# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2021s007_tpbznbr2_JMR
_database_code_depnum_ccdc_archive 'CCDC 2107305'
loop_
_audit_author_name
_audit_author_address
'Javier Marti Rujas' 'Politecnico di Milano'
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'7.56(C6 H4 Cl2), C168 H120 Br24 N24 Zn12, 6(C2.13 H1.39 Cl0.57), 4.0[C6H4Cl]'
_chemical_formula_sum            'C226.14 H158.58 Br24 Cl18.52 N24 Zn12'
_chemical_formula_weight         6570.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.9184(11)
_cell_length_b                   37.9184(11)
_cell_length_c                   16.6172(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20691.3(16)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7793
_cell_measurement_temperature    98.(2)
_cell_measurement_theta_max      73.7112
_cell_measurement_theta_min      2.3280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.527
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10108
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.477
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      98.00
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7230
_reflns_number_total             9386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     1713
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+411.7291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
3. Restrained planarity
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
: with sigma of 0.5 and sigma for terminal atoms of 1
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Zn1_1) = Uanis(Zn11_11)
Uanis(Zn2_1) = Uanis(Zn12_11)
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Same fragment restrains
7. Others
 Sof(Zn11)=Sof(Br11)=Sof(Br12)=Sof(Zn12)=Sof(Br13)=Sof(Br14)=1-FVAR(1)
 Sof(Zn1)=Sof(Br1)=Sof(Br2)=Sof(Zn2)=Sof(Br3)=Sof(Br4)=FVAR(1)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(N14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=1-FVAR(2)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(N4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(N14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=1-FVAR(3)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(N4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=FVAR(3)
 Sof(C6)=Sof(H6)=FVAR(4)
 Sof(C5)=Sof(H5)=FVAR(5)
 Sof(C4)=Sof(H4)=FVAR(6)
 Sof(C3)=Sof(H3)=FVAR(7)
 Fixed Sof: Cl1(0.86) Cl2(0.86) C3(0.86) C4(0.86) C5(0.86) H5(0.86) C6(0.86)
 H6(0.86) C7(0.86) H7(0.86) C8(0.86) H8(0.86) Cl11(0.4) Cl12(0.4) C11(0.4)
 C12(0.4) C13(0.4) H13(0.4) C14(0.4) H14(0.4) C15(0.4) H15(0.4) C16(0.4)
 H16(0.4)
8.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8),
 C10(H10), C12(H12), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5),
 C6(H6), C8(H8), C2(H2), C3(H3), C5(H5), C6(H6), C3(H3), C4(H4), C5(H5), C6(H6),
  C12(H12), C13(H13), C15(H15), C16(H16), C12(H12), C13(H13), C15(H15),
 C16(H16), C13(H13), C14(H14), C15(H15), C16(H16)
8.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C11(C12,C13,N14,C15,C16), C11(C12,C13,N14,C15,C16),
 C11(C12,C13,C14,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_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
Cl1 Cl 0.13105(8) 0.49184(9) 0.27934(18) 0.0674(7) Uani 0.86 1 d . . P . .
Cl2 Cl 0.22093(8) 0.50939(9) 0.3111(2) 0.0741(8) Uani 0.86 1 d . . P . .
C3 C 0.1537(3) 0.5077(3) 0.3740(7) 0.059(3) Uani 0.86 1 d . . P . .
C4 C 0.1917(3) 0.5147(3) 0.3875(7) 0.063(3) Uani 0.86 1 d . . P . .
C5 C 0.1314(4) 0.5120(4) 0.4315(8) 0.078(4) Uani 0.86 1 d . . P . .
H5 H 0.104608 0.506479 0.419623 0.094 Uiso 0.86 1 calc R U P . .
C6 C 0.2106(5) 0.5276(5) 0.4614(10) 0.097(5) Uani 0.86 1 d . . P . .
H6 H 0.237544 0.532970 0.471398 0.116 Uiso 0.86 1 calc R U P . .
C7 C 0.1470(5) 0.5245(6) 0.5081(12) 0.112(6) Uani 0.86 1 d . . P . .
H7 H 0.131307 0.527591 0.549153 0.134 Uiso 0.86 1 calc R U P . .
C8 C 0.1855(5) 0.5321(7) 0.5230(10) 0.126(8) Uani 0.86 1 d . . P . .
H8 H 0.196587 0.540750 0.575357 0.151 Uiso 0.86 1 calc R U P . .
