#------------------------------------------------------------------------------
#$Date: 2019-07-17 06:28:19 +0300 (Wed, 17 Jul 2019) $
#$Revision: 217100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233172
loop_
_publ_author_name
'Gusev, Alexey'
'Braga, Elena'
'Zamnius, Ekaterina'
'Kiskin, Mikhail'
'Kryukova, Mariya'
'Baryshnikova, Alina'
'Minaev, Boris'
'Baryshnikov, Gleb'
'Ågren, Hans'
'Linert, Wolfgang'
_publ_section_title
;
 Structure and excitation-dependent emission of novel zinc complexes with
 pyridyltriazoles
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22143
_journal_paper_doi               10.1039/C9RA02491C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C12 H9 Cl2 N5 Zn'
_chemical_formula_sum            'C12 H9 Cl2 N5 Zn'
_chemical_formula_weight         359.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.301(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8612(4)
_cell_length_b                   7.1511(3)
_cell_length_c                   11.5516(5)
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6050
_cell_measurement_theta_min      3.7810
_cell_volume                     728.86(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  19.00   0.50    1.08    --  -41.35  80.00 122.00   60
  2  ω    -43.00 -14.00   0.50    1.08    --  -41.35  80.00 122.00   58
  3  ω     80.00 157.00   0.50    4.33    --  101.00  80.00 122.00  154
  4  ω     47.00 102.00   0.50    4.33    --  101.00 -80.00  -1.00  110
  5  ω    -49.00  23.00   0.50    1.08    --  -41.35  32.00-120.00  144
  6  ω    -17.00  25.00   0.50    1.08    --  -41.35  21.00  30.00   84
  7  ω   -102.00 -24.00   0.50    1.08    --  -41.35 -54.00  30.00  156
  8  ω     73.00  99.00   0.50    1.08    --   41.35  43.00 -90.00   52
  9  ω     35.00  61.00   0.50    1.08    --   41.35  43.00 -90.00   52
 10  ω     31.00  56.00   0.50    1.08    --   41.35 -11.00  60.00   50
 11  ω     79.00 105.00   0.50    1.08    --   41.35  32.00  60.00   52
 12  ω    -31.00  -5.00   0.50    1.08    --   41.35 -11.00  60.00   52
 13  ω     36.00  66.00   0.50    1.08    --   41.35  32.00  60.00   60
 14  ω     28.00  53.00   0.50    1.08    --   41.35 -80.00  -1.00   50
 15  ω     35.00 115.00   0.50    4.33    --  101.00-111.00-120.00  160
 16  ω     93.00 119.00   0.50    4.33    --  101.00 -68.00-120.00   52
 17  ω     80.00 152.00   0.50    4.33    --  101.00  68.00 150.00  144
 18  ω     88.00 133.00   0.50    4.33    --  101.00  42.00-120.00   90
 19  ω     83.00 126.00   0.50    4.33    --  101.00 -77.00  90.00   86
 20  ω     44.00  70.00   0.50    4.33    --  101.00 -77.00  90.00   52
 21  ω     53.00 113.00   0.50    4.33    --  101.00 -42.00 -30.00  120
 22  ω    121.00 147.00   0.50    4.33    --  101.00  68.00   0.00   52
 23  ω     80.00 105.00   0.50    4.33    --  101.00  68.00   0.00   50
 24  ω    118.00 155.00   0.50    4.33    --  101.00  93.00-120.00   74
 25  ω     61.00 120.00   0.50    4.33    --  101.00 -59.00   0.00  118
 26  ω     90.00 152.00   0.50    4.33    --  101.00 111.00   0.00  124
 27  ω     44.00 108.00   0.50    4.33    --  101.00 -50.00  90.00  128
 28  ω     90.00 151.00   0.50    4.33    --  101.00  59.00-180.00  122
 29  ω     40.00 106.00   0.50    1.08    --   41.35  77.00-180.00  132
 30  ω     -5.00  21.00   0.50    1.08    --  -41.35  21.00 120.00   52
 31  ω    -83.00 -58.00   0.50    1.08    --  -41.35 -54.00-180.00   50
 32  ω    -44.00  -9.00   0.50    1.08    --  -41.35  21.00 120.00   70
 33  ω    -49.00 -24.00   0.50    1.08    --  -41.35 -54.00-180.00   50
