#------------------------------------------------------------------------------
#$Date: 2018-10-11 06:03:15 +0300 (Thu, 11 Oct 2018) $
#$Revision: 211392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/00/1550027.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_1550027
loop_
_publ_author_name
'El-Hiti, Gamal A.'
'Abdel-Wahab, Bakr F.'
'Alotaibi, Mohammad Hayal'
'Yousif, Emad'
'Hegazy, Amany S.'
'Kariuki, Benson M.'
_publ_section_title
;
 5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole
 dimethylformamide hemisolvate
;
_journal_coeditor_code           SJ4192
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181378
_journal_paper_doi               10.1107/S2414314618013780
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '2C20 H17 Br N6 S, C3 H7 N O'
_chemical_formula_moiety         '2(C20 H17 Br N6 S), C3 H7 N O'
_chemical_formula_sum            'C43 H41 Br2 N13 O S2'
_chemical_formula_weight         979.83
_chemical_name_systematic
'5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole dimethylformamide hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                81.671(5)
_cell_angle_beta                 81.344(5)
_cell_angle_gamma                80.469(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9957(6)
_cell_length_b                   14.5325(9)
_cell_length_c                   15.8353(10)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0000
_cell_measurement_theta_min      3.2690
_cell_volume                     2225.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i>
(Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction 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  0.0355
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.894
_diffrn_reflns_theta_min         1.311
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.567
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0515P)^2^+0.5647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5116
_reflns_number_total             10602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4192sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2225.7(2)
_cod_database_code               1550027
_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   0.642
_shelx_estimated_absorpt_t_max   0.931
_shelx_hkl_file
;
   0   0  -3 9748.64 131.908   1
   0   0  -4 415.835 35.6739   1
   0   0  -5 124.945 23.7099   1
   0   0  -6 14662.5 233.044   1
   0   0  -7 608.467 54.1676   1
   0   0  -8 695.511 61.6973   1
   0   0  -9 1200.46 83.3524   1
   0   0 -10 1847.70 110.337   1
   0   0  10 1843.48 121.402   2
   0   0 -10 2004.59 134.706   4
   0   0  11 526.923 70.1226   2
   0   0 -11 688.570 84.5410   4
   0   0  11 693.679 79.3478   1
   0   0 -11 633.342 71.0982   1
   0   0  12 8510.45 262.138   1
   0   0  12 8271.16 277.788   2
   0   0  13 161.763 53.7413   1
   0   0  13 102.132 45.2686   2
   0   0  14 13.2930 36.8426   1
   0   0  15 101.758 44.1787   1
   0   0  16-12.3951 38.6470   1
   0   0  17 98.1403 44.2221   1
   0   0  18 377.978 84.9518   1
   0   0  19 90.7040 53.6688   1
   0  -1  19 58.1072 54.5152   1
   0  -1  18 12.0640 41.0102   1
   0  -1  17 330.191 74.0098   1
   0  -1  16 240.777 65.7489   1
   0  -1  15 14.7362 38.2068   1
   0  -1  14 755.349 92.4467   1
   0  -1  13 1482.97 117.196   1
   0  -1  13 1580.31 128.015   2
   0  -1  12 581.420 74.8868   1
   0  -1  12 527.427 72.8272   2
   0  -1  11 5888.81 208.988   1
   0   1 -11 6014.35 213.425   1
   0   1 -11 5942.89 242.880   4
   0  -1  11 5847.23 221.653   2
   0   1 -10 2007.44 117.106   1
   0  -1  10 1955.27 114.285   1
   0   1 -10 2229.23 140.682   4
   0  -1  10 1979.96 123.428   2
   0   1  -9 144.686 41.5735   4
   0  -1   9 99.9927 31.5257   2
   0   1  -9 125.858 31.6038   1
   0   1  -8 4045.56 146.328   1
   0  -1   8 3991.39 158.149   2
   0   1  -8 4061.15 167.539   4
   0   1  -7 68.7994 33.9927   4
   0   1  -7 52.3003 25.4098   1
   0  -1   7 85.9510 31.3439   2
   0  -1   6 1679.79 87.8753   2
   0   1  -6 1620.36 82.1001   1
   0   1  -6 1703.05 94.8193   4
   0  -1   5 10163.2 193.404   2
   0   1  -5 10163.1 180.440   1
   0   1  -5 10220.8 207.554   4
   0   1  -4 1782.44 69.5444   1
   0  -1   4 1836.96 74.1222   2
   0   1  -4 1894.73 80.2715   4
   0   1  -3 901.893 44.5336   1
   0   1  -3 924.256 48.7166   2
   0  -1   3 837.472 46.2092   2
   0   1  -3 856.231 49.3768   4
   0   1  -2 51562.4 266.261   1
   0   1  -2 51673.9 306.546   4
   0  -1   2 51126.3 282.488   2
   0   1  -2 51960.4 283.020   2
   0  -1  -3 7623.60 116.825   1
   0  -1  -4 70.9990 20.8486   1
   0  -1  -5 1201.68 61.3026   1
   0  -1  -6 195.095 30.5076   1
   0  -1  -7 78.9905 22.0001   1
   0  -1  -8 8220.24 203.950   1
   0  -1  -9 328.957 45.5737   1
   0  -1 -10 743.215 71.7290   1
   0   1  11-19.1550 28.0366   1
   0  -1 -11 1.18403 19.9042   1
   0   1  12 54.1409 33.4835   1
   0   1  13 2745.31 169.345   2
   0   1  13 2914.98 160.782   1
   0   1  14 1667.16 128.496   1
   0   1  15 147.033 57.6747   1
   0   1  16 134.899 51.3777   1
   0   1  17 184.321 58.1709   1
   0   1  18-96.6712 53.2416   1
   0   1  19 29.0234 42.1602   1
   0  -2  19-66.3500 48.1556   1
   0  -2  18 108.540 59.8666   1
   0  -2  17 53.6557 53.4072   1
   0  -2  16 92.8723 39.4361   1
   0  -2  15 323.943 66.9339   1
   0  -2  14 614.633 85.1009   1
   0  -2  13-9.59786 29.9727   2
   0  -2  13 34.5894 37.2827   1
   0  -2  12 30.4734 34.2826   1
   0  -2  12 12.0359 26.0365   2
   0   2 -11-0.80871 23.9430   4
   0  -2  11-12.0520 33.3165   1
   0  -2  11 9.13058 23.0188   2
   0   2 -10 623.144 77.1088   4
   0  -2  10 612.338 69.9511   2
   0  -2  10 551.036 65.4346   1
   0   2  -9 1731.89 116.431   4
   0  -2   9 1630.20 107.569   2
   0   2  -8 28.1903 20.9234   1
   0   2  -8 75.2564 32.6156   4
   0  -2   8 53.4359 28.1002   2