Zn1_1 Zn 0.04430(12) 0.30134(10) 0.8093(2) 0.0352(6) Uani 0.726(12) 1 d . U P A
1
Br1_1 Br -0.02066(9) 0.25051(9) 0.7643(2) 0.0580(7) Uani 0.726(12) 1 d . U P A
1
Br2_1 Br 0.07484(10) 0.29239(8) 0.91951(14) 0.0483(7) Uani 0.726(12) 1 d . U P
A 1
Zn2_1 Zn 0.15766(10) 0.44163(10) 0.0716(3) 0.0373(6) Uani 0.726(12) 1 d . U P A
1
Br3_1 Br 0.16866(15) 0.40873(14) -0.0441(3) 0.0817(14) Uani 0.726(12) 1 d . U P
A 1
Br4_1 Br 0.09476(13) 0.43889(13) 0.0887(2) 0.0432(6) Uani 0.726(12) 1 d . U P A
1
N1_2 N 0.08419(19) 0.31704(18) 0.7148(4) 0.0446(14) Uani 1 1 d . U . . .
C2_2 C 0.1243(2) 0.3358(2) 0.7311(5) 0.0481(17) Uani 1 1 d . U . . .
H2_2 H 0.132683 0.340596 0.785803 0.058 Uiso 1 1 calc R U . . .
C3_2 C 0.1536(2) 0.3483(3) 0.6724(6) 0.0525(19) Uani 1 1 d . U . . .
H3_2 H 0.181600 0.361108 0.686615 0.063 Uiso 1 1 calc R U . . .
C4_2 C 0.1421(2) 0.3420(2) 0.5925(5) 0.0472(17) Uani 1 1 d . U . . .
C5_2 C 0.1008(3) 0.3228(3) 0.5753(5) 0.0524(19) Uani 1 1 d . U . . .
H5_2 H 0.091812 0.317838 0.521025 0.063 Uiso 1 1 calc R U . . .
C6_2 C 0.0727(2) 0.3109(2) 0.6373(5) 0.0500(18) Uani 1 1 d . U . . .
H6_2 H 0.044518 0.297998 0.624554 0.060 Uiso 1 1 calc R U . . .
C7_2 C 0.1733(2) 0.3556(2) 0.5276(5) 0.0476(17) Uani 1 1 d . U . . .
C8_2 C 0.2096(2) 0.3552(3) 0.5400(5) 0.0510(18) Uani 1 1 d . U . . .
H8_2 H 0.214003 0.345134 0.589077 0.061 Uiso 1 1 calc R U . . .
C9_2 C 0.2394(3) 0.3697(3) 0.4798(6) 0.055(2) Uani 1 1 d . U . . .
C10_2 C 0.2323(3) 0.3827(3) 0.4077(6) 0.056(2) Uani 1 1 d . U . . .
H10_2 H 0.252612 0.392327 0.366969 0.068 Uiso 1 1 calc R U . . .
C11_2 C 0.1957(3) 0.3818(3) 0.3938(6) 0.059(2) Uani 1 1 d . U . . .
C12_2 C 0.1666(2) 0.3684(3) 0.4546(5) 0.054(2) Uani 1 1 d . U . . .
H12_2 H 0.141698 0.368089 0.445621 0.064 Uiso 1 1 calc R U . . .
C1_3 C 0.2791(3) 0.3718(4) 0.4948(7) 0.046(2) Uani 0.84(3) 1 d . U P B 1
C2_3 C 0.2819(4) 0.3431(5) 0.5403(8) 0.0514(19) Uani 0.84(3) 1 d . U P B 1
H2_3 H 0.258567 0.322486 0.567152 0.062 Uiso 0.84(3) 1 calc R U P B 1
C3_3 C 0.3191(4) 0.3443(4) 0.5471(8) 0.048(2) Uani 0.84(3) 1 d . U P B 1
H3_3 H 0.320502 0.323778 0.577361 0.057 Uiso 0.84(3) 1 calc R U P B 1
N4_3 N 0.3532(4) 0.3739(4) 0.5118(8) 0.0477(16) Uani 0.84(3) 1 d . U P B 1
C5_3 C 0.3511(3) 0.4021(4) 0.4701(8) 0.047(2) Uani 0.84(3) 1 d . U P B 1
H5_3 H 0.375222 0.423231 0.446232 0.056 Uiso 0.84(3) 1 calc R U P B 1
C6_3 C 0.3150(3) 0.4020(4) 0.4597(7) 0.046(2) Uani 0.84(3) 1 d . U P B 1
H6_3 H 0.314527 0.422778 0.428400 0.055 Uiso 0.84(3) 1 calc R U P B 1
N1_4 N 0.20338(19) 0.50250(19) 0.0611(4) 0.0476(14) Uani 1 1 d . U . . .