 34  ω    -21.00  27.00   0.50    1.08    --   41.35 -32.00   0.00   96
 35  ω     26.00  63.00   0.50    1.08    --   41.35 -77.00-180.00   74
 36  ω      1.00  26.00   0.50    1.08    --   41.35 -32.00  30.00   50
 37  ω     37.00  62.00   0.50    4.33    --  101.00-111.00 -30.00   50
 38  ω    120.00 155.00   0.50    4.33    --  101.00  59.00-150.00   70
 39  ω     37.00  63.00   0.50    4.33    --  101.00-111.00  60.00   52
 40  ω     75.00 101.00   0.50    4.33    --  101.00 -25.00 -60.00   52
 41  ω     77.00 102.00   0.50    4.33    --  101.00  77.00  90.00   50
 42  ω    115.00 155.00   0.50    4.33    --  101.00  77.00  90.00   80
 43  ω     80.00 105.00   0.50    4.33    --  101.00  77.00  30.00   50
 44  ω     40.00  65.00   0.50    4.33    --  101.00 -25.00 -60.00   50
 45  ω     83.00 116.00   0.50    4.33    --  101.00  59.00-150.00   66
 46  ω     77.00 110.00   0.50    4.33    --  101.00-111.00 120.00   66
 47  ω    126.00 152.00   0.50    4.33    --  101.00  42.00   0.00   52
 48  ω    120.00 146.00   0.50    4.33    --  101.00  77.00  30.00   52
 49  ω     83.00 109.00   0.50    4.33    --  101.00  59.00-120.00   52
 50  ω     79.00 113.00   0.50    4.33    --  101.00-111.00  60.00   68
 51  ω     44.00  80.00   0.50    4.33    --  101.00-133.00 -30.00   72
 52  ω     96.00 122.00   0.50    4.33    --  101.00-133.00 -30.00   52
 53  ω     70.00  96.00   0.50    4.33    --  101.00 133.00-120.00   52
 54  ω    119.00 153.00   0.50    4.33    --  101.00 133.00-120.00   68
 55  ω     35.00  61.00   0.50    4.33    --  101.00 -17.00 -90.00   52
 56  ω     87.00 113.00   0.50    4.33    --  101.00 -17.00 -90.00   52
 57  ω     99.00 157.00   0.50    4.33    --  101.00  93.00  90.00  116
 58  ω     89.00 115.00   0.50    4.33    --  101.00  68.00-120.00   52
 59  ω    132.00 157.00   0.50    4.33    --  101.00  68.00-120.00   50
 60  ω    130.00 155.00   0.50    4.33    --  101.00  33.00-120.00   50
 61  ω    131.00 156.00   0.50    4.33    --  101.00  59.00  90.00   50
 62  ω     89.00 114.00   0.50    4.33    --  101.00 -42.00   0.00   50
 63  ω     80.00 105.00   0.50    4.33    --  101.00  68.00  30.00   50
 64  ω     86.00 150.00   0.50    4.33    --  101.00  50.00 -90.00  128
 65  ω     40.00  66.00   0.50    1.08    --   41.35-105.00 109.00   52
 66  ω     -4.00  22.00   0.50    1.08    --  -41.35  65.00 120.00   52
 67  ω     -9.00  17.00   0.50    1.08    --  -41.35 104.00 -60.00   52
 68  ω    -59.00 -33.00   0.50    1.08    --  -41.35 104.00 -60.00   52
 69  ω    -54.00 -28.00   0.50    1.08    --  -41.35  65.00 120.00   52
 70  ω      5.00  39.00   0.50    1.08    --   41.35 -32.00-120.00   68
 71  ω    -23.00   3.00   0.50    1.08    --   41.35 -32.00-120.00   52
 72  ω     27.00  59.00   0.50    1.08    --   41.35 -65.00 -90.00   64
 73  ω     -8.00  17.00   0.50    1.08    --   41.35 -65.00 -90.00   50
 74  ω     55.00 102.00   0.50    4.33    --  101.00-133.00-180.00   94
 75  ω     67.00 118.00   0.50    4.33    --  101.00 -59.00  90.00  102
 76  ω     72.00  98.00   0.50    4.33    --  101.00-111.00  30.00   52
 77  ω     91.00 116.00   0.50    4.33    --  101.00-133.00  30.00   50
 78  ω     70.00  96.00   0.50    4.33    --  101.00-111.00 -90.00   52
 79  ω     74.00 104.00   0.50    4.33    --  101.00 -33.00-180.00   60
 80  ω     59.00  85.00   0.50    4.33    --  101.00-133.00  30.00   52
 81  ω     52.00 121.00   0.50    4.33    --  101.00 -68.00-150.00  138
 82  ω     16.00  41.00   0.50    1.08    --   41.35  77.00-180.00   50
