# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MG_ZnClMel_v1_abs
_database_code_depnum_ccdc_archive 'CCDC 2407380'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C12 H26 Cl4 N24 O2 Zn3'
_chemical_formula_sum            'C12 H26 Cl4 N24 O2 Zn3'
_chemical_formula_weight         876.498
_chemical_oxdiff_formula         'C24  H52  Cl8  N48  O4  Zn6  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01790 0.00910 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36460 0.70360 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01810 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03230 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn -1.54240 0.67970 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.53581(13)
_cell_length_b                   10.58069(13)
_cell_length_c                   13.86760(19)
_cell_angle_alpha                72.4808(12)
_cell_angle_beta                 79.2600(11)
_cell_angle_gamma                89.9677(10)
_cell_volume                     1445.83(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36442
_cell_measurement_temperature    150.02(17)
_cell_measurement_theta_max      79.8210
_cell_measurement_theta_min      3.3990
_exptl_absorpt_coefficient_mu    6.874
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    2.013
_exptl_crystal_description       plate
_exptl_crystal_F_000             875.947
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0278
2 0 -1 0.0205
-2 0 1 0.0269
0 2 -1 0.0299
0 -2 1 0.0334
1 -1 0 0.0382
1 1 -1 0.0260
-1 1 0 0.0394
0 -2 -1 0.0463
0 2 1 0.0472
2 2 1 0.0366
-1 0 0 0.0282
1 0 0 0.0242
-2 -2 -1 0.0451
2 1 1 0.0331
0 -1 -1 0.0481
-2 1 0 0.0319
2 0 1 0.0285
2 -1 0 0.0315
1 1 2 0.0371
-1 2 2 0.0448
-1 -1 -2 0.0390
0 0 1 0.0214
0 0 -1 0.0376

_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0015 -0.9992 1.9983 -0.2015 -0.2447 -0.0383
1.9989 -0.0023 -1.0013 0.1857 0.0950 -0.2706
-1.9989 0.0023 1.0013 -0.1857 -0.0950 0.2706
0.0028 1.9987 -0.9984 0.3035 0.1506 0.1224
-0.0028 -1.9987 0.9984 -0.3035 -0.1506 -0.1224
0.9981 -1.0005 -0.0015 -0.0589 -0.0278 -0.1965
1.0008 0.9982 -0.9999 0.2446 0.1228 -0.0741
-0.9981 1.0005 0.0015 0.0589 0.0278 0.1965
-0.0026 -1.9988 -1.0004 -0.2372 0.0753 -0.1529
0.0026 1.9988 1.0004 0.2372 -0.0753 0.1529
2.0013 1.9966 0.9984 0.3898 -0.0933 -0.1025
-0.9994 0.0011 0.0010 -0.0763 0.0090 0.1277
0.9994 -0.0011 -0.0010 0.0763 -0.0090 -0.1277
-2.0013 -1.9966 -0.9984 -0.3898 0.0933 0.1025
2.0000 0.9972 0.9979 0.2546 -0.1121 -0.1713
-0.0012 -0.9994 -0.9999 -0.1020 0.0942 -0.0841
-1.9974 1.0016 0.0024 -0.0174 0.0368 0.3242
1.9987 -0.0022 0.9974 0.1194 -0.1310 -0.2401
1.9974 -1.0016 -0.0024 0.0174 -0.0368 -0.3242
1.0005 0.9984 1.9983 0.1452 -0.2161 -0.0283
-0.9969 2.0000 2.0007 0.1278 -0.1793 0.2959
-1.0005 -0.9984 -1.9983 -0.1452 0.2161 0.0283
-0.0001 0.0001 0.9994 -0.0331 -0.1130 0.0153
0.0001 -0.0001 -0.9994 0.0331 0.1130 -0.0153

_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46915
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9963
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  -9.00   0.50    4.00    --  -49.91 118.00 116.00   96
  2  ω     31.00  75.00   0.50    4.00    --   49.91-118.00  30.00   88
  3  ω    -77.00 -52.00   0.50    8.00    --  -90.00 118.00 116.00   50
  4  ω   -132.00-105.00   0.50    8.00    --  -90.00-118.00  30.00   54
  5  ω    100.00 149.00   0.50    8.00    --  111.50 118.00 116.00   98
  6  ω     84.00 110.00   0.50    8.00    --  111.50-118.00  30.00   52
  7  ω   -117.00 -74.00   0.50    4.00    --  -49.91-125.00-150.00   86
  8  ω    -61.00 -18.00   0.50    4.00    --  -49.91  57.00 -30.00   86
  9  ω   -115.00 -86.00   0.50    4.00    --  -49.91-125.00   0.00   58
 10  ω    -19.00  21.00   0.50    4.00    --  -49.91  19.00  30.00   80
 11  ω    -42.00  22.00   0.50    4.00    --  -49.91  37.00 -90.00  128
 12  ω    -16.00   9.00   0.50    4.00    --  -49.91  57.00 -30.00   50
 13  ω     32.00  57.00   0.50    4.00    --   49.91 -57.00  90.00   50
 14  ω    -19.00  26.00   0.50    4.00    --   49.91 -57.00  90.00   90
 15  ω    -20.00  13.00   0.50    4.00    --   49.91 -19.00 120.00   66
 16  ω    -70.00 -31.00   0.50    8.00    --  -90.00  61.00-120.00   78
 17  ω    -50.00 -19.00   0.50    8.00    --  -90.00  45.00  30.00   62
 18  ω   -138.00-111.00   0.50    8.00    --  -90.00 -30.00  30.00   54
 19  ω   -139.00 -82.00   0.50    8.00    --  -90.00 -45.00  90.00  114
 20  ω     72.00 105.00   0.50    8.00    --  111.50 -94.00 120.00   66
 21  ω     41.00  67.00   0.50    8.00    --  111.50 -94.00 120.00   52
 22  ω     44.00  71.00   0.50    8.00    --  111.50 -61.00 -90.00   54
 23  ω     54.00 106.00   0.50    8.00    --  111.50 -94.00-120.00  104
 24  ω    113.00 159.00   0.50    8.00    --  111.50  15.00-180.00   92
 25  ω     42.00  68.00   0.50    8.00    --  111.50 -77.00  30.00   52
 26  ω     42.00  71.00   0.50    8.00    --  111.50 -61.00-180.00   58
 27  ω    115.00 162.00   0.50    8.00    --  111.50  15.00-120.00   94
 28  ω     80.00 106.00   0.50    8.00    --  111.50 -77.00-120.00   52
 29  ω     41.00 105.00   0.50    8.00    --  111.50 -77.00 -30.00  128
 30  ω     44.00 111.00   0.50    8.00    --  111.50-125.00   0.00  134
 31  ω    113.00 140.00   0.50    8.00    --  111.50  45.00  90.00   54
 32  ω     98.00 124.00   0.50    8.00    --  111.50  77.00 -90.00   52
 33  ω     43.00  70.00   0.50    8.00    --  111.50 -61.00  30.00   54
 34  ω     42.00  70.00   0.50    8.00    --  111.50 -94.00 150.00   56
 35  ω     76.00 102.00   0.50    8.00    --  111.50 -94.00 150.00   52
 36  ω     42.00  70.00   0.50    8.00    --  111.50 -61.00  90.00   56
 37  ω     41.00  71.00   0.50    8.00    --  111.50 -61.00-150.00   60
 38  ω     44.00  71.00   0.50    8.00    --  111.50 -61.00 150.00   54
 39  ω    108.00 159.00   0.50    8.00    --  111.50  15.00  90.00  102
 40  ω     44.00 103.00   0.50    8.00    --  111.50 -94.00  90.00  118
 41  ω    108.00 173.00   0.50    8.00    --  111.50  30.00  30.00  130
 42  ω     64.00 109.00   0.50    8.00    --  111.50-125.00 -60.00   90
 43  ω    115.00 178.00   0.50    8.00    --  111.50  45.00 120.00  126
 44  ω     44.00  72.00   0.50    8.00    --  111.50 -94.00  30.00   56
 45  ω     77.00 104.00   0.50    8.00    --  111.50 -94.00  30.00   54
 46  ω    105.00 156.00   0.50    8.00    --  111.50  45.00-180.00  102
 47  ω     63.00 103.00   0.50    8.00    --  111.50 -94.00 -60.00   80
 48  ω    153.00 178.00   0.50    8.00    --  111.50  45.00  90.00   50
 49  ω     73.00 106.00   0.50    8.00    --  111.50 -94.00-180.00   66
 50  ω     79.00 106.00   0.50    8.00    --  111.50 -94.00 -30.00   54
 51  ω     73.00 106.00   0.50    8.00    --  111.50 -94.00  60.00   66
 52  ω     42.00  73.00   0.50    8.00    --  111.50 -77.00 150.00   62
 53  ω    112.00 171.00   0.50    8.00    --  111.50  30.00 -90.00  118
 54  ω     44.00  70.00   0.50    8.00    --  111.50 -61.00-120.00   52
 55  ω    -77.00 -52.00   0.50    8.00    --  -90.00 118.00 116.00   50
 56  ω    -81.00 -46.00   0.50    4.00    --  -49.91 -19.00-150.00   70
 57  ω    -96.00 -44.00   0.50    4.00    --  -49.91 -37.00 -60.00  104
 58  ω    -89.00 -45.00   0.50    4.00    --  -49.91 -39.00  61.05   88
 59  ω    -64.00 -31.00   0.50    4.00    --  -49.91 -77.00-150.00   66
 60  ω    -58.00 -31.00   0.50    4.00    --  -49.91 -77.00   0.00   54
 61  ω    -59.00 -30.00   0.50    4.00    --  -49.91 -77.00 -90.00   58
 62  ω    -73.00 -47.00   0.50    4.00    --  -49.91 -37.00 150.00   52
 63  ω    -56.00 -30.00   0.50    4.00    --  -49.91 -77.00  60.00   52
 64  ω    -60.00 -31.00   0.50    4.00    --  -49.91 -77.00-180.00   58
 65  ω    -66.00 -30.00   0.50    4.00    --  -49.91 -77.00 -60.00   72
 66  ω    -55.00 -30.00   0.50    4.00    --  -49.91 -77.00  30.00   50
 67  ω    -93.00 -44.00   0.50    4.00    --  -49.91 -40.00-132.44   98
 68  ω    -57.00 -32.00   0.50    4.00    --  -49.91 -77.00-120.00   50
 69  ω    -84.00 -44.00   0.50    4.00    --  -49.91 -37.00   0.00   80
 70  ω    -69.00 -30.00   0.50    4.00    --  -49.91 -77.00 150.00   78
 71  ω    -57.00 -30.00   0.50    4.00    --  -49.91 -77.00 120.00   54
 72  ω    -90.00 -48.00   0.50    4.00    --  -49.91 -37.00 120.00   84
 73  ω    -58.00 -31.00   0.50    4.00    --  -49.91 -77.00  90.00   54
 74  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00 -30.00   52
 75  ω    -97.00 -71.00   0.50    8.00    --  -90.00 -76.00 -68.72   52
 76  ω    -97.00 -71.00   0.50    8.00    --  -90.00 -76.00-157.21   52
 77  ω   -102.00 -76.00   0.50    8.00    --  -90.00 -64.00 -60.27   52
 78  ω   -102.00 -75.00   0.50    8.00    --  -90.00 -65.00  62.79   54
 79  ω    -99.00 -73.00   0.50    8.00    --  -90.00 -70.00 -23.86   52
 80  ω    -97.00 -70.00   0.50    8.00    --  -90.00 -77.00 -90.00   54
 81  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00   0.00   52
 82  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -74.00-141.96   52
 83  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -74.00 -58.30   52
 84  ω   -156.00-129.00   0.50    8.00    --  -90.00 -74.00 -58.30   54
 85  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -77.00  30.00   52
 86  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -72.00   8.02   52
 87  ω    -97.00 -70.00   0.50    8.00    --  -90.00 -77.00 150.00   54
 88  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00  97.86   52
 89  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00  60.00   52
