#------------------------------------------------------------------------------
#$Date: 2024-12-07 04:41:06 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312720.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_2312720
loop_
_publ_author_name
'Sukiennik, Jarosław'
'Olczak, Andrzej'
'Gobis, Katarzyna'
'Korona-Głowniak, Izabela'
'Suśniak, Katarzyna'
'Fruziński, Andrzej'
'Szczesio, Małgorzata'
_publ_section_title
;
 Synthesis, structure and biological activity of new picolinohydrazonamide
 derivatives.
;
_journal_coeditor_code           WV3017
_journal_issue                   1
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624011549
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C21 H27 N7 S'
_chemical_formula_moiety         'C21 H27 N7 S'
_chemical_formula_sum            'C21 H27 N7 S'
_chemical_formula_weight         409.55
_chemical_name_systematic
4-(4-Phenylpiperazin-1-yl)-<i>N</i>'-(pyrrolidine-1-carbonothioyl)picolinohydrazonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                95.1570(17)
_cell_angle_beta                 107.466(2)
_cell_angle_gamma                97.8737(18)
_cell_formula_units_Z            4
_cell_length_a                   10.6953(2)
_cell_length_b                   12.8703(3)
_cell_length_c                   15.4917(3)
_cell_measurement_reflns_used    26976
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      78.6950
_cell_measurement_theta_min      3.4930
_cell_volume                     1995.51(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a Pilatus 300K detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35404
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.952
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.747
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.7676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                7584
_reflns_number_total             8228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wv3017sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1995.50(8)
_cod_database_code               2312720
_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   0.377
_shelx_estimated_absorpt_t_max   0.842
_shelx_hkl_file
;
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   0   0  -3 47391.0 1363.29  22
   0   0   3 49489.8 1361.95  39
   0   0  -3 48980.4 1374.16  26
   0   0  -4 1311.62 120.223  14
   0   0  -4 1250.99 77.2605  22
   0   0   4 1232.47 77.2295  39
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   0   0  -5 5383.22 211.866  22
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   0   0  -6 1241.21 145.276  14
   0   0  -6 1259.28 98.6276  26
   0   0  -6 1130.56 90.9125  22
   0   0   6 1254.30 120.021  40
   0   0   7 30969.6 999.629  33
   0   0  -7 31862.0 983.451  36
   0   0  -7 31190.8 1098.60  14
   0   0  -7 31893.4 1000.10  26
   0   0  -7 31448.5 979.427  22
   0   0   7 33644.9 1030.17  40
   0   0  -8 15977.7 553.365  36
   0   0   8 14884.3 572.696  33
   0   0  -8 15231.1 668.120  14
   0   0  -8 16558.9 579.010  26
   0   0  -8 15411.8 552.148  22
   0   0   8 15748.6 570.684  23
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   0   0  -9 3472.38 200.067  36
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   0   0  -9 3607.64 222.159  26
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   0   0  -9 3294.92 208.910  22
   0   0   9 3650.29 235.579  40
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   0   0 -10 252.145 69.3222  36
   0   0 -10 92.9615 67.9108  26
   0   0  10 82.2373 63.4271  23
   0   0  10 220.082 98.5508  19
   0   0 -10 193.046 98.4214  14
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   0   0  11 16727.7 658.821  23
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   0   0 -12 45.5903 80.4647  22
   0   0  12 161.738 82.5219  23
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   0   0 -14 1007.66 165.418  25
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   4  -8  -8 68165.1 2004.53  22
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   4  -7  -6 131461. 3668.86  22
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   4  -7  -1 9477.90 428.618  21
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   6  -3  13 361.625 78.2355  40
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   6  -2 -13 30754.4 1012.25  22
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   6  -2 -11 15156.5 576.468  22
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   7  -8  -9 2932.32 220.510  22
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   8  -8  -5 14763.5 670.879  21
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   8  -8  -4 62355.9 1952.68  21
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   8  -8  -2 19615.0 761.787  21
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   8  -7  -9 9281.65 433.156  22
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   8  -7  -8 11247.0 493.222  22
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   8  -7  -2 29944.5 1040.17  21
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   8  -7   4 1041.07 146.823  40
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   8  -7   5 8708.96 413.738  40
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   8  -7   6 14895.8 579.476  40
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   8  -7   7 3902.65 233.999  40
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   8  -7   8 12994.5 500.701  40
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  -8   6  12 4915.17 413.984  37
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   8  -6 -10 19267.1 714.292  22
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   8  -6  -9 13862.8 588.280  22
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  -8   6   8 27.9903 134.320  37
  -8   6   8 216.147 98.3273   4
  -8   6   8 83.8680 167.827   2
  -8   6   8 269.184 161.460   1
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  -8   6   8 69.0106 105.494  10
   8  -6  -8 82.9374 65.6525  22
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  -8   6   7 1198.89 214.092  37
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   8  -6  -7 1053.53 129.620  22
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   8  -6  -6 865.857 114.378  22
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   8  -6  -5 665.845 97.4047  22
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   8  -6  -4 15876.5 585.730  22
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   8  -6  -3 1571.95 167.888  39
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   8  -6  -3 1458.56 164.867  21
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  -8   6   2 37.5089 198.590   2
  -8   6   2 202.023 121.499   3
  -8   6   2-27.4743 180.268   8
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  -8   6   2 319.895 168.704   7
   8  -6  -2 88.0680 59.4073  21
  -8   6   1 17504.4 801.694   6
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   8  -4   7 6892.18 396.814  40
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   8  -4  10 10155.4 413.867  40
  -8   4 -11 2318.01 179.042  12
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  -8   3  16 738.348 115.442  17
  -8   3  16 687.969 140.568  37
  -8   3  16 753.483 99.4971  16
  -8   3  15 3503.01 261.877  17
  -8   3  15 3572.42 332.509  37
  -8   3  15 3506.28 223.815  16
  -8   3  14 4534.25 415.863  37
  -8   3  14 4628.14 277.835  16
  -8   3  14 5599.72 350.386  17
  -8   3  14 4693.53 241.320   5
  -8   3  13 272.691 163.790  37
  -8   3  13 183.199 111.450   1
  -8   3  13 326.131 103.641  16
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  -8   3  13 316.743 88.2044   5
  -8   3  12 71.4883 133.811  37
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  -8   3  12 25.3560 88.8031  16
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   8  -3 -12 77.5886 66.5596  22
  -8   3  12 143.897 89.7400   5
  -8   3  11 97.9558 106.811  10
  -8   3  11 38.9433 80.0839  16
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  -8   3  11 127.485 142.608   1
  -8   3  11 181.791 97.2359  23
   8  -3 -11 11.1891 67.1983  22
  -8   3  11 103.998 120.155  37
  -8   3  10 6229.65 413.770  17
  -8   3  10 7698.20 558.022  37
  -8   3  10 8484.21 572.540   1
  -8   3  10 6750.73 339.924   4
  -8   3  10 7071.58 464.293  10
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   8  -3 -10 6543.42 344.929  22
  -8   3  10 7917.02 487.053  23
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   8  -3  -8 36.4010 42.7218  20
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  -8   3   8 34.9482 94.1486   5
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  -8   3   7 6381.10 351.710  17
   8  -3  -7 6373.55 325.151  20
