# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_[ZnL(N3)2]
_database_code_depnum_ccdc_archive 'CCDC 2339925'
loop_
_audit_author_name
_audit_author_address
'Andrej Pevec'
;Faculty of Chemistry and Chemical Technology, University of Ljubljana
Slovenia
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Br N10 O Zn'
_chemical_formula_weight         462.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7113(5)
_cell_length_b                   9.6246(9)
_cell_length_c                   13.1176(9)
_cell_angle_alpha                100.371(7)
_cell_angle_beta                 106.222(6)
_cell_angle_gamma                100.696(7)
_cell_volume                     890.39(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2034
_cell_measurement_theta_min      3.1110
_cell_measurement_theta_max      27.6930

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.647
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_reflns_number            7401
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4073
_reflns_number_gt                2805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4073
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001

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 0.61945(5) 0.35236(4) 0.28331(3) 0.04295(13) Uani 1 1 d . . . . .
Br1 Br 0.66976(6) 0.05313(4) 0.42436(3) 0.05879(14) Uani 1 1 d . . . . .
O1 O 0.5531(3) 0.4743(3) 0.16067(17) 0.0545(6) Uani 1 1 d . . . . .
N1 N 0.7225(3) 0.3506(3) 0.46787(19) 0.0390(6) Uani 1 1 d . . . . .
N2 N 0.6921(3) 0.5651(3) 0.3704(2) 0.0399(6) Uani 1 1 d . . . . .
N3 N 0.6751(4) 0.6720(3) 0.3121(2) 0.0433(6) Uani 1 1 d . . . . .
N4 N 0.7386(4) 0.7919(3) 0.1138(2) 0.0440(7) Uani 1 1 d . . . . .
N5 N 0.7838(4) 0.2518(4) 0.2239(3) 0.0586(8) Uani 1 1 d . . . . .
N6 N 0.8378(4) 0.2865(4) 0.1540(2) 0.0583(8) Uani 1 1 d . . . . .
N7 N 0.8942(6) 0.3171(5) 0.0869(3) 0.1024(15) Uani 1 1 d . . . . .
N8 N 0.3721(4) 0.2181(4) 0.2496(2) 0.0517(7) Uani 1 1 d . . . . .
N9 N 0.3397(4) 0.0905(4) 0.2131(2) 0.0486(7) Uani 1 1 d . . . . .
N10 N 0.3005(5) -0.0345(4) 0.1772(3) 0.0738(10) Uani 1 1 d . . . . .
C1 C 0.7191(4) 0.2417(4) 0.5154(3) 0.0419(8) Uani 1 1 d . . . . .
C2 C 0.7463(5) 0.2556(4) 0.6263(3) 0.0502(9) Uani 1 1 d . . . . .
H2 H 0.740498 0.174720 0.655930 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7820(5) 0.3936(4) 0.6903(3) 0.0501(9) Uani 1 1 d . . . . .
H3 H 0.799820 0.407845 0.764892 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7916(4) 0.5115(4) 0.6438(2) 0.0445(8) Uani 1 1 d . . . . .
H4 H 0.818756 0.605872 0.686651 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7600(4) 0.4862(4) 0.5323(2) 0.0375(7) Uani 1 1 d . . . . .
C6 C 0.7577(4) 0.6063(3) 0.4752(2) 0.0385(7) Uani 1 1 d . . . . .
C7 C 0.8240(5) 0.7593(4) 0.5398(3) 0.0537(9) Uani 1 1 d . . . . .
H7A H 0.848890 0.821968 0.493590 0.081 Uiso 1 1 calc R U . . .
H7B H 0.936245 0.770429 0.598859 0.081 Uiso 1 1 calc R U . . .
H7C H 0.730061 0.785198 0.569061 0.081 Uiso 1 1 calc R U . . .
C8 C 0.6014(4) 0.6087(4) 0.2062(3) 0.0415(8) Uani 1 1 d . . . . .