 90  ω    -97.00 -71.00   0.50    8.00    --  -90.00 -76.00-170.77   52
 91  ω   -100.00 -72.00   0.50    8.00    --  -90.00 -74.00-109.34   56
 92  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -77.00 120.00   52
 93  ω   -150.00-124.00   0.50    8.00    --  -90.00 -74.00-109.34   52
 94  ω    -99.00 -72.00   0.50    8.00    --  -90.00 -72.00 159.80   54
 95  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -74.00 133.22   52
 96  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00  90.00   52
 97  ω   -156.00-130.00   0.50    8.00    --  -90.00 -74.00 133.22   52
 98  ω    -98.00 -72.00   0.50    8.00    --  -90.00 -73.00 -79.22   52
 99  ω   -101.00 -75.00   0.50    8.00    --  -90.00 -66.00 112.97   52
100  ω   -101.00 -75.00   0.50    8.00    --  -90.00 -65.00  30.49   52
101  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00-180.00   52
102  ω   -149.00-123.00   0.50    8.00    --  -90.00 -77.00  90.00   52
103  ω    -96.00 -70.00   0.50    8.00    --  -90.00 -77.00-120.00   52
104  ω    139.00 175.00   0.50    8.00    --  111.50  61.00  90.00   72
105  ω    133.00 161.00   0.50    8.00    --  111.50  77.00 -30.00   56
106  ω    100.00 130.00   0.50    8.00    --  111.50  61.00  90.00   60
107  ω     92.00 128.00   0.50    8.00    --  111.50  77.00-180.00   72
108  ω     92.00 129.00   0.50    8.00    --  111.50  77.00   0.00   74
109  ω     98.00 126.00   0.50    8.00    --  111.50  77.00 -30.00   56
110  ω    149.00 178.00   0.50    8.00    --  111.50  61.00 -90.00   58
111  ω    139.00 165.00   0.50    8.00    --  111.50  77.00-180.00   52
112  ω     92.00 133.00   0.50    8.00    --  111.50  77.00  60.00   82
113  ω     93.00 128.00   0.50    8.00    --  111.50  77.00  90.00   70
114  ω    102.00 128.00   0.50    8.00    --  111.50  61.00 -90.00   52
115  ω    100.00 138.00   0.50    8.00    --  111.50  61.00-150.00   76
116  ω    137.00 165.00   0.50    8.00    --  111.50  77.00  30.00   56
117  ω    139.00 175.00   0.50    8.00    --  111.50  77.00 -60.00   72
118  ω     92.00 134.00   0.50    8.00    --  111.50  77.00 -60.00   84
119  ω     93.00 118.00   0.50    8.00    --  111.50  77.00  30.00   50
120  ω     99.00 137.00   0.50    8.00    --  111.50  61.00 -60.00   76
121  ω    151.00 177.00   0.50    8.00    --  111.50  61.00  60.00   52
122  ω    151.00 176.00   0.50    8.00    --  111.50  77.00 150.00   50
123  ω     92.00 118.00   0.50    8.00    --  111.50  77.00 150.00   52
124  ω    100.00 127.00   0.50    8.00    --  111.50  61.00  60.00   54
125  ω    104.00 134.00   0.50    8.00    --  111.50  45.00 -90.00   60
126  ω    145.00 175.00   0.50    8.00    --  111.50  61.00-120.00   60
127  ω    131.00 166.00   0.50    8.00    --  111.50  77.00-150.00   70
128  ω    111.00 143.00   0.50    8.00    --  111.50 125.00 -30.00   64
129  ω     98.00 125.00   0.50    8.00    --  111.50  61.00-120.00   54
130  ω     63.00 113.00   0.50    8.00    --  111.50   0.00  60.00  100
131  ω     99.00 125.00   0.50    8.00    --  111.50  61.00   0.00   52
132  ω     97.00 123.00   0.50    8.00    --  111.50  77.00 120.00   52
133  ω     92.00 122.00   0.50    8.00    --  111.50  77.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0764559000
_diffrn_orient_matrix_UB_12      0.1351806000
_diffrn_orient_matrix_UB_13      -0.0331683000
_diffrn_orient_matrix_UB_21      -0.0090931000
_diffrn_orient_matrix_UB_22      0.0188860000
_diffrn_orient_matrix_UB_23      -0.1130285000
_diffrn_orient_matrix_UB_31      -0.1276709000
_diffrn_orient_matrix_UB_32      0.0690211000
_diffrn_orient_matrix_UB_33      0.0152686000
_diffrn_oxdiff_digest_hkl        
;
431ca4d522db4e72cecf54cf5fe37ad57ba091
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5832
_reflns_number_total             5911
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8424
_refine_diff_density_min         -0.3605
_refine_diff_density_rms         0.0512
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             12.9699
_refine_ls_goodness_of_fit_ref   1.0933
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     640
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.0927
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+0.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0425
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(H2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         M062X
   BASIS SET:      x2c-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-12-05_07-45-14
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.494814(16) 0.760137(17) 0.410028(14) 0.01762(5) Uani 1.000000 . .
Zn2 Zn 0.394375(16) 0.573853(16) 0.249525(13) 0.01492(5) Uani 1.000000 . .
Zn3 Zn 0.693151(16) 0.481594(16) 0.114657(13) 0.01611(5) Uani 1.000000 . .
Cl1 Cl 0.34319(3) 0.90740(3) 0.36817(3) 0.02215(7) Uani 1.000000 . .
Cl2 Cl 0.43370(3) 0.66299(3) 0.58651(2) 0.01964(7) Uani 1.000000 . .
Cl3 Cl 0.70984(3) 0.56824(3) -0.06205(2) 0.01790(6) Uani 1.000000 . .
Cl4 Cl 0.81025(3) 0.62315(3) 0.16068(3) 0.02232(7) Uani 1.000000 . .
O1 O 0.47280(10) 0.61932(11) 0.35216(9) 0.0232(2) Uani 1.000000 . .
H1 H 0.480(3) 0.538(3) 0.3965(19) 0.059(8) Uani 1.000000 . .
O2 O 0.51009(9) 0.48621(9) 0.16665(7) 0.01822(19) Uani 1.000000 . .
H2 H 0.466(2) 0.490(2) 0.1131(16) 0.035(5) Uani 1.000000 . U
N1 N 0.67979(10) 0.83301(11) 0.38795(8) 0.0159(2) Uani 1.000000 . .
N2 N 0.82468(11) 1.00909(11) 0.38185(9) 0.0188(2) Uani 1.000000 . .
N3 N 0.90133(11) 0.79332(11) 0.39489(9) 0.0186(2) Uani 1.000000 . .
N4 N 0.61114(13) 1.04286(14) 0.38218(11) 0.0226(2) Uani 1.000000 . .
H4a H 0.527(3) 1.011(2) 0.3788(18) 0.046(6) Uani 1.000000 . .
H4b H 0.6242(18) 1.131(2) 0.3854(17) 0.036(5) Uani 1.000000 . .
N5 N 1.03704(13) 0.96956(16) 0.38329(12) 0.0295(3) Uani 1.000000 . .
H5a H 1.056(2) 1.065(2) 0.372(2) 0.056(7) Uani 1.000000 . .
H5b H 1.106(3) 0.911(3) 0.386(2) 0.056(7) Uani 1.000000 . .
N6 N 0.76046(15) 0.62513(12) 0.40253(10) 0.0206(2) Uani 1.000000 . .
H6a H 0.837(2) 0.5760(18) 0.3966(16) 0.030(5) Uani 1.000000 . .
H6b H 0.687(2) 0.599(2) 0.3775(19) 0.043(6) Uani 1.000000 . .
N7 N 0.34994(10) 0.75056(10) 0.15287(8) 0.0161(2) Uani 1.000000 . .
N8 N 0.17960(10) 0.89605(11) 0.12015(9) 0.0178(2) Uani 1.000000 . .
N9 N 0.39118(10) 0.98436(11) 0.11259(9) 0.0182(2) Uani 1.000000 . .
N10 N 0.15271(13) 0.67675(13) 0.13310(10) 0.0200(2) Uani 1.000000 . .
H10a H 0.064(2) 0.693(2) 0.1252(18) 0.040(6) Uani 1.000000 . .
H10b H 0.190(2) 0.594(2) 0.1282(17) 0.036(5) Uani 1.000000 . .
N11 N 0.21893(15) 1.11649(14) 0.09880(12) 0.0289(3) Uani 1.000000 . .
H11a H 0.279(2) 1.195(2) 0.0872(18) 0.043(6) Uani 1.000000 . .
H11b H 0.129(3) 1.124(2) 0.1018(19) 0.057(7) Uani 1.000000 . .
N12 N 0.55230(12) 0.84258(15) 0.14528(11) 0.0232(3) Uani 1.000000 . .
H12a H 0.607(2) 0.921(3) 0.1320(17) 0.041(6) Uani 1.000000 . .
H12b H 0.591(2) 0.758(2) 0.1525(19) 0.043(6) Uani 1.000000 . .
N13 N 0.23266(10) 0.45515(10) 0.33040(8) 0.0154(2) Uani 1.000000 . .
N14 N 0.09549(10) 0.26469(11) 0.35443(9) 0.0175(2) Uani 1.000000 . .
N15 N 0.00436(10) 0.46234(11) 0.38002(9) 0.0178(2) Uani 1.000000 . .
N16 N 0.31567(13) 0.25630(14) 0.31977(10) 0.0206(2) Uani 1.000000 . .
H16a H 0.403(2) 0.291(2) 0.3214(18) 0.040(6) Uani 1.000000 . .
H16b H 0.3017(18) 0.166(2) 0.3294(16) 0.040(5) Uani 1.000000 . .
N17 N -0.12352(13) 0.28282(15) 0.38913(12) 0.0279(3) Uani 1.000000 . .
H17a H -0.200(2) 0.333(2) 0.405(2) 0.051(7) Uani 1.000000 . .
H17b H -0.1370(19) 0.196(2) 0.3898(17) 0.040(5) Uani 1.000000 . .
N18 N 0.13965(14) 0.63489(12) 0.37255(10) 0.0200(2) Uani 1.000000 . .
H18a H 0.063(2) 0.680(2) 0.3893(17) 0.038(5) Uani 1.000000 . .
H18b H 0.226(2) 0.671(2) 0.3721(18) 0.041(6) Uani 1.000000 . .
N19 N 0.75684(10) 0.29566(10) 0.13399(8) 0.0156(2) Uani 1.000000 . .
N20 N 0.93618(10) 0.16062(11) 0.11651(9) 0.0181(2) Uani 1.000000 . .
N21 N 0.72271(10) 0.07538(11) 0.12766(9) 0.0177(2) Uani 1.000000 . .
N22 N 0.96733(14) 0.37260(14) 0.11903(11) 0.0268(3) Uani 1.000000 . .
H22a H 1.057(2) 0.359(2) 0.1132(19) 0.045(6) Uani 1.000000 . .
H22b H 0.937(2) 0.455(2) 0.134(2) 0.047(7) Uani 1.000000 . .
N23 N 0.89762(15) -0.05324(13) 0.11991(11) 0.0230(3) Uani 1.000000 . .
H23a H 0.986(2) -0.066(2) 0.1183(17) 0.044(6) Uani 1.000000 . .
H23b H 0.842(2) -0.124(2) 0.1203(18) 0.042(5) Uani 1.000000 . .
N24 N 0.55295(12) 0.20717(15) 0.13930(10) 0.0229(2) Uani 1.000000 . .
H24a H 0.503(2) 0.133(2) 0.1357(16) 0.036(5) Uani 1.000000 . .
H24b H 0.5158(19) 0.288(2) 0.1502(17) 0.036(5) Uani 1.000000 . .
C1 C 0.70732(12) 0.96029(13) 0.38391(10) 0.0155(2) Uani 1.000000 . .
C2 C 0.91869(13) 0.92255(13) 0.38693(11) 0.0190(3) Uani 1.000000 . .
C3 C 0.78168(12) 0.75299(13) 0.39421(10) 0.0158(2) Uani 1.000000 . .
C4 C 0.22843(12) 0.77732(12) 0.13488(10) 0.0150(2) Uani 1.000000 . .
C5 C 0.26439(13) 0.99617(13) 0.11173(10) 0.0177(3) Uani 1.000000 . .
C6 C 0.42925(12) 0.86043(13) 0.13588(10) 0.0162(2) Uani 1.000000 . .
C7 C 0.21186(12) 0.32616(12) 0.33554(9) 0.0149(2) Uani 1.000000 . .
C8 C -0.00541(12) 0.33869(13) 0.37307(10) 0.0176(3) Uani 1.000000 . .
C9 C 0.12461(12) 0.51511(12) 0.36157(9) 0.0152(2) Uani 1.000000 . .
C10 C 0.88549(12) 0.27351(13) 0.12395(10) 0.0168(2) Uani 1.000000 . .
C11 C 0.85095(12) 0.06325(12) 0.12126(10) 0.0164(2) Uani 1.000000 . .
C12 C 0.67974(12) 0.19210(13) 0.13355(10) 0.0161(2) Uani 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2616(3) . ?
Zn1 Cl2 2.3151(4) . ?
Zn1 O1 1.9254(10) . ?
Zn1 N1 2.0306(11) . ?
Zn2 O1 1.9470(10) . ?