 83  ω    -43.00 -18.00   0.50    1.08    --    8.00 130.00 163.29   50
 84  ω    -21.00   4.00   0.50    1.08    --   20.00 114.00 -40.80   50
 85  ω    -11.00  14.00   0.50    1.08    --   24.00 102.00-134.92   50
 86  ω    -11.00  14.00   0.50    1.08    --   24.00 102.00   7.03   50
 87  ω     -1.00  24.00   0.50    1.08    --   28.00  89.00 -51.41   50
 88  ω      3.00  28.00   0.50    1.08    --   32.00  90.00 117.81   50
 89  ω      3.00  28.00   0.50    1.08    --   32.00  89.00  85.21   50
 90  ω      9.00  34.00   0.50    1.08    --   36.00  85.00-107.13   50
 91  ω      9.00  34.00   0.50    1.08    --   36.00  85.00  66.24   50
 92  ω      9.00  34.00   0.50    1.08    --   36.00  85.00-157.85   50
 93  ω     15.00  40.00   0.50    1.08    --   40.00  80.00  18.33   50
 94  ω     19.00  44.00   0.50    1.08    --   44.00  80.00  48.33   50
 95  ω     19.00  44.00   0.50    1.08    --   44.00  79.00  88.18   50
 96  ω     19.00  44.00   0.50    1.08    --   44.00  82.00 -75.72   50
 97  ω     25.00  51.00   0.50    1.08    --   48.00  77.00-143.14   52
 98  ω     25.00  51.00   0.50    1.08    --   48.00  75.00  12.98   52
 99  ω     23.00  66.00   0.50    1.08    --   48.00  76.00-104.81   86
100  ω     23.00  48.00   0.50    1.08    --   48.00  77.00 -35.86   50
101  ω     38.00  64.00   0.50    1.08    --   52.00  76.00-116.43   52
102  ω     35.00  61.00   0.50    1.08    --   52.00  77.00 169.81   52
103  ω     33.00  84.00   0.50    1.08    --   52.00  61.00 -30.81  102
104  ω     34.00  82.00   0.50    1.08    --   56.00  76.00 116.58   96
105  ω     31.00  56.00   0.50    1.08    --   56.00  76.00 110.08   50
106  ω     35.00  61.00   0.50    1.08    --   60.00  76.00  56.82   52
107  ω     35.00  63.00   0.50    1.08    --   60.00  77.00 150.77   56
108  ω     42.00  67.00   0.50    1.08    --   64.00  71.00  -4.63   50
109  ω     44.00  73.00   0.50    1.08    --   68.00  76.00  15.37   58
110  ω     97.00 123.00   0.50    1.08    --   68.00  76.00  15.37   52
111  ω     47.00  77.00   0.50    4.33    --   72.00  76.00-179.98   60
112  ω     54.00  81.00   0.50    4.33    --   72.00  58.00-123.79   54
113  ω     51.00  77.00   0.50    4.33    --   72.00  67.00  93.97   52
114  ω     56.00  82.00   0.50    4.33    --   76.00  72.00  51.38   52
115  ω     59.00  85.00   0.50    4.33    --   76.00  55.00 -11.23   52
116  ω     61.00  87.00   0.50    4.33    --   80.00  60.00 -97.38   52
117  ω     68.00  94.00   0.50    4.33    --   88.00  64.00-102.73   52
118  ω    117.00 143.00   0.50    4.33    --   88.00  77.00 131.31   52
119  ω     63.00  88.00   0.50    4.33    --   88.00  77.00 131.31   50
120  ω    132.00 157.00   0.50    4.33    --  101.00  77.00   0.00   50
121  ω     76.00 124.00   0.50    4.33    --  101.00  77.00   0.00   96
122  ω     76.00 144.00   0.50    4.33    --  101.00  77.00 -60.00  136
123  ω     76.00 104.00   0.50    4.33    --  101.00  77.00 -30.00   56
124  ω     80.00 106.00   0.50    4.33    --  101.00  68.00 -30.00   52
125  ω     78.00 146.00   0.50    4.33    --  101.00  72.00  80.47  136
126  ω     77.00 103.00   0.50    4.33    --  101.00 -25.00  90.00   52
127  ω     47.00  75.00   0.50    4.33    --  101.00 -25.00  90.00   56
128  ω     78.00 104.00   0.50    4.33    --  101.00  77.00 150.00   52
129  ω    132.00 157.00   0.50    4.33    --  101.00  93.00  30.00   50
130  ω    114.00 140.00   0.50    4.33    --  101.00  50.00 -60.00   52
131  ω     85.00 111.00   0.50    4.33    --  101.00  50.00 -60.00   52
