3  -5 -26 28.1566 88.6713   2
   3   5 -26 0.21593 65.3077   2
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   3   5 -25 50.5293 76.0354   2
   3  -5 -24 145.567 111.614   2
   3   5 -24 235.029 93.8303   2
   3   5 -23-100.438 72.0136   2
   3  -5 -23-0.26808 89.2431   2
   3  -5 -22 445.154 153.925   2
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  12  -2  -9-168.641 93.8875   2
  12   2  -9 225.274 122.032   2
  12  -2  -8 225.234 131.509   2
  12   2  -8 165.371 124.016   2
  12  -2  -7-236.848 123.433   2
  12   2  -7 28.2183 113.298   2
  12  -2  -6 216.184 140.934   2
  12   2  -6 143.507 133.151   2
  12  -2  -5 121.224 124.507   2
  12   2  -5 113.158 138.158   2
  12  -2  -4-60.5340 80.8883   2
  12   2  -4 7.70959 97.0627   2
  12  -2  -3 84.4069 117.669   2
  12   2  -3-23.3949 89.7013   2
  12  -2  -2 128.932 121.845   2
  12   2  -2 115.254 128.124   2
  12  -2  -1 291.700 155.191   2
  12   2  -1 473.872 162.813   2
  12  -2   0 1.01238 93.5416   2
  12   2   0 3.37973 86.9036   2
  12  -2   1 0.34145 93.6518   2
  12   2   1-147.497 112.990   2
  12  -2   2-41.1317 105.566   2
  12   2   2-117.740 112.879   2
  12  -2   3 762.453 204.627   2
  12   2   3 336.034 155.508   2
  12  -2   4 219.408 141.744   2
  12  -2   5-92.6823 138.472   2
  12  -2   6-23.4586 126.980   2
 -12  -2 -14 0.79315 77.9859   1
 -12  -2 -15 17.9653 77.9804   1
 -12  -2 -16-108.232 88.9856   1
  12   3 -17-187.984 113.959   2
  12   3 -16-192.587 118.186   2
  12   3 -15-0.33054 101.684   2
  12   3 -14-320.928 139.174   2
  12   3 -13 0.64043 81.7837   2
  12   3 -12 0.31527 73.4535   2
  12  -3 -11-234.832 136.304   2
  12   3 -11-0.30941 76.9462   2
  12  -3 -10-71.2212 103.911   2
  12   3 -10 33.5293 108.562   2
  12  -3  -9 425.543 161.535   2
  12   3  -9 295.992 164.988   2
  12  -3  -8 153.985 136.521   2
  12   3  -8 38.4757 96.8976   2
  12  -3  -7-153.958 112.121   2
  12   3  -7 56.0547 106.819   2
  12  -3  -6 265.187 136.614   2
  12   3  -6 117.002 123.638   2
  12  -3  -5 527.599 192.042   2
  12   3  -5 567.742 178.968   2
  12  -3  -4 128.264 115.661   2
  12   3  -4 0.32068 76.1961   2
  12  -3  -3 221.375 135.284   2
  12   3  -3 227.407 136.552   2
  12  -3  -2-148.606 117.716   2
  12   3  -2 44.6514 97.3285   2
  12  -3  -1 113.226 113.184   2
  12   3  -1-108.809 110.287   2
  12  -3   0 276.481 154.276   2
  12   3   0 120.759 127.853   2
  12  -3   1 150.853 109.470   2
  12   3   1 149.948 113.927   2
  12  -3   2 0.35296 96.7849   2
  12  -3   3-79.9208 112.458   2
  12  -3   4-154.117 141.574   2
  12  -3   5 0.37133 103.330   2
  12  -3   6-74.6535 102.842   2
 -12  -3 -14-110.851 94.7854   1
 -12  -3 -15 81.8272 86.3447   1
 -12  -3 -16 57.2587 113.637   1
 -12  -3 -17-0.28358 77.6669   1
  12   4 -17-297.932 132.958   2
  12   4 -16-310.946 134.143   2
  12   4 -15-55.7484 85.6478   2
  12   4 -14 0.31699 75.9930   2
  12   4 -13 211.937 115.417   2
  12   4 -12 114.732 133.366   2
  12   4 -11 255.261 162.912   2
  12  -4 -10-169.543 116.970   2
  12   4 -10 56.9517 111.504   2
  12  -4  -9-166.912 112.078   2
  12   4  -9 0.30295 89.5902   2
  12  -4  -8 79.5639 104.004   2
  12   4  -8 366.239 155.851   2
  12  -4  -7 181.350 125.803   2
  12   4  -7-83.1892 98.2035   2
  12  -4  -6 0.67558 80.1494   2
  12   4  -6 0.31425 85.3465   2
  12  -4  -5 150.093 138.114   2
  12   4  -5-171.981 108.625   2
  12  -4  -4 344.522 138.350   2
  12   4  -4 266.505 142.737   2
  12  -4  -3 237.700 129.703   2
  12   4  -3-85.2277 102.642   2
  12  -4  -2 72.8865 117.782   2
  12   4  -2-115.673 103.365   2
  12  -4  -1 71.2107 123.434   2
  12   4  -1-109.026 103.457   2
  12  -4   0 265.714 139.072   2
  12   4   0 215.975 135.402   2
  12  -4   1 362.951 164.658   2
  12  -4   2 366.908 167.069   2
  12  -4   3-188.898 130.056   2
  12  -4   4 187.672 145.575   2
  12  -4   5-195.779 129.501   2
  12  -4   6 35.5311 103.552   2
  12  -4   7 345.058 159.919   2
 -12  -4 -13 22.6334 99.7999   1