Zn2 O2 1.9456(9) . ?
Zn2 N7 2.0581(11) . ?
Zn2 N13 2.0446(10) . ?
Zn3 Cl3 2.3159(3) . ?
Zn3 Cl4 2.2458(3) . ?
Zn3 O2 1.9352(9) . ?
Zn3 N19 2.0348(11) . ?
O1 H1 0.91(2) . ?
O2 H2 0.94(2) . ?
N1 C1 1.3601(16) . ?
N1 C3 1.3661(16) . ?
N2 C1 1.3323(16) . ?
N2 C2 1.3455(17) . ?
N3 C2 1.3480(17) . ?
N3 C3 1.3337(17) . ?
N4 H4a 0.96(3) . ?
N4 H4b 0.96(2) . ?
N4 C1 1.3365(18) . ?
N5 H5a 0.99(2) . ?
N5 H5b 0.95(3) . ?
N5 C2 1.3293(18) . ?
N6 H6a 0.96(2) . ?
N6 H6b 0.98(3) . ?
N6 C3 1.3380(17) . ?
N7 C4 1.3628(16) . ?
N7 C6 1.3668(16) . ?
N8 C4 1.3299(16) . ?
N8 C5 1.3496(17) . ?
N9 C5 1.3435(17) . ?
N9 C6 1.3332(16) . ?
N10 H10a 0.97(2) . ?
N10 H10b 0.98(2) . ?
N10 C4 1.3392(17) . ?
N11 H11a 1.00(2) . ?
N11 H11b 0.94(3) . ?
N11 C5 1.3327(18) . ?
N12 H12a 0.96(3) . ?
N12 H12b 0.97(2) . ?
N12 C6 1.3347(18) . ?
N13 C7 1.3608(16) . ?
N13 C9 1.3661(16) . ?
N14 C7 1.3317(16) . ?
N14 C8 1.3522(17) . ?
N15 C8 1.3459(17) . ?
N15 C9 1.3328(16) . ?
N16 H16a 1.00(2) . ?
N16 H16b 0.93(3) . ?
N16 C7 1.3408(17) . ?
N17 H17a 0.99(2) . ?
N17 H17b 0.93(2) . ?
N17 C8 1.3288(18) . ?
N18 H18a 0.97(2) . ?
N18 H18b 0.99(2) . ?
N18 C9 1.3341(17) . ?
N19 C10 1.3639(16) . ?
N19 C12 1.3665(16) . ?
N20 C10 1.3324(16) . ?
N20 C11 1.3455(17) . ?
N21 C11 1.3460(16) . ?
N21 C12 1.3353(16) . ?
N22 H22a 0.94(2) . ?
N22 H22b 0.99(2) . ?
N22 C10 1.3355(18) . ?
N23 H23a 0.94(2) . ?
N23 H23b 0.95(2) . ?
N23 C11 1.3308(17) . ?
N24 H24a 0.96(2) . ?
N24 H24b 0.99(2) . ?
N24 C12 1.3357(17) . ?

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
_geom_angle_publ_flag
Cl2 Zn1 Cl1 104.656(13) . . ?
O1 Zn1 Cl1 107.87(3) . . ?
O1 Zn1 Cl2 104.83(4) . . ?
N1 Zn1 Cl1 117.65(3) . . ?
N1 Zn1 Cl2 104.91(3) . . ?
N1 Zn1 O1 115.51(4) . . ?
O2 Zn2 O1 113.20(4) . . ?
N7 Zn2 O1 106.20(4) . . ?
N7 Zn2 O2 108.03(4) . . ?
N13 Zn2 O1 105.62(5) . . ?
N13 Zn2 O2 111.54(4) . . ?
N13 Zn2 N7 112.20(4) . . ?
Cl4 Zn3 Cl3 106.122(13) . . ?
O2 Zn3 Cl3 102.83(3) . . ?
O2 Zn3 Cl4 111.27(3) . . ?
N19 Zn3 Cl3 103.69(3) . . ?
N19 Zn3 Cl4 116.85(3) . . ?
N19 Zn3 O2 114.36(4) . . ?
Zn2 O1 Zn1 142.93(6) . . ?
H1 O1 Zn1 112.6(16) . . ?
H1 O1 Zn2 101.5(15) . . ?
Zn3 O2 Zn2 139.56(5) . . ?
H2 O2 Zn2 101.9(13) . . ?
H2 O2 Zn3 108.2(13) . . ?
C1 N1 Zn1 121.63(8) . . ?
C3 N1 Zn1 122.26(9) . . ?
C3 N1 C1 115.16(11) . . ?
C2 N2 C1 115.77(11) . . ?
C3 N3 C2 115.64(11) . . ?
H4b N4 H4a 120.0(17) . . ?
C1 N4 H4a 118.4(13) . . ?
C1 N4 H4b 121.6(11) . . ?
H5b N5 H5a 120(2) . . ?
C2 N5 H5a 121.2(14) . . ?
C2 N5 H5b 118.9(15) . . ?
H6b N6 H6a 117.7(16) . . ?
C3 N6 H6a 115.1(10) . . ?
C3 N6 H6b 118.8(12) . . ?
C4 N7 Zn2 123.51(8) . . ?
C6 N7 Zn2 117.73(8) . . ?
C6 N7 C4 114.51(10) . . ?
C5 N8 C4 115.17(11) . . ?
C6 N9 C5 115.35(11) . . ?
H10b N10 H10a 120.2(16) . . ?
C4 N10 H10a 118.7(11) . . ?
C4 N10 H10b 120.3(11) . . ?
H11b N11 H11a 121.9(19) . . ?
C5 N11 H11a 120.2(13) . . ?
C5 N11 H11b 117.8(14) . . ?
H12b N12 H12a 119.9(17) . . ?
C6 N12 H12a 116.6(11) . . ?
C6 N12 H12b 122.6(12) . . ?
C7 N13 Zn2 125.43(8) . . ?
C9 N13 Zn2 117.82(8) . . ?
C9 N13 C7 114.86(10) . . ?
C8 N14 C7 115.03(11) . . ?
C9 N15 C8 115.44(11) . . ?
H16b N16 H16a 119.2(16) . . ?
C7 N16 H16a 119.9(11) . . ?
C7 N16 H16b 117.8(12) . . ?
H17b N17 H17a 118.3(18) . . ?
C8 N17 H17a 119.7(13) . . ?
C8 N17 H17b 121.9(13) . . ?
H18b N18 H18a 120.8(17) . . ?
C9 N18 H18a 118.0(12) . . ?
C9 N18 H18b 120.8(12) . . ?
C10 N19 Zn3 121.39(8) . . ?
C12 N19 Zn3 122.23(8) . . ?
C12 N19 C10 114.68(10) . . ?
C11 N20 C10 115.67(11) . . ?
C12 N21 C11 115.88(11) . . ?
H22b N22 H22a 117.0(17) . . ?
C10 N22 H22a 119.6(12) . . ?
C10 N22 H22b 122.4(12) . . ?
H23b N23 H23a 119.3(18) . . ?
C11 N23 H23a 119.9(13) . . ?
C11 N23 H23b 120.8(13) . . ?
H24b N24 H24a 124.2(17) . . ?
C12 N24 H24a 115.9(12) . . ?
C12 N24 H24b 119.9(12) . . ?
N2 C1 N1 124.33(11) . . ?
N4 C1 N1 118.52(12) . . ?
N4 C1 N2 117.15(12) . . ?
N3 C2 N2 124.85(12) . . ?
N5 C2 N2 116.82(13) . . ?
N5 C2 N3 118.32(13) . . ?
N3 C3 N1 124.18(12) . . ?
N6 C3 N1 118.40(12) . . ?
N6 C3 N3 117.40(12) . . ?
N8 C4 N7 124.44(12) . . ?
N10 C4 N7 117.68(12) . . ?
N10 C4 N8 117.88(12) . . ?
N9 C5 N8 125.05(12) . . ?
N11 C5 N8 117.15(13) . . ?
N11 C5 N9 117.77(13) . . ?
N9 C6 N7 124.30(11) . . ?
N12 C6 N7 117.99(12) . . ?
N12 C6 N9 117.69(12) . . ?
N14 C7 N13 124.55(11) . . ?
N16 C7 N13 117.78(12) . . ?
N16 C7 N14 117.68(12) . . ?
N15 C8 N14 125.22(12) . . ?
N17 C8 N14 117.15(13) . . ?
N17 C8 N15 117.60(12) . . ?
N15 C9 N13 124.01(11) . . ?
N18 C9 N13 118.27(12) . . ?
N18 C9 N15 117.71(12) . . ?
N20 C10 N19 124.70(12) . . ?
N22 C10 N19 117.97(12) . . ?
N22 C10 N20 117.31(12) . . ?
N21 C11 N20 124.70(11) . . ?
N23 C11 N20 117.18(12) . . ?
N23 C11 N21 118.12(13) . . ?
N21 C12 N19 124.26(11) . . ?
N24 C12 N19 118.60(12) . . ?
N24 C12 N21 117.14(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl2 0.91(2) 2.27(3) 3.0652(11) 145(2) 2_666
O2 H2 Cl3 0.94(2) 2.25(2) 3.0923(10) 149.1(18) 2_665
N4 H4a Cl1 0.96(3) 2.28(3) 3.2309(16) 170.9(18) .
N4 H4b Cl2 0.96(2) 2.38(2) 3.2915(14) 157.3(16) 2_676
N5 H5a N14 0.99(2) 2.09(3) 3.0737(19) 178(2) 1_665
N5 H5b Cl1 0.95(3) 2.47(3) 3.2725(14) 142.2(19) 1_655
N6 H6a N15 0.96(2) 2.15(2) 3.1124(18) 177.7(16) 1_655
N6 H6b O1 0.98(3) 2.34(3) 3.2392(18) 151.8(17) .
N10 H10b Cl3 0.98(2) 2.34(2) 3.2847(15) 162.2(18) 2_665
N11 H11a Cl3 1.00(2) 2.43(2) 3.2843(14) 144.1(17) 2_675
N11 H11b N20 0.94(3) 2.05(3) 2.9913(18) 172(2) 1_465
N12 H12a N21 0.96(3) 2.02(3) 2.9714(18) 171.0(19) 1_565
N16 H16a Cl2 1.00(2) 2.45(2) 3.3677(15) 152.0(19) 2_666
N17 H17a Cl2 0.99(2) 2.44(2) 3.2903(14) 143.3(17) 2_566
N17 H17b N2 0.93(2) 2.05(2) 2.9824(19) 175.3(18) 1_445
N18 H18a N3 0.97(2) 2.08(3) 3.0378(18) 169.0(19) 1_455
N18 H18b O1 0.99(2) 2.64(2) 3.4763(19) 142.9(16) .
N22 H22a Cl3 0.94(2) 2.48(2) 3.3597(15) 154.5(17) 2_765
N22 H22b Cl4 0.99(2) 2.30(2) 3.2651(16) 162.8(18) .
N23 H23a N8 0.94(2) 2.08(2) 3.0191(18) 176.7(18) 1_645
N23 H23b Cl4 0.95(2) 2.57(2) 3.3963(14) 145.9(17) 1_545
N24 H24a N9 0.96(2) 2.10(2) 3.0602(18) 174.0(18) 1_545
N24 H24b O2 0.99(2) 2.17(2) 3.1102(18) 158.6(17) .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 N2 171.72(9) . . . . ?
Zn1 N1 C1 N4 -8.07(11) . . . . ?
Zn1 N1 C3 N3 -170.05(9) . . . . ?
Zn1 N1 C3 N6 8.39(11) . . . . ?
Zn2 N7 C4 N8 144.51(10) . . . . ?
Zn2 N7 C4 N10 -34.69(11) . . . . ?
Zn2 N7 C6 N9 -151.89(9) . . . . ?
Zn2 N7 C6 N12 26.64(11) . . . . ?
Zn2 N13 C7 N14 -154.40(10) . . . . ?
Zn2 N13 C7 N16 25.09(11) . . . . ?
Zn2 N13 C9 N15 154.67(9) . . . . ?
Zn2 N13 C9 N18 -24.08(10) . . . . ?
Zn3 N19 C10 N20 -166.99(9) . . . . ?
Zn3 N19 C10 N22 11.55(11) . . . . ?
Zn3 N19 C12 N21 167.66(9) . . . . ?
Zn3 N19 C12 N24 -12.30(11) . . . . ?
N1 C1 N2 C2 -1.79(15) . . . . ?
N1 C3 N3 C2 -1.19(15) . . . . ?
N2 C1 N1 C3 2.62(15) . . . . ?
N2 C2 N3 C3 2.17(16) . . . . ?