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   8  -3  -6 2867.90 217.389  20
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  -8   3   5 205.736 96.3262   3
  -8   3   5 32.6645 83.3380   5
  -8   3   5 87.5349 83.8678   8
  -8   3   5 83.2233 115.908   7
   8  -3  -5 79.4987 71.1647  20
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  -8   3   4 408.275 158.796   1
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  -8   3   3 79.3505 110.504   8
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  -8   3   3 72.0268 82.7970   5
  -8   3   3 68.7535 129.703  41
   8  -3  -3-47.0088 84.4283  39
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   8  -3  -2 15379.3 664.232  39
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  -8   3   1 14752.2 667.544   6
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   8  -3  -1 13114.6 569.657  39
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  -8   3   0 41366.6 1580.45   2
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  -8   3   0 39273.0 1504.78   8
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   8  -3   0 39063.2 1326.05  39
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   8  -3   2 127.649 59.0652  39
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   8  -3   6 1213.25 191.291  40
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   8  -3   7 335.617 136.753  40
   8  -3   8 823.999 151.885  40
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   8  -3   9 19307.6 725.588  40
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   8  -3  10 6011.50 295.926  40
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   8  -2 -12 14845.9 595.854  22
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   8  -2  -8 48763.4 1543.44  20
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   8  -2  -7 15020.2 602.240  20
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   8  -2  -6 1088.85 137.958  20
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   8  -2   3 8021.21 368.359  39
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   8  -2   7 1635.07 208.558  40
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   8  -2   8 1871.20 204.285  40
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   8  -2   9 19053.5 701.950  40
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   8  -2  10 2150.99 166.194  40
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   8  -1 -12 4472.54 266.780  22
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   8  -1 -11 26635.3 922.365  22
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  -8   1  11 25998.4 898.039   4
  -8   1  10 246.864 124.692   5
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  -8   1  10 134.708 79.9113  16
  -8   1  10 159.500 84.3225  15
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  -8   1   9 68390.0 2232.75   5
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   8  -1  -9 68395.6 2078.75  20
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   8  -1  -8 978.892 125.698  20
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   8  -1  -7 5059.67 296.927  20
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   8  -1  -5 191.604 90.4240  20
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   8  -1  -4 8272.51 472.199  39
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   8  -1   1 9148.78 440.120  39
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   8  -1   2 1211.81 135.441  39
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   8  -1   3 206.905 79.6257  39
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   8  -1   4 1840.63 152.917  39
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   8  -1   7 420.465 137.881  40
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   8  -1   8 17943.5 747.011  40
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   8  -1   9 73980.9 2254.91  40
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   8  -1  10 32419.2 1059.28  40
  -8   1 -10 33493.8 1137.58  12
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   8   0 -13 26252.9 915.188  22
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   8   0 -12 5233.37 293.107  22
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   8   0  -9 13556.9 553.595  20
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   8   0  -8 57605.0 1841.24  20
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   8   0  -5 6143.32 364.299  20
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   8   0  -4 824.958 161.797  39
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   8   0  -4 440.318 114.054  20
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   8   0  -3 4265.62 314.777  39
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   8   0  -3 4562.44 337.463  20
   8   0  -2-16.7782 94.9522  39
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   8   0  -1 2311.04 220.269  39
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   8   0   1 147.247 91.9212  39
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   8   0   2 3999.13 265.633  39
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   8   0   3 7186.60 358.539  39
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   8   0   4 1000.70 122.319  39
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   8   0   5 920.379 106.238  39
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  -8   0  -5 1156.11 150.509   7
  -8   0  -5 1149.68 245.044   3
  -8   0  -6 5300.44 442.726  12
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  -8   0  -7 1888.81 273.883  12
   8   0   7 1572.85 201.467  40
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   8   0   8 2018.82 203.194  40
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  -8   0  -9 2875.96 258.888   3
   8   0   9 2512.08 196.481  40
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  -8   0 -10 33.9574 89.8842   3
  -8   0 -11 10827.9 399.142   3
  -8  -1  18 54.6014 50.1974  17
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   8   1 -12 3002.00 212.644  22
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  -8  -1  11 2372.07 282.988  23
  -8  -1  11 2347.51 186.051   4
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  -8  -1  10 26608.6 1016.49  28
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  -8  -1   9 5168.40 390.199   5
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  -8  -1   8 5735.13 407.020  41
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  -8  -1   8 6146.62 389.700  27
  -8  -1   8 5631.54 353.872  28
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  -8  -1   8 5530.09 404.349   5
  -8  -1   7 14955.0 613.061   3
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  -8  -1   7 13722.0 659.458  37
  -8  -1   7 15025.4 665.498  27
  -8  -1   7 14831.9 637.985  28
   8   1  -7 13946.6 600.667  20
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  -8  -1   6 14018.7 600.309   4
  -8  -1   6 13564.3 597.938   3
  -8  -1   6 13007.5 605.972   1
  -8  -1   6 13701.2 552.207  30
  -8  -1   6 13717.4 623.753  27
  -8  -1   6 13589.7 600.026  28
  -8  -1   6 14092.2 732.427  41
   8   1  -6 13555.8 664.026  39
  -8  -1   6 13474.2 662.964   5
   8   1  -6 13752.6 594.797  20
  -8  -1   5 1965.28 214.533   4
  -8  -1   5 1608.18 159.819  30
  -8  -1   5 1817.56 189.414  28
  -8  -1   5 1984.30 277.181  41
   8   1  -5 1425.14 194.443  39
  -8  -1   5 1917.02 226.792   7
  -8  -1   5 2026.80 227.882   5
   8   1  -5 1708.78 185.891  20
  -8  -1   4 3264.77 270.535   4
  -8  -1   4 3146.40 240.263  28
  -8  -1   4 2773.54 217.558  30
  -8  -1   4 2672.64 328.836  41
   8   1  -4 2460.82 247.752  39
  -8  -1   4 2595.60 264.348   7
  -8  -1   4 2552.60 244.358   5
   8   1  -4 3003.69 254.338  20
  -8  -1   3 16646.2 731.069   4
  -8  -1   3 16243.2 661.721  30
  -8  -1   3 17003.4 878.899  41
   8   1  -3 16395.5 729.946  39
  -8  -1   3 16773.7 757.471   7
  -8  -1   3 16376.9 700.867   5
   8   1  -3 17768.5 751.780  20
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   9  -3  -7 15556.2 606.437  20
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  -9   3   4 581.551 149.810   3
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   9   0  -7 5583.82 410.705  39
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 -13   1   1 3325.12 154.406   4
 -13   0  10 2110.89 130.792   5
 -13   0   9 426.663 69.0548   5
 -13   0   8 2962.98 148.259   4
 -13   0   7 76.8160 55.4039   4
 -13   0   6 236.428 65.7421   4
 -13   0   5 4172.19 202.202   4
 -13   0   4 32254.0 987.346   4
 -13   0   3 13303.2 473.145   3
 -13   0   3 18023.8 523.616   4
 -13   0   2 439.147 69.3287   4
 -13  -1   6 762.571 79.5832   4
 -13  -1   5 10600.3 371.297   4