 -12  -4 -14-149.444 104.057   1
 -12  -4 -15-175.440 108.727   1
 -12  -4 -16 18.7836 78.2687   1
 -12  -4 -17 21.7443 84.1895   1
  12   5 -16 41.2719 101.261   2
  12   5 -15 71.5022 85.6989   2
  12   5 -14 25.9032 90.1012   2
  12   5 -13 0.30568 66.7587   2
  12   5 -12 53.7396 105.750   2
  12   5 -11 27.7647 89.3863   2
  12   5 -10 0.30460 75.0790   2
  12   5  -9 28.2583 77.1816   2
  12  -5  -8-10.9845 96.2567   2
  12   5  -8-248.342 124.610   2
  12  -5  -7-103.691 98.5412   2
  12   5  -7-56.4267 88.7134   2
  12  -5  -6-136.106 121.206   2
  12   5  -6 0.95469 80.9012   2
  12  -5  -5 385.864 157.865   2
  12   5  -5 116.187 137.629   2
  12  -5  -4 51.3097 99.4630   2
  12   5  -4 0.32411 105.944   2
  12  -5  -3 271.069 148.878   2
  12   5  -3 168.733 114.588   2
  12  -5  -2 136.667 148.255   2
  12   5  -2-20.6587 84.7055   2
  12  -5  -1 86.7946 88.2720   2
  12   5  -1-325.955 143.043   2
  12  -5   0 236.042 116.038   2
  12  -5   1 0.35583 81.3566   2
  12  -5   2-179.514 104.576   2
  12  -5   3 67.5183 82.5448   2
  12  -5   4 10.8110 108.404   2
  12  -5   5 6.46654 101.881   2
  12  -5   6 81.8279 90.2258   2
  12  -5   7-158.860 121.564   2
 -12  -5 -12 161.216 128.763   1
 -12  -5 -13 110.917 109.405   1
 -12  -5 -14 18.2304 101.617   1
 -12  -5 -15-88.7689 100.761   1
  12   6 -14 7.91621 66.2676   2
  12   6 -13 20.6446 83.2279   2
  12   6 -12 75.5724 82.5908   2
  12   6 -11 137.918 128.987   2
  12   6 -10-61.5421 85.1927   2
  12   6  -9-114.116 96.9392   2
  12   6  -8-69.9037 93.9348   2
  12   6  -7-111.841 98.6042   2
  12  -6  -6 51.6833 92.0102   2
  12   6  -6-49.6468 87.7707   2
  12  -6  -5 143.548 115.930   2
  12   6  -5-155.394 109.294   2
  12  -6  -4-281.493 141.144   2
  12   6  -4-83.0719 99.7560   2
  12  -6  -3 246.103 135.555   2
  12   6  -3 98.7203 115.599   2
  12  -6  -2 65.8888 108.959   2
  12  -6  -1 147.757 133.863   2
  12  -6   0 0.71137 93.6555   2
  12  -6   1 140.959 144.078   2
  12  -6   2 36.6380 126.223   2
  12  -6   3-120.168 121.333   2
  12  -6   4-137.920 127.306   2
  12  -6   5 260.834 146.760   2
  12  -6   6-238.639 145.943   2
  12  -6   7-7.13814 100.420   2
  12   7 -11 45.8791 85.4551   2
  12   7 -10-234.989 115.621   2
  12   7  -9 0.30947 68.2766   2
  12   7  -8 70.8634 108.709   2
  12   7  -7 116.916 112.166   2
  12   7  -6 50.8327 79.5414   2
  12   7  -5-40.7139 86.6416   2
  12  -7  -3-182.288 115.782   2
  12  -7  -2-38.1934 96.3340   2
  12  -7  -1 19.4385 99.8419   2
  12  -7   0 201.559 141.887   2
  12  -7   1-253.246 142.503   2
  12  -7   2 0.74107 106.883   2
  12  -7   3-0.38092 94.7991   2
  12  -7   4 0.38430 124.485   2
  12  -7   5 0.39088 105.771   2
  12  -7   6 32.2920 116.608   2
  13   0  -7 104.533 131.767   2
  13   0  -6 109.536 114.808   2
  13   0  -5 109.979 118.153   2
  13   0  -4 13.5542 101.849   2
  13   0  -3-0.36860 91.5741   2
  13   0  -2 0.37187 84.4103   2
  13   0  -1 84.7800 104.353   2
  13   0   0-261.999 154.035   2
  13   0   1 39.8695 106.197   2
  13   0   2-130.942 122.110   2
  13   0   3-276.794 140.904   2
  13   0   4-277.062 164.642   2
  13   1  -9 129.044 148.852   2
  13   1  -8 283.696 162.149   2
  13   1  -7-214.694 131.111   2
  13  -1  -6 215.234 143.853   2
  13   1  -6 183.856 129.748   2
  13  -1  -5 116.023 111.477   2
  13   1  -5 0.36274 92.2656   2
  13  -1  -4 54.2769 114.449   2
  13   1  -4 64.9336 117.637   2
  13  -1  -3 102.933 118.123   2
  13   1  -3 1.10341 77.4461   2
  13  -1  -2-158.803 128.420   2
  13   1  -2-161.250 127.841   2
  13  -1  -1-95.5965 133.762   2
  13   1  -1-162.899 128.119   2
  13  -1   0 0.38332 91.3046   2
  13   1   0 136.061 126.465   2
  13  -1   1 166.414 116.160   2
  13   1   1-259.977 141.905   2
  13  -1   2 118.807 129.948   2
  13   1   2-252.890 149.611   2
  13  -1   3 290.555 163.385   2
  13   1   3-79.9587 118.417   2
  13  -1   4-184.524 139.306   2
  13   2 -10 0.35072 80.2086   2
  13   2  -9 24.0088 123.047   2