N3 C2 N2 C1 -0.76(17) . . . . ?
N3 C3 N1 C1 -1.02(15) . . . . ?
N4 C1 N1 C3 -177.17(12) . . . . ?
N4 C1 N2 C2 178.00(13) . . . . ?
N5 C2 N2 C1 178.93(13) . . . . ?
N5 C2 N3 C3 -177.51(14) . . . . ?
N6 C3 N1 C1 177.41(12) . . . . ?
N6 C3 N3 C2 -179.64(12) . . . . ?
N7 C4 N8 C5 7.61(15) . . . . ?
N7 C6 N9 C5 3.39(15) . . . . ?
N8 C4 N7 C6 -11.71(15) . . . . ?
N8 C5 N9 C6 -8.27(16) . . . . ?
N9 C5 N8 C4 3.09(16) . . . . ?
N9 C6 N7 C4 5.79(15) . . . . ?
N10 C4 N7 C6 169.09(12) . . . . ?
N10 C4 N8 C5 -173.19(12) . . . . ?
N11 C5 N8 C4 -178.80(13) . . . . ?
N11 C5 N9 C6 173.64(14) . . . . ?
N12 C6 N7 C4 -175.68(13) . . . . ?
N12 C6 N9 C5 -175.14(13) . . . . ?
N13 C7 N14 C8 -2.59(15) . . . . ?
N13 C9 N15 C8 4.53(15) . . . . ?
N14 C7 N13 C9 9.50(15) . . . . ?
N14 C8 N15 C9 3.47(16) . . . . ?
N15 C8 N14 C7 -4.41(16) . . . . ?
N15 C9 N13 C7 -10.53(15) . . . . ?
N16 C7 N13 C9 -171.01(12) . . . . ?
N16 C7 N14 C8 177.92(12) . . . . ?
N17 C8 N14 C7 177.95(13) . . . . ?
N17 C8 N15 C9 -178.90(13) . . . . ?
N18 C9 N13 C7 170.73(12) . . . . ?
N18 C9 N15 C8 -176.72(12) . . . . ?
N19 C10 N20 C11 -1.13(16) . . . . ?
N19 C12 N21 C11 -0.39(15) . . . . ?
N20 C10 N19 C12 -1.52(16) . . . . ?
N20 C11 N21 C12 -2.68(16) . . . . ?
N21 C11 N20 C10 3.40(16) . . . . ?
N21 C12 N19 C10 2.33(15) . . . . ?
N22 C10 N19 C12 177.02(13) . . . . ?
N22 C10 N20 C11 -179.68(13) . . . . ?
N23 C11 N20 C10 -176.32(13) . . . . ?
N23 C11 N21 C12 177.03(13) . . . . ?
N24 C12 N19 C10 -177.63(13) . . . . ?
N24 C12 N21 C11 179.57(12) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_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 2.636
_oxdiff_exptl_absorpt_empirical_full_min 0.478
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
H2 0.0100

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mg_zncl2mel1_v5
_database_code_depnum_ccdc_archive 'CCDC 2407677'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H6 Cl3 N6 Zn, C3 H7 N6'
_chemical_formula_sum            'C6 H13 Cl3 N12 Zn'
_chemical_formula_weight         425.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H13 N12 Cl3 Zn1 '
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.1055(4)
_cell_length_b                   18.3525(5)
_cell_length_c                   6.6402(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1475.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    150.00(18)
_cell_measurement_theta_max      77.9450
_cell_measurement_theta_min      4.3440
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    7.493
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0056
0 1 0 0.0056
-1 0 0 0.0111
1 0 0 0.0074
0 0 -1 0.0527
0 0 1 0.0280

_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0006 -1.0003 -0.0005 0.0015 -0.0837 -0.0059
0.0006 1.0003 0.0005 -0.0015 0.0837 0.0059
-0.9998 0.0000 0.0001 -0.1255 -0.0008 -0.0213
0.9998 -0.0000 -0.0001 0.1255 0.0008 0.0213
0.0001 -0.0007 -0.9999 0.0388 0.0163 -0.2281
-0.0001 0.0007 0.9999 -0.0388 -0.0163 0.2281

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13315
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.344
_diffrn_reflns_theta_min         4.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  23.00   0.50    8.00    --  -49.68  14.00 107.00   94
  2  ω    -21.00  24.00   0.50    8.00    --   49.68 -14.00 -63.00   90
  3  ω   -161.00 -85.00   0.50   23.00    --  -90.00 -14.00 -63.00  152
  4  ω    -87.00 -20.00   0.50   23.00    --  -90.00 126.00 -50.00  134
  5  ω     42.00 113.00   0.50   23.00    --  111.50-126.00-127.00  142
  6  ω     44.00 109.00   0.50   23.00    --  111.50-114.00 134.00  130
  7  ω    108.00 178.00   0.50   23.00    --  111.50  14.00 107.00  140
  8  ω    -26.00  22.00   0.50    8.00    --  -49.68  19.00-120.00   96
  9  ω    -26.00  22.00   0.50    8.00    --  -49.68  19.00 150.00   96
 10  ω     34.00  92.00   0.50    8.00    --   49.68-125.00-120.00  116
 11  ω     41.00  71.00   0.50   23.00    --  111.50 -61.00 -60.00   60
 12  ω     41.00  71.00   0.50   23.00    --  111.50 -61.00-150.00   60
 13  ω     41.00 106.00   0.50   23.00    --  111.50 -77.00 -90.00  130
 14  ω     63.00 118.00   0.50   23.00    --  111.50   0.00-120.00  110
 15  ω     41.00 106.00   0.50   23.00    --  111.50 -77.00-180.00  130
 16  ω    104.00 178.00   0.50   23.00    --  111.50  45.00  30.00  148
 17  ω     63.00 118.00   0.50   23.00    --  111.50   0.00  90.00  110
 18  ω     43.00 111.00   0.50   23.00    --  111.50-125.00-150.00  136
 19  ω     92.00 178.00   0.50   23.00    --  111.50  77.00 -90.00  172
 20  ω     92.00 178.00   0.50   23.00    --  111.50  77.00 -90.00  172
 21  ω     41.00  86.00   0.50   23.00    --  111.50 -94.00 120.00   90
 22  ω     81.00 106.00   0.50   23.00    --  111.50 -94.00 120.00   50
 23  ω     44.00  70.00   0.50   23.00    --  111.50 -77.00-180.00   52
 24  ω     41.00  66.00   0.50   23.00    --  111.50 -61.00  30.00   50
 25  ω     50.00 102.00   0.50   23.00    --  111.50 -77.00   0.00  104
 26  ω     42.00  67.00   0.50   23.00    --  111.50 -61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1254929000
_diffrn_orient_matrix_UB_12      -0.0015251000
_diffrn_orient_matrix_UB_13      -0.0388277000
_diffrn_orient_matrix_UB_21      0.0007672000
_diffrn_orient_matrix_UB_22      0.0837266000
_diffrn_orient_matrix_UB_23      -0.0163519000
_diffrn_orient_matrix_UB_31      0.0213496000
_diffrn_orient_matrix_UB_32      0.0057348000
_diffrn_orient_matrix_UB_33      0.2280948000
_diffrn_oxdiff_digest_hkl        
;
433de86d1e05fe662e578125027c3b42e3ea7d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.450
_reflns_Friedel_fraction_full    0.581
_reflns_Friedel_fraction_max     0.527
_reflns_number_gt                2196
_reflns_number_total             2486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.039
_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)+(0.0591P)²+1.3607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Sof(Cl3B)=1-FVAR(1)
 Sof(Cl3A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N7(H7)
4.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25536(5) 0.54282(3) 0.75386(18) 0.01420(19) Uani 1 1 d . . . . .
Cl1 Cl 0.09920(9) 0.50965(7) 0.9190(2) 0.0201(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40476(8) 0.50389(6) 0.9331(2) 0.0175(3) Uani 1 1 d . . . . .
Cl3A Cl 0.2712(4) 0.49817(8) 0.4378(3) 0.0216(7) Uani 0.932(15) 1 d . . P A 1
Cl3B Cl 0.224(4) 0.4996(11) 0.444(5) 0.011(6) Uani 0.068(15) 1 d . U P A 2
N1 N 0.2594(3) 0.6529(2) 0.7022(7) 0.0125(9) Uani 1 1 d . . . . .
N2 N 0.3600(3) 0.7611(2) 0.6256(7) 0.0147(9) Uani 1 1 d . . . . .
N3 N 0.1629(3) 0.7638(2) 0.6305(7) 0.0156(9) Uani 1 1 d . . . . .
N4 N 0.4516(3) 0.6551(2) 0.6906(7) 0.0167(9) Uani 1 1 d . . . . .
H4A H 0.514104 0.678604 0.671869 0.020 Uiso 1 1 calc R U . . .
H4B H 0.452304 0.608496 0.721362 0.020 Uiso 1 1 calc R U . . .
N5 N 0.2636(4) 0.8667(2) 0.5773(9) 0.0207(10) Uani 1 1 d . . . . .
H5A H 0.201129 0.890908 0.567155 0.025 Uiso 1 1 calc R U . . .
H5B H 0.327016 0.889720 0.564280 0.025 Uiso 1 1 calc R U . . .
N6 N 0.0692(3) 0.6574(2) 0.6709(8) 0.0202(10) Uani 1 1 d . . . . .
H6A H 0.007451 0.681438 0.649013 0.024 Uiso 1 1 calc R U . . .
H6B H 0.067208 0.610236 0.694789 0.024 Uiso 1 1 calc R U . . .
N7 N 0.3920(4) 0.6548(3) 0.1953(8) 0.0214(10) Uani 1 1 d . . . . .
H7 H 0.391497 0.608156 0.225914 0.026 Uiso 1 1 calc R U . . .
N8 N 0.4951(4) 0.7604(2) 0.1337(7) 0.0184(10) Uani 1 1 d . . . . .
N9 N 0.2945(4) 0.7626(3) 0.1289(8) 0.0207(10) Uani 1 1 d . . . . .
N10 N 0.5833(4) 0.6522(3) 0.1737(10) 0.0287(13) Uani 1 1 d . . . . .
H10A H 0.647471 0.673645 0.154677 0.034 Uiso 1 1 calc R U . . .
H10B H 0.580490 0.604982 0.196676 0.034 Uiso 1 1 calc R U . . .
N11 N 0.3975(4) 0.8652(3) 0.0703(10) 0.0258(12) Uani 1 1 d . . . . .
H11A H 0.335319 0.889478 0.055051 0.031 Uiso 1 1 calc R U . . .
H11B H 0.461194 0.887848 0.058064 0.031 Uiso 1 1 calc R U . . .
N12 N 0.2023(4) 0.6572(3) 0.2009(8) 0.0240(11) Uani 1 1 d . . . . .
H12A H 0.139424 0.680806 0.187740 0.029 Uiso 1 1 calc R U . . .
H12B H 0.202171 0.610551 0.231344 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3556(4) 0.6903(3) 0.6726(8) 0.0123(10) Uani 1 1 d . . . . .
C2 C 0.2623(4) 0.7954(3) 0.6123(9) 0.0159(10) Uani 1 1 d . . . . .
C3 C 0.1651(4) 0.6921(3) 0.6677(8) 0.0137(10) Uani 1 1 d . . . . .
C4 C 0.4912(5) 0.6908(3) 0.1676(10) 0.0212(12) Uani 1 1 d . . . . .
C5 C 0.3951(4) 0.7951(3) 0.1115(10) 0.0205(11) Uani 1 1 d . . . . .
C6 C 0.2958(5) 0.6915(3) 0.1753(9) 0.0225(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2685(14) . ?
Zn1 Cl2 2.2799(14) . ?
Zn1 Cl3A 2.261(2) . ?
Zn1 Cl3B 2.24(3) . ?
Zn1 N1 2.050(4) . ?
N1 C1 1.365(6) . ?
N1 C3 1.369(6) . ?
N2 C1 1.337(7) . ?
N2 C2 1.342(6) . ?
N3 C2 1.341(6) . ?
N3 C3 1.339(7) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C1 1.335(6) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C2 1.330(7) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C3 1.325(6) . ?
N7 H7 0.8800 . ?
N7 C4 1.383(8) . ?
N7 C6 1.351(8) . ?
N8 C4 1.299(7) . ?
N8 C5 1.376(7) . ?
N9 C5 1.360(7) . ?
N9 C6 1.342(8) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C4 1.322(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C5 1.315(7) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N12 C6 1.306(8) . ?

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
_geom_angle_publ_flag
Cl1 Zn1 Cl2 108.95(6) . . ?
Cl3A Zn1 Cl1 114.97(11) . . ?
