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

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

data_26-1
_database_code_depnum_ccdc_archive 'CCDC 2385612'
loop_
_audit_author_name
_audit_author_address
'Bao Ke'
;Guagxi university
China
;
_audit_update_record             
;
2024-09-22 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H28 N), Br4 Zn'
_chemical_formula_sum            'C24 H56 Br4 N2 Zn'
_chemical_formula_weight         757.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H O'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.0869(3)
_cell_length_b                   14.2481(2)
_cell_length_c                   31.3091(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.596(2)
_cell_angle_gamma                90
_cell_volume                     6685.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14921
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      73.4440
_cell_measurement_theta_min      3.4340
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33243
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.000
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      296.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  -5.00   0.50    0.05    --  -39.95 -77.00   0.00  190
  2  ω    -63.00  35.00   0.50    0.05    --  -39.95  57.00 150.00  196
  3  ω    -25.00  44.00   0.50    0.05    --  -39.95  19.00  60.00  138
  4  ω   -104.00 -56.00   0.50    0.05    --  -39.95-178.00-150.00   96
  5  ω    -26.00  46.00   0.50    0.05    --  -39.95  19.00 120.00  144
  6  ω     64.00 123.00   0.50    0.05    --   39.95 178.00 -60.00  118
  7  ω    -18.00  21.00   0.50    0.05    --   39.95 -19.00 -90.00   78
  8  ω    -86.00 -36.00   0.50    0.20    --  -94.50 125.00  30.00  100
  9  ω    -55.00 -26.00   0.50    0.20    --  -94.50  61.00-150.00   58
 10  ω   -177.00 -58.00   0.50    0.20    --  -94.50 -30.00 120.00  238
 11  ω    -71.00 -37.00   0.50    0.20    --  -94.50  61.00  30.00   68
 12  ω   -118.00 -83.00   0.50    0.20    --  -94.50 -94.00-120.00   70
 13  ω   -168.00-142.00   0.50    0.20    --  -94.50 -94.00-120.00   52
 14  ω    -51.00 -15.00   0.50    0.20    --  -94.50  45.00 -90.00   72
 15  ω    -56.00 -19.00   0.50    0.20    --  -94.50  61.00 120.00   74
 16  ω     34.00  59.00   0.50    0.20    --  108.87 -77.00-150.00   50
 17  ω     93.00 120.00   0.50    0.20    --  108.87   0.00-150.00   54
 18  ω     31.00  68.00   0.50    0.20    --  108.87   0.00-150.00   74
 19  ω     38.00  71.00   0.50    0.20    --  108.87 -61.00-150.00   66
 20  ω     31.00  57.00   0.50    0.20    --  108.87 -94.00   0.00   52
 21  ω     37.00  95.00   0.50    0.20    --  108.87 -77.00  90.00  116
 22  ω     29.00  61.00   0.50    0.20    --  108.87-102.00 -34.46   64
 23  ω     73.00 111.00   0.50    0.20    --  108.87-125.00   0.00   76
 24  ω     69.00 103.00   0.50    0.20    --  108.87 -94.00   0.00   68
 25  ω     39.00 106.00   0.50    0.20    --  108.87-125.00 -30.00  134
 26  ω     34.00  62.00   0.50    0.20    --  108.87 -61.00  30.00   56
 27  ω     35.00  64.00   0.50    0.20    --  108.87 -77.00-180.00   58
 28  ω     29.00  86.00   0.50    0.20    --  108.87   0.00   0.00  114
 29  ω    124.00 177.00   0.50    0.20    --  108.87   0.00-150.00  106
 30  ω     71.00 110.00   0.50    0.20    --  108.87-125.00-120.00   78
 31  ω     72.00  97.00   0.50    0.20    --  108.87 -94.00 150.00   50
 32  ω     34.00  59.00   0.50    0.20    --  108.87 -61.00 150.00   50
 33  ω     34.00  62.00   0.50    0.20    --  108.87 -94.00 150.00   56