 -13  -1   4 101.495 59.5293   4
 -13  -1   3 350.813 65.4831   4
   0   0   0    0.00    0.00   0
TITL Ka 7_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184  10.695307  12.870253  15.491706  95.1570 107.4664  97.8737
ZERR    9.00   0.000242   0.000265   0.000326   0.0017   0.0020   0.0018
LATT  1
SFAC C H N O
UNIT 99.00 90.00 9.00 9.00
REM  CrysAlisPro recorded range (K): Min=99.6; max=100.2; aver:99.9
TEMP -173
SIZE 0.11 0.25 0.75
TREF
HKLF 4
END
;
_shelx_hkl_checksum              73809
_shelx_res_file
;
TITL
    ka7_auto.res
    created by SHELXL-2018/3 at 10:55:25 on 13-May-2024
REM LIST 4
REM LIST 6
REM #####
CELL 1.54184 10.695307 12.870253 15.491706 95.157 107.4664 97.8737
ZERR 4 0.000242 0.000265 0.000326 0.0017 0.002 0.0018
LATT 1
SFAC C H N S
UNIT 84 108 28 4
EQIV $1 1+X,+Y,+Z
EQIV $2 -1+X,+Y,+Z
EQIV $3 1-X,1-Y,1-Z
EQIV $4 1-X,-Y,1-Z
L.S. 32
PLAN  5
SIZE 0.11 0.252 0.747
TEMP -173
CONF
HTAB N5 S1
HTAB N35 S31
HTAB N4 S31_$3
HTAB N34 S1_$4
HTAB C9 N33_$1
HTAB C9 S31_$3
HTAB C39 S1_$4
HTAB C15 S31_$3
HTAB C45 S1_$4
HTAB C19 N37
HTAB C51 N3_$2
HTAB C50B S1_$2
LIST 4
htab
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\Ka%207_auto.hkl">
REM </olex2.extras>
WGHT    0.048100    0.767600
FVAR       5.17525   0.45472
N1    3    1.149925    0.365429    0.178026    11.00000    0.02193    0.01305 =
         0.01769    0.00318    0.01183    0.00354
N31   3    0.668848    0.146686    0.124673    11.00000    0.02013    0.01292 =
         0.01744    0.00299    0.01137    0.00311
S1    4    0.596731    0.068352    0.642727    11.00000    0.06027    0.01276 =
         0.03784    0.00890    0.03764    0.01177
S31   4    0.172924    0.435928    0.622117    11.00000    0.02635    0.01114 =
         0.02511    0.00468    0.01549    0.00479
C1    1    1.193826    0.408444    0.108894    11.00000    0.01807    0.01736 =
         0.01450    0.00258    0.00700    0.00161
C31   1    0.714271    0.098941    0.056708    11.00000    0.01438    0.01602 =
         0.01656    0.00000    0.00675    0.00018
N2    3    0.996143    0.273968    0.283627    11.00000    0.02156    0.01240 =
         0.01697    0.00215    0.01135    0.00268
N32   3    0.526532    0.233721    0.236301    11.00000    0.02113    0.01194 =
         0.01786    0.00389    0.01183    0.00370
C2    1    1.157133    0.500249    0.074672    11.00000    0.01977    0.01899 =
         0.02252    0.00480    0.01023    0.00445
AFIX  43
H2    2    1.101576    0.537522    0.098825    11.00000   -1.20000
AFIX   0
C32   1    0.766850    0.005334    0.070028    11.00000    0.02231    0.01985 =
         0.01956    0.00398    0.00893    0.00585
AFIX  43
H32   2    0.768095   -0.026238    0.123336    11.00000   -1.20000
AFIX   0
N3    3    0.828134    0.130675    0.467358    11.00000    0.02302    0.01504 =
         0.01797    0.00428    0.01021    0.00427
N33   3    0.387667    0.378554    0.437397    11.00000    0.02036    0.01491 =
         0.01700    0.00213    0.00874    0.00294
C3    1    1.201209    0.537830    0.005363    11.00000    0.02470    0.02026 =
         0.02335    0.00877    0.00892    0.00497
AFIX  43
H3    2    1.174622    0.600079   -0.017630    11.00000   -1.20000
AFIX   0
C34   1    0.816231    0.003323   -0.072120    11.00000    0.02808    0.02730 =
         0.02602   -0.00067    0.01736    0.00605
AFIX  43
H34   2    0.850266   -0.029114   -0.115761    11.00000   -1.20000
AFIX   0
N5    3    0.707092    0.232263    0.561664    11.00000    0.02214    0.01350 =
         0.01785    0.00376    0.01140    0.00560
H5    2    0.709170    0.163673    0.556923    11.00000   -1.50000
N35   3    0.250247    0.270879    0.523296    11.00000    0.01964    0.01220 =
         0.01708    0.00438    0.01019    0.00369
H35   2    0.260977    0.337360    0.523303    11.00000   -1.50000
C35   1    0.765364    0.095756   -0.085863    11.00000    0.02541    0.02438 =
         0.02094    0.00402    0.01365    0.00109
AFIX  43
H35A  2    0.765232    0.127225   -0.139054    11.00000   -1.20000
AFIX   0
N6    3    0.640708    0.275351    0.615752    11.00000    0.02190    0.01508 =
         0.01854    0.00348    0.01246    0.00536
N36   3    0.179523    0.226560    0.576293    11.00000    0.01923    0.01425 =
         0.01697    0.00488    0.01097    0.00352
C33   1    0.817022   -0.041703    0.006403    11.00000    0.02608    0.02240 =
         0.02767    0.00207    0.01249    0.00946
AFIX  43
H33   2    0.852156   -0.105074    0.016502    11.00000   -1.20000
AFIX   0
N4    3    0.769231    0.395052    0.525098    11.00000    0.02788    0.01436 =
         0.02206    0.00418    0.01716    0.00509
H4A   2    0.801579    0.438098    0.494056    11.00000   -1.50000
H4B   2    0.718477    0.418716    0.553513    11.00000   -1.50000
N34   3    0.292639    0.109912    0.475007    11.00000    0.03454    0.01501 =
         0.02888    0.00718    0.02398    0.00743
H34A  2    0.255451    0.086878    0.510515    11.00000   -1.50000
H34B  2    0.342337    0.070646    0.454983    11.00000   -1.50000
C4    1    1.283241    0.485503   -0.030325    11.00000    0.02770    0.02374 =
         0.01787    0.00546    0.01272    0.00151
AFIX  43
H4    2    1.311840    0.510645   -0.078273    11.00000   -1.20000
AFIX   0
C5    1    1.323140    0.395515    0.005134    11.00000    0.02964    0.02328 =
         0.02320    0.00215    0.01629    0.00636
AFIX  43
H5A   2    1.380897    0.359830   -0.018033    11.00000   -1.20000
AFIX   0
C6    1    1.279584    0.357208    0.073974    11.00000    0.02522    0.01809 =
         0.02100    0.00470    0.01205    0.00639
AFIX  43
H6    2    1.308076    0.295811    0.097623    11.00000   -1.20000
AFIX   0
C36   1    0.714276    0.143266   -0.022516    11.00000    0.02127    0.01613 =
         0.02066    0.00298    0.01057    0.00243
AFIX  43
H36   2    0.679036    0.206489   -0.033237    11.00000   -1.20000
AFIX   0
N7    3    0.523880    0.236823    0.712532    11.00000    0.02538    0.01299 =
         0.02242    0.00508    0.01592    0.00424
N37   3    0.068004    0.263294    0.676045    11.00000    0.02211    0.01197 =
         0.01859    0.00335    0.01256    0.00500
C7    1    1.071779    0.258327    0.148692    11.00000    0.02473    0.01419 =
         0.01670    0.00105    0.01061    0.00173
AFIX  23
H7A   2    1.117398    0.214363    0.116381    11.00000   -1.20000
H7B   2    0.983380    0.261706    0.105510    11.00000   -1.20000
AFIX   0
C37   1    0.625900    0.248027    0.111551    11.00000    0.02810    0.01480 =
         0.02009    0.00646    0.01541    0.00666
AFIX  23
H37A  2    0.538809    0.237027    0.062822    11.00000   -1.20000
H37B  2    0.691005    0.294299    0.091805    11.00000   -1.20000
AFIX   0
C8    1    1.054086    0.207437    0.229790    11.00000    0.02302    0.01358 =
         0.01727    0.00147    0.01146    0.00350
AFIX  23
H8A   2    0.995405    0.137592    0.207777    11.00000   -1.20000
H8B   2    1.141566    0.195821    0.268990    11.00000   -1.20000
AFIX   0
C38   1    0.613553    0.301788    0.199375    11.00000    0.02518    0.01231 =
         0.02133    0.00429    0.01434    0.00386
AFIX  23
H38A  2    0.703029    0.321216    0.245449    11.00000   -1.20000
H38B  2    0.577641    0.367846    0.187335    11.00000   -1.20000
AFIX   0
C9    1    1.062421    0.385232    0.306592    11.00000    0.02168    0.01262 =
         0.01848    0.00157    0.01143    0.00295
AFIX  23
H9A   2    1.150523    0.390476    0.353269    11.00000   -1.20000
H9B   2    1.008710    0.427457    0.333046    11.00000   -1.20000
AFIX   0
C39   1    0.557669    0.126183    0.241395    11.00000    0.02727    0.01334 =
         0.02020    0.00480    0.01511    0.00496
AFIX  23
H39A  2    0.486520    0.080780    0.256196    11.00000   -1.20000
H39B  2    0.642284    0.128742    0.290978    11.00000   -1.20000
AFIX   0
C10   1    1.080516    0.430660    0.223108    11.00000    0.02315    0.01354 =
         0.02002    0.00414    0.01224    0.00591
AFIX  23
H10A  2    0.992346    0.434373    0.179790    11.00000   -1.20000
H10B  2    1.132054    0.503487    0.241834    11.00000   -1.20000
AFIX   0
C40   1    0.569935    0.078425    0.151837    11.00000    0.02427    0.01251 =
         0.02117    0.00206    0.01424    0.00108
AFIX  23
H40A  2    0.596284    0.008021    0.158396    11.00000   -1.20000
H40B  2    0.482496    0.068531    0.103591    11.00000   -1.20000
AFIX   0
C11   1    0.946590    0.227980    0.346578    11.00000    0.01581    0.01711 =
         0.01424    0.00253    0.00575    0.00294
C41   1    0.485571    0.280665    0.304909    11.00000    0.01552    0.01544 =
         0.01435    0.00308    0.00586    0.00308
C12   1    0.941854    0.120038    0.354982    11.00000    0.02442    0.01630 =