Cl3A Zn1 Cl2 107.68(12) . . ?
Cl3B Zn1 Cl1 102.1(11) . . ?
Cl3B Zn1 Cl2 120.1(10) . . ?
N1 Zn1 Cl1 111.44(12) . . ?
N1 Zn1 Cl2 112.15(12) . . ?
N1 Zn1 Cl3A 101.52(15) . . ?
N1 Zn1 Cl3B 101.5(6) . . ?
C1 N1 Zn1 122.7(3) . . ?
C1 N1 C3 115.0(4) . . ?
C3 N1 Zn1 121.7(3) . . ?
C1 N2 C2 115.8(4) . . ?
C3 N3 C2 115.0(4) . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C3 N6 H6A 120.0 . . ?
C3 N6 H6B 120.0 . . ?
C4 N7 H7 120.1 . . ?
C6 N7 H7 120.1 . . ?
C6 N7 C4 119.8(5) . . ?
C4 N8 C5 116.2(5) . . ?
C6 N9 C5 115.8(5) . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C5 N11 H11A 120.0 . . ?
C5 N11 H11B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C6 N12 H12A 120.0 . . ?
C6 N12 H12B 120.0 . . ?
N2 C1 N1 123.8(4) . . ?
N4 C1 N1 119.1(4) . . ?
N4 C1 N2 117.1(4) . . ?
N3 C2 N2 125.6(5) . . ?
N5 C2 N2 117.5(5) . . ?
N5 C2 N3 116.8(5) . . ?
N3 C3 N1 124.3(5) . . ?
N6 C3 N1 118.4(4) . . ?
N6 C3 N3 117.3(4) . . ?
N8 C4 N7 121.7(5) . . ?
N8 C4 N10 120.1(6) . . ?
N10 C4 N7 118.2(5) . . ?
N9 C5 N8 125.1(5) . . ?
N11 C5 N8 117.1(5) . . ?
N11 C5 N9 117.8(5) . . ?
N9 C6 N7 121.1(5) . . ?
N12 C6 N7 119.6(5) . . ?
N12 C6 N9 119.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A N3 0.88 2.11 2.986(6) 179.0 3_565 yes
N4 H4B Cl2 0.88 2.45 3.258(5) 153.3 . yes
N5 H5A Cl2 0.88 2.60 3.378(5) 148.7 4_554 yes
N5 H5B Cl1 0.88 2.56 3.278(5) 138.8 4_554 yes
N6 H6A N2 0.88 2.08 2.956(6) 174.8 3_465 yes
N6 H6B Cl1 0.88 2.40 3.193(5) 149.6 . yes
N7 H7 Cl2 0.88 2.73 3.275(5) 121.1 1_554 yes
N10 H10A N9 0.88 2.14 3.012(7) 172.7 3_565 yes
N10 H10B Cl2 0.88 2.55 3.345(6) 151.2 2_664 yes
N11 H11A Cl3A 0.88 2.50 3.301(6) 151.7 4_554 yes
N11 H11A Cl3B 0.88 2.27 2.99(3) 139.5 4_554 yes
N11 H11B Cl1 0.88 2.68 3.500(5) 155.5 3_564 yes
N12 H12A N8 0.88 2.08 2.962(6) 175.3 3_465 yes
N12 H12B Cl3A 0.88 2.61 3.419(6) 152.6 . yes
N12 H12B Cl3B 0.88 2.49 3.32(2) 157.7 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 N2 175.5(4) . . . . ?
Zn1 N1 C1 N4 -4.5(7) . . . . ?
Zn1 N1 C3 N3 -179.1(4) . . . . ?
Zn1 N1 C3 N6 0.9(7) . . . . ?
C1 N1 C3 N3 -7.6(8) . . . . ?
C1 N1 C3 N6 172.4(5) . . . . ?
C1 N2 C2 N3 -4.0(9) . . . . ?
C1 N2 C2 N5 176.2(5) . . . . ?
C2 N2 C1 N1 1.3(8) . . . . ?
C2 N2 C1 N4 -178.7(5) . . . . ?
C2 N3 C3 N1 5.2(8) . . . . ?
C2 N3 C3 N6 -174.7(5) . . . . ?
C3 N1 C1 N2 4.0(8) . . . . ?
C3 N1 C1 N4 -175.9(5) . . . . ?
C3 N3 C2 N2 0.9(9) . . . . ?
C3 N3 C2 N5 -179.3(5) . . . . ?
C4 N7 C6 N9 -0.1(9) . . . . ?
C4 N7 C6 N12 179.8(6) . . . . ?
C4 N8 C5 N9 2.3(9) . . . . ?
C4 N8 C5 N11 -177.8(6) . . . . ?
C5 N8 C4 N7 -4.9(8) . . . . ?
C5 N8 C4 N10 174.2(6) . . . . ?
C5 N9 C6 N7 -2.4(9) . . . . ?
C5 N9 C6 N12 177.8(6) . . . . ?
C6 N7 C4 N8 4.0(9) . . . . ?
C6 N7 C4 N10 -175.1(6) . . . . ?
C6 N9 C5 N8 1.3(9) . . . . ?
C6 N9 C5 N11 -178.6(6) . . . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cb94_v5_v1_abs2
_database_code_depnum_ccdc_archive 'CCDC 2438541'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H6 Br3 N6 Zn, C3 H7 N6'
_chemical_formula_sum            'C6 H13 Br3 N12 Zn'
_chemical_formula_weight         558.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H13 N12 Zn1 Br3 '
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.1482(2)
_cell_length_b                   18.8376(3)
_cell_length_c                   6.82630(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1562.15(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      79.0150
_cell_measurement_theta_min      4.3110
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    11.347
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0242
0 0 -1 0.0158
0 -1 0 0.0092
0 1 0 0.0044
2 1 0 0.0122
-2 -1 0 0.0142

_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0009 -0.0013 0.9992 -0.1013 0.1973 -0.0409
0.0009 0.0013 -0.9992 0.1013 -0.1973 0.0409
-0.0024 -0.9988 -0.0003 -0.0710 -0.0388 -0.0113
0.0024 0.9988 0.0003 0.0710 0.0388 0.0113
2.0040 0.9892 0.0007 0.0186 0.0631 0.2585
-2.0040 -0.9892 -0.0007 -0.0186 -0.0631 -0.2585

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            58528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.813
_diffrn_reflns_theta_min         4.331
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -8.00   0.50    3.00    --  -49.70 117.00-107.00  142
  2  ω    -12.00  13.00   0.50    3.00    --  -49.70  17.00  60.00   50
  3  ω    -22.00  23.00   0.50    3.00    --   49.70 -17.00-108.00   90
  4  ω     59.00  84.00   0.50    3.00    --   49.70  17.00  60.00   50
  5  ω    -54.00 -29.00   0.50    6.00    --  -90.00 117.00-107.00   50
  6  ω   -158.00-132.00   0.50    6.00    --  -90.00-113.00  71.00   52
  7  ω    114.00 140.00   0.50    6.00    --  111.50  17.00  60.00   52
  8  ω     63.00  89.00   0.50    6.00    --  111.50-113.00  71.00   52
  9  ω     68.00 103.00   0.50    6.00    --  111.50-117.00 165.00   70
 10  ω    116.00 146.00   0.50    6.00    --  111.50 117.00-107.00   60
 11  ω    -26.00  22.00   0.50    3.00    --  -49.70  19.00-150.00   96
 12  ω    -24.00  21.00   0.50    3.00    --  -49.70  19.00 -90.00   90
 13  ω    147.00 173.00   0.50    6.00    --  111.50  61.00 150.00   52
 14  ω     78.00 103.00   0.50    6.00    --  111.50 -77.00-180.00   50
 15  ω     86.00 111.00   0.50    6.00    --  111.50-125.00-120.00   50
 16  ω    104.00 178.00   0.50    6.00    --  111.50  45.00  60.00  148
 17  ω     41.00  71.00   0.50    6.00    --  111.50 -61.00 -90.00   60
 18  ω     46.00  76.00   0.50    6.00    --  111.50-125.00-180.00   60
 19  ω     67.00 100.00   0.50    6.00    --  111.50 -77.00 -30.00   66
 20  ω     44.00  73.00   0.50    6.00    --  111.50-125.00-120.00   58
 21  ω    105.00 154.00   0.50    6.00    --  111.50  45.00  90.00   98
 22  ω     49.00  86.00   0.50    6.00    --  111.50 -77.00 -90.00   74
 23  ω     49.00 102.00   0.50    6.00    --  111.50 -77.00 150.00  106
 24  ω     45.00  71.00   0.50    6.00    --  111.50-125.00 -60.00   52
 25  ω    125.00 160.00   0.50    6.00    --  111.50  15.00-150.00   70
 26  ω     79.00 106.00   0.50    6.00    --  111.50 -94.00 150.00   54
 27  ω     62.00 111.00   0.50    6.00    --  111.50-125.00 150.00   98
 28  ω     63.00 102.00   0.50    6.00    --  111.50   0.00 -30.00   78
 29  ω    106.00 150.00   0.50    6.00    --  111.50  77.00 -60.00   88
 30  ω     51.00  77.00   0.50    6.00    --  111.50 -82.00  71.32   52
 31  ω    101.00 126.00   0.50    6.00    --  111.50 -82.00  71.32   50
 32  ω    128.00 177.00   0.50    6.00    --  111.50  15.00-180.00   98
 33  ω     41.00  68.00   0.50    6.00    --  111.50 -61.00 -30.00   54
 34  ω     49.00  74.00   0.50    6.00    --  111.50 -77.00-150.00   50
 35  ω     98.00 127.00   0.50    6.00    --  111.50  61.00 150.00   58
 36  ω     57.00 104.00   0.50    6.00    --  111.50 -77.00 -60.00   94
 37  ω     76.00 101.00   0.50    6.00    --  111.50 -94.00-120.00   50
 38  ω     48.00  74.00   0.50    6.00    --  111.50 -79.00 -37.69   52
 39  ω    101.00 126.00   0.50    6.00    --  111.50 -79.00 -37.69   50
 40  ω     60.00  86.00   0.50    6.00    --  111.50 -81.00 -29.66   52
 41  ω    107.00 133.00   0.50    6.00    --  111.50 -81.00 -29.66   52
 42  ω     41.00  70.00   0.50    6.00    --  111.50 -61.00  60.00   58
 43  ω    -68.00 -31.00   0.50    3.00    --  -49.70 -77.00 -60.00   74
 44  ω    -68.00 -33.00   0.50    3.00    --  -49.70  77.00-120.00   70
 45  ω    -67.00 -32.00   0.50    3.00    --  -49.70 -77.00 -30.00   70
 46  ω   -116.00 -90.00   0.50    3.00    --  -49.70 -77.00 -30.00   52
 47  ω   -105.00 -54.00   0.50    3.00    --  -49.70 -19.00  90.00  102
 48  ω   -119.00 -82.00   0.50    3.00    --  -49.70 -77.00 -90.00   74
 49  ω    -86.00 -54.00   0.50    3.00    --  -49.70 -37.00   0.00   64
 50  ω    -57.00 -30.00   0.50    3.00    --  -49.70 -77.00-120.00   54
 51  ω   -106.00 -51.00   0.50    3.00    --  -49.70 -19.00-180.00  110
 52  ω    -57.00 -31.00   0.50    3.00    --  -49.70 -77.00  30.00   52
 53  ω    -57.00 -31.00   0.50    3.00    --  -49.70 -77.00   0.00   52
 54  ω    -67.00 -31.00   0.50    3.00    --  -49.70 -77.00-150.00   72
 55  ω    -60.00 -31.00   0.50    3.00    --  -49.70 -77.00  90.00   58
 56  ω    -65.00 -38.00   0.50    3.00    --  -49.70 -57.00 120.00   54
 57  ω    -66.00 -31.00   0.50    3.00    --  -49.70 -77.00 -90.00   70
 58  ω    -69.00 -38.00   0.50    3.00    --  -49.70 -57.00-180.00   62
 59  ω    -57.00 -31.00   0.50    3.00    --  -49.70 -77.00 150.00   52
 60  ω    -62.00 -30.00   0.50    3.00    --  -49.70 -77.00 120.00   64
 61  ω    -66.00 -30.00   0.50    3.00    --  -49.70 -77.00-180.00   72
 62  ω    -63.00 -31.00   0.50    3.00    --  -49.70 -77.00  60.00   64
 63  ω     38.00  77.00   0.50    3.00    --   49.70  57.00-150.00   78
 64  ω     36.00  91.00   0.50    3.00    --   49.70-125.00  90.00  110
 65  ω     51.00  78.00   0.50    3.00    --   49.70  37.00-120.00   54
 66  ω     45.00  91.00   0.50    3.00    --   49.70  37.00  90.00   92
 67  ω    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  72.37   52
 68  ω    -99.00 -74.00   0.50    6.00    --  -90.00 -67.00 120.50   50
 69  ω   -101.00 -75.00   0.50    6.00    --  -90.00 -65.00 147.48   52
 70  ω   -103.00 -73.00   0.50    6.00    --  -90.00 -72.00 -16.65   60
 71  ω    -99.00 -70.00   0.50    6.00    --  -90.00 -77.00   0.00   58
 72  ω   -158.00-132.00   0.50    6.00    --  -90.00 -72.00  20.24   52