C9 C 0.5680(4) 0.7133(4) 0.1330(3) 0.0445(8) Uani 1 1 d . . . . .
H9A H 0.477675 0.658952 0.062693 0.053 Uiso 1 1 calc R U . . .
H9B H 0.513208 0.785144 0.165461 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8691(5) 0.9006(4) 0.2163(3) 0.0601(10) Uani 1 1 d . . . . .
H10A H 0.808839 0.974261 0.237751 0.090 Uiso 1 1 calc R U . . .
H10B H 0.979826 0.945110 0.202731 0.090 Uiso 1 1 calc R U . . .
H10C H 0.901836 0.851636 0.273893 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6761(6) 0.8755(5) 0.0296(3) 0.0753(13) Uani 1 1 d . . . . .
H11A H 0.593492 0.808720 -0.037288 0.113 Uiso 1 1 calc R U . . .
H11B H 0.782827 0.928004 0.016285 0.113 Uiso 1 1 calc R U . . .
H11C H 0.612060 0.943025 0.056195 0.113 Uiso 1 1 calc R U . . .
C12 C 0.8369(6) 0.6859(5) 0.0726(3) 0.0721(12) Uani 1 1 d . . . . .
H12A H 0.881083 0.635749 0.127803 0.108 Uiso 1 1 calc R U . . .
H12B H 0.940622 0.737190 0.055996 0.108 Uiso 1 1 calc R U . . .
H12C H 0.752126 0.616478 0.007663 0.108 Uiso 1 1 calc R U . . .


_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 N5 1.971(3) . ?
Zn1 N8 1.978(3) . ?
Zn1 N2 2.046(3) . ?
Zn1 O1 2.161(2) . ?
Zn1 N1 2.332(2) . ?
Br1 C1 1.890(3) . ?
O1 C8 1.261(4) . ?
N1 C1 1.313(4) . ?
N1 C5 1.352(4) . ?
N2 C6 1.283(4) . ?
N2 N3 1.392(3) . ?
N3 C8 1.322(4) . ?
N4 C12 1.491(4) . ?
N4 C9 1.501(4) . ?
N4 C10 1.504(4) . ?
N4 C11 1.505(4) . ?
N5 N6 1.183(4) . ?
N6 N7 1.144(4) . ?
N8 N9 1.187(4) . ?
N9 N10 1.158(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(4) . ?
C6 C7 1.476(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.519(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
N5 Zn1 N8 110.68(13) . . ?
N5 Zn1 N2 125.45(12) . . ?
N8 Zn1 N2 123.85(11) . . ?
N5 Zn1 O1 97.50(11) . . ?
N8 Zn1 O1 99.93(11) . . ?
N2 Zn1 O1 75.36(9) . . ?
N5 Zn1 N1 102.32(11) . . ?
N8 Zn1 N1 95.36(11) . . ?
N2 Zn1 N1 73.51(9) . . ?
O1 Zn1 N1 148.78(9) . . ?
C8 O1 Zn1 109.50(19) . . ?
C1 N1 C5 117.4(3) . . ?
C1 N1 Zn1 130.8(2) . . ?
C5 N1 Zn1 110.66(18) . . ?
C6 N2 N3 118.0(3) . . ?
C6 N2 Zn1 124.0(2) . . ?
N3 N2 Zn1 117.95(19) . . ?
C8 N3 N2 109.2(3) . . ?
C12 N4 C9 110.5(3) . . ?
C12 N4 C10 110.1(3) . . ?
C9 N4 C10 111.3(2) . . ?
C12 N4 C11 109.8(3) . . ?
C9 N4 C11 107.6(3) . . ?
C10 N4 C11 107.5(3) . . ?
N6 N5 Zn1 121.5(3) . . ?
N7 N6 N5 177.6(4) . . ?
N9 N8 Zn1 123.2(2) . . ?
N10 N9 N8 177.2(4) . . ?
N1 C1 C2 124.6(3) . . ?
N1 C1 Br1 116.9(2) . . ?