         0.01854    0.00263    0.01131    0.00621
AFIX  43
H12   2    0.978254    0.076530    0.319375    11.00000   -1.20000
AFIX   0
C42   1    0.498840    0.390956    0.323834    11.00000    0.02082    0.01494 =
         0.01819    0.00340    0.01009    0.00157
AFIX  43
H42   2    0.542066    0.435808    0.292123    11.00000   -1.20000
AFIX   0
C13   1    0.883751    0.077295    0.415543    11.00000    0.02726    0.01382 =
         0.02199    0.00471    0.01212    0.00583
AFIX  43
H13   2    0.883603    0.004236    0.420460    11.00000   -1.20000
AFIX   0
C43   1    0.448872    0.434279    0.388750    11.00000    0.02271    0.01300 =
         0.02034    0.00274    0.00993    0.00206
AFIX  43
H43   2    0.458906    0.509262    0.399457    11.00000   -1.20000
AFIX   0
C14   1    0.834774    0.235071    0.460544    11.00000    0.01623    0.01578 =
         0.01412    0.00273    0.00517    0.00349
C44   1    0.377855    0.272661    0.421415    11.00000    0.01557    0.01489 =
         0.01481    0.00434    0.00619    0.00336
C15   1    0.893424    0.286853    0.404360    11.00000    0.01822    0.01302 =
         0.01561    0.00290    0.00661    0.00345
AFIX  43
H15   2    0.897948    0.361114    0.404575    11.00000   -1.20000
AFIX   0
C45   1    0.424494    0.220624    0.358327    11.00000    0.01965    0.01246 =
         0.01750    0.00344    0.00886    0.00337
AFIX  43
H45   2    0.415657    0.145621    0.350949    11.00000   -1.20000
AFIX   0
C16   1    0.768756    0.290932    0.517495    11.00000    0.01679    0.01564 =
         0.01408    0.00334    0.00528    0.00263
C46   1    0.306173    0.214319    0.476285    11.00000    0.01738    0.01569 =
         0.01541    0.00360    0.00694    0.00441
C17   1    0.587828    0.201078    0.656028    11.00000    0.02024    0.01403 =
         0.01658    0.00320    0.00838    0.00399
C47   1    0.138803    0.300426    0.622465    11.00000    0.01640    0.01374 =
         0.01525    0.00393    0.00639    0.00363
C18   1    0.453330    0.168377    0.759338    11.00000    0.02314    0.01667 =
         0.02017    0.00608    0.01299    0.00303
AFIX  23
H18A  2    0.514988    0.130502    0.801125    11.00000   -1.20000
H18B  2    0.381362    0.115768    0.714906    11.00000   -1.20000
AFIX   0
C48   1    0.025018    0.330804    0.738967    11.00000    0.02441    0.02007 =
         0.02074   -0.00023    0.01292    0.00631
H48A  2    0.100780    0.386114    0.776394    11.00000   -1.50000
H48B  2   -0.047869    0.361533    0.704320    11.00000   -1.50000
C19   1    0.396487    0.244374    0.812506    11.00000    0.02756    0.02383 =
         0.02308    0.00466    0.01529    0.00584
AFIX  23
H19A  2    0.302656    0.246709    0.778387    11.00000   -1.20000
H19B  2    0.401127    0.222793    0.872986    11.00000   -1.20000
AFIX   0
C20   1    0.483987    0.351308    0.822929    11.00000    0.03454    0.02160 =
         0.02507   -0.00154    0.01806    0.00078
AFIX  23
H20A  2    0.565136    0.359789    0.876546    11.00000   -1.20000
H20B  2    0.435150    0.409906    0.829850    11.00000   -1.20000
AFIX   0
C21   1    0.518854    0.348833    0.734450    11.00000    0.02258    0.01311 =
         0.02122    0.00158    0.01135    0.00331
AFIX  23
H21A  2    0.449662    0.372622    0.685688    11.00000   -1.20000
H21B  2    0.605899    0.393825    0.743657    11.00000   -1.20000
AFIX   0
C51   1    0.043523    0.151136    0.687370    11.00000    0.02291    0.01397 =
         0.02151    0.00748    0.01197    0.00480
H51A  2    0.124952    0.120891    0.698180    11.00000   -1.50000
H51B  2   -0.022625    0.111688    0.632476    11.00000   -1.50000
PART 1
C49A  1   -0.045337    0.259605    0.784347   -21.00000    0.02727    0.02193 =
         0.01993    0.00768    0.01341    0.01131
AFIX  23
H49A  2   -0.141773    0.242523    0.750415   -21.00000   -1.20000
H49B  2   -0.032479    0.290933    0.847798   -21.00000   -1.20000
AFIX   0
C50A  1    0.020498    0.161462    0.782549   -21.00000    0.03083    0.02075 =
         0.02100    0.01022    0.01640    0.00881
AFIX  23
H50A  2   -0.038474    0.097870    0.788216   -21.00000   -1.20000
H50B  2    0.105949    0.171220    0.832746   -21.00000   -1.20000
AFIX   0
PART 2
C49B  1    0.011352    0.251224    0.811298    21.00000    0.03542    0.02237 =
         0.02130    0.00624    0.01785    0.00536
AFIX  23
H49C  2    0.097795    0.254608    0.859301    21.00000   -1.20000
H49D  2   -0.055225    0.268349    0.840570    21.00000   -1.20000
AFIX   0
C50B  1   -0.033947    0.142541    0.753786    21.00000    0.02868    0.01831 =
         0.02300    0.00507    0.01557    0.00505
AFIX  23
H50C  2   -0.010914    0.085603    0.791557    21.00000   -1.20000
H50D  2   -0.131027    0.129188    0.721799    21.00000   -1.20000
AFIX   0
HKLF 4
REM
REM wR2 = 0.0916, GooF = S = 1.037, Restrained GooF = 1.037 for all data
REM R1 = 0.0336 for 7584 Fo > 4sig(Fo) and 0.0362 for all 8228 data
REM 572 parameters refined using 0 restraints
END
WGHT      0.0481      0.7675
REM Instructions for potential hydrogen bonds
HTAB N5 S1
HTAB N35 S31
HTAB N4 S31_$3
HTAB N34 S1_$4
HTAB C9 N33_$1
HTAB C9 S31_$3
HTAB C39 S1_$4
HTAB C15 S31_$3
HTAB C45 S1_$4
HTAB C19 N37
HTAB C51 N3_$2
HTAB C50B S1_$2
REM Highest difference peak  0.282,  deepest hole -0.320,  1-sigma level  0.044
Q1    1   0.4111  0.3665  0.7899  11.00000  0.05    0.28
Q2    1   0.5678  0.1040  0.1943  11.00000  0.05    0.28
Q3    1   0.3339  0.2429  0.4460  11.00000  0.05    0.28
Q4    1   0.0639  0.2092  0.6808  11.00000  0.05    0.27
Q5    1   0.4704  0.2626  0.8586  11.00000  0.05    0.27
;
_shelx_res_checksum              32023
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 1.14993(10) 0.36543(8) 0.17803(7) 0.0162(2) Uani d 1 . .
N N31 0.66885(10) 0.14669(8) 0.12467(7) 0.0155(2) Uani d 1 . .
S S1 0.59673(4) 0.06835(2) 0.64273(3) 0.03108(10) Uani d 1 . .
S S31 0.17292(3) 0.43593(2) 0.62212(2) 0.01892(8) Uani d 1 . .
C C1 1.19383(12) 0.40844(10) 0.10889(8) 0.0163(2) Uani d 1 . .
C C31 0.71427(11) 0.09894(9) 0.05671(8) 0.0156(2) Uani d 1 . .
N N2 0.99614(10) 0.27397(8) 0.28363(7) 0.0158(2) Uani d 1 . .
N N32 0.52653(10) 0.23372(8) 0.23630(7) 0.0155(2) Uani d 1 . .
C C2 1.15713(12) 0.50025(10) 0.07467(9) 0.0194(2) Uani d 1 . .
H H2 1.101576 0.537522 0.098825 0.023 Uiso calc 1 . .
C C32 0.76685(12) 0.00533(10) 0.07003(9) 0.0198(3) Uani d 1 . .
H H32 0.768095 -0.026238 0.123336 0.024 Uiso calc 1 . .
N N3 0.82813(10) 0.13067(8) 0.46736(7) 0.0176(2) Uani d 1 . .
N N33 0.38767(10) 0.37855(8) 0.43740(7) 0.0168(2) Uani d 1 . .
C C3 1.20121(13) 0.53783(10) 0.00536(9) 0.0220(3) Uani d 1 . .
H H3 1.174622 0.600079 -0.017630 0.026 Uiso calc 1 . .
C C34 0.81623(14) 0.00332(11) -0.07212(9) 0.0253(3) Uani d 1 . .
H H34 0.850266 -0.029114 -0.115761 0.030 Uiso calc 1 . .
N N5 0.70709(10) 0.23226(8) 0.56166(7) 0.0163(2) Uani d 1 . .
H H5 0.7092(16) 0.1637(13) 0.5569(11) 0.025 Uiso d 1 . .
N N35 0.25025(10) 0.27088(8) 0.52330(7) 0.0151(2) Uani d 1 . .
H H35 0.2610(15) 0.3374(13) 0.5233(11) 0.023 Uiso d 1 . .
C C35 0.76536(13) 0.09576(11) -0.08586(9) 0.0224(3) Uani d 1 . .
H H35A 0.765232 0.127225 -0.139054 0.027 Uiso calc 1 . .
N N6 0.64071(10) 0.27535(8) 0.61575(7) 0.0169(2) Uani d 1 . .
N N36 0.17952(10) 0.22656(8) 0.57629(7) 0.0154(2) Uani d 1 . .
C C33 0.81702(13) -0.04170(11) 0.00640(9) 0.0241(3) Uani d 1 . .
H H33 0.852156 -0.105074 0.016502 0.029 Uiso calc 1 . .
N N4 0.76923(11) 0.39505(8) 0.52510(8) 0.0191(2) Uani d 1 . .
H H4A 0.8016(16) 0.4381(13) 0.4941(11) 0.029 Uiso d 1 . .
H H4B 0.7185(17) 0.4187(13) 0.5535(12) 0.029 Uiso d 1 . .
N N34 0.29264(12) 0.10991(9) 0.47501(8) 0.0224(2) Uani d 1 . .
H H34A 0.2555(18) 0.0869(14) 0.5105(12) 0.034 Uiso d 1 . .
H H34B 0.3423(18) 0.0706(14) 0.4550(12) 0.034 Uiso d 1 . .
C C4 1.28324(13) 0.48550(10) -0.03033(9) 0.0220(3) Uani d 1 . .
H H4 1.311840 0.510645 -0.078273 0.026 Uiso calc 1 . .
C C5 1.32314(14) 0.39551(11) 0.00513(9) 0.0235(3) Uani d 1 . .
H H5A 1.380897 0.359830 -0.018033 0.028 Uiso calc 1 . .
C C6 1.27958(13) 0.35721(10) 0.07397(9) 0.0200(3) Uani d 1 . .
H H6 1.308076 0.295811 0.097623 0.024 Uiso calc 1 . .
C C36 0.71428(12) 0.14327(10) -0.02252(8) 0.0185(2) Uani d 1 . .
H H36 0.679036 0.206489 -0.033237 0.022 Uiso calc 1 . .
N N7 0.52388(11) 0.23682(8) 0.71253(7) 0.0181(2) Uani d 1 . .
N N37 0.06800(10) 0.26329(8) 0.67605(7) 0.0159(2) Uani d 1 . .
C C7 1.07178(13) 0.25833(9) 0.14869(8) 0.0179(2) Uani d 1 . .
H H7A 1.117398 0.214363 0.116381 0.021 Uiso calc 1 . .
H H7B 0.983380 0.261706 0.105510 0.021 Uiso calc 1 . .
C C37 0.62590(13) 0.24803(9) 0.11155(8) 0.0187(3) Uani d 1 . .
H H37A 0.538809 0.237027 0.062822 0.022 Uiso calc 1 . .
H H37B 0.691005 0.294299 0.091805 0.022 Uiso calc 1 . .
C C8 1.05409(12) 0.20744(9) 0.22979(8) 0.0168(2) Uani d 1 . .
