# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_4ver0-26329_ii
_database_code_depnum_ccdc_archive 'CCDC 2339722'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Cl2 N4 O2 Zn, 0.864(H2 O)'
_chemical_formula_sum            'C26 H23.73 Cl2 N4 O2.87 Zn'
_chemical_formula_weight         574.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn Cl2 C26 H22 N4 O2'
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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2771(4)
_cell_length_b                   10.7950(3)
_cell_length_c                   13.1138(4)
_cell_angle_alpha                103.771(3)
_cell_angle_beta                 109.047(3)
_cell_angle_gamma                102.951(3)
_cell_volume                     1261.45(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.5870
_cell_measurement_theta_min      3.7800
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             589
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.868
_diffrn_reflns_theta_min         3.789
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -5.00   0.50    3.00    --  -41.22 121.00  70.00  156
  2  ω    -91.00 -58.00   0.50    3.00    --  -41.22 152.00-129.00   66
  3  ω    -55.00 -24.00   0.50    3.00    --  -41.22 152.00-129.00   62
  4  ω     47.00  73.00   0.50    3.00    --   41.22-121.00 -11.00   52
  5  ω    118.00 143.00   0.50   15.00    --  100.00 121.00  70.00   50
  6  ω     47.00  73.00   0.50   15.00    --  100.00-121.00 -11.00   52
  7  ω     76.00 109.00   0.50   15.00    --  100.00-121.00 -11.00   66
  8  ω     93.00 120.00   0.50   15.00    --  100.00 152.00-129.00   54
  9  ω    -11.00  14.00   0.50    3.00    --  -41.22  32.00 -30.00   50
 10  ω    -42.00 -16.00   0.50    3.00    --  -41.22  32.00 -30.00   52
 11  ω    -39.00   4.00   0.50    3.00    --  -41.22  65.00-120.00   86
 12  ω   -106.00 -32.00   0.50    3.00    --  -41.22 -32.00  90.00  148
 13  ω    -83.00 -21.00   0.50    3.00    --  -41.22 -65.00-180.00  124
 14  ω   -100.00 -30.00   0.50    3.00    --  -41.22 -54.00 -30.00  140
 15  ω     28.00  69.00   0.50    3.00    --   41.22  43.00-150.00   82
 16  ω     40.00  65.00   0.50    3.00    --   41.22-138.00-150.00   50
 17  ω     -1.00  49.00   0.50    3.00    --   41.22 -32.00-180.00  100
 18  ω     39.00  66.00   0.50    3.00    --   41.22  21.00-180.00   54
 19  ω     44.00 104.00   0.50    3.00    --   41.22  54.00  60.00  120
 20  ω     73.00 102.00   0.50    3.00    --   41.22  43.00-150.00   58
 21  ω     64.00  89.00   0.50    3.00    --   41.22-152.00-172.00   50
 22  ω    -14.00  40.00   0.50    3.00    --   41.22 -65.00  30.00  108
 23  ω     74.00 108.00   0.50    3.00    --   41.22  21.00-180.00   68
 24  ω     33.00  59.00   0.50    3.00    --   41.22  32.00  60.00   52
 25  ω     71.00  96.00   0.50    3.00    --   41.22-138.00-150.00   50
 26  ω    115.00 141.00   0.50   15.00    --  100.00  50.00-150.00   52
 27  ω     85.00 110.00   0.50   15.00    --  100.00  50.00-150.00   50
 28  ω    127.00 156.00   0.50   15.00    --  100.00 133.00  30.00   58
 29  ω     48.00  90.00   0.50   15.00    --  100.00 -93.00  60.00   84
 30  ω    101.00 126.00   0.50   15.00    --  100.00 -77.00-180.00   50
 31  ω     41.00  67.00   0.50   15.00    --  100.00 -77.00 150.00   52
 32  ω    120.00 157.00   0.50   15.00    --  100.00  77.00 150.00   74
 33  ω     94.00 120.00   0.50   15.00    --  100.00  33.00-180.00   52
 34  ω     97.00 123.00   0.50   15.00    --  100.00  33.00-120.00   52
 35  ω     37.00  90.00   0.50   15.00    --  100.00-111.00  60.00  106
 36  ω     88.00 155.00   0.50   15.00    --  100.00  93.00-180.00  134
 37  ω     82.00 136.00   0.50   15.00    --  100.00  59.00 -30.00  108
 38  ω     36.00 106.00   0.50   15.00    --  100.00 -93.00 120.00  140
 39  ω     38.00  88.00   0.50   15.00    --  100.00 -50.00 -60.00  100
 40  ω     94.00 141.00   0.50   15.00    --  100.00  17.00-150.00   94
 41  ω     97.00 142.00   0.50   15.00    --  100.00 111.00  90.00   90
 42  ω    101.00 127.00   0.50   15.00    --  100.00 -87.00-150.00   52
 43  ω     32.00 109.00   0.50   15.00    --  100.00 -25.00  60.00  154
 44  ω    106.00 131.00   0.50   15.00    --  100.00  33.00   0.00   50
 45  ω     79.00 116.00   0.50   15.00    --  100.00-133.00 150.00   74
 46  ω     72.00 110.00   0.50   15.00    --  100.00 -50.00   0.00   76
 47  ω     70.00 119.00   0.50   15.00    --  100.00 -59.00 120.00   98
 48  ω     39.00  64.00   0.50   15.00    --  100.00-133.00 150.00   50
 49  ω     78.00 103.00   0.50   15.00    --  100.00-111.00-150.00   50