C2 C1 Br1 118.5(2) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 121.8(3) . . ?
N2 C6 C7 125.2(3) . . ?
N2 C6 C5 115.0(3) . . ?
C7 C6 C5 119.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 127.9(3) . . ?
O1 C8 C9 117.5(3) . . ?
N3 C8 C9 114.7(3) . . ?
N4 C9 C8 115.1(2) . . ?
N4 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
N4 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
C6 N2 N3 C8 -178.5(3) . . . . ?
Zn1 N2 N3 C8 3.6(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
Zn1 N1 C1 C2 -164.8(2) . . . . ?
C5 N1 C1 Br1 -179.2(2) . . . . ?
Zn1 N1 C1 Br1 14.2(4) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
Br1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
Zn1 N1 C5 C4 168.4(2) . . . . ?
C1 N1 C5 C6 -178.4(3) . . . . ?
Zn1 N1 C5 C6 -9.2(3) . . . . ?
C3 C4 C5 N1 -0.9(5) . . . . ?
C3 C4 C5 C6 176.7(3) . . . . ?
N3 N2 C6 C7 -2.5(5) . . . . ?
Zn1 N2 C6 C7 175.3(2) . . . . ?
N3 N2 C6 C5 176.1(3) . . . . ?
Zn1 N2 C6 C5 -6.2(4) . . . . ?
N1 C5 C6 N2 10.5(4) . . . . ?
C4 C5 C6 N2 -167.2(3) . . . . ?
N1 C5 C6 C7 -170.9(3) . . . . ?
C4 C5 C6 C7 11.4(5) . . . . ?
Zn1 O1 C8 N3 -2.4(4) . . . . ?
Zn1 O1 C8 C9 179.4(2) . . . . ?
N2 N3 C8 O1 -0.6(5) . . . . ?
N2 N3 C8 C9 177.7(2) . . . . ?
C12 N4 C9 C8 53.5(4) . . . . ?
C10 N4 C9 C8 -69.2(4) . . . . ?
C11 N4 C9 C8 173.3(3) . . . . ?
O1 C8 C9 N4 -103.9(3) . . . . ?
N3 C8 C9 N4 77.7(4) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.070


####################################################################### 
# 
# 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_[ZnL(OCN)2]
_database_code_depnum_ccdc_archive 'CCDC 2339926'
loop_
_audit_author_name
_audit_author_address
'Andrej Pevec'
;Faculty of Chemistry and Chemical Technology, University of Ljubljana
Slovenia
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H17 Br N6 O3 Zn'
_chemical_formula_weight         462.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4852(3)
_cell_length_b                   9.8974(5)
_cell_length_c                   13.2682(6)
_cell_angle_alpha                95.579(4)
_cell_angle_beta                 92.748(4)
_cell_angle_gamma                110.231(4)
_cell_volume                     914.44(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4902
_cell_measurement_theta_min      2.8770
_cell_measurement_theta_max      29.6080

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.553
_shelx_estimated_absorpt_T_min   0.270
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_reflns_number            10782
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4195
_reflns_number_gt                3284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+2.0301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4195
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001

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 0.78962(8) 0.64909(6) 0.73803(4) 0.03207(19) Uani 1 1 d . . . . .
Br1 Br 1.12538(8) 0.90461(5) 0.59082(4) 0.0440(2) Uani 1 1 d . . . . .
N1 N 0.8558(5) 0.6298(4) 0.5694(3) 0.0249(8) Uani 1 1 d . . . . .
N2 N 0.6273(5) 0.4418(4) 0.6750(3) 0.0235(7) Uani 1 1 d . . . . .
N3 N 0.5158(5) 0.3496(4) 0.7377(3) 0.0268(8) Uani 1 1 d . . . . .
N4 N 0.3304(7) 0.1800(4) 0.8987(3) 0.0365(10) Uani 1 1 d . . . . .
O1 O 0.6474(7) 0.5474(4) 0.8609(3) 0.0558(12) Uani 1 1 d . . . . .