H H8A 0.995405 0.137592 0.207777 0.020 Uiso calc 1 . .
H H8B 1.141566 0.195821 0.268990 0.020 Uiso calc 1 . .
C C38 0.61355(13) 0.30179(9) 0.19938(8) 0.0178(2) Uani d 1 . .
H H38A 0.703029 0.321216 0.245449 0.021 Uiso calc 1 . .
H H38B 0.577641 0.367846 0.187335 0.021 Uiso calc 1 . .
C C9 1.06242(12) 0.38523(9) 0.30659(8) 0.0165(2) Uani d 1 . .
H H9A 1.150523 0.390476 0.353269 0.020 Uiso calc 1 . .
H H9B 1.008710 0.427457 0.333046 0.020 Uiso calc 1 . .
C C39 0.55767(13) 0.12618(9) 0.24139(8) 0.0183(2) Uani d 1 . .
H H39A 0.486520 0.080780 0.256196 0.022 Uiso calc 1 . .
H H39B 0.642284 0.128742 0.290978 0.022 Uiso calc 1 . .
C C10 1.08052(13) 0.43066(9) 0.22311(8) 0.0173(2) Uani d 1 . .
H H10A 0.992346 0.434373 0.179790 0.021 Uiso calc 1 . .
H H10B 1.132054 0.503487 0.241834 0.021 Uiso calc 1 . .
C C40 0.56994(13) 0.07842(9) 0.15184(8) 0.0180(2) Uani d 1 . .
H H40A 0.596284 0.008021 0.158396 0.022 Uiso calc 1 . .
H H40B 0.482496 0.068531 0.103591 0.022 Uiso calc 1 . .
C C11 0.94659(12) 0.22798(9) 0.34658(8) 0.0155(2) Uani d 1 . .
C C41 0.48557(11) 0.28067(9) 0.30491(8) 0.0147(2) Uani d 1 . .
C C12 0.94185(13) 0.12004(10) 0.35498(8) 0.0185(2) Uani d 1 . .
H H12 0.978254 0.076530 0.319375 0.022 Uiso calc 1 . .
C C42 0.49884(12) 0.39096(9) 0.32383(8) 0.0172(2) Uani d 1 . .
H H42 0.542066 0.435808 0.292123 0.021 Uiso calc 1 . .
C C13 0.88375(13) 0.07730(10) 0.41554(9) 0.0197(3) Uani d 1 . .
H H13 0.883603 0.004236 0.420460 0.024 Uiso calc 1 . .
C C43 0.44887(12) 0.43428(10) 0.38875(8) 0.0181(2) Uani d 1 . .
H H43 0.458906 0.509262 0.399457 0.022 Uiso calc 1 . .
C C14 0.83477(12) 0.23507(9) 0.46054(8) 0.0152(2) Uani d 1 . .
C C44 0.37786(11) 0.27266(9) 0.42142(8) 0.0146(2) Uani d 1 . .
C C15 0.89342(12) 0.28685(9) 0.40436(8) 0.0152(2) Uani d 1 . .
H H15 0.897948 0.361114 0.404575 0.018 Uiso calc 1 . .
C C45 0.42449(12) 0.22062(9) 0.35833(8) 0.0157(2) Uani d 1 . .
H H45 0.415657 0.145621 0.350949 0.019 Uiso calc 1 . .
C C16 0.76876(12) 0.29093(9) 0.51749(8) 0.0154(2) Uani d 1 . .
C C46 0.30617(12) 0.21432(9) 0.47628(8) 0.0155(2) Uani d 1 . .
C C17 0.58783(12) 0.20108(9) 0.65603(8) 0.0162(2) Uani d 1 . .
C C47 0.13880(11) 0.30043(9) 0.62247(8) 0.0146(2) Uani d 1 . .
C C18 0.45333(13) 0.16838(10) 0.75934(8) 0.0184(2) Uani d 1 . .
H H18A 0.514988 0.130502 0.801125 0.022 Uiso calc 1 . .
H H18B 0.381362 0.115768 0.714906 0.022 Uiso calc 1 . .
C C48 0.02502(14) 0.33080(10) 0.73897(9) 0.0204(3) Uani d 1 . .
H H48A 0.1008(17) 0.3861(13) 0.7764(11) 0.031 Uiso d 1 . .
H H48B -0.0479(17) 0.3615(13) 0.7043(11) 0.031 Uiso d 1 . .
C C19 0.39649(14) 0.24437(10) 0.81251(9) 0.0230(3) Uani d 1 . .
H H19A 0.302656 0.246709 0.778387 0.028 Uiso calc 1 . .
H H19B 0.401127 0.222793 0.872986 0.028 Uiso calc 1 . .
C C20 0.48399(15) 0.35131(11) 0.82293(9) 0.0258(3) Uani d 1 . .
H H20A 0.565136 0.359789 0.876546 0.031 Uiso calc 1 . .
H H20B 0.435150 0.409906 0.829850 0.031 Uiso calc 1 . .
C C21 0.51885(13) 0.34883(9) 0.73445(8) 0.0180(2) Uani d 1 . .
H H21A 0.449662 0.372622 0.685688 0.022 Uiso calc 1 . .
H H21B 0.605899 0.393825 0.743657 0.022 Uiso calc 1 . .
C C51 0.04352(13) 0.15114(10) 0.68737(9) 0.0179(2) Uani d 1 . .
H H51A 0.1250(16) 0.1209(13) 0.6982(11) 0.027 Uiso d 1 . .
H H51B -0.0226(16) 0.1117(13) 0.6325(11) 0.027 Uiso d 1 . .
C C49A -0.0453(5) 0.2596(3) 0.7843(3) 0.0207(8) Uani d 0.545(9) A 1
H H49A -0.141773 0.242523 0.750415 0.025 Uiso calc 0.545(9) A 1
H H49B -0.032479 0.290933 0.847798 0.025 Uiso calc 0.545(9) A 1
C C50A 0.0205(6) 0.1615(3) 0.7825(3) 0.0214(9) Uani d 0.545(9) A 1
H H50A -0.038474 0.097870 0.788216 0.026 Uiso calc 0.545(9) A 1
H H50B 0.105949 0.171220 0.832746 0.026 Uiso calc 0.545(9) A 1
C C49B 0.0114(7) 0.2512(3) 0.8113(4) 0.0241(11) Uani d 0.455(9) A 2
H H49C 0.097795 0.254608 0.859301 0.029 Uiso calc 0.455(9) A 2
H H49D -0.055225 0.268349 0.840570 0.029 Uiso calc 0.455(9) A 2
C C50B -0.0339(6) 0.1425(4) 0.7538(4) 0.0214(10) Uani d 0.455(9) A 2
H H50C -0.010914 0.085603 0.791557 0.026 Uiso calc 0.455(9) A 2
H H50D -0.131027 0.129188 0.721799 0.026 Uiso calc 0.455(9) A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0219(5) 0.0131(5) 0.0177(5) 0.0035(4) 0.0118(4) 0.0032(4)
N31 0.0201(5) 0.0129(5) 0.0174(5) 0.0031(4) 0.0114(4) 0.0030(4)
S1 0.0603(2) 0.01276(15) 0.0378(2) 0.01177(15) 0.03764(18) 0.00890(13)
S31 0.02635(16) 0.01114(14) 0.02511(16) 0.00479(11) 0.01549(13) 0.00468(11)
C1 0.0181(6) 0.0174(6) 0.0145(5) 0.0016(5) 0.0070(5) 0.0026(4)
C31 0.0144(5) 0.0160(6) 0.0166(6) 0.0002(4) 0.0068(4) 0.0000(4)
N2 0.0216(5) 0.0124(5) 0.0170(5) 0.0027(4) 0.0114(4) 0.0021(4)
N32 0.0211(5) 0.0119(5) 0.0179(5) 0.0037(4) 0.0118(4) 0.0039(4)
C2 0.0198(6) 0.0190(6) 0.0225(6) 0.0045(5) 0.0102(5) 0.0048(5)
C32 0.0223(6) 0.0199(6) 0.0196(6) 0.0059(5) 0.0089(5) 0.0040(5)
N3 0.0230(5) 0.0150(5) 0.0180(5) 0.0043(4) 0.0102(4) 0.0043(4)
N33 0.0204(5) 0.0149(5) 0.0170(5) 0.0029(4) 0.0087(4) 0.0021(4)
C3 0.0247(6) 0.0203(6) 0.0234(6) 0.0050(5) 0.0089(5) 0.0088(5)
C34 0.0281(7) 0.0273(7) 0.0260(7) 0.0060(6) 0.0174(6) -0.0007(5)
N5 0.0221(5) 0.0135(5) 0.0179(5) 0.0056(4) 0.0114(4) 0.0038(4)
N35 0.0196(5) 0.0122(5) 0.0171(5) 0.0037(4) 0.0102(4) 0.0044(4)