   0  -2   7 1285.99 42.7998   3
   0   2  -7 1437.57 95.1386   4
   0   2  -7 1362.13 80.4194   1
   0  -2   7 1397.65 87.1694   2
   0  -2   6 4446.62 141.251   2
   0   2  -6 4469.07 154.768   4
   0  -2   6 4034.46 77.9395   3
   0  -2   6 4263.90 132.491   1
   0  -2   5 6983.10 154.448   1
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   0  -2   5 6707.94 161.377   2
   0  -2   5 6907.27 177.737   4
   0   2  -5 7156.68 168.557   2
   0   2  -5 7104.81 177.494   4
   0  -2   4 11677.7 138.586   3
   0  -2   4 11864.0 210.887   4
   0   2  -4 11578.4 193.191   2
   0   2  -4 11499.2 206.845   4
   0  -2   4 11717.3 179.990   1
   0  -2   3 235.506 22.5732   3
   0  -2   3 323.471 35.4084   4
   0   2  -3 325.623 34.3461   4
   0   2  -3 234.072 28.9172   2
   0  -2   3 299.357 28.6977   1
   0   2  -2 7003.13 128.402   4
   0  -2   2 6808.06 107.389   3
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   0  -2   1 767.149 38.5748   3
   0   2   1 4503.58 87.9152   4
   0  -2  -1 4537.30 66.6585   1
   0  -2  -1 4411.83 87.5844   3
   0  -2  -2 22216.5 173.335   1
   0   2   2 23042.3 179.426   1
   0  -2  -2 23146.7 193.323   3
   0  -2  -3 30893.3 223.227   3
   0  -2  -3 31077.1 242.043   1
   0   2   3 32068.1 243.272   1
   0  -2  -4 1512.54 49.1660   3
   0  -2  -4 1493.99 62.3654   1
   0   2   4 1529.60 63.3033   1
   0   2   5 11501.5 189.129   1
   0  -2  -5 11479.6 131.328   3
   0  -2  -5 11659.2 185.412   1
   0  -2  -6-3.01912 14.5883   1
   0  -2  -6 20.0022 9.91870   3
   0   2   6 52.8231 24.2290   1
   0  -2  -7 1144.84 40.3916   3
   0  -2  -7 1258.23 74.2785   1
   0  -2  -8 6876.39 182.340   1
   0   2   8 6179.76 90.3637   5
   0  -2  -9 232.468 40.3933   1
   0   2  10 136.863 38.5176   1
   0  -2 -10 133.339 35.7260   1
   0  -2 -11 1688.20 110.503   1
   0   2  11 1625.70 107.410   1
   0   2  12 1715.81 119.237   1
   0   2  13 275.708 55.6144   1
   0   2  14 140.071 45.2022   1
   0   2  15-1.47740 33.6712   1
   0   2  16 147.074 49.2004   1
   0   2  17 79.4623 51.2897   1
   0   2  18 21.7191 47.8636   1
   0   2  19 161.132 64.3317   1
   0  -3  18 51.1141 50.5240   1
   0  -3  17-63.4594 51.2462   1
   0  -3  16 524.449 86.5957   1
   0  -3  15 250.437 63.3818   1
   0  -3  14-14.1927 36.7847   1
   0  -3  13 820.732 92.6140   1
   0  -3  13 708.921 84.2791   2
   0  -3  12 133.476 39.7652   2
   0  -3  12 148.462 43.7119   1
   0  -3  11 1098.53 94.9660   1
   0  -3  11 1099.32 99.6059   2
   0   3 -11 1204.91 112.436   4
   0  -3  10 1728.89 111.457   1
   0   3 -10 1598.26 53.5117   5
   0  -3  10 1770.30 116.388   2
   0   3 -10 1829.02 129.860   4
   0  -3   9 4246.87 171.146   2
   0  -3   9 4292.94 163.966   1
   0   3  -9 4364.54 193.218   4
   0  -3   9 3920.90 88.8979   3
   0   3  -8 4575.47 183.227   4
   0  -3   8 4304.75 96.3484   3
   0   3  -7 16333.5 329.304   4
   0  -3   7 15152.5 187.430   3
   0  -3   6 11657.2 165.563   3
   0  -3   6 12586.0 229.722   1
   0   3  -6 11613.4 261.534   4
   0  -3   6 12643.5 267.473   4
   0   3  -6 12642.5 251.403   2
   0  -3   5 4292.70 102.194   3
   0   3  -5 4214.18 136.577   2
   0  -3   5 4484.17 127.327   1
   0  -3   5 4333.30 145.203   4
   0   3  -5 4437.84 150.323   4
   0  -3   4 789.655 50.6989   1
   0   3  -4 799.724 59.6707   4
   0  -3   4 737.521 44.1963   3
   0   3  -4 778.782 56.6389   2
   0  -3   4 722.976 58.3258   4
   0   3  -3 11799.4 204.929   4
   0  -3   3 11580.0 171.937   3
   0  -3   3 11339.6 206.896   4
   0  -3   2 2255.85 76.8170   3
   0  -3   2 2219.45 84.2480   4
   0   3  -2 2277.88 83.5648   4
   0  -3   1 122.435 26.4942   3
   0   3  -1 140.548 23.6776   4
   0  -3   1 153.702 26.2080   4
   0   3   0 28939.8 258.376   4
   0  -3   0 29491.6 259.822   4
   0  -3   0 29273.3 270.996   3
   0  -3  -1 16261.6 204.389   3
   0   3   1 16483.8 198.124   4
   0  -3  -2 568.234 39.9153   3
   0  -3  -2 500.517 30.4285   1
   0   3   2 554.199 33.1599   1
   0   3   2 517.314 40.1310   4
   0  -3  -3 18833.4 216.108   3
   0  -3  -3 19093.6 195.758   1
   0   3   3 19159.8 200.604   1
   0   3   4 11363.2 172.674   1
   0  -3  -4 11406.5 169.556   1
   0  -3  -4 10979.7 161.732   3
   0  -3  -5 8759.92 142.414   3
   0  -3  -5 8877.86 163.872   1
   0   3   5 8836.42 165.163   1
   0  -3  -6 1758.14 81.7592   1
   0   3   6 1782.05 83.0768   1
   0  -3  -6 1677.24 62.4400   3
   0  -3  -7 5293.81 108.635   3
   0  -3  -7 5457.84 153.263   1
   0   3   7 5416.99 155.094   1
   0  -3  -8 5469.88 109.038   3
   0   3   8 5696.70 169.087   1
   0  -3  -8 5697.27 168.131   1
   0  -3  -9 444.387 32.1000   3
   0  -3  -9 447.387 52.3345   1
   0   3   9 492.521 59.4664   1
   0  -3 -10 2121.13 116.395   1
   0   3  10 1979.29 62.2276   5
   0   3  10 1980.18 114.990   1
   0   3  11 189.665 44.4926   1
   0  -3 -11 155.836 34.0667   1
   0   3  11 146.930 16.4051   5
   0   3  12 644.144 75.9277   1
   0   3  13 162.096 47.6463   1
   0   3  14 191.983 47.6416   1
   0   3  15 584.207 84.7601   1
   0   3  16 560.414 87.0651   1
   0   3  17 136.170 54.5400   1
   0   3  18-8.77312 42.0379   1
   0   3  19 57.4067 52.8598   1
   0  -4  18 6.82782 42.1455   1
   0  -4  17-3.54583 36.7806   1
   0  -4  16 325.137 74.3033   1
   0  -4  15 649.588 91.6628   1
   0  -4  14 234.071 60.7816   1
   0  -4  13 11.8732 35.4737   1
   0  -4  12 1193.32 105.052   1
   0   4 -12 1106.10 45.0458   5
   0  -4  11 540.175 71.0729   1
   0   4 -11 531.637 36.7470   5
   0  -4  10 2092.41 76.6159   3
   0   4 -10 2320.30 150.151   4
   0  -4  10 2379.89 134.449   1
   0  -4   9 134.046 23.2880   3
   0  -4   9 152.475 41.3975   1
   0   4  -9 136.753 39.3802   4
   0  -4   8 1553.59 112.570   4
   0  -4   8 1347.03 64.8271   3
   0   4  -8 1478.06 109.254   4
   0  -4   7 1477.47 68.3230   3