  13   2  -8-0.34766 91.5849   2
  13   2  -7 207.512 128.895   2
  13   2  -6 0.35929 82.6042   2
  13   2  -5-141.206 117.378   2
  13   2  -4-0.36397 87.2101   2
  13  -2  -3 25.9810 139.207   2
  13   2  -3 139.134 142.866   2
  13  -2  -2 122.904 125.774   2
  13   2  -2 130.174 144.337   2
  13  -2  -1-44.5395 93.3664   2
  13   2  -1 0.37767 134.097   2
  13  -2   0-80.6458 100.308   2
  13   2   0-149.907 145.479   2
  13  -2   1-66.1404 135.440   2
  13   2   1-241.866 145.125   2
  13  -2   2-365.424 168.082   2
  13   2   2 226.921 155.154   2
 -13  -2 -14-196.984 109.731   1
  13   3 -11-53.2570 88.2209   2
  13   3 -10 0.34953 81.9358   2
  13   3  -9 0.35122 88.3271   2
  13   3  -8 17.3102 105.832   2
  13   3  -7 0.35915 91.1908   2
  13   3  -6 0.35731 115.212   2
  13   3  -5-116.027 112.356   2
  13   3  -4-31.8385 96.8300   2
  13   3  -3-0.37045 87.7967   2
  13   3  -2-218.044 137.506   2
  13   3  -1 59.6175 144.841   2
  13   3   0 0.38401 81.7921   2
  13   3   1-97.3566 112.032   2
 -13  -3 -13-7.42998 75.5606   1
 -13  -3 -14-55.4332 84.5906   1
  13   4 -12 0.34930 70.3239   2
  13   4 -11-237.540 126.995   2
  13   4 -10 0.35215 108.713   2
  13   4  -9-174.898 116.273   2
  13   4  -8-0.35525 95.0533   2
  13   4  -7 0.35730 94.5260   2
  13   4  -6-261.386 137.421   2
  13   4  -5-224.317 128.885   2
  13   4  -4 78.8415 104.512   2
  13   4  -3-326.163 151.877   2
  13   4  -2-360.433 152.200   2
  13   4  -1 9.84186 122.346   2
  13   5 -12 18.5558 79.9004   2
  13   5 -11-53.8019 88.3387   2
  13   5 -10 0.35248 94.4155   2
  13   5  -9-73.9970 92.6762   2
  13   5  -8 0.35789 80.9549   2
  13   5  -7-111.353 104.059   2
  13   5  -6-0.36104 106.289   2
  13   5  -5-0.36640 91.3321   2
  13   5  -4 0.36878 107.822   2
  13   5  -3 5.21152 110.483   2
  13   5  -2-116.827 114.094   2
  13   6 -10-202.963 119.529   2
  13   6  -9-71.4389 90.9396   2
  13   6  -8-0.35513 81.5519   2
  13   6  -7-119.159 105.907   2
  13   6  -6-148.378 113.655   2
  13   6  -5 1.09452 77.5520   2
  13   6  -4-85.8145 103.158   2
  13   7  -8 0.35392 106.576   2
  13   7  -7-459.870 159.863   2
   0   0   0    0.00    0.00   0
TITL bmk1709d in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073  10.422037  13.423216  23.894327  90.0000  90.1983  90.0000
ZERR    4.00   0.000666   0.000515   0.001436   0.0000   0.0057   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 132.00 48.00 4.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              84491
_shelx_res_file
;
TITL bmk1709d in P2(1)/n
CELL  0.71073  10.4220  13.4232  23.8943   90.000   90.198   90.000
ZERR     4.00   0.0007   0.0005   0.0014    0.000    0.006    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    CL   S    BR
UNIT  148  112  32   4    4    4
MERG   2
MPLA C1 C2 C3 C4 C5 C6 BR1
MPLA C7 C8 C9 N1 S1
MPLA C10 C11 C12 N2 N3
MPLA C13 C14 C15 C16 C17 C18 CL1
MPLA C22 C23 C24 C25 C26 C27
MPLA C19 C20 C21 N4 N5
MPLA C28 C29 C30 N7 N8 N9
MPLA C31 C32 C33 C34 C35 C36 C37
FMAP   2
PLAN   10
SIZE     0.037   0.097   0.418
ACTA
eqiv $1 -x-1/2, y+1/2, -z+1/2
htab c2 br1_$1
L.S.   4
TEMP    23.00
WGHT    0.066300    2.047400
FVAR       1.81883
C1    1   -0.009872    0.494151    0.330967    11.00000    0.05279    0.04459 =
         0.05193    0.00151    0.00761    0.00497
C2    1   -0.095322    0.533174    0.292463    11.00000    0.06763    0.04446 =
         0.06999    0.01113   -0.00828   -0.00296
AFIX  43
H2    2   -0.090051    0.600281    0.283070    11.00000   -1.20000
AFIX   0
C3    1   -0.188231    0.474734    0.267675    11.00000    0.07747    0.05338 =
         0.07531    0.01098   -0.02172   -0.00834
AFIX  43
H3    2   -0.245100    0.502203    0.241869    11.00000   -1.20000
AFIX   0
C4    1   -0.196035    0.376169    0.281338    11.00000    0.06874    0.04616 =
         0.07211    0.00036    0.00031   -0.00746
C5    1   -0.114027    0.335834    0.320401    11.00000    0.06967    0.04052 =
         0.08422    0.00296    0.00301    0.00037