 73  ω    -98.00 -71.00   0.50    6.00    --  -90.00 -76.00-115.40   54
 74  ω   -121.00 -75.00   0.50    6.00    --  -90.00 -65.00 -42.38   92
 75  ω   -102.00 -76.00   0.50    6.00    --  -90.00 -65.00 152.88   52
 76  ω    -98.00 -73.00   0.50    6.00    --  -90.00 -70.00 -92.79   50
 77  ω    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00 -90.00   52
 78  ω   -100.00 -74.00   0.50    6.00    --  -90.00 -74.00-100.82   52
 79  ω    -99.00 -73.00   0.50    6.00    --  -90.00 -72.00  46.65   52
 80  ω    -96.00 -71.00   0.50    6.00    --  -90.00 -75.00-166.05   50
 81  ω   -102.00 -77.00   0.50    6.00    --  -90.00 -61.00 120.00   50
 82  ω    -95.00 -70.00   0.50    6.00    --  -90.00 -77.00-150.00   50
 83  ω   -100.00 -74.00   0.50    6.00    --  -90.00 -67.00  31.17   52
 84  ω    -97.00 -71.00   0.50    6.00    --  -90.00 -77.00 -60.00   52
 85  ω    -98.00 -72.00   0.50    6.00    --  -90.00 -75.00 103.38   52
 86  ω   -102.00 -76.00   0.50    6.00    --  -90.00 -77.00 120.00   52
 87  ω    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00 -47.15   52
 88  ω    -95.00 -70.00   0.50    6.00    --  -90.00 -77.00-180.00   50
 89  ω    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  17.88   52
 90  ω    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00 -41.50   52
 91  ω    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00 150.00   52
 92  ω    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00 117.00   52
 93  ω    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00  20.24   52
 94  ω   -101.00 -75.00   0.50    6.00    --  -90.00 -66.00-141.46   52
 95  ω    -97.00 -71.00   0.50    6.00    --  -90.00 -75.00 -79.06   52
 96  ω    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  90.00   52
 97  ω   -104.00 -78.00   0.50    6.00    --  -90.00 -62.00 -38.70   52
 98  ω    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  60.00   52
 99  ω    103.00 134.00   0.50    6.00    --  111.50  61.00 -30.00   62
100  ω     81.00 106.00   0.50    6.00    --  111.50 -94.00-150.00   50
101  ω    118.00 162.00   0.50    6.00    --  111.50  30.00 -90.00   88
102  ω     95.00 153.00   0.50    6.00    --  111.50 125.00   0.00  116
103  ω     41.00  71.00   0.50    6.00    --  111.50 -94.00-150.00   60
104  ω    103.00 142.00   0.50    6.00    --  111.50  61.00-150.00   78
105  ω     99.00 155.00   0.50    6.00    --  111.50  61.00  60.00  112
106  ω    136.00 175.00   0.50    6.00    --  111.50  45.00 -30.00   78
107  ω    153.00 178.00   0.50    6.00    --  111.50  77.00 150.00   50
108  ω    114.00 142.00   0.50    6.00    --  111.50  30.00  30.00   56
109  ω     93.00 134.00   0.50    6.00    --  111.50  77.00 150.00   82
110  ω     45.00  71.00   0.50    6.00    --  111.50-125.00 120.00   52
111  ω     92.00 153.00   0.50    6.00    --  111.50  77.00   0.00  122
112  ω    111.00 149.00   0.50    6.00    --  111.50  61.00 120.00   76
113  ω     98.00 156.00   0.50    6.00    --  111.50  61.00 -90.00  116
114  ω    107.00 142.00   0.50    6.00    --  111.50  15.00 -60.00   70
115  ω     59.00 105.00   0.50    6.00    --  111.50 -94.00 -90.00   92
116  ω    140.00 165.00   0.50    6.00    --  111.50  61.00  30.00   50
117  ω    101.00 126.00   0.50    6.00    --  111.50  61.00  30.00   50
118  ω     48.00  74.00   0.50    6.00    --  111.50 -94.00  30.00   52
119  ω    149.00 178.00   0.50    6.00    --  111.50  77.00-180.00   58
120  ω    108.00 150.00   0.50    6.00    --  111.50  45.00 150.00   84
121  ω     92.00 130.00   0.50    6.00    --  111.50  77.00-180.00   76
122  ω     99.00 155.00   0.50    6.00    --  111.50  61.00-120.00  112
123  ω    150.00 177.00   0.50    6.00    --  111.50  57.00 178.14   54
124  ω    144.00 176.00   0.50    6.00    --  111.50  77.00 120.00   64
125  ω     92.00 118.00   0.50    6.00    --  111.50  77.00 120.00   52
126  ω    106.00 132.00   0.50    6.00    --  111.50  57.00 178.14   52
127  ω     41.00  66.00   0.50    6.00    --  111.50 -94.00 -60.00   50
128  ω     48.00  74.00   0.50    6.00    --  111.50 -77.00 120.00   52
129  ω     41.00  66.00   0.50    6.00    --  111.50 -61.00  90.00   50
130  ω     99.00 150.00   0.50    6.00    --  111.50  61.00  90.00  102
131  ω     95.00 165.00   0.50    6.00    --  111.50 125.00-180.00  140
132  ω     79.00 105.00   0.50    6.00    --  111.50 -94.00 -60.00   52
133  ω     93.00 119.00   0.50    6.00    --  111.50  77.00 -60.00   52
134  ω     93.00 119.00   0.50    6.00    --  111.50  77.00  60.00   52
135  ω    137.00 163.00   0.50    6.00    --  111.50  77.00  60.00   52
136  ω     80.00 106.00   0.50    6.00    --  111.50 -94.00-120.00   52
137  ω    139.00 175.00   0.50    6.00    --  111.50  77.00 -30.00   72
138  ω     41.00  74.00   0.50    6.00    --  111.50 -94.00-120.00   66
139  ω     81.00 106.00   0.50    6.00    --  111.50 -94.00-180.00   50
140  ω     95.00 125.00   0.50    6.00    --  111.50  77.00 -30.00   60
141  ω     41.00  67.00   0.50    6.00    --  111.50 -94.00-180.00   52
142  ω     79.00 105.00   0.50    6.00    --  111.50 -94.00  30.00   52
143  ω     43.00  68.00   0.50    6.00    --  111.50-125.00 150.00   50
144  ω     93.00 119.00   0.50    6.00    --  111.50  77.00  30.00   52
145  ω     86.00 111.00   0.50    6.00    --  111.50-125.00  30.00   50
146  ω     43.00  69.00   0.50    6.00    --  111.50-125.00  30.00   52
147  ω    143.00 178.00   0.50    6.00    --  111.50  61.00 -60.00   70
148  ω    151.00 177.00   0.50    6.00    --  111.50  15.00 -60.00   52
149  ω    143.00 169.00   0.50    6.00    --  111.50  77.00  90.00   52
150  ω    100.00 129.00   0.50    6.00    --  111.50  61.00 -60.00   58
151  ω     93.00 119.00   0.50    6.00    --  111.50  77.00  90.00   52
152  ω     45.00  71.00   0.50    6.00    --  111.50 -61.00-120.00   52
153  ω    133.00 178.00   0.50    6.00    --  111.50  77.00-150.00   90
154  ω     92.00 117.00   0.50    6.00    --  111.50  77.00-150.00   50
155  ω    129.00 166.00   0.50    6.00    --  111.50  45.00 120.00   74
156  ω    145.00 170.00   0.50    6.00    --  111.50  30.00  30.00   50
157  ω     45.00  89.00   0.50    6.00    --  111.50 -77.00   0.00   88
158  ω    152.00 178.00   0.50    6.00    --  111.50  77.00 -90.00   52
159  ω    152.00 178.00   0.50    6.00    --  111.50  61.00   0.00   52
160  ω     75.00 107.00   0.50    6.00    --  111.50-104.00  94.91   64
161  ω     93.00 119.00   0.50    6.00    --  111.50  77.00 -90.00   52
162  ω    142.00 171.00   0.50    6.00    --  111.50  77.00-120.00   58
163  ω    100.00 140.00   0.50    6.00    --  111.50  61.00   0.00   80
164  ω     93.00 120.00   0.50    6.00    --  111.50  77.00-120.00   54
165  ω     41.00  66.00   0.50    6.00    --  111.50 -61.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258176000
_diffrn_orient_matrix_UB_12      0.0711504000
_diffrn_orient_matrix_UB_13      -0.1012985000
_diffrn_orient_matrix_UB_21      0.0122916000
_diffrn_orient_matrix_UB_22      0.0387586000
_diffrn_orient_matrix_UB_23      0.1975330000
_diffrn_orient_matrix_UB_31      0.1235499000
_diffrn_orient_matrix_UB_32      0.0110029000
_diffrn_orient_matrix_UB_33      -0.0408491000
_diffrn_oxdiff_digest_hkl        
;
43b158e73c668bee6cff7d92513860e742c9ed
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3334
_reflns_number_total             3394
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 1474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.096
_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/[σ²(Fo²)+(0.0305P)²+2.2515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br3A) = Uanis(Br3B)
3. Others
 Sof(Br3B)=1-FVAR(1)
 Sof(Br3A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N7(H7)
4.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.09085(3) 0.50869(2) 0.91733(9) 0.01722(12) Uani 1 1 d . . . . .
Br2 Br 0.41118(3) 0.50454(2) 0.92714(7) 0.01580(12) Uani 1 1 d . . . . .
Br3A Br 0.2688(2) 0.50036(3) 0.42009(18) 0.0186(3) Uani 0.909(10) 1 d . . P A 1
Br3B Br 0.2323(16) 0.5002(4) 0.424(3) 0.0186(3) Uani 0.091(10) 1 d . . P A 2
Zn1 Zn 0.25329(4) 0.54645(3) 0.74526(18) 0.01267(13) Uani 1 1 d . . . . .
N1 N 0.2565(3) 0.65475(18) 0.6941(5) 0.0119(7) Uani 1 1 d . . . . .
N2 N 0.1600(3) 0.76243(17) 0.6227(5) 0.0140(7) Uani 1 1 d . . . . .
N3 N 0.3566(3) 0.76058(17) 0.6186(5) 0.0134(6) Uani 1 1 d . . . . .
N4 N 0.0666(3) 0.65904(19) 0.6644(6) 0.0221(8) Uani 1 1 d . . . . .
H4A H 0.005234 0.682552 0.642142 0.026 Uiso 1 1 calc R U . . .
H4B H 0.064275 0.613204 0.688980 0.026 Uiso 1 1 calc R U . . .
N5 N 0.2605(3) 0.8630(2) 0.5674(7) 0.0223(8) Uani 1 1 d . . . . .
H5A H 0.198303 0.886592 0.555751 0.027 Uiso 1 1 calc R U . . .
H5B H 0.323752 0.885275 0.554512 0.027 Uiso 1 1 calc R U . . .
N6 N 0.4475(3) 0.65745(18) 0.6805(6) 0.0166(7) Uani 1 1 d . . . . .
H6A H 0.509531 0.680373 0.660058 0.020 Uiso 1 1 calc R U . . .
H6B H 0.448670 0.612060 0.710927 0.020 Uiso 1 1 calc R U . . .
N7 N 0.3865(3) 0.65796(19) 0.1885(6) 0.0201(7) Uani 1 1 d . . . . .
H7 H 0.385428 0.612636 0.219643 0.024 Uiso 1 1 calc R U . . .
N8 N 0.2899(3) 0.76325(19) 0.1231(6) 0.0193(7) Uani 1 1 d . . . . .
N9 N 0.4905(3) 0.76053(19) 0.1252(6) 0.0195(8) Uani 1 1 d . . . . .
N10 N 0.1969(3) 0.6603(2) 0.1918(6) 0.0229(8) Uani 1 1 d . . . . .
H10A H 0.134256 0.683188 0.177865 0.027 Uiso 1 1 calc R U . . .
H10B H 0.196816 0.614851 0.221434 0.027 Uiso 1 1 calc R U . . .