C2_4 C 0.2380(2) 0.5130(2) 0.0197(6) 0.0522(17) Uani 1 1 d . U . . .
H2_4 H 0.240341 0.492488 -0.008423 0.063 Uiso 1 1 calc R U . . .
C3_4 C 0.2703(2) 0.5528(2) 0.0169(5) 0.0504(17) Uani 1 1 d . U . . .
H3_4 H 0.294253 0.559364 -0.012472 0.061 Uiso 1 1 calc R U . . .
C4_4 C 0.2669(2) 0.5829(2) 0.0579(5) 0.0452(15) Uani 1 1 d . U . . .
C5_4 C 0.2315(2) 0.5722(2) 0.0990(5) 0.0474(16) Uani 1 1 d . U . . .
H5_4 H 0.228225 0.592290 0.126595 0.057 Uiso 1 1 calc R U . . .
C6_4 C 0.2006(2) 0.5318(2) 0.1002(5) 0.0475(16) Uani 1 1 d . U . . .
H6_4 H 0.176549 0.524722 0.129914 0.057 Uiso 1 1 calc R U . . .
C7_4 C 0.3009(2) 0.6262(2) 0.0578(5) 0.0454(15) Uani 1 1 d . U . . .
C8_4 C 0.3417(2) 0.6350(2) 0.0572(5) 0.0458(16) Uani 1 1 d . U . . .
H8_4 H 0.347266 0.613205 0.056274 0.055 Uiso 1 1 calc R U . . .
C1_5 C 0.1868(4) 0.3944(4) 0.3155(7) 0.0517(19) Uani 0.819(12) 1 d . U P A 1
C2_5 C 0.2164(3) 0.4138(4) 0.2561(7) 0.0504(19) Uani 0.819(12) 1 d . U P A 1
H2_5 H 0.243168 0.418606 0.264755 0.060 Uiso 0.819(12) 1 calc R U P A 1
C3_5 C 0.2071(3) 0.4260(4) 0.1855(7) 0.052(2) Uani 0.819(12) 1 d . U P A 1
H3_5 H 0.227206 0.437318 0.144615 0.063 Uiso 0.819(12) 1 calc R U P A 1
N4_5 N 0.1702(4) 0.4226(4) 0.1718(6) 0.0516(16) Uani 0.819(12) 1 d . U P A 1
C5_5 C 0.1420(3) 0.4034(3) 0.2248(6) 0.0509(19) Uani 0.819(12) 1 d . U P A 1
H5_5 H 0.115684 0.399595 0.214768 0.061 Uiso 0.819(12) 1 calc R U P A 1
C6_5 C 0.1485(3) 0.3880(3) 0.2958(7) 0.055(2) Uani 0.819(12) 1 d . U P A 1
H6_5 H 0.126352 0.372815 0.331355 0.066 Uiso 0.819(12) 1 calc R U P A 1
Cl1_7 Cl 0.2558(5) 0.4661(5) 0.6038(8) 0.075(4) Uani 0.277(13) 1 d . U . C 1
Cl2_7 Cl 0.3185(4) 0.5426(5) 0.4690(9) 0.110(4) Uani 0.290(12) 1 d . U . C 1
C1_7 C 0.3131(6) 0.4837(9) 0.5871(19) 0.093(4) Uani 0.28(3) 1 d G U . C 1
C2_7 C 0.3373(8) 0.5160(8) 0.5362(15) 0.097(4) Uani 0.46(3) 1 d G U . C 1
C3_7 C 0.3794(7) 0.5329(7) 0.5372(15) 0.097(4) Uani 0.31(3) 1 d G U P C 1
H3_7 H 0.395926 0.554966 0.502407 0.116 Uiso 0.31(3) 1 calc R U P C 1
C4_7 C 0.3972(6) 0.5176(8) 0.5891(16) 0.096(4) Uani 0.37(3) 1 d G U P C 1
H4_7 H 0.425942 0.529148 0.589773 0.116 Uiso 0.37(3) 1 calc R U P C 1
C5_7 C 0.3730(8) 0.4853(8) 0.6400(15) 0.095(4) Uani 0.41(3) 1 d G U P C 1
H5_7 H 0.385151 0.474827 0.675440 0.114 Uiso 0.41(3) 1 calc R U P C 1
C6_7 C 0.3309(8) 0.4684(9) 0.6390(18) 0.093(4) Uani 0.30(3) 1 d G U P C 1
H6_7 H 0.314345 0.446324 0.673741 0.112 Uiso 0.30(3) 1 calc R U P C 1
Zn11_11 Zn 0.0371(3) 0.3021(3) 0.7974(7) 0.0352(6) Uani 0.274(12) 1 d . U P A 2
Br11_11 Br -0.0262(4) 0.2583(4) 0.7470(9) 0.094(3) Uani 0.274(12) 1 d . U P A 2
Br12_11 Br 0.0614(5) 0.2851(4) 0.9262(7) 0.096(3) Uani 0.274(12) 1 d . U P A 2