AFIX  43
H5    2   -0.120906    0.268922    0.330031    11.00000   -1.20000
AFIX   0
C6    1   -0.022034    0.394304    0.345177    11.00000    0.05557    0.05014 =
         0.06869    0.00986    0.00502    0.00663
AFIX  43
H6    2    0.032793    0.366764    0.371786    11.00000   -1.20000
AFIX   0
C7    1    0.091925    0.557940    0.355313    11.00000    0.04917    0.04682 =
         0.05137    0.00210    0.00930    0.00566
C8    1    0.162040    0.537877    0.401604    11.00000    0.06059    0.06059 =
         0.05798    0.01570   -0.00069   -0.00417
AFIX  43
H8    2    0.152733    0.480964    0.423411    11.00000   -1.20000
AFIX   0
C9    1    0.213637    0.690992    0.355240    11.00000    0.05343    0.05055 =
         0.04059   -0.00260    0.00312    0.00314
C10   1    0.382536    0.909754    0.349197    11.00000    0.04832    0.04566 =
         0.04814   -0.00516    0.00100    0.00512
C11   1    0.307455    0.931769    0.297345    11.00000    0.08184    0.04331 =
         0.04516   -0.00410   -0.00841    0.00119
AFIX  23
H11A  2    0.363815    0.942155    0.265655    11.00000   -1.20000
H11B  2    0.254156    0.990346    0.302234    11.00000   -1.20000
AFIX   0
C12   1    0.225212    0.838199    0.289257    11.00000    0.05787    0.04686 =
         0.04137   -0.00089   -0.00137    0.00053
AFIX  13
H12   2    0.133965    0.854363    0.293085    11.00000   -1.20000
AFIX   0
C13   1    0.475923    0.977376    0.374591    11.00000    0.05328    0.04789 =
         0.04922   -0.00250    0.00009    0.00275
C14   1    0.540818    0.951459    0.423344    11.00000    0.07188    0.05956 =
         0.08285    0.01373   -0.02275   -0.00758
AFIX  43
H14   2    0.525220    0.889947    0.439888    11.00000   -1.20000
AFIX   0
C15   1    0.628226    1.015870    0.447573    11.00000    0.07826    0.07466 =
         0.09597    0.01053   -0.03847   -0.00713
AFIX  43
H15   2    0.671299    0.997758    0.480171    11.00000   -1.20000
AFIX   0
C16   1    0.651112    1.106769    0.423238    11.00000    0.05800    0.05851 =
         0.08098   -0.00496   -0.01277   -0.00523
C17   1    0.588332    1.134926    0.375556    11.00000    0.08307    0.04931 =
         0.07143   -0.00158   -0.00222   -0.00615
AFIX  43
H17   2    0.604714    1.196593    0.359343    11.00000   -1.20000
AFIX   0
C18   1    0.499642    1.070337    0.351529    11.00000    0.07610    0.05149 =
         0.05552   -0.00190   -0.00752   -0.00120
AFIX  43
H18   2    0.455480    1.089790    0.319456    11.00000   -1.20000
AFIX   0
C19   1    0.249311    0.787695    0.234900    11.00000    0.05045    0.03992 =
         0.04157   -0.00161   -0.00396   -0.00327
C20   1    0.327656    0.708385    0.224601    11.00000    0.05904    0.04294 =
         0.03936   -0.00008   -0.00701   -0.00018
AFIX  43
H20   2    0.373954    0.672800    0.251269    11.00000   -1.20000
AFIX   0
C21   1    0.200836    0.813864    0.181212    11.00000    0.04589    0.04488 =
         0.04382   -0.00417   -0.00609   -0.00167
C22   1    0.392025    0.613249    0.139912    11.00000    0.05208    0.04253 =
         0.04608   -0.00084    0.00335    0.00053
C23   1    0.344767    0.581295    0.088806    11.00000    0.06089    0.07026 =
         0.05204   -0.01421   -0.00554    0.00431
AFIX  43
H23   2    0.273919    0.612116    0.072568    11.00000   -1.20000
AFIX   0
C24   1    0.404890    0.502736    0.062393    11.00000    0.09163    0.09709 =
         0.06251   -0.03493   -0.01404    0.01316
AFIX  43
H24   2    0.374335    0.480024    0.028077    11.00000   -1.20000
AFIX   0
C25   1    0.510551    0.457698    0.086875    11.00000    0.09609    0.07364 =
         0.07888   -0.02077    0.00332    0.02609
AFIX  43
H25   2    0.550105    0.404324    0.069097    11.00000   -1.20000
AFIX   0
C26   1    0.556958    0.491017    0.136809    11.00000    0.08847    0.06681 =
         0.06336   -0.00565   -0.00195    0.02494
AFIX  43
H26   2    0.628610    0.460891    0.152784    11.00000   -1.20000
AFIX   0