C1 C 0.9648(6) 0.7252(5) 0.5163(4) 0.0271(9) Uani 1 1 d . . . . .
C2 C 0.9787(7) 0.7066(5) 0.4123(4) 0.0302(10) Uani 1 1 d . . . . .
H2 H 1.062725 0.780447 0.378601 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8641(7) 0.5755(5) 0.3609(3) 0.0302(10) Uani 1 1 d . . . . .
H3 H 0.865458 0.557165 0.289360 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7456(6) 0.4695(5) 0.4141(3) 0.0281(9) Uani 1 1 d . . . . .
H4 H 0.666867 0.378007 0.379443 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7445(6) 0.4995(5) 0.5185(3) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.6228(6) 0.3936(5) 0.5817(3) 0.0241(9) Uani 1 1 d . . . . .
C7 C 0.5067(7) 0.2416(5) 0.5369(4) 0.0323(10) Uani 1 1 d . . . . .
H7A H 0.512725 0.174253 0.585367 0.048 Uiso 1 1 calc R U . . .
H7B H 0.557944 0.217604 0.473799 0.048 Uiso 1 1 calc R U . . .
H7C H 0.373572 0.233507 0.522404 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5415(7) 0.4181(5) 0.8307(3) 0.0313(10) Uani 1 1 d . . . . .
C9 C 0.4344(8) 0.3406(5) 0.9146(4) 0.0372(12) Uani 1 1 d . . . . .
H9A H 0.527518 0.361592 0.974720 0.045 Uiso 1 1 calc R U . . .
H9B H 0.339956 0.386283 0.932872 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4484(16) 0.0975(10) 0.8629(7) 0.097(4) Uani 1 1 d . . . . .
H10A H 0.565908 0.126018 0.908330 0.146 Uiso 1 1 calc R U . . .
H10B H 0.481039 0.117525 0.793913 0.146 Uiso 1 1 calc R U . . .
H10C H 0.377496 -0.006420 0.862507 0.146 Uiso 1 1 calc R U . . .
C11 C 0.1615(11) 0.1431(8) 0.8237(5) 0.074(3) Uani 1 1 d . . . . .
H11A H 0.204247 0.171506 0.757730 0.111 Uiso 1 1 calc R U . . .
H11B H 0.078269 0.195157 0.847259 0.111 Uiso 1 1 calc R U . . .
H11C H 0.090702 0.038398 0.816745 0.111 Uiso 1 1 calc R U . . .
C12 C 0.2592(9) 0.1368(6) 0.9979(4) 0.0445(13) Uani 1 1 d . . . . .
H12A H 0.203234 0.030793 0.993004 0.067 Uiso 1 1 calc R U . . .
H12B H 0.161834 0.178617 1.015015 0.067 Uiso 1 1 calc R U . . .
H12C H 0.365749 0.172544 1.051056 0.067 Uiso 1 1 calc R U . . .
N5 N 0.6948(7) 0.8080(5) 0.7338(3) 0.0421(10) Uani 1 1 d . . . . .
C13 C 0.7065(7) 0.9224(6) 0.7163(4) 0.0352(11) Uani 1 1 d . . . . .
O2 O 0.7134(7) 1.0405(5) 0.6993(4) 0.0705(15) Uani 1 1 d . . . . .
N6 N 1.0463(7) 0.6993(6) 0.8050(4) 0.0552(14) Uani 1 1 d . . . . .
C14A C 1.149(3) 0.7339(14) 0.8706(13) 0.049(4) Uani 0.581(17) 1 d . . P A 1
O3A O 1.2560(17) 0.7717(13) 0.9459(8) 0.101(5) Uani 0.581(17) 1 d . . P A 1
C14B C 1.146(3) 0.671(3) 0.8506(16) 0.054(5) Uani 0.419(17) 1 d . . P A 2
O3B O 1.263(3) 0.622(3) 0.8874(17) 0.148(11) Uani 0.419(17) 1 d . . 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 N5 1.940(5) . ?