Zn12_11 Zn 0.1595(3) 0.4436(3) 0.0484(5) 0.0373(6) Uani 0.274(12) 1 d . U P A 2
Br13_11 Br 0.1714(2) 0.4076(2) -0.0320(4) 0.0268(13) Uani 0.274(12) 1 d . U P A
2
Br14_11 Br 0.0987(5) 0.4460(5) 0.0882(10) 0.086(5) Uani 0.274(12) 1 d . U P A 2
C11_13 C 0.2765(12) 0.3610(18) 0.484(3) 0.047(3) Uani 0.16(3) 1 d G U P B 2
C12_13 C 0.2821(17) 0.3410(17) 0.549(3) 0.049(3) Uani 0.16(3) 1 d G U P B 2
H12_13 H 0.259728 0.323573 0.581864 0.058 Uiso 0.16(3) 1 calc R U P B 2
C13_13 C 0.321(2) 0.347(2) 0.564(3) 0.048(3) Uani 0.16(3) 1 d G U P B 2
H13_13 H 0.324429 0.332850 0.608498 0.058 Uiso 0.16(3) 1 calc R U P B 2
N14_13 N 0.3533(15) 0.372(2) 0.516(4) 0.047(3) Uani 0.16(3) 1 d G U P B 2
C15_13 C 0.3477(12) 0.3920(18) 0.451(3) 0.047(3) Uani 0.16(3) 1 d G U P B 2
H15_13 H 0.370089 0.409484 0.418041 0.057 Uiso 0.16(3) 1 calc R U P B 2
C16_13 C 0.3093(13) 0.3865(19) 0.435(3) 0.047(3) Uani 0.16(3) 1 d G U P B 2
H16_13 H 0.305388 0.400207 0.391406 0.057 Uiso 0.16(3) 1 calc R U P B 2
C11_15 C 0.1915(12) 0.4017(13) 0.3113(18) 0.054(3) Uani 0.181(12) 1 d G U P A 2
C12_15 C 0.1644(11) 0.4162(12) 0.3105(17) 0.054(3) Uani 0.181(12) 1 d G U P A 2
H12_15 H 0.152530 0.418347 0.359364 0.065 Uiso 0.181(12) 1 calc R U P A 2
C13_15 C 0.1545(11) 0.4277(13) 0.238(2) 0.053(3) Uani 0.181(12) 1 d G U P A 2
H13_15 H 0.135964 0.437660 0.237740 0.064 Uiso 0.181(12) 1 calc R U P A 2
N14_15 N 0.1718(14) 0.4246(15) 0.1668(17) 0.053(3) Uani 0.181(12) 1 d G U P A 2
C15_15 C 0.1990(13) 0.4101(14) 0.1675(18) 0.053(3) Uani 0.181(12) 1 d G U P A 2
H15_15 H 0.210814 0.408003 0.118669 0.063 Uiso 0.181(12) 1 calc R U P A 2
C16_15 C 0.2088(11) 0.3986(12) 0.240(2) 0.052(3) Uani 0.181(12) 1 d G U P A 2
H16_15 H 0.227381 0.388690 0.240292 0.063 Uiso 0.181(12) 1 calc R U P A 2
Cl11_17 Cl 0.3013(3) 0.5118(4) 0.4399(6) 0.103(2) Uani 0.4 1 d . U P D 2
Cl12_17 Cl 0.2528(6) 0.4651(5) 0.5708(12) 0.140(6) Uani 0.4 1 d . U P D 2
C11_17 C 0.2988(6) 0.4782(8) 0.5748(16) 0.095(4) Uani 0.4 1 d G U P D 2
C12_17 C 0.3232(7) 0.5026(8) 0.5123(14) 0.096(4) Uani 0.4 1 d G U P D 2
C13_17 C 0.3640(7) 0.5133(8) 0.5088(13) 0.096(4) Uani 0.4 1 d G U P D 2
H13_17 H 0.380707 0.529886 0.466072 0.115 Uiso 0.4 1 calc R U P D 2
C14_17 C 0.3804(6) 0.4997(8) 0.5678(15) 0.094(4) Uani 0.4 1 d G U P D 2
H14_17 H 0.408288 0.507012 0.565363 0.113 Uiso 0.4 1 calc R U P D 2
C15_17 C 0.3560(7) 0.4754(8) 0.6303(14) 0.093(4) Uani 0.4 1 d G U P D 2
H15_17 H 0.367204 0.466089 0.670601 0.112 Uiso 0.4 1 calc R U P D 2
C16_17 C 0.3152(7) 0.4647(8) 0.6338(14) 0.094(4) Uani 0.4 1 d G U P D 2
H16_17 H 0.298537 0.448040 0.676548 0.113 Uiso 0.4 1 calc R U P D 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
Cl1 C3 1.748(12) . ?