C27   1    0.498111    0.569073    0.163639    11.00000    0.06635    0.05372 =
         0.05036   -0.00198   -0.00572    0.00813
AFIX  43
H27   2    0.529896    0.591943    0.197711    11.00000   -1.20000
AFIX   0
C28   1    0.110706    0.894197    0.167869    11.00000    0.04640    0.04599 =
         0.04425   -0.00400   -0.00407    0.00066
C29   1    0.041081    0.913252    0.120346    11.00000    0.04731    0.04410 =
         0.04563   -0.00114   -0.00459    0.00122
C30   1    0.044152    0.866922    0.063554    11.00000    0.06686    0.06158 =
         0.04404   -0.00527   -0.00402    0.00877
AFIX 137
H30A  2   -0.032070    0.827974    0.057947    11.00000   -1.50000
H30B  2    0.118194    0.824740    0.060552    11.00000   -1.50000
H30C  2    0.048307    0.918266    0.035651    11.00000   -1.50000
AFIX   0
C31   1   -0.127977    1.044829    0.102335    11.00000    0.04794    0.04852 =
         0.04396   -0.00007   -0.00439    0.00257
C32   1   -0.130810    1.147973    0.101410    11.00000    0.05460    0.04923 =
         0.07916   -0.00884   -0.01863    0.00333
AFIX  43
H32   2   -0.067690    1.184759    0.119667    11.00000   -1.20000
AFIX   0
C33   1   -0.228258    1.194972    0.073120    11.00000    0.06446    0.04149 =
         0.08509   -0.00199   -0.00942    0.00614
AFIX  43
H33   2   -0.230526    1.264232    0.072895    11.00000   -1.20000
AFIX   0
C34   1   -0.323388    1.143133    0.044881    11.00000    0.05066    0.05156 =
         0.05422    0.00014   -0.00452    0.00301
C35   1   -0.317313    1.040078    0.046864    11.00000    0.05128    0.05075 =
         0.05058    0.00092   -0.00978   -0.00302
AFIX  43
H35   2   -0.379854    1.002906    0.028476    11.00000   -1.20000
AFIX   0
C36   1   -0.221180    0.991446    0.075326    11.00000    0.05266    0.04190 =
         0.05426    0.00314   -0.00375   -0.00434
AFIX  43
H36   2   -0.219508    0.922193    0.076218    11.00000   -1.20000
AFIX   0
C37   1   -0.428994    1.195347    0.013853    11.00000    0.06814    0.06126 =
         0.08897    0.00302   -0.02229    0.01164
AFIX 137
H37A  2   -0.494022    1.215809    0.039785    11.00000   -1.50000
H37B  2   -0.465698    1.150855   -0.013279    11.00000   -1.50000
H37C  2   -0.394900    1.252820   -0.004820    11.00000   -1.50000
AFIX   0
N1    3    0.120901    0.646988    0.328870    11.00000    0.06090    0.04591 =
         0.04424    0.00339   -0.00051   -0.00171
N2    3    0.269266    0.776928    0.337134    11.00000    0.06752    0.05122 =
         0.04416    0.00548   -0.01030   -0.01099
N3    3    0.358845    0.823280    0.370243    11.00000    0.05683    0.05417 =
         0.04450   -0.00076   -0.00525   -0.00029
N4    3    0.326331    0.690486    0.168921    11.00000    0.05283    0.04120 =
         0.04177   -0.00173   -0.00205    0.00407
N5    3    0.247787    0.754814    0.141180    11.00000    0.05365    0.04665 =
         0.04238   -0.00012   -0.00618    0.00320
N7    3    0.081727    0.964050    0.207104    11.00000    0.06093    0.05615 =
         0.05261   -0.00927   -0.01350    0.00973
N8    3   -0.003850    1.025005    0.186922    11.00000    0.05979    0.05883 =
         0.05088   -0.01099   -0.01193    0.00975
N9    3   -0.030267    0.994538    0.133801    11.00000    0.04628    0.04860 =
         0.04764   -0.00496   -0.00720    0.00285
CL1   4    0.761293    1.187787    0.453792    11.00000    0.10523    0.07014 =
         0.13367   -0.00584   -0.04710   -0.02033
S1    5    0.270595    0.631192    0.414916    11.00000    0.06052    0.06980 =
         0.05286    0.01153   -0.00733   -0.00440
BR1   6   -0.319865    0.294407    0.245151    11.00000    0.12947    0.07160 =
         0.11253    0.00291   -0.03298   -0.03733
HKLF 4
REM  bmk1709d in P2(1)/n
REM R1 =  0.0625 for    3958 Fo > 4sig(Fo)  and  0.1355 for all    7792 data
REM    435 parameters refined using      0 restraints
END
WGHT      0.0663      2.0474
REM Highest difference peak  0.769,  deepest hole -0.953,  1-sigma level  0.059