   0   4  -7 1405.80 92.6814   2
   0   4  -7 1576.18 106.270   4
   0  -4   6 51.7609 20.2494   3
   0   4  -6 25.0339 21.8534   4
   0  -4   6 56.5791 30.8646   1
   0   4  -6 66.9015 34.2598   2
   0   4  -5 197.018 37.2568   4
   0  -4   5 197.397 29.0646   3
   0  -4   5 183.887 33.0112   1
   0  -4   5 107.444 33.6740   4
   0   4  -5 185.318 36.3074   2
   0  -4   4 26203.6 295.537   3
   0  -4   4 26282.7 353.994   4
   0  -4   4 26982.7 296.436   1
   0   4  -4 26428.3 347.979   4
   0  -4   3 9550.73 201.985   4
   0   4  -3 9315.37 196.151   4
   0  -4   3 8547.30 174.928   3
   0   4  -2 461.350 44.1234   4
   0  -4   2 556.634 49.7577   4
   0  -4   2 485.576 42.1051   3
   0  -4   1 19722.8 257.006   3
   0  -4   1 18732.6 252.306   4
   0   4  -1 18943.3 252.669   4
   0  -4   0 35534.7 332.384   4
   0   4   0 36182.7 335.468   4
   0  -4   0 35042.9 352.151   3
   0  -4  -1 6020.18 141.675   4
   0  -4  -1 6023.56 146.378   3
   0   4   1 5839.90 138.304   4
   0  -4  -2 5976.24 142.711   4
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  12  -2   6 43.4461 53.4590   5
  12  -1  -3 177.784 70.8193   5
  12  -1  -2 134.253 70.0335   5
  12  -1  -1-113.758 62.5051   5
  12  -1   0 150.814 79.1945   5
  12  -1   1-26.5375 51.4144   5
  12  -1   2 121.576 65.8409   5
  12  -1   3 110.262 66.1077   5
  12  -1   4 363.116 95.5695   5
  12  -1   5-69.1273 56.4733   5
  12  -1   6 200.579 78.2508   5
  12  -1   7 68.6538 53.2582   5
  12  -1   8 116.537 64.1863   5
  12  -1   9 120.264 73.8008   5
  12   0  -4-41.3309 48.4287   5
  12   0  -3 52.6100 58.6040   5
  12   0  -2 49.9785 56.2320   5
  12   0  -1-168.855 73.6476   5
  12   0   0 342.155 94.8792   5
  12   0   1 46.5820 43.0905   5
  12   0   2 274.915 88.5368   5
  12   0   3 120.709 63.9752   5
  12   0   4 73.3543 61.9748   5
  12   0   5 369.475 100.461   5
  12   0   6 309.543 95.4730   5
  12   0   7-35.3861 63.4833   5
  12   0   8 21.1688 58.1041   5
  12   0   9-197.009 73.6187   5
  12   0  10 0.19257 43.4090   5
  12   0  11 113.023 54.9177   5
 -12  -1   7 4.88190 30.6140   1
  12   1  -5 67.4418 62.4193   5
  12   1  -4-116.407 65.4850   5
  12   1  -3-149.680 70.6596   5
  12   1  -2 96.6517 57.8384   5
  12   1  -1-32.2950 54.7401   5
  12   1   0-17.3210 49.8072   5
  12   1   1 6.50347 50.8481   5
  12   1   2 213.223 83.6719   5
  12   1   3 174.699 77.5191   5
  12   1   4 289.495 89.9053   5
  12   1   5-87.2727 51.3342   5
  12   1   6-0.19765 49.2281   5
  12   1   7 75.4906 49.2927   5
  12   1   8 349.508 89.9054   5
  12   1   9 21.5187 40.6012   5
  12   1  10 0.19265 40.3367   5
  12   1  11-78.9423 55.8111   5
  12   1  12 7.60054 36.6021   5
  12   1  13-12.6607 38.9380   5
  12   2  -6 0.61413 50.7741   5
  12   2  -5 56.1346 62.2770   5
  12   2  -4 0.62145 49.6314   5
  12   2  -3 178.421 74.4385   5
  12   2  -2 22.1226 57.9176   5
  12   2  -1-89.2846 64.1251   5
  12   2   0 107.803 67.9252   5
  12   2   1-25.0138 50.3121   5
  12   2   2 68.0405 66.9313   5
  12   2   3 157.110 66.1196   5
  12   2   4-19.8526 55.6791   5
  12   2   5 125.565 71.8467   5
  12   2   6 39.2496 50.2836   5
  12   2   7-24.4363 51.5129   5
  12   2   8 189.496 78.1227   5
  12   2   9 0.19602 52.1340   5
  12   2  10-79.7653 56.5687   5
  12   2  11 0.19261 40.0086   5
  12   2  12-20.0974 41.5652   5
  12   2  13 37.1553 50.8771   5
  12   3  -6-15.5737 55.4970   5
  12   3  -5-14.9435 45.2384   5
  12   3  -4 43.6642 52.4504   5
  12   3  -3 107.548 74.4895   5
  12   3  -2 14.6017 52.8255   5
  12   3  -1 343.718 94.8677   5
  12   3   0 142.988 66.9720   5
  12   3   1 146.920 73.3752   5
  12   3   2 132.660 63.4900   5
  12   3   3 58.9651 66.3845   5
  12   3   4 135.362 77.7003   5
  12   3   5 337.850 96.3282   5
  12   3   6-0.19665 47.2305   5
  12   3   7 228.238 74.8256   5
  12   3   8 77.7900 62.7416   5
  12   3   9 84.5924 64.5472   5
  12   3  10-138.608 63.6119   5
  12   3  11 116.575 74.3919   5
  12   3  12-125.040 62.0912   5
  12   3  13-41.1450 46.6682   5
  12   3  14-0.19019 45.8940   5
  12   4  -5 26.1947 54.9518   5
  12   4  -4 56.3527 44.3924   5
  12   4  -3 80.8284 53.5249   5
  12   4  -2-22.3155 48.2781   5
  12   4  -1 43.9678 59.3957   5
  12   4   0-2.45349 42.0650   5
  12   4   1 149.258 74.6184   5
  12   4   2 11.1419 54.7140   5
  12   4   3 74.7337 70.0260   5
  12   4   4 38.6650 57.1481   5
  12   4   5 47.5425 47.9149   5
  12   4   6 37.2150 48.7773   5
  12   4   7-43.0182 52.1430   5
  12   4   8-176.617 73.0519   5
  12   4   9 44.9158 61.0646   5
  12   4  10-82.6590 58.3147   5
  12   4  11-123.964 63.1778   5
  12   4  12 52.9361 61.5202   5
  12   4  13 4.30325 42.4266   5
  12   4  14-94.7036 54.9988   5
  12   5  -5-63.9617 53.5865   5
  12   5  -4 2.53707 48.9295   5
  12   5  -3 13.9484 46.8138   5
  12   5  -2 8.01411 50.5293   5
  12   5  -1 12.9988 48.3123   5
  12   5   0 30.0278 57.1763   5
  12   5   1 89.2065 60.8985   5
  12   5   2-0.20627 53.1358   5
  12   5   3-2.87186 45.3884   5
  12   5   4 74.0729 62.8884   5
  12   5   5 62.9521 61.2259   5
  12   5   6 5.86006 47.7144   5
  12   5   7-139.679 68.3209   5
  12   5   8 23.0869 49.8670   5
  12   5   9 136.401 69.4268   5
  12   5  10 35.5458 62.4425   5
  12   5  11-23.7609 47.4081   5
  12   5  12-11.0956 40.2120   5
  12   5  13 18.5883 53.7446   5
  12   6  -3-72.0707 56.7255   5
  12   6  -2-24.7016 45.0822   5
  12   6  -1 5.32767 50.3621   5
  12   6   0 19.7096 43.2239   5
  12   6   1-36.5929 52.1279   5
  12   6   2-52.7028 54.3898   5
  12   6   3 75.9345 57.8418   5
  12   6   4 50.9307 56.5263   5
  12   6   5 12.5744 50.7575   5
  12   6   6 101.650 60.0381   5
  12   6   7-19.6864 54.1996   5
  12   6   8 75.8600 59.1696   5
  12   6   9 15.9972 50.3176   5
  12   6  10 26.5649 57.9123   5
  12   6  11 39.7545 55.6726   5