 50  ω     39.00  65.00   0.50   15.00    --  100.00-111.00-150.00   52
 51  ω    121.00 156.00   0.50   15.00    --  100.00  93.00  30.00   70
 52  ω     37.00  77.00   0.50   15.00    --  100.00-111.00  30.00   80
 53  ω     81.00 108.00   0.50   15.00    --  100.00-111.00  30.00   54
 54  ω     81.00 154.00   0.50   15.00    --  100.00   8.00 120.00  146
 55  ω     62.00 117.00   0.50   15.00    --  100.00-133.00 -60.00  110
 56  ω     96.00 124.00   0.50   15.00    --  100.00 -77.00 150.00   56
 57  ω     94.00 142.00   0.50   15.00    --  100.00  33.00 -60.00   96
 58  ω    110.00 135.00   0.50   15.00    --  100.00  42.00  30.00   50
 59  ω     70.00  96.00   0.50   15.00    --  100.00 -93.00 150.00   52
 60  ω     85.00 110.00   0.50   15.00    --  100.00  93.00  30.00   50
 61  ω     36.00  76.00   0.50   15.00    --  100.00 -93.00 -60.00   80
 62  ω    107.00 132.00   0.50   15.00    --  100.00  33.00 -90.00   50
 63  ω    127.00 157.00   0.50   15.00    --  100.00  33.00 -30.00   60
 64  ω     60.00 108.00   0.50   15.00    --  100.00-111.00   0.00   96
 65  ω     87.00 156.00   0.50   15.00    --  100.00  93.00  60.00  138
 66  ω     85.00 156.00   0.50   15.00    --  100.00  93.00-150.00  142
 67  ω     39.00  65.00   0.50   15.00    --  100.00 -59.00 120.00   52
 68  ω     68.00 101.00   0.50   15.00    --  100.00 -93.00-180.00   66
 69  ω     72.00 113.00   0.50   15.00    --  100.00 -59.00  60.00   82
 70  ω    107.00 133.00   0.50   15.00    --  100.00 178.00 -60.00   52
 71  ω    106.00 131.00   0.50   15.00    --  100.00-152.00-172.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134902000
_diffrn_orient_matrix_UB_12      0.0947900000
_diffrn_orient_matrix_UB_13      0.1139766000
_diffrn_orient_matrix_UB_21      0.1344069000
_diffrn_orient_matrix_UB_22      -0.0336919000
_diffrn_orient_matrix_UB_23      0.0651665000
_diffrn_orient_matrix_UB_31      0.0997432000
_diffrn_orient_matrix_UB_32      0.1186797000
_diffrn_orient_matrix_UB_33      -0.0140622000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4260
_reflns_number_total             4885
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.105
_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)+(0.0551P)²+0.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-H3A
 0.96 with sigma of 0.02
 O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.04
3. Others
 Sof(Cl2B)=1-FVAR(1)
 Sof(Cl2A)=Sof(O3)=Sof(H3A)=Sof(H3B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C2(H2A), C3(H3), C4(H4A), C5(H5), C8(H8), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.69733(3) 0.26092(3) 0.72982(3) 0.01998(12) Uani 1 1 d . . . . .
Cl1 Cl 0.53731(7) 0.05241(6) 0.65431(6) 0.02784(16) Uani 1 1 d . . . . .
Cl2A Cl 0.87353(9) 0.30449(18) 0.89919(8) 0.0281(4) Uani 0.864(6) 1 d . . P A 1
Cl2B Cl 0.8516(7) 0.3683(10) 0.9179(5) 0.027(2) Uani 0.136(6) 1 d . . P A 2
O1 O 0.3363(2) 0.3531(2) 0.44347(16) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.1311(2) 0.43023(18) 0.34420(15) 0.0248(4) Uani 1 1 d . . . . .
N1 N 0.5876(2) 0.3952(2) 0.72285(19) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.5867(2) 0.4841(2) 0.81548(19) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.644677 0.500149 0.886911 0.025 Uiso 1 1 calc R U . . .
N3 N 0.2038(2) 0.7344(2) 0.38111(19) 0.0233(5) Uani 1 1 d . . . . .
N4 N 0.2257(2) 0.8484(2) 0.46392(19) 0.0225(4) Uani 1 1 d . . . . .
H4 H 0.293435 0.925803 0.482383 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5270(3) 0.6769(3) 0.9836(2) 0.0268(6) Uani 1 1 d . . . . .
H1 H 0.589852 0.630109 1.013778 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5007(3) 0.7745(3) 1.0576(3) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.545456 0.793962 1.137985 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4097(3) 0.8433(3) 1.0144(3) 0.0325(6) Uani 1 1 d . . . . .
H3 H 0.391488 0.909395 1.065162 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3450(3) 0.8158(3) 0.8972(3) 0.0336(6) Uani 1 1 d . . . . .
H4A H 0.282428 0.863114 0.867748 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3714(3) 0.7190(3) 0.8226(3) 0.0288(6) Uani 1 1 d . . . . .
H5 H 0.328200 0.701418 0.742395 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4616(3) 0.6474(3) 0.8655(2) 0.0227(5) Uani 1 1 d . . . . .
C7 C 0.4857(3) 0.5446(3) 0.7840(2) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.4160(3) 0.4902(3) 0.6656(2) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.338400 0.510826 0.617478 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4830(3) 0.3992(2) 0.6316(2) 0.0202(5) Uani 1 1 d . . . . .