Q1    1  -0.2365  0.2625  0.2324  11.00000  0.05    0.77
Q2    1   0.5137  0.8533  0.4771  11.00000  0.05    0.29
Q3    1   0.1438  0.8942  0.0395  11.00000  0.05    0.23
Q4    1   0.2382  0.8197  0.2085  11.00000  0.05    0.22
Q5    1  -0.0224  0.9033 -0.0108  11.00000  0.05    0.20
Q6    1   0.3585  0.8561  0.4082  11.00000  0.05    0.19
Q7    1   0.6779  1.2808  0.4358  11.00000  0.05    0.19
Q8    1  -0.1026  1.1151  0.0922  11.00000  0.05    0.18
Q9    1   0.1182  0.9641  0.2353  11.00000  0.05    0.18
Q10   1  -0.5214  1.1374 -0.0003  11.00000  0.05    0.18
;
_shelx_res_checksum              66801
_shelxl_version_number           .2013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C C1 -0.0099(4) 0.4942(3) 0.33097(16) 0.0498(9) Uani d 1
C C2 -0.0953(4) 0.5332(3) 0.29246(18) 0.0607(11) Uani d 1
H H2 -0.0901 0.6003 0.2831 0.073 Uiso calc 1
C C3 -0.1882(4) 0.4747(3) 0.26767(19) 0.0688(12) Uani d 1
H H3 -0.2451 0.5022 0.2419 0.083 Uiso calc 1
C C4 -0.1960(4) 0.3762(3) 0.28134(19) 0.0623(11) Uani d 1
C C5 -0.1140(4) 0.3358(3) 0.3204(2) 0.0648(12) Uani d 1
H H5 -0.1209 0.2689 0.3300 0.078 Uiso calc 1
C C6 -0.0220(4) 0.3943(3) 0.34518(18) 0.0581(11) Uani d 1
H H6 0.0328 0.3668 0.3718 0.070 Uiso calc 1
C C7 0.0919(4) 0.5579(3) 0.35531(16) 0.0491(9) Uani d 1
C C8 0.1620(4) 0.5379(3) 0.40160(18) 0.0597(11) Uani d 1
H H8 0.1527 0.4810 0.4234 0.072 Uiso calc 1
C C9 0.2136(4) 0.6910(3) 0.35524(15) 0.0482(9) Uani d 1
C C10 0.3825(4) 0.9098(3) 0.34920(16) 0.0474(9) Uani d 1
C C11 0.3075(4) 0.9318(3) 0.29734(16) 0.0568(11) Uani d 1
H H11A 0.3638 0.9422 0.2657 0.068 Uiso calc 1
H H11B 0.2542 0.9903 0.3022 0.068 Uiso calc 1
C C12 0.2252(4) 0.8382(3) 0.28926(15) 0.0487(9) Uani d 1
H H12 0.1340 0.8544 0.2931 0.058 Uiso calc 1
C C13 0.4759(4) 0.9774(3) 0.37459(16) 0.0501(9) Uani d 1
C C14 0.5408(4) 0.9515(3) 0.4233(2) 0.0715(13) Uani d 1
H H14 0.5252 0.8899 0.4399 0.086 Uiso calc 1
C C15 0.6282(5) 1.0159(3) 0.4476(2) 0.0831(15) Uani d 1
H H15 0.6713 0.9978 0.4802 0.100 Uiso calc 1
C C16 0.6511(4) 1.1068(3) 0.4232(2) 0.0659(12) Uani d 1
C C17 0.5883(5) 1.1349(3) 0.37556(19) 0.0679(12) Uani d 1
H H17 0.6047 1.1966 0.3593 0.082 Uiso calc 1
C C18 0.4996(4) 1.0703(3) 0.35153(18) 0.0611(11) Uani d 1
H H18 0.4555 1.0898 0.3195 0.073 Uiso calc 1
C C19 0.2493(4) 0.7877(2) 0.23490(15) 0.0440(8) Uani d 1
C C20 0.3277(4) 0.7084(2) 0.22460(15) 0.0471(9) Uani d 1
H H20 0.3740 0.6728 0.2513 0.057 Uiso calc 1
C C21 0.2008(4) 0.8139(2) 0.18121(15) 0.0449(9) Uani d 1
C C22 0.3920(4) 0.6132(2) 0.13991(15) 0.0469(9) Uani d 1
C C23 0.3448(4) 0.5813(3) 0.08881(17) 0.0611(11) Uani d 1
H H23 0.2739 0.6121 0.0726 0.073 Uiso calc 1
C C24 0.4049(5) 0.5027(4) 0.0624(2) 0.0838(15) Uani d 1
H H24 0.3743 0.4800 0.0281 0.101 Uiso calc 1
C C25 0.5106(5) 0.4577(4) 0.0869(2) 0.0829(15) Uani d 1
H H25 0.5501 0.4043 0.0691 0.099 Uiso calc 1
C C26 0.5570(5) 0.4910(3) 0.1368(2) 0.0729(13) Uani d 1
H H26 0.6286 0.4609 0.1528 0.087 Uiso calc 1
C C27 0.4981(4) 0.5691(3) 0.16364(17) 0.0568(10) Uani d 1
H H27 0.5299 0.5919 0.1977 0.068 Uiso calc 1
C C28 0.1107(4) 0.8942(3) 0.16787(15) 0.0456(9) Uani d 1
C C29 0.0411(4) 0.9133(3) 0.12035(15) 0.0457(9) Uani d 1
C C30 0.0442(4) 0.8669(3) 0.06355(16) 0.0575(10) Uani d 1
H H30A -0.0321 0.8280 0.0579 0.086 Uiso calc 1
H H30B 0.1182 0.8247 0.0606 0.086 Uiso calc 1
H H30C 0.0483 0.9183 0.0357 0.086 Uiso calc 1
C C31 -0.1280(4) 1.0448(3) 0.10234(15) 0.0468(9) Uani d 1
C C32 -0.1308(4) 1.1480(3) 0.10141(19) 0.0610(11) Uani d 1
H H32 -0.0677 1.1848 0.1197 0.073 Uiso calc 1
C C33 -0.2283(4) 1.1950(3) 0.0731(2) 0.0637(12) Uani d 1
H H33 -0.2305 1.2642 0.0729 0.076 Uiso calc 1
C C34 -0.3234(4) 1.1431(3) 0.04488(16) 0.0522(9) Uani d 1
C C35 -0.3173(4) 1.0401(3) 0.04686(16) 0.0509(9) Uani d 1
H H35 -0.3799 1.0029 0.0285 0.061 Uiso calc 1
C C36 -0.2212(4) 0.9914(3) 0.07533(16) 0.0496(9) Uani d 1
H H36 -0.2195 0.9222 0.0762 0.060 Uiso calc 1
C C37 -0.4290(4) 1.1953(3) 0.0139(2) 0.0728(13) Uani d 1
H H37A -0.4940 1.2158 0.0398 0.109 Uiso calc 1