Cl2 C4 1.762(12) . ?
C3 C4 1.345(16) . ?
C3 C5 1.340(17) . ?
C4 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C7 1.38(2) . ?
C6 H6 0.9500 . ?
C6 C8 1.46(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(2) . ?
C8 H8 0.9500 . ?
Zn1_1 Br1_1 2.365(4) . ?
Zn1_1 Br2_1 2.281(5) . ?
Zn1_1 N1_2 2.052(7) . ?
Zn1_1 N4_3 2.083(12) 14_456 ?
Zn2_1 Br3_1 2.438(7) . ?
Zn2_1 Br4_1 2.352(5) . ?
Zn2_1 N1_4 2.088(7) . ?
Zn2_1 N4_5 1.967(11) . ?
N1_2 C2_2 1.345(10) . ?
N1_2 C6_2 1.342(11) . ?
N1_2 Zn11_11 2.095(13) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.374(12) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.381(12) . ?
C4_2 C5_2 1.385(11) . ?
C4_2 C7_2 1.491(11) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.385(12) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.399(11) . ?
C7_2 C12_2 1.377(12) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.399(12) . ?
C9_2 C10_2 1.371(12) . ?
C9_2 C1_3 1.489(12) . ?
C9_2 C11_13 1.60(5) . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.394(11) . ?
C11_2 C12_2 1.390(12) . ?
C11_2 C1_5 1.483(14) . ?
C11_2 C11_15 1.61(3) . ?
C12_2 H12_2 0.9500 . ?
C1_3 C2_3 1.371(14) . ?
C1_3 C6_3 1.395(13) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.391(13) . ?
C3_3 H3_3 0.9500 . ?
C3_3 N4_3 1.351(13) . ?
N4_3 C5_3 1.309(13) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.380(13) . ?
C6_3 H6_3 0.9500 . ?
N1_4 C2_4 1.354(11) . ?
N1_4 C6_4 1.336(10) . ?
N1_4 Zn12_11 2.020(12) . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.389(11) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.388(11) . ?
C4_4 C5_4 1.373(11) . ?
C4_4 C7_4 1.498(10) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.386(11) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.383(11) 3_565 ?
C7_4 C8_4 1.411(10) . ?
C8_4 H8_4 0.9500 . ?
C1_5 C2_5 1.395(15) . ?
C1_5 C6_5 1.384(15) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.370(14) . ?
C3_5 H3_5 0.9500 . ?
C3_5 N4_5 1.355(14) . ?
N4_5 C5_5 1.292(15) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.393(15) . ?
C6_5 H6_5 0.9500 . ?
Cl1_7 C1_7 1.95(3) . ?
Cl2_7 C2_7 1.87(2) . ?
C1_7 C2_7 1.3900 . ?
C1_7 C6_7 1.3900 . ?
C2_7 C3_7 1.3900 . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.3900 . ?
C4_7 H4_7 0.9500 . ?
C4_7 C5_7 1.3900 . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.3900 . ?
C6_7 H6_7 0.9500 . ?
Zn11_11 Br11_11 2.288(14) . ?
Zn11_11 Br12_11 2.538(14) . ?
Zn12_11 Br13_11 2.114(12) . ?
Zn12_11 Br14_11 2.440(19) . ?
Zn12_11 N14_15 2.22(3) . ?
C11_13 C12_13 1.3900 . ?