C10 C 0.4511(3) 0.3172(3) 0.5112(2) 0.0231(5) Uani 1 1 d . . . . .
H10A H 0.537659 0.340867 0.492974 0.028 Uiso 1 1 calc R U . . .
H10B H 0.419863 0.219342 0.499335 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2731(3) 0.2917(3) 0.3269(2) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.3128(3) 0.1958(3) 0.2644(2) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.390745 0.167426 0.301937 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2370(3) 0.1413(3) 0.1456(3) 0.0288(6) Uani 1 1 d . . . . .
H13 H 0.263553 0.075266 0.102087 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1238(3) 0.1824(3) 0.0908(2) 0.0276(6) Uani 1 1 d . . . . .
H14 H 0.073458 0.145459 0.009760 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0830(3) 0.2783(3) 0.1542(2) 0.0245(5) Uani 1 1 d . . . . .
H15 H 0.003166 0.304577 0.116750 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1590(3) 0.3348(2) 0.2712(2) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.0402(3) 0.5016(3) 0.2941(2) 0.0243(5) Uani 1 1 d . . . . .
H17A H -0.062911 0.455146 0.277453 0.029 Uiso 1 1 calc R U . . .
H17B H 0.047717 0.506009 0.221646 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0923(3) 0.6401(2) 0.3790(2) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.0449(3) 0.6946(3) 0.4623(2) 0.0235(5) Uani 1 1 d . . . . .
H19 H -0.031262 0.648734 0.479451 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1317(3) 0.8298(3) 0.5152(2) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.1268(3) 0.9395(3) 0.6030(2) 0.0225(5) Uani 1 1 d . . . . .
C22 C 0.0527(4) 0.9076(3) 0.6695(3) 0.0362(7) Uani 1 1 d . . . . .
H22 H 0.010526 0.815733 0.660247 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0395(4) 1.0084(3) 0.7491(3) 0.0435(8) Uani 1 1 d . . . . .
H23 H -0.013051 0.985380 0.793260 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1025(3) 1.1427(3) 0.7647(3) 0.0332(6) Uani 1 1 d . . . . .
H24 H 0.094225 1.211963 0.820021 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1776(3) 1.1753(3) 0.6991(3) 0.0282(6) Uani 1 1 d . . . . .
H25 H 0.221611 1.267405 0.709828 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1890(3) 1.0744(3) 0.6177(2) 0.0251(5) Uani 1 1 d . . . . .
H26 H 0.239278 1.097411 0.572087 0.030 Uiso 1 1 calc R U . . .
O3 O 0.7890(3) 0.5287(2) 1.0416(2) 0.0326(7) Uani 0.864(6) 1 d D . P A 1
H3A H 0.884(3) 0.574(4) 1.050(4) 0.049 Uiso 0.864(6) 1 d D U P A 1
H3B H 0.787(5) 0.438(2) 1.024(4) 0.049 Uiso 0.864(6) 1 d D U P A 1


_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 2.2289(7) . ?
Zn1 Cl2A 2.2201(8) . ?
Zn1 Cl2B 2.281(5) . ?
Zn1 N1 2.028(2) . ?
Zn1 N3 2.032(2) 2_666 ?
O1 C10 1.421(3) . ?
O1 C11 1.369(3) . ?
O2 C16 1.379(3) . ?
O2 C17 1.436(3) . ?
N1 N2 1.361(3) . ?
N1 C9 1.340(3) . ?
N2 H2 0.8800 . ?
N2 C7 1.352(3) . ?
N3 N4 1.350(3) . ?
N3 C18 1.338(3) . ?
N4 H4 0.8800 . ?
N4 C20 1.351(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C1 C6 1.393(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C7 1.472(4) . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 C10 1.500(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.383(4) . ?
C11 C16 1.404(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.490(4) . ?
C18 C19 1.396(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 C21 1.466(4) . ?
C21 C22 1.384(4) . ?
C21 C26 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
O3 H3A 0.944(19) . ?
O3 H3B 0.948(19) . ?

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 Cl2B 126.18(18) . . ?
Cl2A Zn1 Cl1 114.74(5) . . ?
N1 Zn1 Cl1 109.03(6) . . ?
N1 Zn1 Cl2A 115.21(8) . . ?
N1 Zn1 Cl2B 95.3(3) . . ?
N1 Zn1 N3 107.79(9) . 2_666 ?
N3 Zn1 Cl1 103.19(6) 2_666 . ?
N3 Zn1 Cl2A 105.90(7) 2_666 . ?
N3 Zn1 Cl2B 114.10(19) 2_666 . ?
C11 O1 C10 120.0(2) . . ?
C16 O2 C17 117.5(2) . . ?
N2 N1 Zn1 125.02(17) . . ?
C9 N1 Zn1 128.34(18) . . ?
C9 N1 N2 105.5(2) . . ?
N1 N2 H2 124.2 . . ?
C7 N2 N1 111.5(2) . . ?
C7 N2 H2 124.2 . . ?
N4 N3 Zn1 120.95(16) . 2_666 ?
C18 N3 Zn1 131.90(19) . 2_666 ?
C18 N3 N4 105.9(2) . . ?
N3 N4 H4 123.9 . . ?
N3 N4 C20 112.2(2) . . ?
C20 N4 H4 123.9 . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.3(3) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 122.2(2) . . ?