Zn1 N6 1.954(5) . ?
Zn1 N2 2.057(4) . ?
Zn1 O1 2.133(4) . ?
Zn1 N1 2.319(4) . ?
Br1 C1 1.909(5) . ?
N1 C1 1.306(6) . ?
N1 C5 1.358(6) . ?
N2 C6 1.277(6) . ?
N2 N3 1.382(5) . ?
N3 C8 1.320(6) . ?
N4 C10 1.462(8) . ?
N4 C11 1.487(8) . ?
N4 C12 1.490(6) . ?
N4 C9 1.497(6) . ?
O1 C8 1.262(6) . ?
C1 C2 1.388(7) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.488(6) . ?
C6 C7 1.498(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.516(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
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 . ?
N5 C13 1.153(7) . ?
C13 O2 1.196(7) . ?
N6 C14B 1.07(2) . ?
N6 C14A 1.079(16) . ?
C14A O3A 1.192(17) . ?
C14B O3B 1.24(3) . ?

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
N5 Zn1 N6 115.9(2) . . ?
N5 Zn1 N2 121.31(18) . . ?
N6 Zn1 N2 122.8(2) . . ?
N5 Zn1 O1 101.01(19) . . ?
N6 Zn1 O1 94.7(2) . . ?
N2 Zn1 O1 75.31(14) . . ?
N5 Zn1 N1 97.37(16) . . ?
N6 Zn1 N1 99.9(2) . . ?
N2 Zn1 N1 73.41(14) . . ?
O1 Zn1 N1 148.61(14) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Zn1 131.0(3) . . ?
C5 N1 Zn1 111.3(3) . . ?
C6 N2 N3 118.2(4) . . ?
C6 N2 Zn1 124.1(3) . . ?
N3 N2 Zn1 117.7(3) . . ?
C8 N3 N2 109.2(4) . . ?
C10 N4 C11 108.1(7) . . ?
C10 N4 C12 110.1(5) . . ?
C11 N4 C12 107.7(5) . . ?
C10 N4 C9 113.6(6) . . ?
C11 N4 C9 110.2(5) . . ?
C12 N4 C9 106.9(4) . . ?
C8 O1 Zn1 110.4(3) . . ?
N1 C1 C2 126.3(4) . . ?
N1 C1 Br1 116.2(3) . . ?
C2 C1 Br1 117.5(3) . . ?
C3 C2 C1 116.3(4) . . ?
C3 C2 H2 121.9 . . ?
C1 C2 H2 121.9 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C5 115.2(4) . . ?
N2 C6 C7 123.6(4) . . ?
C5 C6 C7 121.2(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 127.4(4) . . ?
O1 C8 C9 112.8(4) . . ?
N3 C8 C9 119.8(4) . . ?
N4 C9 C8 120.5(4) . . ?
N4 C9 H9A 107.2 . . ?
C8 C9 H9A 107.2 . . ?
N4 C9 H9B 107.2 . . ?
C8 C9 H9B 107.2 . . ?
H9A C9 H9B 106.8 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N5 Zn1 153.2(4) . . ?
N5 C13 O2 178.0(6) . . ?
C14B N6 Zn1 149.8(15) . . ?
C14A N6 Zn1 153.0(12) . . ?
N6 C14A O3A 177(2) . . ?
N6 C14B O3B 168(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
C6 N2 N3 C8 179.2(4) . . . . ?
Zn1 N2 N3 C8 -1.0(5) . . . . ?
C5 N1 C1 C2 -0.2(7) . . . . ?
Zn1 N1 C1 C2 -172.5(3) . . . . ?
C5 N1 C1 Br1 -178.0(3) . . . . ?
Zn1 N1 C1 Br1 9.6(5) . . . . ?
N1 C1 C2 C3 1.0(7) . . . . ?
Br1 C1 C2 C3 178.8(3) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
Zn1 N1 C5 C4 173.4(3) . . . . ?