 34  ω     81.00 106.00   0.50    0.20    --  108.87 -77.00 -30.00   50
 35  ω     35.00  62.00   0.50    0.20    --  108.87 -77.00 -30.00   54
 36  ω    120.00 165.00   0.50    0.20    --  108.87  45.00  30.00   90
 37  ω     51.00  77.00   0.50    0.20    --  108.87 -94.00 -90.00   52
 38  ω     83.00 111.00   0.50    0.20    --  108.87-125.00-180.00   56
 39  ω     80.00 111.00   0.50    0.20    --  108.87  45.00  30.00   62
 40  ω     99.00 178.00   0.50    0.20    --  108.87   0.00   0.00  158
 41  ω     77.00 103.00   0.50    0.20    --  108.87 -94.00  90.00   52
 42  ω     81.00 106.00   0.50    0.20    --  108.87 -77.00-180.00   50
 43  ω     31.00  56.00   0.50    0.20    --  108.87 -94.00  90.00   50
 44  ω     82.00 107.00   0.50    0.20    --  108.87-102.00 -34.46   50
 45  ω     86.00 111.00   0.50    0.20    --  108.87-125.00 -60.00   50
 46  ω     42.00  68.00   0.50    0.20    --  108.87-125.00   0.00   52
 47  ω     76.00  96.00   0.50    0.20    --  108.87-104.00  57.97   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0537246000
_diffrn_orient_matrix_UB_12      -0.0285343000
_diffrn_orient_matrix_UB_13      0.0368967000
_diffrn_orient_matrix_UB_21      0.0336468000
_diffrn_orient_matrix_UB_22      -0.1016788000
_diffrn_orient_matrix_UB_23      -0.0028080000
_diffrn_orient_matrix_UB_31      0.0809301000
_diffrn_orient_matrix_UB_32      0.0232570000
_diffrn_orient_matrix_UB_33      0.0329191000
_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                5506
_reflns_number_total             6675
_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 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C4 = C5A-C4A
 1.52 with sigma of 0.01
 C2-C1 = C2A-C1A
 1.52 with sigma of 0.01
 N1-C4 \\sim N1-C4A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 N1-C5 \\sim N1-C5A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 N1-C3 \\sim N1-C3A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 N1-C2 \\sim N1-C2A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C2A-C1A \\sim C2-C1 \\sim C3-C2 \\sim C3A-C2A \\sim C5A-C4A \\sim C5-C4 \\sim
C6-C5 \\sim C6A-C5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C6 \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C2 \\sim C4A \\sim C5A
\\sim C6A \\sim C3A \\sim C2A \\sim C1A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(H6AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=FVAR(1)
5.a Riding coordinates:
 C7(H7A,H7B,H7C)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C9(H9A,H9B), C20(H20A,H20B), C22(H22A,H22B),
 C10(H10A,H10B), C16(H16A,H16B), C14(H14A,H14B), C17(H17A,H17B), C23(H23A,H23B),
  C8(H8A,H8B), C11(H11A,H11B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C2(H2A,
 H2B), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C3A(H3AA,H3AB), C2A(H2AA,H2AB)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C6A(H6AA,H6AB,
 H6AC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 0.57812(4) 0.33879(4) 0.92095(2) 0.0699(2) Uani 1 1 d . . . . .
Br1 Br 0.53440(4) 0.19719(5) 0.80891(2) 0.0794(2) Uani 1 1 d . . . . .
Br4 Br 0.41144(4) 0.12242(5) 0.90851(2) 0.0801(2) Uani 1 1 d . . . . .
Zn1 Zn 0.47030(4) 0.25339(4) 0.87175(2) 0.0543(2) Uani 1 1 d . . . . .
Br2 Br 0.34945(5) 0.35620(5) 0.84589(2) 0.0809(2) Uani 1 1 d . . . . .
N3 N 0.250000 0.5920(3) 0.500000 0.0487(10) Uani 1 2 d S T P . .
N2 N 0.1589(2) 0.5134(2) 0.75359(12) 0.0486(7) Uani 1 1 d . . . . .
N1 N 0.250000 0.4173(4) 1.000000 0.0591(12) Uani 1 2 d DS TU P . .
C15 C 0.2463(3) 0.4686(3) 0.74426(14) 0.0532(9) Uani 1 1 d . . . . .