C35 0.0254(6) 0.0244(7) 0.0209(6) 0.0011(5) 0.0137(5) 0.0040(5)
N6 0.0219(5) 0.0151(5) 0.0185(5) 0.0054(4) 0.0125(4) 0.0035(4)
N36 0.0192(5) 0.0143(5) 0.0170(5) 0.0035(4) 0.0110(4) 0.0049(4)
C33 0.0261(7) 0.0224(6) 0.0277(7) 0.0095(5) 0.0125(6) 0.0021(5)
N4 0.0279(6) 0.0144(5) 0.0221(5) 0.0051(4) 0.0172(5) 0.0042(4)
N34 0.0345(6) 0.0150(5) 0.0289(6) 0.0074(5) 0.0240(5) 0.0072(4)
C4 0.0277(7) 0.0237(6) 0.0179(6) 0.0015(5) 0.0127(5) 0.0055(5)
C5 0.0296(7) 0.0233(7) 0.0232(7) 0.0064(5) 0.0163(5) 0.0022(5)
C6 0.0252(6) 0.0181(6) 0.0210(6) 0.0064(5) 0.0121(5) 0.0047(5)
C36 0.0213(6) 0.0161(6) 0.0207(6) 0.0024(5) 0.0106(5) 0.0030(5)
N7 0.0254(5) 0.0130(5) 0.0224(5) 0.0042(4) 0.0159(4) 0.0051(4)
N37 0.0221(5) 0.0120(5) 0.0186(5) 0.0050(4) 0.0126(4) 0.0034(4)
C7 0.0247(6) 0.0142(6) 0.0167(6) 0.0017(5) 0.0106(5) 0.0010(4)
C37 0.0281(6) 0.0148(6) 0.0201(6) 0.0067(5) 0.0154(5) 0.0065(5)
C8 0.0230(6) 0.0136(5) 0.0173(6) 0.0035(5) 0.0115(5) 0.0015(4)
C38 0.0252(6) 0.0123(5) 0.0213(6) 0.0039(5) 0.0143(5) 0.0043(4)
C9 0.0217(6) 0.0126(5) 0.0185(6) 0.0029(5) 0.0114(5) 0.0016(4)
C39 0.0273(6) 0.0133(6) 0.0202(6) 0.0050(5) 0.0151(5) 0.0048(4)
C10 0.0232(6) 0.0135(6) 0.0200(6) 0.0059(5) 0.0122(5) 0.0041(4)
C40 0.0243(6) 0.0125(5) 0.0212(6) 0.0011(5) 0.0142(5) 0.0021(4)
C11 0.0158(5) 0.0171(6) 0.0142(5) 0.0029(4) 0.0058(4) 0.0025(4)
C41 0.0155(5) 0.0154(6) 0.0144(5) 0.0031(4) 0.0059(4) 0.0031(4)
C12 0.0244(6) 0.0163(6) 0.0185(6) 0.0062(5) 0.0113(5) 0.0026(5)
C42 0.0208(6) 0.0149(6) 0.0182(6) 0.0016(5) 0.0101(5) 0.0034(4)
C13 0.0273(6) 0.0138(6) 0.0220(6) 0.0058(5) 0.0121(5) 0.0047(5)
C43 0.0227(6) 0.0130(5) 0.0203(6) 0.0021(5) 0.0099(5) 0.0027(4)
C14 0.0162(6) 0.0158(6) 0.0141(5) 0.0035(4) 0.0052(4) 0.0027(4)
C44 0.0156(5) 0.0149(5) 0.0148(5) 0.0034(4) 0.0062(4) 0.0043(4)
C15 0.0182(6) 0.0130(5) 0.0156(5) 0.0034(4) 0.0066(5) 0.0029(4)
C45 0.0197(6) 0.0125(5) 0.0175(6) 0.0034(4) 0.0089(5) 0.0034(4)
C16 0.0168(6) 0.0156(6) 0.0141(5) 0.0026(4) 0.0053(4) 0.0033(4)
C46 0.0174(6) 0.0157(6) 0.0154(5) 0.0044(4) 0.0069(5) 0.0036(4)
C17 0.0202(6) 0.0140(6) 0.0166(6) 0.0040(5) 0.0084(5) 0.0032(4)
C47 0.0164(5) 0.0137(5) 0.0153(5) 0.0036(4) 0.0064(4) 0.0039(4)
C18 0.0231(6) 0.0167(6) 0.0202(6) 0.0030(5) 0.0130(5) 0.0061(5)
C48 0.0244(6) 0.0201(6) 0.0207(6) 0.0063(5) 0.0129(5) -0.0002(5)
C19 0.0276(7) 0.0238(7) 0.0231(6) 0.0058(5) 0.0153(5) 0.0047(5)
C20 0.0345(7) 0.0216(7) 0.0251(7) 0.0008(6) 0.0181(6) -0.0015(5)
C21 0.0226(6) 0.0131(6) 0.0212(6) 0.0033(5) 0.0113(5) 0.0016(4)
C51 0.0229(6) 0.0140(6) 0.0215(6) 0.0048(5) 0.0120(5) 0.0075(5)
C49A 0.0273(19) 0.0219(13) 0.0199(17) 0.0113(13) 0.0134(15) 0.0077(11)
C50A 0.031(2) 0.0207(17) 0.0210(19) 0.0088(16) 0.0164(16) 0.0102(14)
C49B 0.035(3) 0.0224(17) 0.021(2) 0.0054(18) 0.0178(19) 0.0062(14)
C50B 0.029(2) 0.0183(18) 0.023(2) 0.0051(18) 0.0156(19) 0.0051(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1171
0 1 0 0.1171
-5 -3 3 0.2861
5 3 -3 0.2861
-5 3 2 0.3784
0 0 1 0.0549
0 0 -1 0.0549
5 -3 -3 0.3427
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C7 . . 113.58(9) ?
C1 N1 C10 . . 116.47(10) ?
C10 N1 C7 . . 109.24(9) ?
C31 N31 C37 . . 117.26(9) ?
C31 N31 C40 . . 115.88(9) ?
C37 N31 C40 . . 108.74(9) ?
C2 C1 N1 . . 123.09(11) ?
C2 C1 C6 . . 118.30(11) ?
C6 C1 N1 . . 118.60(11) ?
C32 C31 N31 . . 119.25(11) ?
C36 C31 N31 . . 122.75(11) ?
C36 C31 C32 . . 117.95(11) ?
C8 N2 C9 . . 114.05(9) ?
C11 N2 C8 . . 117.39(10) ?
C11 N2 C9 . . 118.61(10) ?
C38 N32 C39 . . 113.33(9) ?
C41 N32 C38 . . 117.41(9) ?
C41 N32 C39 . . 118.62(9) ?
C1 C2 H2 . . 119.7 ?
C3 C2 C1 . . 120.64(12) ?
C3 C2 H2 . . 119.7 ?
C31 C32 H32 . . 119.5 ?
C33 C32 C31 . . 120.91(12) ?
C33 C32 H32 . . 119.5 ?
C13 N3 C14 . . 115.46(10) ?
C43 N33 C44 . . 115.71(10) ?
C2 C3 H3 . . 119.6 ?
C4 C3 C2 . . 120.76(12) ?
C4 C3 H3 . . 119.6 ?
C35 C34 H34 . . 120.4 ?
C35 C34 C33 . . 119.24(12) ?
C33 C34 H34 . . 120.4 ?
N6 N5 H5 . . 119.9(10) ?
C16 N5 H5 . . 118.8(10) ?
C16 N5 N6 . . 121.35(10) ?
N36 N35 H35 . . 119.0(11) ?
C46 N35 H35 . . 118.7(11) ?
C46 N35 N36 . . 122.16(10) ?
C34 C35 H35A . . 119.7 ?
C34 C35 C36 . . 120.68(12) ?
C36 C35 H35A . . 119.7 ?
C17 N6 N5 . . 110.99(10) ?
C47 N36 N35 . . 111.46(9) ?
C32 C33 C34 . . 120.45(12) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
H4A N4 H4B . . 116.7(15) ?
C16 N4 H4A . . 125.0(11) ?
C16 N4 H4B . . 116.8(11) ?
H34A N34 H34B . . 118.5(17) ?
C46 N34 H34A . . 114.5(12) ?
C46 N34 H34B . . 123.5(11) ?
C3 C4 H4 . . 120.5 ?
C3 C4 C5 . . 118.93(11) ?
C5 C4 H4 . . 120.5 ?
C4 C5 H5A . . 119.6 ?
C6 C5 C4 . . 120.80(12) ?
C6 C5 H5A . . 119.6 ?
C1 C6 H6 . . 119.7 ?
C5 C6 C1 . . 120.53(12) ?
C5 C6 H6 . . 119.7 ?
C31 C36 H36 . . 119.6 ?
C35 C36 C31 . . 120.77(12) ?
C35 C36 H36 . . 119.6 ?
C17 N7 C18 . . 123.85(10) ?
C17 N7 C21 . . 123.60(10) ?
C18 N7 C21 . . 112.54(9) ?
C47 N37 C48 . . 124.17(10) ?
C47 N37 C51 . . 123.11(10) ?
C48 N37 C51 . . 112.13(9) ?
N1 C7 H7A . . 109.4 ?
N1 C7 H7B . . 109.4 ?
N1 C7 C8 . . 111.03(10) ?
H7A C7 H7B . . 108.0 ?
C8 C7 H7A . . 109.4 ?
C8 C7 H7B . . 109.4 ?
N31 C37 H37A . . 109.5 ?
N31 C37 H37B . . 109.5 ?
N31 C37 C38 . . 110.86(10) ?
H37A C37 H37B . . 108.1 ?
C38 C37 H37A . . 109.5 ?
C38 C37 H37B . . 109.5 ?