H H37B -0.4657 1.1509 -0.0133 0.109 Uiso calc 1
H H37C -0.3949 1.2528 -0.0048 0.109 Uiso calc 1
N N1 0.1209(3) 0.6470(2) 0.32887(13) 0.0504(8) Uani d 1
N N2 0.2693(3) 0.7769(2) 0.33713(13) 0.0543(8) Uani d 1
N N3 0.3588(3) 0.8233(2) 0.37024(13) 0.0518(8) Uani d 1
N N4 0.3263(3) 0.6905(2) 0.16892(12) 0.0453(7) Uani d 1
N N5 0.2478(3) 0.7548(2) 0.14118(12) 0.0476(7) Uani d 1
N N7 0.0817(3) 0.9641(2) 0.20710(13) 0.0566(8) Uani d 1
N N8 -0.0038(3) 1.0250(2) 0.18692(14) 0.0565(8) Uani d 1
N N9 -0.0303(3) 0.9945(2) 0.13380(13) 0.0475(7) Uani d 1
Cl Cl1 0.76129(15) 1.18779(9) 0.45379(7) 0.1031(5) Uani d 1
S S1 0.27060(11) 0.63119(8) 0.41492(5) 0.0611(3) Uani d 1
Br Br1 -0.31987(7) 0.29441(4) 0.24515(3) 0.1046(3) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.053(2) 0.0446(19) 0.052(2) 0.0050(17) 0.0076(19) 0.0015(17)
C2 0.068(3) 0.044(2) 0.070(3) -0.0030(19) -0.008(2) 0.011(2)
C3 0.077(3) 0.053(2) 0.075(3) -0.008(2) -0.022(3) 0.011(2)
C4 0.069(3) 0.046(2) 0.072(3) -0.0075(19) 0.000(2) 0.000(2)
C5 0.070(3) 0.0405(19) 0.084(3) 0.000(2) 0.003(3) 0.003(2)
C6 0.056(3) 0.050(2) 0.069(3) 0.0066(19) 0.005(2) 0.010(2)
C7 0.049(2) 0.0468(19) 0.051(2) 0.0057(17) 0.0093(19) 0.0021(17)
C8 0.061(3) 0.061(2) 0.058(3) -0.004(2) -0.001(2) 0.016(2)
C9 0.053(3) 0.051(2) 0.041(2) 0.0031(18) 0.0031(19) -0.0026(17)
C10 0.048(2) 0.0457(19) 0.048(2) 0.0051(17) 0.0010(18) -0.0052(17)
C11 0.082(3) 0.0433(19) 0.045(2) 0.0012(19) -0.008(2) -0.0041(17)
C12 0.058(2) 0.0469(19) 0.041(2) 0.0005(17) -0.0014(18) -0.0009(16)
C13 0.053(2) 0.048(2) 0.049(2) 0.0027(17) 0.0001(19) -0.0025(17)
C14 0.072(3) 0.060(2) 0.083(3) -0.008(2) -0.023(3) 0.014(2)
C15 0.078(4) 0.075(3) 0.096(4) -0.007(3) -0.038(3) 0.011(3)
C16 0.058(3) 0.059(2) 0.081(3) -0.005(2) -0.013(2) -0.005(2)
C17 0.083(3) 0.049(2) 0.071(3) -0.006(2) -0.002(3) -0.002(2)
C18 0.076(3) 0.051(2) 0.056(2) -0.001(2) -0.008(2) -0.0019(19)
C19 0.050(2) 0.0399(17) 0.042(2) -0.0033(16) -0.0040(17) -0.0016(15)
C20 0.059(3) 0.0429(19) 0.039(2) -0.0002(17) -0.0070(18) -0.0001(15)
C21 0.046(2) 0.0449(18) 0.044(2) -0.0017(16) -0.0061(17) -0.0042(16)
C22 0.052(2) 0.0425(18) 0.046(2) 0.0005(17) 0.0034(18) -0.0008(16)
C23 0.061(3) 0.070(3) 0.052(2) 0.004(2) -0.006(2) -0.014(2)
C24 0.092(4) 0.097(3) 0.063(3) 0.013(3) -0.014(3) -0.035(3)
C25 0.096(4) 0.074(3) 0.079(4) 0.026(3) 0.003(3) -0.021(3)
C26 0.088(4) 0.067(3) 0.063(3) 0.025(2) -0.002(3) -0.006(2)
C27 0.066(3) 0.054(2) 0.050(2) 0.008(2) -0.006(2) -0.0020(19)
C28 0.046(2) 0.0460(18) 0.044(2) 0.0007(16) -0.0041(17) -0.0040(16)
C29 0.047(2) 0.0441(18) 0.046(2) 0.0012(16) -0.0046(18) -0.0011(16)
C30 0.067(3) 0.062(2) 0.044(2) 0.009(2) -0.004(2) -0.0053(19)
C31 0.048(2) 0.0485(19) 0.044(2) 0.0026(17) -0.0044(18) -0.0001(17)
C32 0.055(3) 0.049(2) 0.079(3) 0.0033(19) -0.019(2) -0.009(2)
C33 0.064(3) 0.041(2) 0.085(3) 0.0061(19) -0.009(2) -0.002(2)
C34 0.051(2) 0.052(2) 0.054(2) 0.0030(18) -0.0045(19) 0.0001(18)
C35 0.051(2) 0.051(2) 0.051(2) -0.0030(18) -0.0098(19) 0.0009(18)
C36 0.053(2) 0.0419(18) 0.054(2) -0.0043(17) -0.0038(19) 0.0031(17)
C37 0.068(3) 0.061(3) 0.089(3) 0.012(2) -0.022(3) 0.003(2)
N1 0.061(2) 0.0459(16) 0.0442(18) -0.0017(15) -0.0005(16) 0.0034(14)
N2 0.068(2) 0.0512(17) 0.0442(18) -0.0110(16) -0.0103(17) 0.0055(15)
N3 0.057(2) 0.0542(18) 0.0445(18) -0.0003(15) -0.0053(16) -0.0008(15)
N4 0.053(2) 0.0412(15) 0.0418(17) 0.0041(13) -0.0021(15) -0.0017(13)
N5 0.054(2) 0.0466(16) 0.0424(17) 0.0032(14) -0.0062(15) -0.0001(14)
N7 0.061(2) 0.0561(18) 0.053(2) 0.0097(16) -0.0135(17) -0.0093(16)
N8 0.060(2) 0.0588(19) 0.051(2) 0.0098(16) -0.0119(16) -0.0110(16)
N9 0.0463(19) 0.0486(16) 0.0476(18) 0.0028(14) -0.0072(15) -0.0050(14)
Cl1 0.1052(12) 0.0701(7) 0.1337(13) -0.0203(7) -0.0471(10) -0.0058(8)
S1 0.0605(7) 0.0698(6) 0.0529(6) -0.0044(5) -0.0073(5) 0.0115(5)
Br1 0.1295(6) 0.0716(3) 0.1125(5) -0.0373(3) -0.0330(4) 0.0029(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 118.0(4)
C2 C1 C7 120.1(3)
C6 C1 C7 121.9(4)
C3 C2 C1 121.4(4)
C3 C2 H2 119.3
C1 C2 H2 119.3