  12   6  12 1.01311 42.0697   5
  12   7  -2 20.4127 63.1727   5
  12   7  -1-176.223 77.9913   5
  12   7   0 53.8732 77.1734   5
  12   7   1 5.40142 55.2204   5
  12   7   2 0.43002 50.5349   5
  12   7   3 134.593 71.6928   5
  12   7   4 76.2771 52.9926   5
  12   7   5 314.585 99.5076   5
  12   7   6 116.126 67.2813   5
  12   7   7 40.7113 51.2013   5
  12   7   8 44.1804 44.7115   5
  12   7   9 95.1253 63.2695   5
  12   7  10 9.23592 45.8723   5
  12   8   2-122.519 79.3225   5
  12   8   3-22.7664 55.0649   5
  12   8   4 167.161 80.8191   5
  12   8   5 28.5445 49.9397   5
  12   8   6-103.818 63.0996   5
  12   8   7-86.1168 65.6192   5
   1   0   013947.10 8351.57   6
  -1   1   0 6964.69 4257.93   6
   0   1   0 8283.75 4327.01   6
   1   1   0 7644.01 3275.44   6
   0   2   0 4221.60 2156.58   6
   0  -1   1   52.82  161.10   6
  -1   0   1 3683.88 4135.45   6
   0   0   1  477.36  629.99   6
   1   0   114183.15 9251.32   6
   0   1   121823.88 8786.22   6
   1   1   1 5750.81 2921.11   6
   0   0   219180.43 8437.34   6
   0   1   239295.82 9220.56   6
   0   0   0    0.00    0.00   0
TITL bmk1757c in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073   9.995657  14.532538  15.835271  81.6710  81.3437  80.4694
ZERR    2.00   0.000602   0.000949   0.000981   0.0054   0.0051   0.0052
LATT  1
SFAC C H N O S
UNIT 80.00 24.00 4.00 4.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              52278
_shelx_res_file
;
TITL bmk1757c in P-1
CELL  0.71073   9.9957  14.5325  15.8353   81.671   81.344   80.469
ZERR     2.00   0.0006   0.0009   0.0010    0.005    0.005    0.005
LATT   1
SFAC  C    H    N    O    S    BR
UNIT  86 82 26 2 4 4
MERG   2
mpla  c1 c2 c3 c4 c5 c6 br1
mpla s1 c7 c8 c9 c10 n3 s1
mpla c13 c14 c15 c16 c17 c18 c19 c20 n6
mpla c21 c22 c23 c24 c25 c26 br2
mpla c27 c28 c29 c30 n9 s2
mpla c33 c34 c35 c36 c37 c38 c39 c40 n12
eqiv $1 -x, -y+2, -z
eqiv $2  x+2, y, z
htab N1    O1
htab N6    N9_$1
htab N6    N10_$1
htab N12    N3_$2
FMAP   2
PLAN   10
SIZE     0.037   0.090   0.247
ACTA
BOND   $H
L.S.   4
WGHT    0.051500    0.564700
FVAR       1.36536
C1    1    0.368263    0.489013    0.296575    11.00000    0.04438    0.07902 =
         0.07467   -0.01804   -0.01375    0.00436
C2    1    0.360493    0.538679    0.216695    11.00000    0.04612    0.09400 =
         0.07303   -0.01258   -0.00017   -0.00237
AFIX  43
H2    2    0.439015    0.542822    0.177384    11.00000   -1.20000
AFIX   0
C3    1    0.233987    0.582755    0.195133    11.00000    0.04843    0.08883 =
         0.06110    0.00281   -0.00169   -0.00026
AFIX  43
H3    2    0.227696    0.616794    0.141065    11.00000   -1.20000
AFIX   0
C4    1    0.117040    0.576410    0.253560    11.00000    0.04276    0.06553 =
         0.05377   -0.01135   -0.00226    0.00267
C5    1    0.126998    0.527809    0.334623    11.00000    0.04857    0.09797 =
         0.05304   -0.00510   -0.00318    0.00073
AFIX  43
H5    2    0.049302    0.524021    0.374718    11.00000   -1.20000
AFIX   0
C6    1    0.253924    0.484892    0.355357    11.00000    0.06192    0.09487 =
         0.06502   -0.00212   -0.01635    0.00237
AFIX  43
H6    2    0.261508    0.452795    0.410069    11.00000   -1.20000
AFIX   0
C7    1   -0.238790    0.654335    0.264177    11.00000    0.04506    0.05742 =
         0.04468   -0.00734   -0.00235    0.00133
C8    1   -0.360297    0.660915    0.328361    11.00000    0.04639    0.05475 =
         0.04222   -0.00205    0.00281    0.00099
C9    1   -0.351563    0.622484    0.419784    11.00000    0.06170    0.08523 =
         0.04239   -0.00220   -0.00152    0.00676
AFIX 137
H9A   2   -0.296376    0.657467    0.443928    11.00000   -1.50000
H9B   2   -0.310921    0.557619    0.423143    11.00000   -1.50000
H9C   2   -0.441742    0.627509    0.451411    11.00000   -1.50000
AFIX   0
C10   1   -0.454707    0.733410    0.213495    11.00000    0.04370    0.05752 =
         0.04428   -0.00098    0.00258   -0.00439
C11   1   -0.703702    0.930164    0.090926    11.00000    0.06301    0.09165 =
         0.06046    0.00617    0.00265    0.01528
AFIX 137
H11A  2   -0.787420    0.911240    0.081728    11.00000   -1.50000
H11B  2   -0.702207    0.994822    0.067657    11.00000   -1.50000
H11C  2   -0.697737    0.922945    0.151532    11.00000   -1.50000
AFIX   0
C12   1   -0.583719    0.869563    0.046649    11.00000    0.04552    0.06304 =
         0.04751   -0.00091   -0.00861   -0.00094
C13   1   -0.544599    0.890107   -0.044636    11.00000    0.05042    0.06156 =
         0.04201    0.00399   -0.00948   -0.00196
C14   1   -0.589194    0.971192   -0.095833    11.00000    0.07096    0.06952 =
         0.04880   -0.00366   -0.00296    0.00157
AFIX  43
H14   2   -0.649707    1.021779   -0.076243    11.00000   -1.20000
AFIX   0
C15   1   -0.455992    0.830949   -0.101963    11.00000    0.04465    0.06388 =
         0.04828   -0.00142   -0.00884   -0.00475
C16   1   -0.450891    0.881422   -0.184801    11.00000    0.05087    0.07556 =
         0.04792   -0.00840   -0.00484   -0.00964
C17   1   -0.389511    0.738369   -0.092475    11.00000    0.06168    0.07404 =
         0.06370   -0.00876   -0.00597    0.00018
AFIX  43
H17   2   -0.389359    0.703829   -0.038236    11.00000   -1.20000
AFIX   0
C18   1   -0.323958    0.698720   -0.164677    11.00000    0.07509    0.08426 =
         0.08660   -0.02282   -0.00219    0.00841
AFIX  43
H18   2   -0.281517    0.636563   -0.159192    11.00000   -1.20000
AFIX   0
C19   1   -0.321046    0.751421   -0.245849    11.00000    0.06410    0.11137 =
         0.06932   -0.03288    0.00999   -0.00996
AFIX  43
H19   2   -0.275533    0.723225   -0.293336    11.00000   -1.20000
AFIX   0
C20   1   -0.382418    0.842804   -0.258310    11.00000    0.06137    0.10181 =
         0.05324   -0.01188   -0.00208   -0.01894