N2 C8 C7 . . 111.26(10) ?
N2 C8 H8A . . 109.4 ?
N2 C8 H8B . . 109.4 ?
C7 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
N32 C38 C37 . . 112.20(10) ?
N32 C38 H38A . . 109.2 ?
N32 C38 H38B . . 109.2 ?
C37 C38 H38A . . 109.2 ?
C37 C38 H38B . . 109.2 ?
H38A C38 H38B . . 107.9 ?
N2 C9 H9A . . 109.3 ?
N2 C9 H9B . . 109.3 ?
N2 C9 C10 . . 111.61(10) ?
H9A C9 H9B . . 108.0 ?
C10 C9 H9A . . 109.3 ?
C10 C9 H9B . . 109.3 ?
N32 C39 H39A . . 109.4 ?
N32 C39 H39B . . 109.4 ?
N32 C39 C40 . . 111.17(10) ?
H39A C39 H39B . . 108.0 ?
C40 C39 H39A . . 109.4 ?
C40 C39 H39B . . 109.4 ?
N1 C10 C9 . . 110.84(10) ?
N1 C10 H10A . . 109.5 ?
N1 C10 H10B . . 109.5 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
N31 C40 C39 . . 111.09(10) ?
N31 C40 H40A . . 109.4 ?
N31 C40 H40B . . 109.4 ?
C39 C40 H40A . . 109.4 ?
C39 C40 H40B . . 109.4 ?
H40A C40 H40B . . 108.0 ?
N2 C11 C12 . . 122.29(11) ?
N2 C11 C15 . . 121.62(11) ?
C12 C11 C15 . . 116.07(10) ?
N32 C41 C42 . . 121.72(10) ?
N32 C41 C45 . . 122.37(10) ?
C42 C41 C45 . . 115.89(10) ?
C11 C12 H12 . . 120.2 ?
C13 C12 C11 . . 119.55(11) ?
C13 C12 H12 . . 120.2 ?
C41 C42 H42 . . 120.1 ?
C43 C42 C41 . . 119.85(11) ?
C43 C42 H42 . . 120.1 ?
N3 C13 C12 . . 125.03(11) ?
N3 C13 H13 . . 117.5 ?
C12 C13 H13 . . 117.5 ?
N33 C43 C42 . . 124.78(11) ?
N33 C43 H43 . . 117.6 ?
C42 C43 H43 . . 117.6 ?
N3 C14 C15 . . 124.55(11) ?
N3 C14 C16 . . 113.72(10) ?
C15 C14 C16 . . 121.70(11) ?
N33 C44 C45 . . 124.52(11) ?
N33 C44 C46 . . 113.37(10) ?
C45 C44 C46 . . 122.06(10) ?
C11 C15 H15 . . 120.4 ?
C14 C15 C11 . . 119.24(11) ?
C14 C15 H15 . . 120.4 ?
C41 C45 H45 . . 120.4 ?
C44 C45 C41 . . 119.19(11) ?
C44 C45 H45 . . 120.4 ?
N5 C16 N4 . . 119.83(11) ?
N5 C16 C14 . . 116.24(11) ?
N4 C16 C14 . . 123.93(11) ?
N35 C46 N34 . . 120.64(11) ?
N35 C46 C44 . . 116.22(10) ?
N34 C46 C44 . . 123.05(11) ?
N6 C17 S1 . . 126.03(9) ?
N6 C17 N7 . . 115.07(10) ?
N7 C17 S1 . . 118.90(9) ?
N36 C47 S31 . . 126.02(9) ?
N36 C47 N37 . . 115.16(10) ?
N37 C47 S31 . . 118.78(9) ?
N7 C18 H18A . . 110.9 ?
N7 C18 H18B . . 110.9 ?
N7 C18 C19 . . 104.10(10) ?
H18A C18 H18B . . 109.0 ?
C19 C18 H18A . . 110.9 ?
C19 C18 H18B . . 110.9 ?
N37 C48 H48A . . 109.9(10) ?
N37 C48 H48B . . 109.0(10) ?
N37 C48 C49A . . 106.52(15) ?
N37 C48 C49B . . 100.32(18) ?
H48A C48 H48B . . 111.5(14) ?
C49A C48 H48A . . 119.5(10) ?
C49A C48 H48B . . 99.7(10) ?
C49B C48 H48A . . 102.1(10) ?
C49B C48 H48B . . 123.1(10) ?
C18 C19 H19A . . 110.8 ?
C18 C19 H19B . . 110.8 ?
H19A C19 H19B . . 108.9 ?
C20 C19 C18 . . 104.53(10) ?
C20 C19 H19A . . 110.8 ?
C20 C19 H19B . . 110.8 ?
C19 C20 H20A . . 111.0 ?
C19 C20 H20B . . 111.0 ?
C19 C20 C21 . . 103.85(10) ?
H20A C20 H20B . . 109.0 ?
C21 C20 H20A . . 111.0 ?
C21 C20 H20B . . 111.0 ?
N7 C21 C20 . . 102.61(10) ?
N7 C21 H21A . . 111.2 ?
N7 C21 H21B . . 111.2 ?
C20 C21 H21A . . 111.2 ?
C20 C21 H21B . . 111.2 ?
H21A C21 H21B . . 109.2 ?
N37 C51 H51A . . 111.1(9) ?
N37 C51 H51B . . 109.6(9) ?
N37 C51 C50A . . 100.18(17) ?
N37 C51 C50B . . 107.10(19) ?
H51A C51 H51B . . 108.6(13) ?
C50A C51 H51A . . 104.1(9) ?
C50A C51 H51B . . 122.8(10) ?
C50B C51 H51A . . 119.6(10) ?
C50B C51 H51B . . 100.1(10) ?
C48 C49A H49A . . 111.2 ?
C48 C49A H49B . . 111.2 ?
C48 C49A C50A . . 102.6(3) ?
H49A C49A H49B . . 109.2 ?
C50A C49A H49A . . 111.2 ?
C50A C49A H49B . . 111.2 ?
C51 C50A H50A . . 110.9 ?
C51 C50A H50B . . 110.9 ?
C49A C50A C51 . . 104.1(3) ?
C49A C50A H50A . . 110.9 ?
C49A C50A H50B . . 110.9 ?
H50A C50A H50B . . 109.0 ?
C48 C49B H49C . . 111.0 ?
C48 C49B H49D . . 111.0 ?
H49C C49B H49D . . 109.0 ?
C50B C49B C48 . . 104.0(3) ?
C50B C49B H49C . . 111.0 ?
C50B C49B H49D . . 111.0 ?
C51 C50B C49B . . 102.1(4) ?
C51 C50B H50C . . 111.4 ?
C51 C50B H50D . . 111.4 ?
C49B C50B H50C . . 111.4 ?
C49B C50B H50D . . 111.4 ?
H50C C50B H50D . . 109.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.4182(15) ?
N1 C7 . 1.4659(15) ?
N1 C10 . 1.4561(15) ?
N31 C31 . 1.4123(15) ?
N31 C37 . 1.4523(15) ?
N31 C40 . 1.4653(15) ?
S1 C17 . 1.7212(12) ?
S31 C47 . 1.7329(12) ?
C1 C2 . 1.3950(17) ?
C1 C6 . 1.4029(17) ?
C31 C32 . 1.4039(17) ?
C31 C36 . 1.3992(17) ?
N2 C8 . 1.4629(15) ?
N2 C9 . 1.4692(15) ?
N2 C11 . 1.3822(15) ?
N32 C38 . 1.4653(14) ?
N32 C39 . 1.4707(15) ?
N32 C41 . 1.3868(15) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.3942(17) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.3875(18) ?
N3 C13 . 1.3303(16) ?
N3 C14 . 1.3510(15) ?
N33 C43 . 1.3325(15) ?
N33 C44 . 1.3470(15) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.3839(19) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.3820(19) ?
C34 C33 . 1.3920(19) ?
N5 H5 . 0.883(17) ?
N5 N6 . 1.3767(14) ?
N5 C16 . 1.3041(15) ?
N35 H35 . 0.848(16) ?
N35 N36 . 1.3821(13) ?
N35 C46 . 1.3052(15) ?
C35 H35A . 0.9500 ?
C35 C36 . 1.3932(17) ?
N6 C17 . 1.3394(15) ?
N36 C47 . 1.3354(15) ?
C33 H33 . 0.9500 ?
N4 H4A . 0.868(18) ?
N4 H4B . 0.864(18) ?
N4 C16 . 1.3338(16) ?
N34 H34A . 0.823(19) ?
N34 H34B . 0.882(19) ?
N34 C46 . 1.3294(16) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.3908(19) ?
C5 H5A . 0.9500 ?
C5 C6 . 1.3882(18) ?
C6 H6 . 0.9500 ?
C36 H36 . 0.9500 ?
N7 C17 . 1.3486(15) ?
N7 C18 . 1.4602(15) ?
N7 C21 . 1.4631(15) ?
N37 C47 . 1.3565(15) ?
N37 C48 . 1.4638(15) ?
N37 C51 . 1.4672(15) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.5165(16) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 C38 . 1.5202(16) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.5189(16) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C39 C40 . 1.5159(16) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C11 C12 . 1.4024(17) ?
C11 C15 . 1.4144(16) ?
C41 C42 . 1.4021(16) ?