C5 C6 C7 118.7(2) . . ?
N2 C7 C6 123.8(2) . . ?
N2 C7 C8 106.4(2) . . ?
C8 C7 C6 129.8(3) . . ?
C7 C8 H8 127.0 . . ?
C7 C8 C9 105.9(2) . . ?
C9 C8 H8 127.0 . . ?
N1 C9 C8 110.6(2) . . ?
N1 C9 C10 122.4(2) . . ?
C8 C9 C10 127.0(2) . . ?
O1 C10 C9 103.5(2) . . ?
O1 C10 H10A 111.1 . . ?
O1 C10 H10B 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
O1 C11 C12 125.8(3) . . ?
O1 C11 C16 113.8(2) . . ?
C12 C11 C16 120.3(2) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
O2 C16 C11 114.0(2) . . ?
C15 C16 O2 126.0(3) . . ?
C15 C16 C11 120.0(3) . . ?
O2 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
O2 C17 C18 107.0(2) . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
N3 C18 C17 118.8(2) . . ?
N3 C18 C19 110.1(2) . . ?
C19 C18 C17 131.1(2) . . ?
C18 C19 H19 127.0 . . ?
C20 C19 C18 106.1(2) . . ?
C20 C19 H19 127.0 . . ?
N4 C20 C19 105.7(2) . . ?
N4 C20 C21 123.0(2) . . ?
C19 C20 C21 131.1(2) . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 C26 119.3(3) . . ?
C26 C21 C20 121.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
H3A O3 H3B 102(3) . . ?

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 N2 C7 -169.76(16) . . . . ?
Zn1 N1 C9 C8 168.53(17) . . . . ?
Zn1 N1 C9 C10 -13.2(3) . . . . ?
Zn1 N3 N4 C20 168.74(18) 2_666 . . . ?
Zn1 N3 C18 C17 12.4(4) 2_666 . . . ?
Zn1 N3 C18 C19 -167.67(19) 2_666 . . . ?
O1 C11 C12 C13 179.4(2) . . . . ?
O1 C11 C16 O2 -0.3(3) . . . . ?
O1 C11 C16 C15 -178.1(2) . . . . ?
O2 C17 C18 N3 84.6(3) . . . . ?
O2 C17 C18 C19 -95.3(3) . . . . ?
N1 N2 C7 C6 -178.8(2) . . . . ?
N1 N2 C7 C8 1.2(3) . . . . ?
N1 C9 C10 O1 -179.3(2) . . . . ?
N2 N1 C9 C8 0.2(3) . . . . ?
N2 N1 C9 C10 178.5(2) . . . . ?
N2 C7 C8 C9 -1.1(3) . . . . ?
N3 N4 C20 C19 0.6(3) . . . . ?
N3 N4 C20 C21 -176.2(2) . . . . ?
N3 C18 C19 C20 1.2(3) . . . . ?
N4 N3 C18 C17 179.2(2) . . . . ?
N4 N3 C18 C19 -0.9(3) . . . . ?
N4 C20 C21 C22 -165.1(3) . . . . ?
N4 C20 C21 C26 17.8(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C7 N2 -9.5(4) . . . . ?
C1 C6 C7 C8 170.4(3) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C1 C6 C7 -179.7(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 N2 169.6(2) . . . . ?
C5 C6 C7 C8 -10.4(4) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 N1 0.6(3) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
C8 C9 C10 O1 -1.3(3) . . . . ?
C9 N1 N2 C7 -0.9(3) . . . . ?
C10 O1 C11 C12 -1.6(4) . . . . ?
C10 O1 C11 C16 178.6(2) . . . . ?
C11 O1 C10 C9 -176.8(2) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C11 C16 O2 179.8(2) . . . . ?
C12 C11 C16 C15 2.0(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 2.0(4) . . . . ?
C14 C15 C16 O2 179.9(2) . . . . ?
C14 C15 C16 C11 -2.6(4) . . . . ?
C16 O2 C17 C18 -147.5(2) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
C17 O2 C16 C11 166.3(2) . . . . ?
C17 O2 C16 C15 -16.0(3) . . . . ?
C17 C18 C19 C20 -178.9(3) . . . . ?
C18 N3 N4 C20 0.2(3) . . . . ?
C18 C19 C20 N4 -1.1(3) . . . . ?
C18 C19 C20 C21 175.4(3) . . . . ?
C19 C20 C21 C22 18.9(5) . . . . ?
C19 C20 C21 C26 -158.2(3) . . . . ?
C20 C21 C22 C23 -176.7(3) . . . . ?
C20 C21 C26 C25 177.7(2) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C26 C21 C22 C23 0.4(5) . . . . ?