AFIX  43
H20   2   -0.378876    0.877400   -0.312612    11.00000   -1.20000
AFIX   0
C21   1    0.036926    0.843314    0.887351    11.00000    0.07502    0.06740 =
         0.05210   -0.00267    0.01433   -0.00354
C22   1    0.172387    0.807506    0.888924    11.00000    0.07324    0.07848 =
         0.05221   -0.00427   -0.00639   -0.01845
AFIX  43
H22   2    0.205456    0.785496    0.941102    11.00000   -1.20000
AFIX   0
C23   1    0.259454    0.804279    0.812689    11.00000    0.04838    0.08481 =
         0.05417    0.00045   -0.00486   -0.01683
AFIX  43
H23   2    0.351116    0.778949    0.813263    11.00000   -1.20000
AFIX   0
C24   1    0.210391    0.838646    0.735697    11.00000    0.04994    0.06713 =
         0.04799   -0.00632    0.00407   -0.00842
C25   1    0.072530    0.870827    0.734432    11.00000    0.05530    0.08406 =
         0.05781    0.00113   -0.00136    0.00665
AFIX  43
H25   2    0.038463    0.891244    0.682330    11.00000   -1.20000
AFIX   0
C26   1   -0.015177    0.872528    0.811617    11.00000    0.05539    0.08812 =
         0.06646    0.00211    0.00987    0.00811
AFIX  43
H26   2   -0.108272    0.893379    0.811442    11.00000   -1.20000
AFIX   0
C27   1    0.353401    0.893330    0.519335    11.00000    0.04326    0.05877 =
         0.04859   -0.00691    0.00144   -0.00366
C28   1    0.315274    0.941435    0.436883    11.00000    0.04493    0.06187 =
         0.05402   -0.00514   -0.00755   -0.00484
C29   1    0.172498    0.986110    0.427870    11.00000    0.04684    0.08492 =
         0.07235    0.00303   -0.00872   -0.00022
AFIX 137
H29A  2    0.147110    1.035898    0.463550    11.00000   -1.50000
H29B  2    0.111992    0.939995    0.445346    11.00000   -1.50000
H29C  2    0.166113    1.011312    0.368891    11.00000   -1.50000
AFIX   0
C30   1    0.538271    0.902605    0.397946    11.00000    0.04703    0.06127 =
         0.04224   -0.00363   -0.00267   -0.00239
C31   1    0.881243    0.894633    0.232190    11.00000    0.05879    0.09076 =
         0.05005   -0.00249    0.00638   -0.01185
AFIX 137
H31A  2    0.843492    0.855589    0.200746    11.00000   -1.50000
H31B  2    0.974539    0.898512    0.208218    11.00000   -1.50000
H31C  2    0.829083    0.956467    0.228339    11.00000   -1.50000
AFIX   0
C32   1    0.875952    0.852924    0.324878    11.00000    0.04999    0.05585 =
         0.04777   -0.00563    0.00354   -0.00831
C33   1    1.000543    0.806013    0.356883    11.00000    0.04154    0.06270 =
         0.05107   -0.00950    0.00407   -0.00705
C34   1    1.129076    0.797237    0.308954    11.00000    0.04959    0.07738 =
         0.05417   -0.00699    0.00871   -0.00681
AFIX  43
H34   2    1.147138    0.821149    0.251346    11.00000   -1.20000
AFIX   0
C35   1    1.022762    0.759636    0.441898    11.00000    0.04112    0.06185 =
         0.04758   -0.00931    0.00180   -0.00733
C36   1    1.162862    0.724752    0.438681    11.00000    0.04185    0.06992 =
         0.05618   -0.01223    0.00425   -0.00446
C37   1    0.938659    0.742990    0.520416    11.00000    0.04405    0.08751 =
         0.05470   -0.00526    0.00144    0.00180
AFIX  43
H37   2    0.845420    0.765264    0.525577    11.00000   -1.20000
AFIX   0
C38   1    0.997765    0.692867    0.589535    11.00000    0.05365    0.12734 =
         0.05269    0.00175    0.00389    0.00223
AFIX  43
H38   2    0.943053    0.681269    0.641737    11.00000   -1.20000
AFIX   0
C39   1    1.136840    0.659193    0.583356    11.00000    0.05671    0.12237 =
         0.06968    0.00441   -0.01344    0.00772
AFIX  43
H39   2    1.172934    0.625797    0.631515    11.00000   -1.20000
AFIX   0
C40   1    1.221645    0.673930    0.508408    11.00000    0.04581    0.09447 =
         0.07160   -0.01155   -0.00706    0.00728
AFIX  43
H40   2    1.314643    0.650980    0.504184    11.00000   -1.20000
AFIX   0
C41   1    0.019137    0.611305   -0.022333    11.00000    0.09900    0.08218 =
         0.06909   -0.00537    0.00070   -0.01118
AFIX  43
H41   2   -0.068023    0.636238   -0.035812    11.00000   -1.20000
AFIX   0
C42   1    0.081700    0.599176   -0.174479    11.00000    0.17722    0.12910 =
         0.06059   -0.01873   -0.00189   -0.05969
AFIX 137
H42A  2   -0.012251    0.626721   -0.175802    11.00000   -1.50000
H42B  2    0.096583    0.539015   -0.195353    11.00000   -1.50000
H42C  2    0.139772    0.639613   -0.210323    11.00000   -1.50000
AFIX   0
C43   1    0.249917    0.546474   -0.069260    11.00000    0.11726    0.12352 =
         0.12063   -0.02312    0.01625    0.01814
AFIX 137
H43A  2    0.311572    0.591228   -0.090221    11.00000   -1.50000
H43B  2    0.278569    0.491202   -0.097807    11.00000   -1.50000
H43C  2    0.250381    0.529812   -0.008373    11.00000   -1.50000
AFIX   0
N1    3   -0.009313    0.618588    0.228321    11.00000    0.04266    0.07619 =
         0.05007   -0.00395   -0.00122    0.00443
AFIX  43
H1    2   -0.015244    0.643112    0.175984    11.00000   -1.20000
AFIX   0
N2    3   -0.120984    0.620185    0.286975    11.00000    0.04242    0.06276 =
         0.05228   -0.00904   -0.00137    0.00133
N3    3   -0.473637    0.702816    0.301206    11.00000    0.04609    0.06437 =
         0.04054    0.00169    0.00373    0.00021
N4    3   -0.553291    0.780111    0.174706    11.00000    0.04588    0.07225 =
         0.04623    0.00453   -0.00166    0.00311
N5    3   -0.510491    0.799712    0.086295    11.00000    0.04637    0.06946 =
         0.04334    0.00345   -0.00229    0.00115
N6    3   -0.532299    0.966750   -0.178864    11.00000    0.07817    0.06735 =
         0.04845    0.01015   -0.00842   -0.00806
AFIX  43
H6A   2   -0.545184    1.010379   -0.220975    11.00000   -1.20000
AFIX   0
N7    3    0.303681    0.840706    0.660173    11.00000    0.04647    0.08224 =