C1 N1 C5 C6 179.9(4) . . . . ?
Zn1 N1 C5 C6 -6.3(4) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C3 C4 C5 C6 179.8(4) . . . . ?
N3 N2 C6 C5 179.2(3) . . . . ?
Zn1 N2 C6 C5 -0.5(5) . . . . ?
N3 N2 C6 C7 -1.4(6) . . . . ?
Zn1 N2 C6 C7 178.9(3) . . . . ?
N1 C5 C6 N2 4.9(5) . . . . ?
C4 C5 C6 N2 -174.8(4) . . . . ?
N1 C5 C6 C7 -174.4(4) . . . . ?
C4 C5 C6 C7 5.8(6) . . . . ?
Zn1 O1 C8 N3 -0.2(7) . . . . ?
Zn1 O1 C8 C9 -179.3(4) . . . . ?
N2 N3 C8 O1 0.8(7) . . . . ?
N2 N3 C8 C9 179.8(4) . . . . ?
C10 N4 C9 C8 52.5(7) . . . . ?
C11 N4 C9 C8 -69.0(7) . . . . ?
C12 N4 C9 C8 174.2(5) . . . . ?
O1 C8 C9 N4 -168.7(5) . . . . ?
N3 C8 C9 N4 12.1(8) . . . . ?
Zn1 N6 C14B O3B 74(14) . . . . ?

_refine_diff_density_max         2.296
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.138


####################################################################### 
# 
# 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_[ZnL2](BF4)2
_database_code_depnum_ccdc_archive 'CCDC 2339927'
loop_
_audit_author_name
_audit_author_address
'Andrej Pevec'
;Faculty of Chemistry and Chemical Technology, University of Ljubljana
Slovenia
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 B2 Br2 F8 N8 O2 Zn'
_chemical_formula_weight         865.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.9095(8)
_cell_length_b                   12.4317(6)
_cell_length_c                   12.1295(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3454.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.8990
_cell_measurement_theta_max      30.1090

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.104
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_reflns_number            17331
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3959
_reflns_number_gt                3148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+5.2058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001

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 0.500000 0.35627(4) 0.250000 0.01620(12) Uani 1 2 d S T P . .
Br1 Br 0.38982(2) 0.16129(3) 0.16283(3) 0.04345(13) Uani 1 1 d . . . . .
N1 N 0.44850(9) 0.2321(2) 0.34703(19) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.52916(9) 0.36834(19) 0.40908(18) 0.0171(5) Uani 1 1 d . . . . .
N3 N 0.57697(9) 0.4332(2) 0.42895(19) 0.0193(5) Uani 1 1 d . . . . .
N4 N 0.69064(9) 0.5363(2) 0.43272(19) 0.0196(5) Uani 1 1 d . . . . .
O1 O 0.57387(8) 0.45757(17) 0.23900(16) 0.0226(5) Uani 1 1 d . . . . .
C1 C 0.40750(13) 0.1644(3) 0.3156(3) 0.0280(7) Uani 1 1 d . . . . .
C2 C 0.37662(15) 0.0968(3) 0.3855(3) 0.0379(9) Uani 1 1 d . . . . .
H2 H 0.347466 0.049417 0.358235 0.045 Uiso 1 1 calc R U . . .
C3 C 0.38995(14) 0.1013(3) 0.4953(3) 0.0404(9) Uani 1 1 d . . . . .
H3 H 0.370178 0.056101 0.546207 0.048 Uiso 1 1 calc R U . . .
C4 C 0.43248(13) 0.1723(3) 0.5320(3) 0.0315(8) Uani 1 1 d . . . . .
H4 H 0.441950 0.176107 0.608183 0.038 Uiso 1 1 calc R U . . .
C5 C 0.46105(11) 0.2375(2) 0.4565(2) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.50673(11) 0.3145(2) 0.4894(2) 0.0183(6) Uani 1 1 d . . . . .
C7 C 0.52627(14) 0.3235(3) 0.6064(2) 0.0307(7) Uani 1 1 d . . . . .