H15A H 0.279730 0.514740 0.729910 0.064 Uiso 1 1 calc R U . . .
H15B H 0.280877 0.453910 0.771501 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1730(3) 0.6547(3) 0.50813(14) 0.0535(9) Uani 1 1 d . . . . .
H21A H 0.161915 0.697889 0.484186 0.064 Uiso 1 1 calc R U . . .
H21B H 0.190975 0.691678 0.533662 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1078(3) 0.4445(3) 0.77789(16) 0.0588(10) Uani 1 1 d . . . . .
H9A H 0.146403 0.423488 0.802994 0.071 Uiso 1 1 calc R U . . .
H9B H 0.093528 0.390192 0.759740 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0861(4) 0.6057(4) 0.5141(2) 0.0717(13) Uani 1 1 d . . . . .
H20A H 0.065011 0.571384 0.488153 0.086 Uiso 1 1 calc R U . . .
H20B H 0.096060 0.561061 0.537545 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2243(3) 0.5284(3) 0.46118(16) 0.0582(10) Uani 1 1 d . . . . .
H22A H 0.275296 0.489430 0.457013 0.070 Uiso 1 1 calc R U . . .
H22B H 0.176767 0.487049 0.467917 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3326(4) 0.3445(4) 0.71249(18) 0.0709(13) Uani 1 1 d . . . . .
H13A H 0.328829 0.288048 0.695671 0.106 Uiso 1 1 calc R U . . .
H13B H 0.363369 0.331774 0.740452 0.106 Uiso 1 1 calc R U . . .
H13C H 0.364690 0.391392 0.698447 0.106 Uiso 1 1 calc R U . . .
C10 C 0.1015(3) 0.5394(4) 0.71222(17) 0.0624(11) Uani 1 1 d . . . . .
H10A H 0.083481 0.481984 0.697004 0.075 Uiso 1 1 calc R U . . .
H10B H 0.047807 0.569721 0.719676 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1830(3) 0.6018(3) 0.77972(17) 0.0611(11) Uani 1 1 d . . . . .
H16A H 0.130443 0.641466 0.778149 0.073 Uiso 1 1 calc R U . . .
H16B H 0.228048 0.635631 0.766180 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2391(4) 0.3801(4) 0.71707(17) 0.0647(11) Uani 1 1 d . . . . .
H14A H 0.207723 0.393600 0.688932 0.078 Uiso 1 1 calc R U . . .
H14B H 0.205814 0.332576 0.730676 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2572(4) 0.6768(4) 0.8461(2) 0.0779(15) Uani 1 1 d . . . . .
H18A H 0.303572 0.697720 0.829801 0.117 Uiso 1 1 calc R U . . .
H18B H 0.281697 0.665594 0.875320 0.117 Uiso 1 1 calc R U . . .
H18C H 0.211691 0.724041 0.845433 0.117 Uiso 1 1 calc R U . . .
C12 C 0.0734(6) 0.6313(5) 0.6454(2) 0.090(2) Uani 1 1 d . . . . .
H12A H 0.101914 0.661535 0.623201 0.135 Uiso 1 1 calc R U . . .
H12B H 0.031815 0.673794 0.656063 0.135 Uiso 1 1 calc R U . . .
H12C H 0.042312 0.576463 0.633842 0.135 Uiso 1 1 calc R U . . .
C17 C 0.2174(4) 0.5876(4) 0.82694(18) 0.0684(12) Uani 1 1 d . . . . .
H17A H 0.168677 0.567961 0.842568 0.082 Uiso 1 1 calc R U . . .
H17B H 0.262218 0.538503 0.829550 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0164(4) 0.6761(5) 0.5238(2) 0.0819(16) Uani 1 1 d . . . . .
H19A H 0.005461 0.719223 0.500227 0.123 Uiso 1 1 calc R U . . .
H19B H 0.037332 0.709959 0.549494 0.123 Uiso 1 1 calc R U . . .
H19C H -0.037864 0.643844 0.527833 0.123 Uiso 1 1 calc R U . . .