         0.04746   -0.00078    0.00310   -0.00028
AFIX  43
H7    2    0.386501    0.813022    0.661312    11.00000   -1.20000
AFIX   0
N8    3    0.263586    0.885918    0.586127    11.00000    0.04746    0.06351 =
         0.05000   -0.00637    0.00040   -0.00575
N9    3    0.413125    0.944711    0.373596    11.00000    0.04444    0.06982 =
         0.04750    0.00087   -0.00611   -0.00424
N10   3    0.647319    0.901283    0.342726    11.00000    0.04614    0.07065 =
         0.04385    0.00154   -0.00135   -0.00532
N11   3    0.763951    0.855923    0.379124    11.00000    0.04330    0.07187 =
         0.04186   -0.00079    0.00030   -0.00197
N12   3    1.224007    0.749527    0.356965    11.00000    0.04085    0.08798 =
         0.06524   -0.01034    0.01344   -0.00219
AFIX  43
H12   2    1.309808    0.736557    0.339169    11.00000   -1.20000
AFIX   0
N13   3    0.113582    0.587299   -0.086352    11.00000    0.10533    0.09175 =
         0.05999   -0.01097    0.00387   -0.01881
O1    4    0.037099    0.603392    0.052855    11.00000    0.11216    0.13255 =
         0.05468   -0.00476   -0.00129    0.00737
S1    5   -0.284715    0.704227    0.161864    11.00000    0.04297    0.07235 =
         0.04168    0.00052    0.00299    0.00088
S2    5    0.531695    0.853385    0.507769    11.00000    0.04504    0.07374 =
         0.04248    0.00073   -0.00049    0.00200
BR1   6    0.539235    0.422605    0.325002    11.00000    0.05414    0.12189 =
         0.11320   -0.01971   -0.02921    0.01581
BR2   6   -0.079754    0.848422    0.994175    11.00000    0.12491    0.11127 =
         0.06949    0.00703    0.04131    0.02435
HKLF 4
REM  bmk1757c in P-1
REM R1 =  0.0558 for    5116 Fo > 4sig(Fo)  and  0.1383 for all   10602 data
REM    556 parameters refined using      0 restraints
END
WGHT      0.0513      0.5748
REM Highest difference peak  0.492,  deepest hole -0.567,  1-sigma level  0.057
Q1    1  -0.0203  0.7842  1.0116  11.00000  0.05    0.49
Q2    1   0.5473  0.4587  0.2688  11.00000  0.05    0.44
Q3    1  -0.1147  0.8445  1.0014  11.00000  0.05    0.27
Q4    1  -0.7661  0.9707  0.0431  11.00000  0.05    0.27
Q5    1  -0.2361  0.6050  0.4460  11.00000  0.05    0.25
Q6    1   1.0147  0.7770  0.3999  11.00000  0.05    0.23
Q7    1  -0.0294  0.8941  0.9855  11.00000  0.05    0.23
Q8    1   0.9616  0.9623  0.2122  11.00000  0.05    0.22
Q9    1   0.9288  0.8636  0.1831  11.00000  0.05    0.22
Q10   1  -0.4561  0.9386 -0.1705  11.00000  0.05    0.22
;
_shelx_res_checksum              84207
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.3683(4) 0.4890(3) 0.2966(3) 0.0661(11) Uani d 1
C C2 0.3605(4) 0.5387(3) 0.2167(3) 0.0725(12) Uani d 1
H H2 0.439015 0.542822 0.177384 0.087 Uiso calc 1
C C3 0.2340(4) 0.5828(3) 0.1951(3) 0.0690(12) Uani d 1
H H3 0.227696 0.616794 0.141065 0.083 Uiso calc 1
C C4 0.1170(3) 0.5764(3) 0.2536(2) 0.0553(10) Uani d 1
C C5 0.1270(4) 0.5278(3) 0.3346(2) 0.0686(12) Uani d 1
H H5 0.049302 0.524021 0.374718 0.082 Uiso calc 1
C C6 0.2539(4) 0.4849(3) 0.3554(3) 0.0755(13) Uani d 1
H H6 0.261508 0.452795 0.410069 0.091 Uiso calc 1
C C7 -0.2388(3) 0.6543(3) 0.2642(2) 0.0503(9) Uani d 1
C C8 -0.3603(3) 0.6609(3) 0.3284(2) 0.0500(9) Uani d 1
C C9 -0.3516(4) 0.6225(3) 0.4198(2) 0.0662(11) Uani d 1
H H9A -0.296376 0.657467 0.443928 0.099 Uiso calc 1
H H9B -0.310921 0.557619 0.423143 0.099 Uiso calc 1
H H9C -0.441742 0.627509 0.451411 0.099 Uiso calc 1
C C10 -0.4547(3) 0.7334(3) 0.2135(2) 0.0503(9) Uani d 1
C C11 -0.7037(4) 0.9302(3) 0.0909(3) 0.0775(13) Uani d 1
H H11A -0.787420 0.911240 0.081728 0.116 Uiso calc 1
H H11B -0.702207 0.994822 0.067657 0.116 Uiso calc 1
H H11C -0.697737 0.922945 0.151532 0.116 Uiso calc 1
C C12 -0.5837(3) 0.8696(3) 0.0466(2) 0.0532(9) Uani d 1
C C13 -0.5446(3) 0.8901(3) -0.0446(2) 0.0527(9) Uani d 1
C C14 -0.5892(4) 0.9712(3) -0.0958(2) 0.0653(11) Uani d 1
H H14 -0.649707 1.021779 -0.076243 0.078 Uiso calc 1
C C15 -0.4560(3) 0.8309(3) -0.1020(2) 0.0529(9) Uani d 1
C C16 -0.4509(4) 0.8814(3) -0.1848(2) 0.0582(10) Uani d 1
C C17 -0.3895(4) 0.7384(3) -0.0925(3) 0.0678(11) Uani d 1
H H17 -0.389359 0.703829 -0.038236 0.081 Uiso calc 1
C C18 -0.3240(4) 0.6987(3) -0.1647(3) 0.0839(14) Uani d 1
H H18 -0.281517 0.636563 -0.159192 0.101 Uiso calc 1
C C19 -0.3210(4) 0.7514(4) -0.2458(3) 0.0817(14) Uani d 1
H H19 -0.275533 0.723225 -0.293336 0.098 Uiso calc 1
C C20 -0.3824(4) 0.8428(4) -0.2583(3) 0.0717(12) Uani d 1
H H20 -0.378876 0.877400 -0.312612 0.086 Uiso calc 1
C C21 0.0369(4) 0.8433(3) 0.8874(2) 0.0685(12) Uani d 1
C C22 0.1724(4) 0.8075(3) 0.8889(3) 0.0677(11) Uani d 1
H H22 0.205456 0.785496 0.941102 0.081 Uiso calc 1
C C23 0.2595(4) 0.8043(3) 0.8127(2) 0.0627(11) Uani d 1
H H23 0.351116 0.778949 0.813263 0.075 Uiso calc 1
C C24 0.2104(4) 0.8386(3) 0.7357(2) 0.0562(10) Uani d 1
C C25 0.0725(4) 0.8708(3) 0.7344(3) 0.0693(12) Uani d 1
H H25 0.038463 0.891244 0.682330 0.083 Uiso calc 1
C C26 -0.0152(4) 0.8725(3) 0.8116(3) 0.0752(13) Uani d 1
H H26 -0.108272 0.893379 0.811442 0.090 Uiso calc 1
C C27 0.3534(3) 0.8933(3) 0.5193(2) 0.0514(9) Uani d 1
C C28 0.3153(3) 0.9414(3) 0.4369(2) 0.0540(9) Uani d 1
C C29 0.1725(4) 0.9861(3) 0.4279(3) 0.0703(12) Uani d 1
H H29A 0.147110 1.035898 0.463550 0.105 Uiso calc 1
H H29B 0.111992 0.939995 0.445346 0.105 Uiso calc 1
H H29C 0.166113 1.011312 0.368891 0.105 Uiso calc 1
C C30 0.5383(3) 0.9026(3) 0.3979(2) 0.0514(9) Uani d 1
C C31 0.8812(4) 0.8946(3) 0.2322(2) 0.0685(12) Uani d 1
H H31A 0.843492 0.855589 0.200746 0.103 Uiso calc 1
H H31B 0.974539 0.898512 0.208218 0.103 Uiso calc 1
H H31C 0.829083 0.956467 0.228339 0.103 Uiso calc 1
C C32 0.8760(4) 0.8529(3) 0.3249(2) 0.0523(9) Uani d 1
C C33 1.0005(3) 0.8060(3) 0.3569(2) 0.0526(9) Uani d 1
C C34 1.1291(4) 0.7972(3) 0.3090(2) 0.0624(11) Uani d 1
H H34 1.147138 0.821149 0.251346 0.075 Uiso calc 1