H7A H 0.548857 0.259505 0.626423 0.046 Uiso 1 1 calc R U . . .
H7B H 0.492088 0.329305 0.654583 0.046 Uiso 1 1 calc R U . . .
H7C H 0.550693 0.387701 0.614924 0.046 Uiso 1 1 calc R U . . .
C8 C 0.59631(11) 0.4698(2) 0.3336(2) 0.0193(6) Uani 1 1 d . . . . .
C9 C 0.65313(12) 0.5325(3) 0.3309(2) 0.0253(7) Uani 1 1 d . . . . .
H9A H 0.677218 0.502630 0.270433 0.030 Uiso 1 1 calc R U . . .
H9B H 0.643605 0.607633 0.310523 0.030 Uiso 1 1 calc R U . . .
C10 C 0.70714(13) 0.4265(3) 0.4713(3) 0.0352(8) Uani 1 1 d . . . . .
H10A H 0.735038 0.432435 0.532205 0.053 Uiso 1 1 calc R U . . .
H10B H 0.725057 0.386615 0.410357 0.053 Uiso 1 1 calc R U . . .
H10C H 0.672170 0.388419 0.496530 0.053 Uiso 1 1 calc R U . . .
C11 C 0.66156(13) 0.5972(3) 0.5235(3) 0.0372(9) Uani 1 1 d . . . . .
H11A H 0.626913 0.557759 0.548202 0.056 Uiso 1 1 calc R U . . .
H11B H 0.649933 0.668361 0.496558 0.056 Uiso 1 1 calc R U . . .
H11C H 0.688759 0.605440 0.585277 0.056 Uiso 1 1 calc R U . . .
C12 C 0.74548(12) 0.5950(3) 0.4013(3) 0.0301(7) Uani 1 1 d . . . . .
H12A H 0.770412 0.603210 0.466419 0.045 Uiso 1 1 calc R U . . .
H12B H 0.735409 0.666232 0.372266 0.045 Uiso 1 1 calc R U . . .
H12C H 0.766387 0.554023 0.344730 0.045 Uiso 1 1 calc R U . . .
B1 B 0.30826(17) 0.1803(3) 0.8154(3) 0.0311(8) Uani 1 1 d . . . . .
F1 F 0.27764(8) 0.08428(17) 0.80104(18) 0.0427(5) Uani 1 1 d . . . . .
F2 F 0.34386(10) 0.1689(2) 0.90603(19) 0.0583(7) Uani 1 1 d . . . . .
F3 F 0.26867(11) 0.26178(19) 0.83367(19) 0.0592(7) Uani 1 1 d . . . . .
F4 F 0.34039(11) 0.2021(2) 0.7226(2) 0.0647(7) 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 N2 2.047(2) . ?
Zn1 N2 2.047(2) 3_655 ?
Zn1 O1 2.1136(18) . ?
Zn1 O1 2.1136(18) 3_655 ?
Zn1 N1 2.272(2) . ?
Zn1 N1 2.272(2) 3_655 ?
Br1 C1 1.897(3) . ?
N1 C1 1.318(4) . ?
N1 C5 1.361(3) . ?
N2 C6 1.289(4) . ?
N2 N3 1.381(3) . ?
N3 C8 1.319(4) . ?
N4 C10 1.491(4) . ?
N4 C11 1.493(4) . ?
N4 C12 1.502(3) . ?
N4 C9 1.506(3) . ?
O1 C8 1.267(3) . ?
C1 C2 1.388(5) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.473(4) . ?
C6 C7 1.492(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
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 . ?
B1 F4 1.372(4) . ?
B1 F2 1.376(4) . ?
B1 F3 1.377(5) . ?
B1 F1 1.396(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
N2 Zn1 N2 171.59(14) . 3_655 ?
N2 Zn1 O1 75.79(8) . . ?
N2 Zn1 O1 99.10(8) 3_655 . ?
N2 Zn1 O1 99.09(8) . 3_655 ?