_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 3.886
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_2ver0-26329_iii
_database_code_depnum_ccdc_archive 'CCDC 2339723'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 Cl2 N5 Zn, 2.459(H2 O)'
_chemical_formula_sum            'C19 H29.92 Cl2 N5 O2.46 Zn'
_chemical_formula_weight         504.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn Cl2 C19 H25 N5'
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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0761(4)
_cell_length_b                   11.1556(5)
_cell_length_c                   11.5131(4)
_cell_angle_alpha                67.436(3)
_cell_angle_beta                 84.168(3)
_cell_angle_gamma                75.427(4)
_cell_volume                     1156.60(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.4310
_cell_measurement_theta_min      4.1450
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             525
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.187
_diffrn_reflns_theta_min         4.158
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -38.00   0.50    0.70    --  -47.51 -28.00  44.00  156
  2  ω    -12.00  14.00   0.50    0.70    --  -47.51  28.00-153.00   52
  3  ω     37.00 118.00   0.50    0.70    --   47.51  28.00-153.00  162
  4  ω   -176.00-109.00   0.50    2.00    -- -106.00 -28.00  44.00  134
  5  ω    141.00 178.00   0.50    2.00    --  113.25  28.00-153.00   74
  6  ω    111.00 138.00   0.50    2.00    --  113.25  28.00-153.00   54
  7  ω    -57.00  24.00   0.50    0.70    --  -47.51  57.00 -30.00  162
  8  ω   -110.00 -85.00   0.50    0.70    --  -47.51-125.00 -30.00   50
  9  ω     76.00 117.00   0.50    0.70    --   47.51 125.00-120.00   82
 10  ω    -21.00   4.00   0.50    0.70    --   47.51 -28.00  44.00   50
 11  ω    -27.00  19.00   0.50    0.70    --   47.51 -19.00 -90.00   92
 12  ω    -22.00  68.00   0.50    0.70    --   47.51 -77.00-180.00  180
 13  ω    -70.00 -36.00   0.50    2.00    -- -106.00  61.00-180.00   68
 14  ω   -118.00 -93.00   0.50    2.00    -- -106.00 -30.00   0.00   50
 15  ω    -83.00 -42.00   0.50    2.00    -- -106.00 144.00-175.07   82
 16  ω   -120.00 -93.00   0.50    2.00    -- -106.00 136.00 -16.32   54
 17  ω   -131.00 -99.00   0.50    2.00    -- -106.00 -77.00   0.00   64
 18  ω    -76.00 -33.00   0.50    2.00    -- -106.00 125.00 -90.00   86
 19  ω   -107.00 -78.00   0.50    2.00    -- -106.00 125.00 -30.00   58
 20  ω   -108.00 -83.00   0.50    2.00    -- -106.00 109.00  55.12   50
 21  ω    -71.00 -33.00   0.50    2.00    -- -106.00  61.00   0.00   76
 22  ω   -111.00 -82.00   0.50    2.00    -- -106.00 125.00-180.00   58
 23  ω   -108.00 -80.00   0.50    2.00    -- -106.00 110.00  96.43   56
 24  ω   -142.00-107.00   0.50    2.00    -- -106.00 -30.00 -90.00   70
 25  ω   -126.00-101.00   0.50    2.00    -- -106.00 144.00-108.68   50
 26  ω    -64.00 -36.00   0.50    2.00    -- -106.00 109.00  55.12   56
 27  ω   -176.00-136.00   0.50    2.00    -- -106.00 -30.00   0.00   80
 28  ω   -177.00-139.00   0.50    2.00    -- -106.00 -77.00   0.00   76
 29  ω   -111.00 -85.00   0.50    2.00    -- -106.00 125.00 -90.00   52
 30  ω    -68.00 -42.00   0.50    2.00    -- -106.00 144.00-108.68   52
 31  ω   -126.00 -89.00   0.50    2.00    -- -106.00 144.00 109.55   74
 32  ω    -82.00 -56.00   0.50    2.00    -- -106.00 144.00 109.55   52
 33  ω    -71.00 -41.00   0.50    2.00    -- -106.00 125.00-180.00   60
 34  ω    -72.00 -36.00   0.50    2.00    -- -106.00 125.00 -30.00   72
 35  ω   -126.00 -92.00   0.50    2.00    -- -106.00 144.00-175.07   68
 36  ω     43.00  75.00   0.50    2.00    --  113.25 -94.00-180.00   64
 37  ω    101.00 149.00   0.50    2.00    --  113.25  15.00 120.00   96
 38  ω     43.00  69.00   0.50    2.00    --  113.25 -61.00  30.00   52
 39  ω     43.00 105.00   0.50    2.00    --  113.25 -77.00 -30.00  124
 40  ω     42.00 104.00   0.50    2.00    --  113.25 -94.00  60.00  124
 41  ω     53.00 103.00   0.50    2.00    --  113.25 -77.00-180.00  100
 42  ω     42.00  86.00   0.50    2.00    --  113.25 -94.00 -60.00   88
 43  ω     44.00 100.00   0.50    2.00    --  113.25 -94.00 120.00  112
 44  ω     45.00  70.00   0.50    2.00    --  113.25 -61.00-150.00   50
 45  ω     45.00  70.00   0.50    2.00    --  113.25 -61.00 120.00   50
 46  ω    126.00 176.00   0.50    2.00    --  113.25 125.00  30.00  100
 47  ω     44.00  69.00   0.50    2.00    --  113.25 -61.00-180.00   50
 48  ω     76.00 115.00   0.50    2.00    --  113.25 125.00  30.00   78
 49  ω    118.00 175.00   0.50    2.00    --  113.25  45.00 150.00  114
 50  ω    109.00 175.00   0.50    2.00    --  113.25  30.00 -90.00  132
 51  ω    153.00 178.00   0.50    2.00    --  113.25  15.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1475324000
_diffrn_orient_matrix_UB_12      0.0849040000
_diffrn_orient_matrix_UB_13      -0.0307476000
_diffrn_orient_matrix_UB_21      0.0335954000
_diffrn_orient_matrix_UB_22      0.1036071000
_diffrn_orient_matrix_UB_23      0.0433434000
_diffrn_orient_matrix_UB_31      0.0454140000
_diffrn_orient_matrix_UB_32      0.0754107000
_diffrn_orient_matrix_UB_33      -0.1348076000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4272
_reflns_number_total             4845
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.068
_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)+(0.0240P)²+0.7582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H4B-O4
 0.96 with sigma of 0.02
 H3B-O3
 0.96 with sigma of 0.02
 H1A-O1
 0.96 with sigma of 0.02
 H1B-O1
 0.96 with sigma of 0.02
 H2A-O2
 0.96 with sigma of 0.02
 O3-H3A
 0.96 with sigma of 0.02
 H2B-O2
 0.96 with sigma of 0.02
 H4A-O4
 0.96 with sigma of 0.02
 H1B-H1A
 1.52 with sigma of 0.04
 H4A-H4B
 1.52 with sigma of 0.04
 H3B-H3A
 1.52 with sigma of 0.04
 H2B-H2A
 1.52 with sigma of 0.04
3. Others
 Sof(O2)=Sof(H2A)=Sof(H2B)=Sof(O4)=Sof(H4A)=Sof(H4B)=1-FVAR(1)
 Sof(O3)=Sof(H3A)=Sof(H3B)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), C2(H2), C3(H3), C4(H4), C7(H7), C14(H14)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.27412(3) 0.50800(2) 0.25776(2) 0.01579(8) Uani 1 1 d . . . . .