N11 N 0.3936(3) 0.8623(2) 0.0649(7) 0.0267(9) Uani 1 1 d . . . . .
H11A H 0.331671 0.886104 0.051111 0.032 Uiso 1 1 calc R U . . .
H11B H 0.457106 0.884260 0.051907 0.032 Uiso 1 1 calc R U . . .
N12 N 0.5779(3) 0.6545(2) 0.1675(7) 0.0286(9) Uani 1 1 d . . . . .
H12A H 0.641535 0.675734 0.148375 0.034 Uiso 1 1 calc R U . . .
H12B H 0.575841 0.608560 0.191099 0.034 Uiso 1 1 calc R U . . .
C1 C 0.1626(3) 0.6927(2) 0.6610(6) 0.0133(7) Uani 1 1 d . . . . .
C2 C 0.2588(3) 0.7936(2) 0.6045(6) 0.0139(8) Uani 1 1 d . . . . .
C3 C 0.3517(3) 0.6915(2) 0.6654(6) 0.0109(7) Uani 1 1 d . . . . .
C4 C 0.2904(4) 0.6939(2) 0.1683(6) 0.0187(8) Uani 1 1 d . . . . .
C5 C 0.3911(4) 0.7938(2) 0.1050(7) 0.0190(8) Uani 1 1 d . . . . .
C6 C 0.4852(4) 0.6917(2) 0.1609(7) 0.0198(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.4041(8) . ?
Br2 Zn1 2.4174(9) . ?
Br3A Zn1 2.391(2) . ?
Br3B Zn1 2.373(16) . ?
Zn1 N1 2.070(3) . ?
N1 C1 1.366(5) . ?
N1 C3 1.361(5) . ?
N2 C1 1.339(5) . ?
N2 C2 1.342(5) . ?
N3 C2 1.344(5) . ?
N3 C3 1.342(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C1 1.328(5) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C2 1.333(5) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C3 1.332(5) . ?
N7 H7 0.8800 . ?
N7 C4 1.357(6) . ?
N7 C6 1.369(6) . ?
N8 C4 1.342(6) . ?
N8 C5 1.362(6) . ?
N9 C5 1.368(6) . ?
N9 C6 1.322(6) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C4 1.310(6) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C5 1.320(6) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N12 C6 1.328(6) . ?

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
_geom_angle_publ_flag
Br1 Zn1 Br2 107.68(4) . . ?
Br3A Zn1 Br1 114.25(7) . . ?
Br3A Zn1 Br2 107.21(6) . . ?
Br3B Zn1 Br1 104.8(4) . . ?
Br3B Zn1 Br2 116.1(4) . . ?
N1 Zn1 Br1 112.93(9) . . ?
N1 Zn1 Br2 113.17(9) . . ?
N1 Zn1 Br3A 101.52(10) . . ?
N1 Zn1 Br3B 102.0(2) . . ?
C1 N1 Zn1 121.9(3) . . ?
C3 N1 Zn1 122.8(3) . . ?
C3 N1 C1 114.8(4) . . ?
C1 N2 C2 115.2(3) . . ?
C3 N3 C2 115.2(4) . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C3 N6 H6A 120.0 . . ?
C3 N6 H6B 120.0 . . ?
C4 N7 H7 119.8 . . ?
C4 N7 C6 120.5(4) . . ?
C6 N7 H7 119.8 . . ?
C4 N8 C5 115.3(4) . . ?
C6 N9 C5 115.1(4) . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C5 N11 H11A 120.0 . . ?
C5 N11 H11B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C6 N12 H12A 120.0 . . ?
C6 N12 H12B 120.0 . . ?
N2 C1 N1 124.4(4) . . ?
N4 C1 N1 118.7(4) . . ?
N4 C1 N2 116.8(4) . . ?
N2 C2 N3 125.6(4) . . ?
N5 C2 N2 117.4(4) . . ?
N5 C2 N3 117.0(4) . . ?
N3 C3 N1 124.4(4) . . ?
N6 C3 N1 119.1(3) . . ?
N6 C3 N3 116.5(4) . . ?
N8 C4 N7 120.9(4) . . ?
N10 C4 N7 119.5(4) . . ?
N10 C4 N8 119.6(4) . . ?
N8 C5 N9 126.4(4) . . ?
N11 C5 N8 116.9(4) . . ?
N11 C5 N9 116.7(4) . . ?
N9 C6 N7 121.6(4) . . ?
N9 C6 N12 118.8(4) . . ?
N12 C6 N7 119.6(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A N3 0.88 2.11 2.983(5) 174.4 3_465 yes
N4 H4B Br1 0.88 2.53 3.330(4) 151.2 . yes
N5 H5B Br1 0.88 2.71 3.441(4) 141.0 4_554 yes
N6 H6A N2 0.88 2.14 3.017(5) 177.6 3_565 yes
N6 H6B Br2 0.88 2.55 3.365(3) 155.0 . yes
N7 H7 Br2 0.88 2.87 3.410(4) 121.3 1_554 yes
N10 H10A N9 0.88 2.07 2.953(5) 175.8 3_465 yes
N10 H10B Br3B 0.88 2.60 3.434(11) 158.5 . yes
N11 H11A Br3A 0.88 2.63 3.410(4) 148.1 4_554 yes
N11 H11A Br3B 0.88 2.44 3.163(13) 139.2 4_554 yes
N12 H12A N8 0.88 2.14 3.021(5) 173.6 3_565 yes
N12 H12B Br2 0.88 2.68 3.483(4) 153.0 2_664 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 N2 -178.4(3) . . . . ?
Zn1 N1 C1 N4 0.9(5) . . . . ?
Zn1 N1 C3 N3 175.2(3) . . . . ?
Zn1 N1 C3 N6 -3.5(5) . . . . ?
C1 N1 C3 N3 3.5(6) . . . . ?
C1 N1 C3 N6 -175.2(4) . . . . ?
C1 N2 C2 N3 1.1(6) . . . . ?
C1 N2 C2 N5 -179.7(4) . . . . ?
C2 N2 C1 N1 4.5(6) . . . . ?
C2 N2 C1 N4 -174.8(4) . . . . ?
C2 N3 C3 N1 1.3(6) . . . . ?
C2 N3 C3 N6 -180.0(4) . . . . ?
C3 N1 C1 N2 -6.6(6) . . . . ?
C3 N1 C1 N4 172.7(4) . . . . ?
C3 N3 C2 N2 -3.8(6) . . . . ?
C3 N3 C2 N5 176.9(4) . . . . ?
C4 N7 C6 N9 4.0(6) . . . . ?
C4 N7 C6 N12 -175.2(4) . . . . ?
C4 N8 C5 N9 1.1(6) . . . . ?
C4 N8 C5 N11 -178.5(4) . . . . ?
C5 N8 C4 N7 -1.6(6) . . . . ?
C5 N8 C4 N10 178.9(4) . . . . ?
C5 N9 C6 N7 -4.3(6) . . . . ?
C5 N9 C6 N12 174.9(4) . . . . ?
C6 N7 C4 N8 -0.7(6) . . . . ?
C6 N7 C4 N10 178.7(4) . . . . ?
C6 N9 C5 N8 1.8(6) . . . . ?
C6 N9 C5 N11 -178.5(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.287
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CB126_v2_v4_abs4
_database_code_depnum_ccdc_archive 'CCDC 2478821'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C3 H6 Cl3 N6 Zn, C3 H7 N6'
_chemical_formula_sum            'C6 H13 Cl3 N12 Zn'
_chemical_formula_weight         425.004
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C6 H13 N12 Cl3 Zn1 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn -1.54239 0.67975 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   9.3366(2)
_cell_length_b                   6.6582(2)
_cell_length_c                   12.1344(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.703(2)
_cell_angle_gamma                90
_cell_volume                     738.65(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      79.5490
_cell_measurement_theta_min      3.6600
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.911
_exptl_crystal_description       plate
_exptl_crystal_F_000             428.212
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 2 0.0037
0 -3 -2 0.0540
-1 -3 2 0.0530
-1 0 0 0.0045
1 0 0 0.0036
0 1 -3 0.0271
-1 0 3 0.0499
0 -1 -3 0.0411

_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.008
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0015 3.0016 2.0026 0.7394 -0.0064 -0.0562
0.0015 -3.0016 -2.0026 -0.7394 0.0064 0.0562
-0.9964 -3.0021 1.9973 -0.6071 -0.0588 -0.4338
-0.9994 -0.0003 0.0002 -0.0137 -0.1678 -0.0030
0.9994 0.0003 -0.0002 0.0137 0.1678 0.0030
-0.0018 1.0006 -2.9988 0.1126 -0.0962 0.4276
-0.9983 -0.0004 3.0000 0.0958 -0.0909 -0.3682
-0.0003 -1.0005 -3.0007 -0.3317 -0.0577 0.3028

_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.9966
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15504
_diffrn_reflns_point_group_measured_fraction_full 0.9910
_diffrn_reflns_point_group_measured_fraction_max 0.9879
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   3.00   0.50   10.00    --  -49.70 104.00-134.00  170
  2  ω     18.00  82.00   0.50   10.00    --   49.70-104.00 123.00  128
  3  ω    -81.00 -20.00   0.50   28.00    --  -90.00 104.00-134.00  122
  4  ω   -160.00 -84.00   0.50   28.00    --  -90.00-104.00 123.00  152
  5  ω     42.00 107.00   0.50   28.00    --  111.50-104.00 123.00  130
  6  ω    106.00 178.00   0.50   28.00    --  111.50 104.00-134.00  144
  7  ω   -118.00 -73.00   0.50   10.00    --  -49.70-125.00 -90.00   90
  8  ω   -118.00 -73.00   0.50   10.00    --  -49.70-125.00 -60.00   90
  9  ω   -120.00 -38.00   0.50   10.00    --  -49.70 -57.00  90.00  164
 10  ω   -118.00 -73.00   0.50   10.00    --  -49.70-125.00 -30.00   90
 11  ω   -120.00 -30.00   0.50   10.00    --  -49.70 -77.00  60.00  180
 12  ω   -120.00 -30.00   0.50   10.00    --  -49.70 -77.00  60.00  180
 13  ω    -51.00 -18.00   0.50   28.00    --  -90.00  45.00-150.00   66
 14  ω    -51.00 -18.00   0.50   28.00    --  -90.00  45.00 -30.00   66
 15  ω    -51.00 -18.00   0.50   28.00    --  -90.00  45.00-120.00   66
 16  ω   -138.00 -83.00   0.50   28.00    --  -90.00   0.00-180.00  110
 17  ω    -51.00 -18.00   0.50   28.00    --  -90.00  45.00  90.00   66
 18  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00 150.00  130
 19  ω     43.00 111.00   0.50   28.00    --  111.50-125.00  90.00  136
 20  ω     43.00 111.00   0.50   28.00    --  111.50-125.00 -60.00  136
 21  ω     43.00 111.00   0.50   28.00    --  111.50-125.00  90.00  136
 22  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00  90.00   60
 23  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00 120.00   60
 24  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00 -30.00  130
 25  ω    104.00 178.00   0.50   28.00    --  111.50  45.00 -30.00  148
 26  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00 -30.00   60
 27  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00   0.00   60
 28  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00 -90.00   60
 29  ω    104.00 178.00   0.50   28.00    --  111.50  45.00 -60.00  148
 30  ω     92.00 178.00   0.50   28.00    --  111.50  77.00-150.00  172
 31  ω     43.00 111.00   0.50   28.00    --  111.50-125.00  60.00  136
 32  ω     43.00 111.00   0.50   28.00    --  111.50-125.00  60.00  136
 33  ω     43.00 111.00   0.50   28.00    --  111.50-125.00-120.00  136
 34  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00 -30.00  130
 35  ω     98.00 178.00   0.50   28.00    --  111.50  61.00 -90.00  160
 36  ω     92.00 178.00   0.50   28.00    --  111.50  77.00   0.00  172
 37  ω     98.00 178.00   0.50   28.00    --  111.50  61.00 -90.00  160
 38  ω     63.00 118.00   0.50   28.00    --  111.50   0.00  90.00  110
 39  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00  60.00   60
 40  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00 -90.00  130
 41  ω     63.00 118.00   0.50   28.00    --  111.50   0.00 -30.00  110
 42  ω     43.00 111.00   0.50   28.00    --  111.50-125.00-150.00  136
 43  ω     43.00 111.00   0.50   28.00    --  111.50-125.00  30.00  136
 44  ω    104.00 178.00   0.50   28.00    --  111.50  45.00 -60.00  148
 45  ω     41.00  71.00   0.50   28.00    --  111.50 -61.00 -60.00   60
 46  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00  60.00  130
 47  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00-150.00  130
 48  ω     41.00 106.00   0.50   28.00    --  111.50 -94.00 -60.00  130
 49  ω     63.00 118.00   0.50   28.00    --  111.50   0.00  30.00  110
 50  ω     63.00 118.00   0.50   28.00    --  111.50   0.00-150.00  110
 51  ω   -120.00 -30.00   0.50   10.00    --  -49.70 -77.00-150.00  180
 52  ω   -120.00 -44.00   0.50   10.00    --  -49.70 -37.00 120.00  152
 53  ω   -120.00 -47.00   0.50   10.00    --  -49.70 -57.00 -30.00  146
 54  ω   -120.00 -30.00   0.50   10.00    --  -49.70 -77.00 -60.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136888000
_diffrn_orient_matrix_UB_12      0.2219832000
_diffrn_orient_matrix_UB_13      0.0365108000
_diffrn_orient_matrix_UB_21      0.1679415000
_diffrn_orient_matrix_UB_22      -0.0191192000
_diffrn_orient_matrix_UB_23      0.0255852000
_diffrn_orient_matrix_UB_31      0.0029532000
_diffrn_orient_matrix_UB_32      0.0625159000
_diffrn_orient_matrix_UB_33      -0.1217446000
_diffrn_oxdiff_digest_hkl        
;
43713fb11fd3b818d0f98974f2f8161c0dd7ca
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.978
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                2652
_reflns_number_total             2767
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.7981
_refine_diff_density_min         -0.3085
_refine_diff_density_rms         0.0859
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_d_res_high            0.8201
_refine_ls_d_res_low             11.8822
_refine_ls_goodness_of_fit_ref   1.0571
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.0571
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0591
_olex2_refinement_description    
;
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 6.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      def2-TZVPD
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-08-06_16-03-44
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Zn1 Zn 0.08893(4) 0.56711(4) 0.25538(3) 0.01555(10) Uani 1.000000 .