N2 Zn1 O1 75.79(8) 3_655 3_655 ?
O1 Zn1 O1 106.86(12) . 3_655 ?
N2 Zn1 N1 74.39(9) . . ?
N2 Zn1 N1 111.63(9) 3_655 . ?
O1 Zn1 N1 148.59(8) . . ?
O1 Zn1 N1 87.50(8) 3_655 . ?
N2 Zn1 N1 111.63(8) . 3_655 ?
N2 Zn1 N1 74.40(9) 3_655 3_655 ?
O1 Zn1 N1 87.50(8) . 3_655 ?
O1 Zn1 N1 148.59(8) 3_655 3_655 ?
N1 Zn1 N1 94.38(12) . 3_655 ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Zn1 130.9(2) . . ?
C5 N1 Zn1 111.26(17) . . ?
C6 N2 N3 119.2(2) . . ?
C6 N2 Zn1 122.96(19) . . ?
N3 N2 Zn1 117.77(17) . . ?
C8 N3 N2 108.3(2) . . ?
C10 N4 C11 110.2(3) . . ?
C10 N4 C12 108.2(2) . . ?
C11 N4 C12 108.3(2) . . ?
C10 N4 C9 111.9(2) . . ?
C11 N4 C9 111.5(2) . . ?
C12 N4 C9 106.5(2) . . ?
C8 O1 Zn1 109.82(17) . . ?
N1 C1 C2 125.0(3) . . ?
N1 C1 Br1 116.6(2) . . ?
C2 C1 Br1 118.4(2) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 116.5(2) . . ?
C4 C5 C6 122.4(3) . . ?
N2 C6 C5 114.6(2) . . ?
N2 C6 C7 124.0(3) . . ?
C5 C6 C7 121.3(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 128.1(2) . . ?
O1 C8 C9 112.9(2) . . ?
N3 C8 C9 119.0(2) . . ?
N4 C9 C8 119.2(2) . . ?
N4 C9 H9A 107.5 . . ?
C8 C9 H9A 107.5 . . ?
N4 C9 H9B 107.5 . . ?
C8 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F4 B1 F2 111.0(3) . . ?
F4 B1 F3 109.9(3) . . ?
F2 B1 F3 109.7(3) . . ?
F4 B1 F1 109.6(3) . . ?
F2 B1 F1 108.0(3) . . ?
F3 B1 F1 108.5(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
C6 N2 N3 C8 172.7(3) . . . . ?
Zn1 N2 N3 C8 -4.0(3) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
Zn1 N1 C1 C2 -175.6(3) . . . . ?
C5 N1 C1 Br1 178.6(2) . . . . ?
Zn1 N1 C1 Br1 4.0(4) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
Br1 C1 C2 C3 -179.5(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C1 N1 C5 C4 1.4(4) . . . . ?
Zn1 N1 C5 C4 176.9(2) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
Zn1 N1 C5 C6 -3.9(3) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
N3 N2 C6 C5 -172.4(2) . . . . ?
Zn1 N2 C6 C5 4.1(3) . . . . ?
N3 N2 C6 C7 4.9(4) . . . . ?
Zn1 N2 C6 C7 -178.6(2) . . . . ?
N1 C5 C6 N2 0.4(4) . . . . ?
C4 C5 C6 N2 179.5(3) . . . . ?
N1 C5 C6 C7 -176.9(3) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
Zn1 O1 C8 N3 -4.1(4) . . . . ?
Zn1 O1 C8 C9 174.3(2) . . . . ?
N2 N3 C8 O1 5.5(4) . . . . ?
N2 N3 C8 C9 -172.8(2) . . . . ?
C10 N4 C9 C8 56.9(4) . . . . ?
C11 N4 C9 C8 -67.1(4) . . . . ?
C12 N4 C9 C8 175.0(3) . . . . ?
O1 C8 C9 N4 -168.8(3) . . . . ?
N3 C8 C9 N4 9.7(4) . . . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.093