Cl1 Cl 0.20094(5) 0.37173(5) 0.18674(5) 0.02679(12) Uani 1 1 d . . . . .
Cl2 Cl 0.41911(5) 0.63258(5) 0.13334(4) 0.02107(11) Uani 1 1 d . . . . .
N1 N 0.54767(17) 0.26019(16) 0.38920(14) 0.0198(3) Uani 1 1 d . . . . .
H1 H 0.576010 0.238975 0.323228 0.024 Uiso 1 1 calc R U . . .
N2 N 0.43747(17) 0.35757(16) 0.38822(14) 0.0193(3) Uani 1 1 d . . . . .
N3 N 0.22578(16) 0.52377(16) 0.43433(14) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.08024(16) 0.65701(16) 0.23027(14) 0.0169(3) Uani 1 1 d . . . . .
N5 N -0.01157(16) 0.73543(16) 0.13852(14) 0.0181(3) Uani 1 1 d . . . . .
H5 H -0.002538 0.737754 0.060902 0.022 Uiso 1 1 calc R U . . .
C1 C 0.3120(2) 0.45154(19) 0.53204(16) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.2839(2) 0.4630(2) 0.64865(17) 0.0216(4) Uani 1 1 d . . . . .
H2 H 0.347483 0.415806 0.715718 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1610(2) 0.5451(2) 0.66445(17) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.138096 0.551849 0.744164 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0704(2) 0.6180(2) 0.56410(18) 0.0208(4) Uani 1 1 d . . . . .
H4 H -0.014779 0.673415 0.574444 0.025 Uiso 1 1 calc R U . . .
C5 C 0.10887(19) 0.60694(19) 0.44859(17) 0.0172(3) Uani 1 1 d . . . . .
C6 C 0.02807(19) 0.68193(19) 0.33271(17) 0.0172(4) Uani 1 1 d . . . . .
C7 C -0.0961(2) 0.7772(2) 0.30569(17) 0.0195(4) Uani 1 1 d . . . . .
H7 H -0.152725 0.812020 0.361903 0.023 Uiso 1 1 calc R U . . .
C8 C -0.11906(19) 0.8101(2) 0.17923(17) 0.0188(4) Uani 1 1 d . . . . .
C9 C -0.2344(2) 0.9080(2) 0.09328(19) 0.0249(4) Uani 1 1 d . . . . .
C10 C -0.3435(3) 0.9652(5) 0.1711(3) 0.0844(16) Uani 1 1 d . . . . .
H10A H -0.381846 0.893438 0.233057 0.127 Uiso 1 1 calc R U . . .
H10B H -0.416674 1.032193 0.115789 0.127 Uiso 1 1 calc R U . . .
H10C H -0.302447 1.007016 0.214792 0.127 Uiso 1 1 calc R U . . .
C11 C -0.1801(3) 1.0227(2) -0.0060(3) 0.0396(6) Uani 1 1 d . . . . .
H11A H -0.140293 1.067101 0.035792 0.059 Uiso 1 1 calc R U . . .
H11B H -0.255623 1.086979 -0.060079 0.059 Uiso 1 1 calc R U . . .
H11C H -0.109613 0.987261 -0.057200 0.059 Uiso 1 1 calc R U . . .
C12 C -0.2930(3) 0.8391(3) 0.0263(3) 0.0497(8) Uani 1 1 d . . . . .
H12A H -0.221472 0.806359 -0.025768 0.075 Uiso 1 1 calc R U . . .
H12B H -0.369383 0.902630 -0.027150 0.075 Uiso 1 1 calc R U . . .
H12C H -0.326004 0.763810 0.088705 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4298(2) 0.35878(19) 0.50438(17) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.5366(2) 0.2617(2) 0.57936(17) 0.0217(4) Uani 1 1 d . . . . .
H14 H 0.554518 0.243452 0.664659 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6110(2) 0.19774(19) 0.50264(17) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.7276(2) 0.0758(2) 0.53084(18) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.7995(2) 0.0531(2) 0.6507(2) 0.0283(4) Uani 1 1 d . . . . .