132  ω     98.00 124.00   0.50    4.33    --  101.00  93.00  30.00   52
133  ω     76.00 102.00   0.50    4.33    --  101.00  77.00-150.00   52
134  ω     78.00 104.00   0.50    4.33    --  101.00 -42.00 -90.00   52
135  ω     69.00  94.00   0.50    4.33    --  101.00 -33.00 120.00   50
136  ω     40.00  65.00   0.50    4.33    --  101.00 -33.00 120.00   50
137  ω    109.00 148.00   0.50    4.33    --  101.00  68.00 -30.00   78
138  ω    126.00 157.00   0.50    4.33    --  101.00  77.00 -90.00   62
139  ω     85.00 117.00   0.50    4.33    --  101.00  59.00 120.00   64
140  ω     77.00 143.00   0.50    4.33    --  101.00  77.00  60.00  132
141  ω     76.00 102.00   0.50    4.33    --  101.00  77.00-180.00   52
142  ω     76.00 101.00   0.50    4.33    --  101.00  77.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189181000
_diffrn_orient_matrix_UB_12      0.0909510000
_diffrn_orient_matrix_UB_13      0.1213346000
_diffrn_orient_matrix_UB_21      -0.1066579000
_diffrn_orient_matrix_UB_22      0.1599102000
_diffrn_orient_matrix_UB_23      -0.0442570000
_diffrn_orient_matrix_UB_31      -0.1369516000
_diffrn_orient_matrix_UB_32      -0.1121562000
_diffrn_orient_matrix_UB_33      0.0353959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.924
_diffrn_reflns_theta_min         3.843
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0428
_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/[σ²(Fo²)+(0.0730P)²+1.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4354
_reflns_number_total             4990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra02491c2.cif
_cod_data_source_block           5
_cod_original_cell_volume        728.86(5)
_cod_database_code               7233172
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn Cl2 C20'
_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_max   0.601
_shelx_estimated_absorpt_t_min   0.484
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7588(17)
 0.2412(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
3. Restrained distances
 C11-H11
 0.93 with sigma of 0.002
 C8-H8
 0.93 with sigma of 0.002
4. Others
 Fixed Sof: N2AA(0.5) C1AA(0.5) H1AA(0.5) C0AA(0.5) H0AA(0.5) N3AA(0.5)
 H3AA(0.5) C2AA(0.5) C3AA(0.5) C4AA(0.5) N4AA(0.5) H5AA(0.5) N1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C22(H22), C37(H37), C1AA(H1AA), C0AA(H0AA), N3AA(H3AA),
 N4AA(H5AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.779
_oxdiff_exptl_absorpt_empirical_full_min 0.536
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by -179.9624° 
 around [0.99 0.00 -0.12] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56442(9) 0.2500 0.24078(7) 0.0234(3) Uani 1 2 d S T P . .
Cl6 Cl 0.69301(13) 0.50551(14) 0.20510(10) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.2404(8) 0.2500 0.2564(5) 0.0254(13) Uani 1 2 d S T P . .
N0A N 0.3395(6) 0.2500 0.1751(4) 0.0224(10) Uani 1 2 d S T P . .
C3 C 0.2844(8) 0.2500 0.0632(6) 0.0340(15) Uani 1 2 d S T P . .
H3 H 0.3528 0.2500 0.0045 0.041 Uiso 1 2 calc RS T P A .
C5 C 0.1302(9) 0.2500 0.0312(6) 0.049(2) Uani 1 2 d S T P . .
H5 H 0.0942 0.2500 -0.0489 0.058 Uiso 1 2 calc RS T P . .
C8 C 0.7892(8) 0.2500 0.7648(6) 0.0297(14) Uani 1 2 d DS T P . .
C11 C 0.6485(8) 0.2500 0.7007(6) 0.0274(13) Uani 1 2 d DS T P A .
C22 C 0.0287(8) 0.2500 0.1138(6) 0.0324(15) Uani 1 2 d S T P . .
H22 H -0.0773 0.2500 0.0919 0.039 Uiso 1 2 calc RS T P A .
C37 C 0.0838(7) 0.2500 0.2295(6) 0.0281(13) Uani 1 2 d S T P . .
H37 H 0.0168 0.2500 0.2892 0.034 Uiso 1 2 calc RS T P . .