C C35 1.0228(3) 0.7596(3) 0.4419(2) 0.0507(9) Uani d 1
C C36 1.1629(3) 0.7248(3) 0.4387(2) 0.0571(10) Uani d 1
C C37 0.9387(4) 0.7430(3) 0.5204(2) 0.0646(11) Uani d 1
H H37 0.845420 0.765264 0.525577 0.077 Uiso calc 1
C C38 0.9978(4) 0.6929(3) 0.5895(3) 0.0821(15) Uani d 1
H H38 0.943053 0.681269 0.641737 0.099 Uiso calc 1
C C39 1.1368(4) 0.6592(4) 0.5834(3) 0.0864(15) Uani d 1
H H39 1.172934 0.625797 0.631515 0.104 Uiso calc 1
C C40 1.2216(4) 0.6739(3) 0.5084(3) 0.0726(12) Uani d 1
H H40 1.314643 0.650980 0.504184 0.087 Uiso calc 1
C C41 0.0191(5) 0.6113(3) -0.0223(3) 0.0853(14) Uani d 1
H H41 -0.068023 0.636238 -0.035812 0.102 Uiso calc 1
C C42 0.0817(7) 0.5992(4) -0.1745(3) 0.119(2) Uani d 1
H H42A -0.012251 0.626721 -0.175802 0.178 Uiso calc 1
H H42B 0.096583 0.539015 -0.195353 0.178 Uiso calc 1
H H42C 0.139772 0.639613 -0.210323 0.178 Uiso calc 1
C C43 0.2499(6) 0.5465(4) -0.0693(4) 0.127(2) Uani d 1
H H43A 0.311572 0.591228 -0.090221 0.191 Uiso calc 1
H H43B 0.278569 0.491202 -0.097807 0.191 Uiso calc 1
H H43C 0.250381 0.529812 -0.008373 0.191 Uiso calc 1
N N1 -0.0093(3) 0.6186(2) 0.22832(19) 0.0587(8) Uani d 1
H H1 -0.015244 0.643112 0.175984 0.070 Uiso calc 1
N N2 -0.1210(3) 0.6202(2) 0.28697(18) 0.0538(8) Uani d 1
N N3 -0.4736(3) 0.7028(2) 0.30121(17) 0.0531(8) Uani d 1
N N4 -0.5533(3) 0.7801(2) 0.17471(18) 0.0578(8) Uani d 1
N N5 -0.5105(3) 0.7997(2) 0.08630(18) 0.0556(8) Uani d 1
N N6 -0.5323(3) 0.9668(2) -0.1789(2) 0.0667(9) Uani d 1
H H6A -0.545184 1.010379 -0.220975 0.080 Uiso calc 1
N N7 0.3037(3) 0.8407(2) 0.66017(18) 0.0615(9) Uani d 1
H H7 0.386501 0.813022 0.661312 0.074 Uiso calc 1
N N8 0.2636(3) 0.8859(2) 0.58613(19) 0.0547(8) Uani d 1
N N9 0.4131(3) 0.9447(2) 0.37360(18) 0.0552(8) Uani d 1
N N10 0.6473(3) 0.9013(2) 0.34273(18) 0.0553(8) Uani d 1
N N11 0.7640(3) 0.8559(2) 0.37912(17) 0.0543(8) Uani d 1
N N12 1.2240(3) 0.7495(2) 0.3570(2) 0.0676(9) Uani d 1
H H12 1.309808 0.736557 0.339169 0.081 Uiso calc 1
N N13 0.1136(4) 0.5873(3) -0.0864(2) 0.0866(12) Uani d 1
O O1 0.0371(4) 0.6034(3) 0.0529(2) 0.1044(12) Uani d 1
S S1 -0.28472(9) 0.70423(7) 0.16186(5) 0.0551(3) Uani d 1
S S2 0.53169(9) 0.85338(7) 0.50777(6) 0.0563(3) Uani d 1
Br Br1 0.53923(5) 0.42261(4) 0.32500(4) 0.0973(2) Uani d 1
Br Br2 -0.07975(6) 0.84842(4) 0.99418(3) 0.1142(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 0.044(2) 0.079(3) 0.075(3) 0.004(2) -0.0138(19) -0.018(2)
C2 0.046(2) 0.094(3) 0.073(3) -0.002(2) -0.0002(19) -0.013(2)
C3 0.048(2) 0.089(3) 0.061(2) 0.000(2) -0.0017(18) 0.003(2)
C4 0.043(2) 0.066(3) 0.054(2) 0.0027(18) -0.0023(16) -0.0114(18)
C5 0.049(2) 0.098(3) 0.053(2) 0.001(2) -0.0032(17) -0.005(2)
C6 0.062(3) 0.095(3) 0.065(3) 0.002(2) -0.016(2) -0.002(2)
C7 0.045(2) 0.057(2) 0.045(2) 0.0013(17) -0.0023(15) -0.0073(16)
C8 0.046(2) 0.055(2) 0.042(2) 0.0010(17) 0.0028(15) -0.0020(16)
C9 0.062(2) 0.085(3) 0.042(2) 0.007(2) -0.0015(17) -0.0022(19)
C10 0.0437(19) 0.058(2) 0.044(2) -0.0044(17) 0.0026(15) -0.0010(16)
C11 0.063(3) 0.092(3) 0.060(3) 0.015(2) 0.0027(19) 0.006(2)
C12 0.046(2) 0.063(3) 0.048(2) -0.0009(18) -0.0086(16) -0.0009(18)
C13 0.050(2) 0.062(3) 0.042(2) -0.0020(18) -0.0095(15) 0.0040(17)
C14 0.071(3) 0.070(3) 0.049(2) 0.002(2) -0.0030(19) -0.0037(19)
C15 0.0446(19) 0.064(3) 0.048(2) -0.0047(18) -0.0088(15) -0.0014(18)
C16 0.051(2) 0.076(3) 0.048(2) -0.010(2) -0.0048(17) -0.0084(19)
C17 0.062(2) 0.074(3) 0.064(3) 0.000(2) -0.006(2) -0.009(2)
C18 0.075(3) 0.084(3) 0.087(4) 0.008(3) -0.002(2) -0.023(3)
C19 0.064(3) 0.111(4) 0.069(3) -0.010(3) 0.010(2) -0.033(3)
C20 0.061(2) 0.102(4) 0.053(3) -0.019(3) -0.0021(19) -0.012(2)
C21 0.075(3) 0.067(3) 0.052(2) -0.004(2) 0.014(2) -0.003(2)
C22 0.073(3) 0.078(3) 0.052(2) -0.018(2) -0.006(2) -0.004(2)
C23 0.048(2) 0.085(3) 0.054(2) -0.017(2) -0.0049(17) 0.000(2)
C24 0.050(2) 0.067(3) 0.048(2) -0.0084(19) 0.0041(16) -0.0063(18)
C25 0.055(2) 0.084(3) 0.058(2) 0.007(2) -0.0014(18) 0.001(2)
C26 0.055(2) 0.088(3) 0.066(3) 0.008(2) 0.010(2) 0.002(2)
C27 0.0433(19) 0.059(2) 0.049(2) -0.0037(17) 0.0014(15) -0.0069(17)
C28 0.045(2) 0.062(3) 0.054(2) -0.0048(18) -0.0076(17) -0.0051(18)
C29 0.047(2) 0.085(3) 0.072(3) 0.000(2) -0.0087(19) 0.003(2)
C30 0.047(2) 0.061(2) 0.042(2) -0.0024(18) -0.0027(15) -0.0036(17)
C31 0.059(2) 0.091(3) 0.050(2) -0.012(2) 0.0064(17) -0.002(2)
C32 0.050(2) 0.056(2) 0.048(2) -0.0083(17) 0.0035(16) -0.0056(17)
C33 0.0415(19) 0.063(3) 0.051(2) -0.0071(17) 0.0041(15) -0.0095(18)
C34 0.050(2) 0.077(3) 0.054(2) -0.007(2) 0.0087(18) -0.007(2)
C35 0.0411(19) 0.062(2) 0.048(2) -0.0073(17) 0.0018(15) -0.0093(17)
C36 0.042(2) 0.070(3) 0.056(2) -0.0045(18) 0.0043(17) -0.0122(19)
C37 0.044(2) 0.088(3) 0.055(2) 0.002(2) 0.0014(17) -0.005(2)
C38 0.054(2) 0.127(4) 0.053(3) 0.002(3) 0.0039(19) 0.002(2)
C39 0.057(3) 0.122(4) 0.070(3) 0.008(3) -0.013(2) 0.004(3)
C40 0.046(2) 0.094(3) 0.072(3) 0.007(2) -0.007(2) -0.012(2)
C41 0.099(4) 0.082(3) 0.069(3) -0.011(3) 0.001(3) -0.005(3)
C42 0.177(6) 0.129(5) 0.061(3) -0.060(4) -0.002(3) -0.019(3)
C43 0.117(5) 0.124(5) 0.121(5) 0.018(4) 0.016(4) -0.023(4)
N1 0.0427(17) 0.076(2) 0.0501(18) 0.0044(15) -0.0012(13) -0.0040(15)
N2 0.0424(17) 0.063(2) 0.0523(18) 0.0013(15) -0.0014(13) -0.0090(14)
N3 0.0461(17) 0.064(2) 0.0405(17) 0.0002(15) 0.0037(12) 0.0017(14)
N4 0.0459(17) 0.072(2) 0.0462(18) 0.0031(16) -0.0017(13) 0.0045(15)
N5 0.0464(16) 0.069(2) 0.0433(17) 0.0012(15) -0.0023(13) 0.0034(14)
N6 0.078(2) 0.067(2) 0.048(2) -0.0081(19) -0.0084(16) 0.0102(15)
N7 0.0465(17) 0.082(2) 0.0475(19) -0.0003(16) 0.0031(13) -0.0008(16)
N8 0.0475(17) 0.064(2) 0.0500(19) -0.0058(15) 0.0004(14) -0.0064(15)
N9 0.0444(17) 0.070(2) 0.0475(18) -0.0042(15) -0.0061(13) 0.0009(15)
N10 0.0461(17) 0.071(2) 0.0439(17) -0.0053(15) -0.0013(13) 0.0015(14)
N11 0.0433(16) 0.072(2) 0.0419(16) -0.0020(15) 0.0003(13) -0.0008(14)