H17A H 0.838318 0.129582 0.637622 0.042 Uiso 1 1 calc R U . . .
H17B H 0.873172 -0.028086 0.671251 0.042 Uiso 1 1 calc R U . . .
H17C H 0.733099 0.043293 0.720213 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6708(2) -0.0469(2) 0.5526(2) 0.0275(4) Uani 1 1 d . . . . .
H18A H 0.602863 -0.056598 0.620882 0.041 Uiso 1 1 calc R U . . .
H18B H 0.745932 -0.126933 0.575375 0.041 Uiso 1 1 calc R U . . .
H18C H 0.627270 -0.035212 0.475426 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8290(2) 0.0915(2) 0.4203(2) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.779859 0.111590 0.343357 0.040 Uiso 1 1 calc R U . . .
H19B H 0.899538 0.008457 0.437384 0.040 Uiso 1 1 calc R U . . .
H19C H 0.872252 0.164640 0.409383 0.040 Uiso 1 1 calc R U . . .
O1 O 0.95240(17) 0.27380(17) 0.10078(14) 0.0295(3) Uani 1 1 d D . . . .
H1A H 1.014(3) 0.311(3) 0.124(3) 0.044 Uiso 1 1 d D U . . .
H1B H 0.867(2) 0.330(3) 0.100(3) 0.044 Uiso 1 1 d D U . . .
O2 O 0.7203(4) 0.4688(4) 0.0881(3) 0.0322(9) Uani 0.459(4) 1 d D . P A 1
H2A H 0.627(3) 0.501(7) 0.108(6) 0.048 Uiso 0.459(4) 1 d D U P A 1
H2B H 0.726(6) 0.524(6) 0.000(3) 0.048 Uiso 0.459(4) 1 d D U P A 1
O4 O 0.5147(4) 0.2437(4) 0.1616(3) 0.0279(9) Uani 0.459(4) 1 d D . P A 1
H4A H 0.552(5) 0.272(6) 0.079(3) 0.042 Uiso 0.459(4) 1 d D U P A 1
H4B H 0.420(3) 0.290(6) 0.150(5) 0.042 Uiso 0.459(4) 1 d D U P A 1
O3 O 0.6544(3) 0.3543(3) 0.1354(2) 0.0264(7) Uani 0.541(4) 1 d D . P A 2
H3A H 0.629(5) 0.346(5) 0.064(3) 0.040 Uiso 0.541(4) 1 d D U P A 2
H3B H 0.604(5) 0.438(3) 0.135(5) 0.040 Uiso 0.541(4) 1 d D U P A 2


_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 2.2724(5) . ?
Zn1 Cl2 2.2774(5) . ?
Zn1 N2 2.2269(16) . ?
Zn1 N3 2.1049(15) . ?
Zn1 N4 2.1835(16) . ?
N1 H1 0.8800 . ?
N1 N2 1.341(2) . ?
N1 C15 1.358(2) . ?
N2 C13 1.337(2) . ?
N3 C1 1.349(2) . ?
N3 C5 1.343(3) . ?
N4 N5 1.349(2) . ?
N4 C6 1.340(2) . ?
N5 H5 0.8800 . ?
N5 C8 1.352(3) . ?
C1 C2 1.391(3) . ?
C1 C13 1.462(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.471(3) . ?
C6 C7 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(3) . ?
C8 C9 1.513(3) . ?
C9 C10 1.518(4) . ?
C9 C11 1.532(3) . ?
C9 C12 1.520(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.401(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 C16 1.507(3) . ?
C16 C17 1.528(3) . ?
C16 C18 1.539(3) . ?
C16 C19 1.532(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 H1A 0.938(17) . ?
O1 H1B 0.928(17) . ?
O2 H2A 0.96(2) . ?
O2 H2B 0.97(2) . ?
O4 H4A 0.947(19) . ?
O4 H4B 0.96(2) . ?
O3 H3A 0.933(19) . ?
O3 H3B 0.940(19) . ?

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 118.25(2) . . ?
N2 Zn1 Cl1 99.19(5) . . ?
N2 Zn1 Cl2 94.68(4) . . ?
N3 Zn1 Cl1 125.39(4) . . ?
N3 Zn1 Cl2 116.31(4) . . ?
N3 Zn1 N2 73.99(6) . . ?
N3 Zn1 N4 74.89(6) . . ?
N4 Zn1 Cl1 96.25(4) . . ?
N4 Zn1 Cl2 101.69(4) . . ?
N4 Zn1 N2 148.74(6) . . ?
N2 N1 H1 123.5 . . ?
N2 N1 C15 112.98(16) . . ?
C15 N1 H1 123.5 . . ?
N1 N2 Zn1 139.96(12) . . ?
C13 N2 Zn1 114.94(13) . . ?
C13 N2 N1 105.11(15) . . ?
C1 N3 Zn1 120.24(13) . . ?
C5 N3 Zn1 119.42(12) . . ?
C5 N3 C1 120.34(16) . . ?
N5 N4 Zn1 139.47(12) . . ?
C6 N4 Zn1 115.51(12) . . ?
C6 N4 N5 105.00(15) . . ?
N4 N5 H5 123.8 . . ?
N4 N5 C8 112.40(15) . . ?
C8 N5 H5 123.8 . . ?
N3 C1 C2 121.22(19) . . ?
N3 C1 C13 113.89(16) . . ?
C2 C1 C13 124.82(17) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.30(18) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.48(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.92(19) . . ?