C23 C 0.1941(5) 0.5774(4) 0.41938(17) 0.0745(14) Uani 1 1 d . . . . .
H23A H 0.243369 0.612473 0.409872 0.089 Uiso 1 1 calc R U . . .
H23B H 0.146466 0.621062 0.423358 0.089 Uiso 1 1 calc R U . . .
C8 C 0.0219(4) 0.4820(5) 0.7926(3) 0.0844(16) Uani 1 1 d . . . . .
H8A H 0.034599 0.537950 0.809805 0.101 Uiso 1 1 calc R U . . .
H8B H -0.019406 0.498798 0.767680 0.101 Uiso 1 1 calc R U . . .
C11 C 0.1440(5) 0.6026(6) 0.6821(2) 0.091(2) Uani 1 1 d . . . . .
H11A H 0.192556 0.570015 0.670673 0.109 Uiso 1 1 calc R U . . .
H11B H 0.167975 0.657891 0.697338 0.109 Uiso 1 1 calc R U . . .
C24 C 0.1613(5) 0.5044(6) 0.3858(2) 0.096(2) Uani 1 1 d . . . . .
H24A H 0.148491 0.534258 0.358266 0.144 Uiso 1 1 calc R U . . .
H24B H 0.108128 0.475273 0.393625 0.144 Uiso 1 1 calc R U . . .
H24C H 0.206576 0.457565 0.384195 0.144 Uiso 1 1 calc R U . . .
C6 C 0.4169(15) 0.5557(14) 0.9368(6) 0.080(4) Uani 0.489(7) 1 d D U P A 1
H6A H 0.377945 0.572239 0.911515 0.120 Uiso 0.489(7) 1 calc R U P A 1
H6B H 0.475099 0.541360 0.929011 0.120 Uiso 0.489(7) 1 calc R U P A 1
H6C H 0.421111 0.607412 0.956612 0.120 Uiso 0.489(7) 1 calc R U P A 1
C1 C 0.143(2) 0.2792(16) 0.8988(9) 0.099(5) Uani 0.489(7) 1 d D U P A 1
H1A H 0.107711 0.299708 0.872979 0.148 Uiso 0.489(7) 1 calc R U P A 1
H1B H 0.107279 0.239461 0.914852 0.148 Uiso 0.489(7) 1 calc R U P A 1
H1C H 0.193704 0.244893 0.891538 0.148 Uiso 0.489(7) 1 calc R U P A 1
C7 C -0.0192(7) 0.4101(8) 0.8182(4) 0.138(4) Uani 1 1 d . . . . .
H7A H 0.021313 0.394782 0.843135 0.208 Uiso 1 1 d R U . . .
H7B H -0.073687 0.434082 0.826955 0.208 Uiso 1 1 d R U . . .
H7C H -0.031617 0.354742 0.801055 0.208 Uiso 1 1 d R U . . .
C3 C 0.2311(9) 0.3397(9) 0.9663(4) 0.074(2) Uani 0.489(7) 1 d D U P A 1
H3A H 0.287919 0.317395 0.958722 0.089 Uiso 0.489(7) 1 calc R U P A 1
H3B H 0.203374 0.287823 0.979861 0.089 Uiso 0.489(7) 1 calc R U P A 1
C4 C 0.2974(7) 0.4977(9) 0.9782(4) 0.071(2) Uani 0.489(7) 1 d D U P A 1
H4A H 0.254717 0.525384 0.956249 0.085 Uiso 0.489(7) 1 calc R U P A 1
H4B H 0.313658 0.545760 0.999616 0.085 Uiso 0.489(7) 1 calc R U P A 1
C5 C 0.3804(7) 0.4717(9) 0.9576(4) 0.080(2) Uani 0.489(7) 1 d D U P A 1
H5A H 0.425241 0.446823 0.979319 0.096 Uiso 0.489(7) 1 calc R U P A 1
H5B H 0.365719 0.423253 0.936165 0.096 Uiso 0.489(7) 1 calc R U P A 1
C2 C 0.1736(10) 0.3631(10) 0.9256(4) 0.085(3) Uani 0.489(7) 1 d D U P A 1
H2A H 0.206634 0.404405 0.908528 0.103 Uiso 0.489(7) 1 calc R U P A 1
H2B H 0.121616 0.397272 0.932704 0.103 Uiso 0.489(7) 1 calc R U P A 1
C4A C 0.3371(7) 0.4555(8) 0.9874(3) 0.067(2) Uani 0.511(7) 1 d D U P A 2
H4AA H 0.372192 0.403198 0.978755 0.081 Uiso 0.511(7) 1 calc R U P A 2
H4AB H 0.370009 0.483617 1.012601 0.081 Uiso 0.511(7) 1 calc R U P A 2
C5A C 0.3288(8) 0.5276(9) 0.9515(3) 0.076(2) Uani 0.511(7) 1 d D U P A 2
H5AA H 0.306916 0.498031 0.924370 0.091 Uiso 0.511(7) 1 calc R U P A 2
H5AB H 0.287304 0.576558 0.957386 0.091 Uiso 0.511(7) 1 calc R U P A 2