N2AA N 0.2414(8) 0.3024(9) 0.4696(6) 0.0246(19) Uani 0.5 1 d . . . A -1
C1AA C 0.9128(12) 0.3066(14) 0.5904(9) 0.035(2) Uani 0.5 1 d . . . A -1
H1AA H 1.0031 0.3207 0.5529 0.041 Uiso 0.5 1 calc R . . A -1
C0AA C 0.7727(11) 0.3117(13) 0.5263(8) 0.030(2) Uani 0.5 1 d . . . A -1
H0AA H 0.7673 0.3313 0.4447 0.036 Uiso 0.5 1 calc R . . A -1
N3AA N 0.3578(8) 0.3072(9) 0.5549(6) 0.0233(17) Uani 0.5 1 d . . . A -1
H3AA H 0.3460 0.3198 0.6293 0.028 Uiso 0.5 1 calc R . . A -1
C2AA C 0.4938(10) 0.2905(10) 0.5119(7) 0.023(2) Uani 0.5 1 d . . . A -1
C3AA C 0.3124(9) 0.2842(12) 0.3757(7) 0.018(3) Uani 0.5 1 d . . . A -1
C4AA C 0.6393(10) 0.2883(10) 0.5806(7) 0.021(3) Uani 0.5 1 d . . . A -1
N4AA N 0.9201(10) 0.281(3) 0.7095(8) 0.027(5) Uani 0.5 1 d . . . A -1
N1 N 0.4663(7) 0.279(2) 0.3954(5) 0.015(3) Uani 0.5 1 d . . . A -1
H11 H 0.558(4) 0.2500 0.736(5) 0.018 Uiso 1 2 d DRS T P . .
H8 H 0.792(8) 0.2500 0.8455(8) 0.018 Uiso 1 2 d DRS T P . .
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl6 Zn1 Cl6 111.37(7) 4_565 .
N0A Zn1 Cl6 115.32(7) . .
N0A Zn1 Cl6 115.32(7) . 4_565
N0A Zn1 N1 81.3(2) . .
N1 Zn1 Cl6 110.1(4) . .
N1 Zn1 Cl6 120.5(4) . 4_565
N0A C1 C37 123.1(6) . .
N0A C1 C3AA 113.3(6) . .
C37 C1 C3AA 122.8(6) . .
C1 N0A Zn1 114.5(4) . .
C3 N0A Zn1 127.4(5) . .
C3 N0A C1 118.1(6) . .
N0A C3 C5 121.4(6) . .
C22 C5 C3 120.6(7) . .
C11 C8 N4AA 120.0(6) . .
C8 C11 C4AA 119.4(6) . .
C5 C22 C37 118.6(6) . .
C22 C37 C1 118.2(6) . .
C3AA N2AA N3AA 102.3(7) . .
N4AA C1AA C0AA 119.5(9) . .
C1AA C0AA C4AA 120.7(8) . .
C2AA N3AA N2AA 112.0(7) . .
N3AA C2AA C4AA 125.4(7) . .
N1 C2AA N3AA 106.7(7) . .
N1 C2AA C4AA 128.0(7) . .
N2AA C3AA C1 126.0(7) . .
N2AA C3AA N1 114.4(7) . .
N1 C3AA C1 119.3(7) . .
C11 C4AA C2AA 120.5(7) . .
C0AA C4AA C11 119.4(8) . .
C0AA C4AA C2AA 120.0(8) . .
C1AA N4AA C8 120.8(8) . .
C2AA N1 Zn1 144.8(6) . .
C2AA N1 C3AA 104.6(7) . .
C3AA N1 Zn1 110.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl6 2.2122(11) .
Zn1 Cl6 2.2122(11) 4_565
Zn1 N0A 2.066(5) .
Zn1 N1 2.068(7) .
C1 N0A 1.344(8) .
C1 C37 1.394(9) .
C1 C3AA 1.484(10) .
N0A C3 1.339(8) .
C3 C5 1.382(11) .
C5 C22 1.371(11) .
C8 C11 1.391(9) .
C8 N4AA 1.392(12) .
C11 C4AA 1.409(10) .
C22 C37 1.380(9) .
N2AA N3AA 1.359(10) .
N2AA C3AA 1.310(11) .
C1AA C0AA 1.385(14) .
C1AA N4AA 1.384(13) .
C0AA C4AA 1.399(12) .
N3AA C2AA 1.350(11) .
C2AA C4AA 1.450(12) .
C2AA N1 1.348(10) .
C3AA N1 1.363(10) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7588(17) 9215 3251 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2412(17) 9223 3251 nmt 1.0007 -0.0006 -0.0002 0.0005 -1.0000 0.0004 -0.2424
-0.0007 -1.0003