C4 C3 C2 119.4(4)
C4 C3 H3 120.3
C2 C3 H3 120.3
C3 C4 C5 120.4(4)
C3 C4 Br1 119.5(4)
C5 C4 Br1 120.1(3)
C6 C5 C4 120.0(4)
C6 C5 H5 120.0
C4 C5 H5 120.0
C5 C6 C1 120.7(4)
C5 C6 H6 119.6
C1 C6 H6 119.6
C8 C7 N1 115.3(4)
C8 C7 C1 126.2(3)
N1 C7 C1 118.5(3)
C7 C8 S1 111.1(3)
C7 C8 H8 124.4
S1 C8 H8 124.4
N1 C9 N2 123.3(3)
N1 C9 S1 116.1(3)
N2 C9 S1 120.5(3)
N3 C10 C13 121.7(3)
N3 C10 C11 113.7(3)
C13 C10 C11 124.6(3)
C10 C11 C12 103.5(3)
C10 C11 H11A 111.1
C12 C11 H11A 111.1
C10 C11 H11B 111.1
C12 C11 H11B 111.1
H11A C11 H11B 109.0
N2 C12 C19 111.6(3)
N2 C12 C11 100.7(3)
C19 C12 C11 112.8(3)
N2 C12 H12 110.4
C19 C12 H12 110.4
C11 C12 H12 110.4
C18 C13 C14 118.1(4)
C18 C13 C10 120.9(4)
C14 C13 C10 120.9(4)
C15 C14 C13 120.9(4)
C15 C14 H14 119.6
C13 C14 H14 119.6
C16 C15 C14 119.6(4)
C16 C15 H15 120.2
C14 C15 H15 120.2
C17 C16 C15 121.1(4)
C17 C16 Cl1 119.4(3)
C15 C16 Cl1 119.5(4)
C16 C17 C18 119.2(4)
C16 C17 H17 120.4
C18 C17 H17 120.4
C13 C18 C17 121.1(4)
C13 C18 H18 119.5
C17 C18 H18 119.5
C20 C19 C21 104.0(3)
C20 C19 C12 128.0(3)
C21 C19 C12 128.0(3)
N4 C20 C19 108.2(3)
N4 C20 H20 125.9
C19 C20 H20 125.9
N5 C21 C19 111.7(3)
N5 C21 C28 121.1(3)
C19 C21 C28 127.2(3)
C27 C22 C23 120.9(4)
C27 C22 N4 120.0(3)
C23 C22 N4 119.0(4)
C24 C23 C22 118.7(4)
C24 C23 H23 120.7
C22 C23 H23 120.7
C23 C24 C25 120.1(4)
C23 C24 H24 119.9
C25 C24 H24 119.9
C26 C25 C24 120.4(4)
C26 C25 H25 119.8
C24 C25 H25 119.8
C25 C26 C27 120.1(4)
C25 C26 H26 119.9
C27 C26 H26 119.9
C26 C27 C22 119.7(4)
C26 C27 H27 120.1
C22 C27 H27 120.1
N7 C28 C29 108.9(3)
N7 C28 C21 120.1(3)
C29 C28 C21 131.0(3)
N9 C29 C28 104.0(3)
N9 C29 C30 124.2(3)
C28 C29 C30 131.5(3)
C29 C30 H30A 109.5
C29 C30 H30B 109.5
H30A C30 H30B 109.5
C29 C30 H30C 109.5
H30A C30 H30C 109.5
H30B C30 H30C 109.5
C36 C31 C32 120.1(4)
C36 C31 N9 120.2(3)
C32 C31 N9 119.6(3)
C33 C32 C31 118.9(4)
C33 C32 H32 120.5
C31 C32 H32 120.5
C32 C33 C34 122.5(4)
C32 C33 H33 118.8
C34 C33 H33 118.8
C33 C34 C35 116.9(4)
C33 C34 C37 122.0(4)
C35 C34 C37 121.1(4)
C36 C35 C34 121.6(4)
C36 C35 H35 119.2
C34 C35 H35 119.2
C31 C36 C35 120.0(3)
C31 C36 H36 120.0
C35 C36 H36 120.0
C34 C37 H37A 109.5
C34 C37 H37B 109.5
H37A C37 H37B 109.5
C34 C37 H37C 109.5
H37A C37 H37C 109.5
H37B C37 H37C 109.5
C9 N1 C7 109.6(3)
C9 N2 N3 119.4(3)
C9 N2 C12 125.8(3)
N3 N2 C12 113.7(3)
C10 N3 N2 108.3(3)
C20 N4 N5 111.8(3)
C20 N4 C22 127.2(3)
N5 N4 C22 121.0(3)
C21 N5 N4 104.4(3)
N8 N7 C28 109.4(3)
N7 N8 N9 107.0(3)
C29 N9 N8 110.7(3)
C29 N9 C31 130.0(3)
N8 N9 C31 119.3(3)
C8 S1 C9 87.82(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.381(5)
C1 C6 1.389(5)
C1 C7 1.481(5)
C2 C3 1.378(6)
C2 H2 0.9300
C3 C4 1.365(6)
C3 H3 0.9300
C4 C5 1.375(6)
C4 Br1 1.900(4)
C5 C6 1.372(6)
C5 H5 0.9300
C6 H6 0.9300
C7 C8 1.351(5)
C7 N1 1.386(5)
C8 S1 1.717(4)
C8 H8 0.9300
C9 N1 1.295(5)
C9 N2 1.362(5)
C9 S1 1.739(4)
C10 N3 1.289(5)
C10 C13 1.461(5)
C10 C11 1.493(5)
C11 C12 1.532(5)
C11 H11A 0.9700
C11 H11B 0.9700
C12 N2 1.481(5)
C12 C19 1.487(5)
C12 H12 0.9800
C13 C18 1.387(5)
C13 C14 1.389(6)
C14 C15 1.382(6)
C14 H14 0.9300
C15 C16 1.373(6)
C15 H15 0.9300
C16 C17 1.365(6)
C16 Cl1 1.740(4)
C17 C18 1.390(6)
C17 H17 0.9300
C18 H18 0.9300
C19 C20 1.365(5)
C19 C21 1.421(5)
C20 N4 1.352(4)
C20 H20 0.9300
C21 N5 1.336(4)
C21 C28 1.464(5)
C22 C27 1.375(5)
C22 C23 1.383(5)
C22 N4 1.424(4)
C23 C24 1.380(6)
C23 H23 0.9300
C24 C25 1.384(6)
C24 H24 0.9300
C25 C26 1.361(6)
C25 H25 0.9300
C26 C27 1.374(6)
C26 H26 0.9300
C27 H27 0.9300
C28 N7 1.361(4)
C28 C29 1.370(5)
C29 N9 1.360(4)
C29 C30 1.493(5)
C30 H30A 0.9600
C30 H30B 0.9600
C30 H30C 0.9600
C31 C36 1.367(5)
C31 C32 1.385(5)
C31 N9 1.433(5)
C32 C33 1.372(6)
C32 H32 0.9300
C33 C34 1.385(6)
C33 H33 0.9300
C34 C35 1.386(5)
C34 C37 1.499(5)
C35 C36 1.374(5)
C35 H35 0.9300
C36 H36 0.9300
C37 H37A 0.9600
C37 H37B 0.9600
C37 H37C 0.9600
N2 N3 1.371(4)
N4 N5 1.361(4)
N7 N8 1.302(4)
N8 N9 1.361(4)
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
C2 H2 Br1 2_455 0.93 2.85 3.726(4) 157.4

_cod_database_fobs_code 1548671