N12 0.0408(17) 0.088(3) 0.065(2) -0.0022(17) 0.0134(15) -0.0103(18)
N13 0.105(3) 0.092(3) 0.060(2) -0.019(2) 0.004(2) -0.011(2)
O1 0.112(3) 0.133(3) 0.055(2) 0.007(2) -0.0013(17) -0.0048(19)
S1 0.0430(5) 0.0724(7) 0.0417(5) 0.0009(4) 0.0030(4) 0.0005(4)
S2 0.0450(5) 0.0737(7) 0.0425(5) 0.0020(5) -0.0005(4) 0.0007(4)
Br1 0.0541(3) 0.1219(5) 0.1132(4) 0.0158(3) -0.0292(3) -0.0197(3)
Br2 0.1249(5) 0.1113(5) 0.0695(3) 0.0243(4) 0.0413(3) 0.0070(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'
O O 0.0106 0.0060 '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
C6 C1 C2 120.7(3)
C6 C1 Br1 119.6(3)
C2 C1 Br1 119.7(3)
C1 C2 C3 119.1(4)
C1 C2 H2 120.4
C3 C2 H2 120.4
C4 C3 C2 120.4(4)
C4 C3 H3 119.8
C2 C3 H3 119.8
C5 C4 C3 119.7(3)
C5 C4 N1 121.5(3)
C3 C4 N1 118.8(3)
C4 C5 C6 119.1(4)
C4 C5 H5 120.4
C6 C5 H5 120.4
C1 C6 C5 120.8(4)
C1 C6 H6 119.6
C5 C6 H6 119.6
N2 C7 C8 120.3(3)
N2 C7 S1 130.1(3)
C8 C7 S1 109.5(2)
N3 C8 C7 116.5(3)
N3 C8 C9 122.6(3)
C7 C8 C9 120.8(3)
C8 C9 H9A 109.5
C8 C9 H9B 109.5
H9A C9 H9B 109.5
C8 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
N4 C10 N3 121.4(3)
N4 C10 S1 123.9(3)
N3 C10 S1 114.7(2)
C12 C11 H11A 109.5
C12 C11 H11B 109.5
H11A C11 H11B 109.5
C12 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
N5 C12 C13 116.7(3)
N5 C12 C11 123.7(3)
C13 C12 C11 119.6(3)
C14 C13 C12 126.1(3)
C14 C13 C15 105.7(3)
C12 C13 C15 128.2(3)
N6 C14 C13 110.4(3)
N6 C14 H14 124.8
C13 C14 H14 124.8
C17 C15 C16 118.6(3)
C17 C15 C13 134.2(3)
C16 C15 C13 106.9(3)
N6 C16 C20 129.0(4)
N6 C16 C15 107.9(3)
C20 C16 C15 122.9(4)
C18 C17 C15 119.2(4)
C18 C17 H17 120.4
C15 C17 H17 120.4
C17 C18 C19 120.4(4)
C17 C18 H18 119.8
C19 C18 H18 119.8
C20 C19 C18 122.6(4)
C20 C19 H19 118.7
C18 C19 H19 118.7
C19 C20 C16 116.3(4)
C19 C20 H20 121.8
C16 C20 H20 121.8
C26 C21 C22 121.3(4)
C26 C21 Br2 120.2(3)
C22 C21 Br2 118.4(3)
C21 C22 C23 119.6(4)
C21 C22 H22 120.2
C23 C22 H22 120.2
C24 C23 C22 119.9(4)
C24 C23 H23 120.1
C22 C23 H23 120.1
C23 C24 C25 120.0(3)
C23 C24 N7 118.3(3)
C25 C24 N7 121.7(3)
C24 C25 C26 119.7(4)
C24 C25 H25 120.2
C26 C25 H25 120.2
C21 C26 C25 119.3(4)
C21 C26 H26 120.4
C25 C26 H26 120.4
N8 C27 C28 121.0(3)
N8 C27 S2 129.7(3)
C28 C27 S2 109.2(2)
N9 C28 C27 116.2(3)
N9 C28 C29 122.4(3)
C27 C28 C29 121.3(3)
C28 C29 H29A 109.5
C28 C29 H29B 109.5
H29A C29 H29B 109.5
C28 C29 H29C 109.5
H29A C29 H29C 109.5
H29B C29 H29C 109.5
N10 C30 N9 120.3(3)
N10 C30 S2 125.4(3)
N9 C30 S2 114.4(2)
C32 C31 H31A 109.5
C32 C31 H31B 109.5
H31A C31 H31B 109.5
C32 C31 H31C 109.5
H31A C31 H31C 109.5
H31B C31 H31C 109.5
N11 C32 C33 117.2(3)
N11 C32 C31 123.7(3)
C33 C32 C31 119.1(3)
C34 C33 C32 125.2(3)
C34 C33 C35 104.9(3)
C32 C33 C35 130.0(3)
N12 C34 C33 110.9(3)
N12 C34 H34 124.6
C33 C34 H34 124.6
C36 C35 C37 117.9(3)
C36 C35 C33 107.1(3)
C37 C35 C33 135.0(3)
N12 C36 C40 128.8(3)
N12 C36 C35 107.7(3)
C40 C36 C35 123.4(3)
C38 C37 C35 118.4(3)
C38 C37 H37 120.8
C35 C37 H37 120.8
C37 C38 C39 121.8(4)
C37 C38 H38 119.1
C39 C38 H38 119.1
C40 C39 C38 121.6(4)
C40 C39 H39 119.2
C38 C39 H39 119.2
C39 C40 C36 116.9(3)
C39 C40 H40 121.5
C36 C40 H40 121.5
O1 C41 N13 125.2(5)
O1 C41 H41 117.4
N13 C41 H41 117.4
N13 C42 H42A 109.5
N13 C42 H42B 109.5
H42A C42 H42B 109.5
N13 C42 H42C 109.5
H42A C42 H42C 109.5
H42B C42 H42C 109.5
N13 C43 H43A 109.5
N13 C43 H43B 109.5
H43A C43 H43B 109.5
N13 C43 H43C 109.5
H43A C43 H43C 109.5
H43B C43 H43C 109.5
N2 N1 C4 118.9(3)
N2 N1 H1 120.5
C4 N1 H1 120.5
C7 N2 N1 119.9(3)
C8 N3 C10 111.6(3)
C10 N4 N5 110.8(3)
C12 N5 N4 115.3(3)
C14 N6 C16 109.1(3)
C14 N6 H6A 125.5
C16 N6 H6A 125.5
N8 N7 C24 119.9(3)
N8 N7 H7 120.1
C24 N7 H7 120.1
C27 N8 N7 118.7(3)
C28 N9 C30 112.3(3)
C30 N10 N11 112.1(3)
C32 N11 N10 113.7(3)
C34 N12 C36 109.4(3)
C34 N12 H12 125.3
C36 N12 H12 125.3
C41 N13 C43 120.0(4)
C41 N13 C42 121.1(5)
C43 N13 C42 118.9(4)
C7 S1 C10 87.65(16)
C27 S2 C30 87.89(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.365(6)
C1 C2 1.369(6)
C1 Br1 1.901(3)
C2 C3 1.387(5)
C2 H2 0.9300
C3 C4 1.384(5)
C3 H3 0.9300
C4 C5 1.382(5)
C4 N1 1.398(4)
C5 C6 1.382(5)
C5 H5 0.9300
C6 H6 0.9300
C7 N2 1.283(4)
C7 C8 1.461(4)
C7 S1 1.771(3)
C8 N3 1.297(4)
C8 C9 1.484(5)
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
C10 N4 1.284(4)
C10 N3 1.390(4)
C10 S1 1.783(3)
C11 C12 1.510(5)
C11 H11A 0.9600
C11 H11B 0.9600
C11 H11C 0.9600
C12 N5 1.292(4)
C12 C13 1.441(5)
C13 C14 1.379(5)
C13 C15 1.442(5)
C14 N6 1.358(5)
C14 H14 0.9300
C15 C17 1.396(5)
C15 C16 1.405(5)
C16 N6 1.373(5)
C16 C20 1.400(5)
C17 C18 1.382(6)
C17 H17 0.9300
C18 C19 1.397(6)
C18 H18 0.9300
C19 C20 1.367(6)
C19 H19 0.9300
C20 H20 0.9300
C21 C26 1.363(6)
C21 C22 1.370(6)
C21 Br2 1.908(4)
C22 C23 1.380(5)
C22 H22 0.9300
C23 C24 1.378(5)
C23 H23 0.9300
C24 C25 1.382(5)
C24 N7 1.401(4)
C25 C26 1.394(5)
C25 H25 0.9300
C26 H26 0.9300
C27 N8 1.284(4)
C27 C28 1.461(5)
C27 S2 1.771(3)
C28 N9 1.292(4)
C28 C29 1.485(5)
C29 H29A 0.9600
C29 H29B 0.9600
C29 H29C 0.9600
C30 N10 1.290(4)
C30 N9 1.382(4)
C30 S2 1.778(3)
C31 C32 1.501(5)
C31 H31A 0.9600
C31 H31B 0.9600
C31 H31C 0.9600
C32 N11 1.303(4)
C32 C33 1.443(5)
C33 C34 1.387(5)
C33 C35 1.447(5)
C34 N12 1.344(5)
C34 H34 0.9300
C35 C36 1.404(5)
C35 C37 1.406(5)
C36 N12 1.370(5)
C36 C40 1.388(5)
C37 C38 1.378(5)
C37 H37 0.9300
C38 C39 1.389(5)
C38 H38 0.9300
C39 C40 1.363(6)
C39 H39 0.9300
C40 H40 0.9300
C41 O1 1.217(5)
C41 N13 1.321(6)
C41 H41 0.9300
C42 N13 1.458(6)
C42 H42A 0.9600
C42 H42B 0.9600
C42 H42C 0.9600
C43 N13 1.442(6)
C43 H43A 0.9600
C43 H43B 0.9600
C43 H43C 0.9600
N1 N2 1.340(4)
N1 H1 0.8600
N4 N5 1.403(4)
N6 H6A 0.8600
N7 N8 1.341(4)
N7 H7 0.8600
N10 N11 1.401(4)
N12 H12 0.8600
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
N1 H1 O1 . 0.86 2.08 2.782(4) 138.3 yes
N6 H6A N9 2_575 0.86 2.62 3.292(4) 135.5 yes
N6 H6A N10 2_575 0.86 2.42 3.234(4) 158.5 yes
N12 H12 N3 1_755 0.86 2.15 3.011(4) 177.2 yes

_cod_database_fobs_code 1550027