C6A C 0.4199(14) 0.5685(17) 0.9490(6) 0.087(5) Uani 0.511(7) 1 d D U P A 2
H6AA H 0.414846 0.622738 0.930659 0.130 Uiso 0.511(7) 1 calc R U P A 2
H6AB H 0.457139 0.522576 0.937423 0.130 Uiso 0.511(7) 1 calc R U P A 2
H6AC H 0.445813 0.586340 0.977239 0.130 Uiso 0.511(7) 1 calc R U P A 2
C3A C 0.1874(9) 0.3801(9) 0.9632(4) 0.081(2) Uani 0.511(7) 1 d D U P A 2
H3AA H 0.132010 0.361665 0.973797 0.097 Uiso 0.511(7) 1 calc R U P A 2
H3AB H 0.173707 0.430022 0.942390 0.097 Uiso 0.511(7) 1 calc R U P A 2
C2A C 0.2235(10) 0.2980(10) 0.9409(4) 0.093(3) Uani 0.511(7) 1 d D U P A 2
H2AA H 0.234010 0.246923 0.961387 0.112 Uiso 0.511(7) 1 calc R U P A 2
H2AB H 0.280615 0.315398 0.931847 0.112 Uiso 0.511(7) 1 calc R U P A 2
C1A C 0.1639(18) 0.263(2) 0.9026(8) 0.098(5) Uani 0.511(7) 1 d D U P A 2
H1AA H 0.199070 0.231740 0.883361 0.148 Uiso 0.511(7) 1 calc R U P A 2
H1AB H 0.133817 0.315781 0.888039 0.148 Uiso 0.511(7) 1 calc R U P A 2
H1AC H 0.120675 0.220806 0.911796 0.148 Uiso 0.511(7) 1 calc R 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
Br3 Zn1 2.4338(8) . ?
Br1 Zn1 2.4257(9) . ?
Br4 Zn1 2.4146(7) . ?
Zn1 Br2 2.4055(8) . ?
N3 C21 1.510(5) . ?
N3 C21 1.510(5) 2_556 ?
N3 C22 1.529(5) . ?
N3 C22 1.529(5) 2_556 ?
N2 C15 1.523(5) . ?
N2 C9 1.507(6) . ?
N2 C10 1.519(5) . ?
N2 C16 1.522(6) . ?
N1 C3 1.531(10) . ?
N1 C3 1.531(10) 2_557 ?
N1 C4 1.550(11) . ?
N1 C4 1.550(11) 2_557 ?
N1 C4A 1.516(9) . ?
N1 C4A 1.516(9) 2_557 ?
N1 C3A 1.501(10) . ?
N1 C3A 1.501(10) 2_557 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.518(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.515(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.521(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.509(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.506(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.522(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.499(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.523(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.500(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.530(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.480(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.498(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.503(8) . ?
C7 H7A 0.9604 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9596 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.496(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.519(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.518(8) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.503(14) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C2A 1.496(13) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.498(8) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 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
Br1 Zn1 Br3 112.25(3) . . ?
Br4 Zn1 Br3 109.90(3) . . ?
Br4 Zn1 Br1 109.52(3) . . ?