C41 C45 . 1.4177(16) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.3850(17) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.3825(17) ?
C13 H13 . 0.9500 ?
C43 H43 . 0.9500 ?
C14 C15 . 1.3830(16) ?
C14 C16 . 1.4808(16) ?
C44 C45 . 1.3853(16) ?
C44 C46 . 1.4908(16) ?
C15 H15 . 0.9500 ?
C45 H45 . 0.9500 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C19 . 1.5243(17) ?
C48 H48A . 0.993(17) ?
C48 H48B . 0.961(17) ?
C48 C49A . 1.464(3) ?
C48 C49B . 1.609(5) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.5207(18) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C20 C21 . 1.5235(17) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C51 H51A . 0.977(17) ?
C51 H51B . 0.972(17) ?
C51 C50A . 1.563(4) ?
C51 C50B . 1.505(4) ?
C49A H49A . 0.9900 ?
C49A H49B . 0.9900 ?
C49A C50A . 1.530(6) ?
C50A H50A . 0.9900 ?
C50A H50B . 0.9900 ?
C49B H49C . 0.9900 ?
C49B H49D . 0.9900 ?
C49B C50B . 1.522(7) ?
C50B H50C . 0.9900 ?
C50B H50D . 0.9900 ?
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
N5 H5 S1 . 0.883(17) 2.359(16) 2.8468(11) 115.0(13) yes
N35 H35 S31 . 0.848(16) 2.384(16) 2.8630(11) 116.4(13) yes
N4 H4A S31 2_666 0.868(18) 2.577(18) 3.4185(11) 163.7(14) yes
N34 H34B S1 2_656 0.882(19) 2.518(19) 3.3582(12) 159.3(15) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -178.73(12) ?
N1 C1 C6 C5 . . . . 178.87(11) ?
N1 C7 C8 N2 . . . . 54.77(13) ?
N31 C31 C32 C33 . . . . -177.57(11) ?
N31 C31 C36 C35 . . . . 177.20(11) ?
N31 C37 C38 N32 . . . . -54.56(14) ?
C1 N1 C7 C8 . . . . 167.36(10) ?
C1 N1 C10 C9 . . . . -169.33(10) ?
C1 C2 C3 C4 . . . . -0.6(2) ?
C31 N31 C37 C38 . . . . -165.71(10) ?
C31 N31 C40 C39 . . . . 163.91(10) ?
C31 C32 C33 C34 . . . . 0.1(2) ?
N2 C9 C10 N1 . . . . -54.38(13) ?
N2 C11 C12 C13 . . . . -176.14(11) ?
N2 C11 C15 C14 . . . . 174.47(11) ?
N32 C39 C40 N31 . . . . 55.65(14) ?
N32 C41 C42 C43 . . . . 175.79(11) ?
N32 C41 C45 C44 . . . . -175.60(11) ?
C2 C1 C6 C5 . . . . -1.94(19) ?
C2 C3 C4 C5 . . . . -1.1(2) ?
C32 C31 C36 C35 . . . . -0.17(18) ?
N3 C14 C15 C11 . . . . 2.55(18) ?
N3 C14 C16 N5 . . . . -3.93(16) ?
N3 C14 C16 N4 . . . . 176.29(11) ?
N33 C44 C45 C41 . . . . -0.95(18) ?
N33 C44 C46 N35 . . . . 7.57(15) ?
N33 C44 C46 N34 . . . . -175.79(11) ?
C3 C4 C5 C6 . . . . 1.3(2) ?
C34 C35 C36 C31 . . . . 0.50(19) ?
N5 N6 C17 S1 . . . . -0.95(15) ?
N5 N6 C17 N7 . . . . 178.22(10) ?
N35 N36 C47 S31 . . . . -2.42(15) ?
N35 N36 C47 N37 . . . . 179.77(10) ?
C35 C34 C33 C32 . . . . 0.3(2) ?
N6 N5 C16 N4 . . . . 0.66(18) ?
N6 N5 C16 C14 . . . . -179.13(10) ?
N36 N35 C46 N34 . . . . 2.58(18) ?
N36 N35 C46 C44 . . . . 179.31(10) ?
C33 C34 C35 C36 . . . . -0.5(2) ?
C4 C5 C6 C1 . . . . 0.3(2) ?
C6 C1 C2 C3 . . . . 2.12(18) ?
C36 C31 C32 C33 . . . . -0.10(18) ?
N7 C18 C19 C20 . . . . -22.50(14) ?
N37 C48 C49A C50A . . . . 28.2(5) ?
N37 C48 C49B C50B . . . . -33.3(6) ?
N37 C51 C50A C49A . . . . 32.8(4) ?
N37 C51 C50B C49B . . . . -28.0(6) ?
C7 N1 C1 C2 . . . . 118.78(13) ?
C7 N1 C1 C6 . . . . -62.07(15) ?
C7 N1 C10 C9 . . . . 60.35(13) ?
C37 N31 C31 C32 . . . . 174.87(11) ?
C37 N31 C31 C36 . . . . -2.47(17) ?
C37 N31 C40 C39 . . . . -61.49(13) ?
C8 N2 C9 C10 . . . . 48.99(14) ?
C8 N2 C11 C12 . . . . -4.69(17) ?
C8 N2 C11 C15 . . . . 177.47(11) ?
C38 N32 C39 C40 . . . . -49.10(14) ?
C38 N32 C41 C42 . . . . 14.86(17) ?
C38 N32 C41 C45 . . . . -166.99(11) ?
C9 N2 C8 C7 . . . . -49.10(14) ?
C9 N2 C11 C12 . . . . -148.35(12) ?
C9 N2 C11 C15 . . . . 33.81(16) ?
C39 N32 C38 C37 . . . . 48.72(14) ?
C39 N32 C41 C42 . . . . 157.16(11) ?
C39 N32 C41 C45 . . . . -24.69(17) ?
C10 N1 C1 C2 . . . . -9.46(17) ?
C10 N1 C1 C6 . . . . 169.68(11) ?
C10 N1 C7 C8 . . . . -60.77(13) ?
C40 N31 C31 C32 . . . . -54.47(15) ?
C40 N31 C31 C36 . . . . 128.19(12) ?
C40 N31 C37 C38 . . . . 60.40(13) ?
C11 N2 C8 C7 . . . . 165.62(10) ?
C11 N2 C9 C10 . . . . -166.19(10) ?
C11 C12 C13 N3 . . . . 1.1(2) ?
C41 N32 C38 C37 . . . . -167.06(10) ?
C41 N32 C39 C40 . . . . 167.15(10) ?
C41 C42 C43 N33 . . . . 0.5(2) ?
C12 C11 C15 C14 . . . . -3.49(17) ?
C42 C41 C45 C44 . . . . 2.65(17) ?
C13 N3 C14 C15 . . . . 0.35(18) ?
C13 N3 C14 C16 . . . . 178.53(10) ?
C43 N33 C44 C45 . . . . -1.04(18) ?
C43 N33 C44 C46 . . . . -178.83(10) ?
C14 N3 C13 C12 . . . . -2.25(19) ?
C44 N33 C43 C42 . . . . 1.26(18) ?
C15 C11 C12 C13 . . . . 1.82(18) ?
C15 C14 C16 N5 . . . . 174.31(11) ?
C15 C14 C16 N4 . . . . -5.48(18) ?
C45 C41 C42 C43 . . . . -2.47(17) ?
C45 C44 C46 N35 . . . . -170.28(11) ?
C45 C44 C46 N34 . . . . 6.36(19) ?
C16 N5 N6 C17 . . . . -178.49(11) ?
C16 C14 C15 C11 . . . . -175.48(10) ?
C46 N35 N36 C47 . . . . 176.05(11) ?
C46 C44 C45 C41 . . . . 176.66(11) ?
C17 N7 C18 C19 . . . . -178.88(11) ?
C17 N7 C21 C20 . . . . -159.85(12) ?
C47 N37 C48 C49A . . . . -178.8(2) ?
C47 N37 C48 C49B . . . . -155.0(3) ?
C47 N37 C51 C50A . . . . 155.4(2) ?
C47 N37 C51 C50B . . . . 178.2(3) ?
C18 N7 C17 S1 . . . . -4.15(17) ?
C18 N7 C17 N6 . . . . 176.62(11) ?
C18 N7 C21 C20 . . . . 19.52(14) ?
C18 C19 C20 C21 . . . . 34.52(14) ?
C48 N37 C47 S31 . . . . -4.16(16) ?
C48 N37 C47 N36 . . . . 173.83(11) ?
C48 N37 C51 C50A . . . . -16.1(2) ?
C48 N37 C51 C50B . . . . 6.7(3) ?
C48 C49A C50A C51 . . . . -38.2(5) ?
C48 C49B C50B C51 . . . . 37.6(7) ?
C19 C20 C21 N7 . . . . -32.67(13) ?
C21 N7 C17 S1 . . . . 175.15(9) ?
C21 N7 C17 N6 . . . . -4.08(18) ?
C21 N7 C18 C19 . . . . 1.74(14) ?
C51 N37 C47 S31 . . . . -174.61(9) ?
C51 N37 C47 N36 . . . . 3.37(17) ?
C51 N37 C48 C49A . . . . -7.4(3) ?
C51 N37 C48 C49B . . . . 16.4(3) ?

_cod_database_fobs_code 2312720