Cl1 Cl 0.00780(7) 0.74651(8) 0.09443(5) 0.01699(14) Uani 1.000000 .
Cl2 Cl 0.01688(7) 0.73000(8) 0.39941(5) 0.02010(15) Uani 1.000000 .
Cl3 Cl -0.00129(7) 0.25244(8) 0.22237(6) 0.01983(15) Uani 1.000000 .
N1 N 0.3105(2) 0.5174(3) 0.28753(18) 0.0129(5) Uani 1.000000 .
N2 N 0.5304(3) 0.4460(3) 0.41972(18) 0.0160(5) Uani 1.000000 .
N3 N 0.5297(2) 0.4392(3) 0.22281(18) 0.0137(5) Uani 1.000000 .
N4 N 0.3164(3) 0.4892(4) 0.4785(2) 0.0219(5) Uani 1.000000 .
H4a H 0.371(5) 0.458(7) 0.554(4) 0.043(11) Uiso 1.000000 .
H4b H 0.215(4) 0.537(6) 0.471(3) 0.027(10) Uiso 1.000000 .
N5 N 0.7384(3) 0.3766(4) 0.3547(2) 0.0223(5) Uani 1.000000 .
H5a H 0.787(5) 0.373(7) 0.301(4) 0.048(12) Uiso 1.000000 .
H5b H 0.797(5) 0.370(7) 0.432(4) 0.052(12) Uiso 1.000000 .
N6 N 0.3186(3) 0.5106(3) 0.09742(19) 0.0164(5) Uani 1.000000 .
H6a H 0.213(4) 0.542(7) 0.081(3) 0.027(9) Uiso 1.000000 .
H6b H 0.375(4) 0.484(6) 0.039(3) 0.031(10) Uiso 1.000000 .
N7 N 0.6950(3) 0.5152(3) 0.84603(18) 0.0146(5) Uani 1.000000 .
H7 H 0.799(4) 0.528(6) 0.856(3) 0.030(9) Uiso 1.000000 .
N8 N 0.4800(3) 0.4487(3) 0.91165(18) 0.0150(5) Uani 1.000000 .
N9 N 0.4802(3) 0.4464(3) 0.71372(18) 0.0142(5) Uani 1.000000 .
N10 N 0.6981(3) 0.4909(4) 1.0363(2) 0.0224(6) Uani 1.000000 .
H10a H 0.804(4) 0.514(5) 1.051(3) 0.024(9) Uiso 1.000000 .
H10b H 0.647(5) 0.471(7) 1.096(4) 0.050(13) Uiso 1.000000 .
N11 N 0.2704(3) 0.3957(4) 0.7803(2) 0.0192(5) Uani 1.000000 .
H11a H 0.220(5) 0.375(7) 0.843(4) 0.042(11) Uiso 1.000000 .
H11b H 0.216(5) 0.367(7) 0.697(4) 0.032(10) Uiso 1.000000 .
N12 N 0.6936(3) 0.5157(3) 0.6555(2) 0.0170(5) Uani 1.000000 .
H12a H 0.639(5) 0.489(6) 0.576(4) 0.033(11) Uiso 1.000000 .
H12b H 0.794(4) 0.543(6) 0.666(3) 0.028(9) Uiso 1.000000 .
C1 C 0.3877(3) 0.4845(4) 0.3942(2) 0.0135(5) Uani 1.000000 .
C2 C 0.5968(3) 0.4219(4) 0.3322(2) 0.0152(5) Uani 1.000000 .
C3 C 0.3880(3) 0.4884(4) 0.2047(2) 0.0132(5) Uani 1.000000 .
C4 C 0.6223(3) 0.4843(4) 0.9322(2) 0.0142(5) Uani 1.000000 .
C5 C 0.4130(3) 0.4318(4) 0.8021(2) 0.0133(5) Uani 1.000000 .
C6 C 0.6207(3) 0.4909(4) 0.7372(2) 0.0128(5) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2836(6) . ?
Zn1 Cl2 2.2716(7) . ?
Zn1 Cl3 2.2633(6) . ?
Zn1 N1 2.053(2) . ?
N1 C1 1.366(3) . ?
N1 C3 1.366(4) . ?
N2 C1 1.330(4) . ?
N2 C2 1.344(4) . ?
N3 C2 1.353(3) . ?
N3 C3 1.337(4) . ?
N4 H4a 0.98(5) . ?
N4 H4b 0.99(4) . ?
N4 C1 1.329(4) . ?
N5 H5a 0.87(5) . ?
N5 H5b 0.98(5) . ?
N5 C2 1.329(4) . ?
N6 H6a 0.98(4) . ?
N6 H6b 0.98(4) . ?
N6 C3 1.340(3) . ?
N7 H7 0.96(4) . ?
N7 C4 1.372(4) . ?
N7 C6 1.371(3) . ?
N8 C4 1.323(4) . ?
N8 C5 1.354(3) . ?
N9 C5 1.351(3) . ?
N9 C6 1.318(4) . ?
N10 H10a 0.98(4) . ?
N10 H10b 0.95(5) . ?
N10 C4 1.317(4) . ?
N11 H11a 0.98(5) . ?
N11 H11b 1.05(4) . ?
N11 C5 1.326(4) . ?
N12 H12a 1.01(5) . ?
N12 H12b 0.94(4) . ?
N12 C6 1.323(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
_geom_angle_publ_flag
Cl2 Zn1 Cl1 108.04(2) . . ?
Cl3 Zn1 Cl1 106.61(3) . . ?
Cl3 Zn1 Cl2 114.87(3) . . ?
N1 Zn1 Cl1 113.17(6) . . ?
N1 Zn1 Cl2 112.02(6) . . ?
N1 Zn1 Cl3 102.07(6) . . ?
C1 N1 Zn1 121.61(19) . . ?
C3 N1 Zn1 123.15(17) . . ?
C3 N1 C1 114.7(2) . . ?
C2 N2 C1 116.1(2) . . ?
C3 N3 C2 115.4(2) . . ?
H4b N4 H4a 118(3) . . ?
C1 N4 H4a 118(3) . . ?
C1 N4 H4b 124(2) . . ?
H5b N5 H5a 116(4) . . ?
C2 N5 H5a 120(3) . . ?
C2 N5 H5b 123(3) . . ?
H6b N6 H6a 123(3) . . ?
C3 N6 H6a 119(2) . . ?
C3 N6 H6b 117(2) . . ?
C4 N7 H7 124(2) . . ?
C6 N7 H7 116(2) . . ?
C6 N7 C4 118.9(2) . . ?
C5 N8 C4 116.5(2) . . ?
C6 N9 C5 116.5(2) . . ?
H10b N10 H10a 122(3) . . ?
C4 N10 H10a 120(2) . . ?
C4 N10 H10b 118(3) . . ?
H11b N11 H11a 120(4) . . ?
C5 N11 H11a 119(3) . . ?
C5 N11 H11b 120(2) . . ?
H12b N12 H12a 117(3) . . ?
C6 N12 H12a 117(2) . . ?
C6 N12 H12b 125(2) . . ?
N2 C1 N1 124.3(3) . . ?
N4 C1 N1 118.3(3) . . ?
N4 C1 N2 117.4(2) . . ?
N3 C2 N2 124.7(3) . . ?
N5 C2 N2 117.6(2) . . ?
N5 C2 N3 117.7(3) . . ?
N3 C3 N1 124.6(2) . . ?
N6 C3 N1 118.4(3) . . ?
N6 C3 N3 117.0(2) . . ?
N8 C4 N7 121.1(2) . . ?
N10 C4 N7 118.2(3) . . ?
N10 C4 N8 120.7(3) . . ?
N9 C5 N8 125.2(2) . . ?
N11 C5 N8 117.1(2) . . ?
N11 C5 N9 117.6(2) . . ?
N9 C6 N7 121.5(3) . . ?
N12 C6 N7 118.1(2) . . ?
N12 C6 N9 120.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4a N9 0.98(5) 2.00(5) 2.966(3) 170(4) .
N4 H4b Cl2 0.99(4) 2.27(4) 3.197(3) 156(3) .
N5 H5a Cl3 0.87(5) 2.49(5) 3.279(3) 151(4) 1_655
N6 H6a Cl1 0.98(4) 2.39(4) 3.293(3) 153(3) .
N6 H6b N8 0.98(4) 2.00(4) 2.983(3) 175(3) 1_554
N7 H7 Cl1 0.96(4) 2.59(4) 3.257(2) 127(3) 2_646
N10 H10a Cl1 0.98(4) 2.43(4) 3.306(3) 149(3) 1_656
N10 H10b N3 0.95(5) 2.08(5) 3.026(4) 177(4) 1_556
N11 H11a Cl1 0.98(5) 2.55(5) 3.412(3) 147(3) 2_546
N11 H11b Cl2 1.05(4) 2.43(4) 3.285(2) 138(3) 2_546
N12 H12a N2 1.01(5) 1.98(5) 2.992(3) 178(4) .
N12 H12b Cl3 0.94(4) 2.54(4) 3.348(3) 144(3) 2_656

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 N2 178.03(18) . . . . ?
Zn1 N1 C1 N4 -1.3(2) . . . . ?
Zn1 N1 C3 N3 -174.15(18) . . . . ?
Zn1 N1 C3 N6 6.00(19) . . . . ?
N1 C1 N2 C2 -5.9(3) . . . . ?
N1 C3 N3 C2 -1.1(3) . . . . ?
N2 C1 N1 C3 6.2(3) . . . . ?
N2 C2 N3 C3 1.6(3) . . . . ?
N3 C2 N2 C1 1.7(3) . . . . ?
N3 C3 N1 C1 -2.5(3) . . . . ?
N4 C1 N1 C3 -173.1(2) . . . . ?
N4 C1 N2 C2 173.5(2) . . . . ?
N5 C2 N2 C1 -177.8(2) . . . . ?
N5 C2 N3 C3 -178.9(2) . . . . ?
N6 C3 N1 C1 177.7(2) . . . . ?
N6 C3 N3 C2 178.7(2) . . . . ?
N7 C4 N8 C5 4.1(3) . . . . ?
N7 C6 N9 C5 1.8(3) . . . . ?
N8 C4 N7 C6 -5.8(3) . . . . ?
N8 C5 N9 C6 -3.7(3) . . . . ?
N9 C5 N8 C4 0.7(3) . . . . ?
N9 C6 N7 C4 2.7(3) . . . . ?
N10 C4 N7 C6 174.2(2) . . . . ?
N10 C4 N8 C5 -175.9(3) . . . . ?
N11 C5 N8 C4 179.9(2) . . . . ?
N11 C5 N9 C6 177.2(2) . . . . ?
N12 C6 N7 C4 -178.1(2) . . . . ?
N12 C6 N9 C5 -177.4(2) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.522