C5 C4 H4 121.0 . . ?
N3 C5 C4 121.60(17) . . ?
N3 C5 C6 113.95(16) . . ?
C4 C5 C6 124.45(18) . . ?
N4 C6 C5 116.20(17) . . ?
N4 C6 C7 111.06(16) . . ?
C7 C6 C5 132.74(18) . . ?
C6 C7 H7 127.4 . . ?
C8 C7 C6 105.29(17) . . ?
C8 C7 H7 127.4 . . ?
N5 C8 C7 106.23(17) . . ?
N5 C8 C9 122.44(17) . . ?
C7 C8 C9 131.32(18) . . ?
C8 C9 C10 108.73(18) . . ?
C8 C9 C11 109.76(17) . . ?
C8 C9 C12 110.13(19) . . ?
C10 C9 C11 108.5(3) . . ?
C10 C9 C12 111.2(3) . . ?
C12 C9 C11 108.46(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C1 116.64(17) . . ?
N2 C13 C14 110.94(17) . . ?
C14 C13 C1 132.31(17) . . ?
C13 C14 H14 127.3 . . ?
C15 C14 C13 105.47(16) . . ?
C15 C14 H14 127.3 . . ?
N1 C15 C14 105.48(17) . . ?
N1 C15 C16 122.69(17) . . ?
C14 C15 C16 131.52(17) . . ?
C15 C16 C17 109.22(17) . . ?
C15 C16 C18 109.39(16) . . ?
C15 C16 C19 110.77(16) . . ?
C17 C16 C18 108.51(17) . . ?
C17 C16 C19 110.74(17) . . ?
C19 C16 C18 108.18(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H1A O1 H1B 105(2) . . ?
H2A O2 H2B 102(4) . . ?
H4A O4 H4B 103(4) . . ?
H3A O3 H3B 107(3) . . ?

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 N2 C13 C1 3.7(2) . . . . ?
Zn1 N2 C13 C14 -179.69(13) . . . . ?
Zn1 N3 C1 C2 178.26(14) . . . . ?
Zn1 N3 C1 C13 -4.6(2) . . . . ?
Zn1 N3 C5 C4 178.09(14) . . . . ?
Zn1 N3 C5 C6 -1.5(2) . . . . ?
Zn1 N4 N5 C8 178.98(14) . . . . ?
Zn1 N4 C6 C5 0.6(2) . . . . ?
Zn1 N4 C6 C7 -179.39(12) . . . . ?
N1 N2 C13 C1 -176.27(16) . . . . ?
N1 N2 C13 C14 0.3(2) . . . . ?
N1 C15 C16 C17 165.02(18) . . . . ?
N1 C15 C16 C18 -76.4(2) . . . . ?
N1 C15 C16 C19 42.8(2) . . . . ?
N2 N1 C15 C14 -1.0(2) . . . . ?
N2 N1 C15 C16 173.31(16) . . . . ?
N2 C13 C14 C15 -0.9(2) . . . . ?
N3 C1 C2 C3 3.6(3) . . . . ?
N3 C1 C13 N2 0.3(2) . . . . ?
N3 C1 C13 C14 -175.44(19) . . . . ?
N3 C5 C6 N4 0.5(2) . . . . ?
N3 C5 C6 C7 -179.44(19) . . . . ?
N4 N5 C8 C7 -0.5(2) . . . . ?
N4 N5 C8 C9 178.83(17) . . . . ?
N4 C6 C7 C8 0.3(2) . . . . ?
N5 N4 C6 C5 179.38(15) . . . . ?
N5 N4 C6 C7 -0.6(2) . . . . ?
N5 C8 C9 C10 175.0(3) . . . . ?
N5 C8 C9 C11 -66.5(3) . . . . ?
N5 C8 C9 C12 52.9(3) . . . . ?
C1 N3 C5 C4 -2.3(3) . . . . ?
C1 N3 C5 C6 178.07(16) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C1 C13 C14 C15 175.0(2) . . . . ?
C2 C1 C13 N2 177.35(18) . . . . ?
C2 C1 C13 C14 1.6(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 N3 3.5(3) . . . . ?
C3 C4 C5 C6 -176.97(17) . . . . ?
C4 C5 C6 N4 -179.07(17) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 N3 C1 C2 -1.3(3) . . . . ?
C5 N3 C1 C13 175.86(16) . . . . ?
C5 C6 C7 C8 -179.68(19) . . . . ?
C6 N4 N5 C8 0.7(2) . . . . ?
C6 C7 C8 N5 0.1(2) . . . . ?
C6 C7 C8 C9 -179.2(2) . . . . ?
C7 C8 C9 C10 -5.9(4) . . . . ?
C7 C8 C9 C11 112.7(3) . . . . ?
C7 C8 C9 C12 -128.0(2) . . . . ?
C13 C1 C2 C3 -173.23(18) . . . . ?
C13 C14 C15 N1 1.1(2) . . . . ?
C13 C14 C15 C16 -172.48(19) . . . . ?
C14 C15 C16 C17 -22.3(3) . . . . ?
C14 C15 C16 C18 96.3(2) . . . . ?
C14 C15 C16 C19 -144.5(2) . . . . ?
C15 N1 N2 Zn1 -179.52(15) . . . . ?
C15 N1 N2 C13 0.4(2) . . . . ?

_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 2.097
_oxdiff_exptl_absorpt_empirical_full_min 0.480