Br2 Zn1 Br3 109.53(3) . . ?
Br2 Zn1 Br1 106.59(3) . . ?
Br2 Zn1 Br4 108.97(3) . . ?
C21 N3 C21 107.5(5) 2_556 . ?
C21 N3 C22 110.2(3) . 2_556 ?
C21 N3 C22 110.8(3) . . ?
C21 N3 C22 110.2(3) 2_556 . ?
C21 N3 C22 110.8(3) 2_556 2_556 ?
C22 N3 C22 107.4(5) 2_556 . ?
C9 N2 C15 109.1(3) . . ?
C9 N2 C10 108.3(4) . . ?
C9 N2 C16 111.8(4) . . ?
C10 N2 C15 111.1(4) . . ?
C10 N2 C16 109.5(3) . . ?
C16 N2 C15 107.0(3) . . ?
C3 N1 C3 87.6(10) . 2_557 ?
C3 N1 C4 106.8(7) . . ?
C3 N1 C4 141.0(7) . 2_557 ?
C3 N1 C4 106.8(7) 2_557 2_557 ?
C3 N1 C4 141.0(7) 2_557 . ?
C4 N1 C4 84.7(9) 2_557 . ?
C4A N1 C4A 137.9(10) 2_557 . ?
C3A N1 C4A 80.7(6) 2_557 . ?
C3A N1 C4A 114.5(7) . . ?
C3A N1 C4A 114.5(7) 2_557 2_557 ?
C3A N1 C4A 80.7(6) . 2_557 ?
N2 C15 H15A 108.1 . . ?
N2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C14 C15 N2 116.6(4) . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
N3 C21 H21A 108.2 . . ?
N3 C21 H21B 108.2 . . ?
N3 C21 C20 116.2(4) . . ?
H21A C21 H21B 107.4 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
N2 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
N2 C9 C8 115.3(4) . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 C21 110.6(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
N3 C22 H22A 108.3 . . ?
N3 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 N3 116.1(4) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N2 C10 H10A 108.3 . . ?
N2 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N2 116.1(4) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
N2 C16 H16A 108.2 . . ?
N2 C16 H16B 108.2 . . ?
N2 C16 C17 116.5(4) . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C14 C13 108.8(4) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 C16 110.6(5) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C22 C23 C24 109.0(5) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 C9 110.2(6) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C10 C11 C12 108.8(6) . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.6 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C3 H3A 107.8 . . ?
N1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C2 C3 N1 118.0(9) . . ?
C2 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
N1 C4 H4A 108.1 . . ?
N1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 N1 116.8(9) . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
C6 C5 C4 110.6(12) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 C1 114.2(14) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C4A H4AA 108.3 . . ?
N1 C4A H4AB 108.3 . . ?
N1 C4A C5A 115.9(8) . . ?
H4AA C4A H4AB 107.4 . . ?
C5A C4A H4AA 108.3 . . ?
C5A C4A H4AB 108.3 . . ?
C4A C5A H5AA 110.2 . . ?
C4A C5A H5AB 110.2 . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A C4A 107.7(11) . . ?
C6A C5A H5AA 110.2 . . ?
C6A C5A H5AB 110.2 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N1 C3A C4A 50.0(4) . 2_557 ?
N1 C3A H3AA 108.8 . . ?
N1 C3A H3AB 108.8 . . ?
C4A C3A H3AA 68.2 2_557 . ?
C4A C3A H3AB 94.8 2_557 . ?
H3AA C3A H3AB 107.7 . . ?
C2A C3A N1 113.7(9) . . ?
C2A C3A C4A 155.6(11) . 2_557 ?
C2A C3A H3AA 108.8 . . ?
C2A C3A H3AB 108.8 . . ?
C3A C2A H2AA 108.7 . . ?
C3A C2A H2AB 108.7 . . ?
C3A C2A C1A 114.3(13) . . ?
H2AA C2A H2AB 107.6 . . ?
C1A C2A H2AA 108.7 . . ?
C1A C2A H2AB 108.7 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_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 7.607
_oxdiff_exptl_absorpt_empirical_full_min 0.239