C11_13 C16_13 1.3900 . ?
C12_13 H12_13 0.9500 . ?
C12_13 C13_13 1.3900 . ?
C13_13 H13_13 0.9500 . ?
C13_13 N14_13 1.3900 . ?
N14_13 C15_13 1.3900 . ?
C15_13 H15_13 0.9500 . ?
C15_13 C16_13 1.3900 . ?
C16_13 H16_13 0.9500 . ?
C11_15 C12_15 1.3900 . ?
C11_15 C16_15 1.3900 . ?
C12_15 H12_15 0.9500 . ?
C12_15 C13_15 1.3900 . ?
C13_15 H13_15 0.9500 . ?
C13_15 N14_15 1.3900 . ?
N14_15 C15_15 1.3900 . ?
C15_15 H15_15 0.9500 . ?
C15_15 C16_15 1.3900 . ?
C16_15 H16_15 0.9500 . ?
Cl11_17 C12_17 1.60(2) . ?
Cl12_17 C11_17 1.56(3) . ?
C11_17 C12_17 1.3900 . ?
C11_17 C16_17 1.3900 . ?
C12_17 C13_17 1.3900 . ?
C13_17 H13_17 0.9500 . ?
C13_17 C14_17 1.3900 . ?
C14_17 H14_17 0.9500 . ?
C14_17 C15_17 1.3900 . ?
C15_17 H15_17 0.9500 . ?
C15_17 C16_17 1.3900 . ?
C16_17 H16_17 0.9500 . ?

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
C4 C3 Cl1 120.7(9) . . ?
C5 C3 Cl1 116.9(10) . . ?
C5 C3 C4 122.4(12) . . ?
C3 C4 Cl2 122.0(10) . . ?
C3 C4 C6 122.2(12) . . ?
C6 C4 Cl2 115.7(10) . . ?
C3 C5 H5 119.6 . . ?
C3 C5 C7 120.7(15) . . ?
C7 C5 H5 119.6 . . ?
C4 C6 H6 122.9 . . ?
C4 C6 C8 114.1(14) . . ?
C8 C6 H6 122.9 . . ?
C5 C7 H7 121.0 . . ?
C8 C7 C5 118.0(16) . . ?
C8 C7 H7 121.0 . . ?
C6 C8 H8 118.7 . . ?
C7 C8 C6 122.6(16) . . ?
C7 C8 H8 118.7 . . ?
Br2_1 Zn1_1 Br1_1 122.14(18) . . ?
N1_2 Zn1_1 Br1_1 108.1(3) . . ?
N1_2 Zn1_1 Br2_1 107.6(2) . . ?
N1_2 Zn1_1 N4_3 101.0(5) . 14_456 ?
N4_3 Zn1_1 Br1_1 105.7(4) 14_456 . ?
N4_3 Zn1_1 Br2_1 110.3(4) 14_456 . ?
Br4_1 Zn2_1 Br3_1 120.1(2) . . ?
N1_4 Zn2_1 Br3_1 103.9(3) . . ?
N1_4 Zn2_1 Br4_1 108.8(3) . . ?
N4_5 Zn2_1 Br3_1 110.1(4) . . ?
N4_5 Zn2_1 Br4_1 108.0(4) . . ?
N4_5 Zn2_1 N1_4 104.9(5) . . ?
C2_2 N1_2 Zn1_1 118.2(6) . . ?
C2_2 N1_2 Zn11_11 126.6(6) . . ?
C6_2 N1_2 Zn1_1 123.8(5) . . ?
C6_2 N1_2 C2_2 118.0(7) . . ?
C6_2 N1_2 Zn11_11 115.0(6) . . ?
N1_2 C2_2 H2_2 118.5 . . ?
N1_2 C2_2 C3_2 123.0(8) . . ?
C3_2 C2_2 H2_2 118.5 . . ?
C2_2 C3_2 H3_2 120.3 . . ?
C2_2 C3_2 C4_2 119.4(7) . . ?
C4_2 C3_2 H3_2 120.3 . . ?
C3_2 C4_2 C5_2 117.8(8) . . ?
C3_2 C4_2 C7_2 120.5(7) . . ?
C5_2 C4_2 C7_2 121.7(8) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 C6_2 120.1(8) . . ?
C6_2 C5_2 H5_2 120.0 . . ?
N1_2 C6_2 C5_2 121.7(7) . . ?
N1_2 C6_2 H6_2 119.1 . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C8_2 C7_2 C4_2 120.4(7) . . ?
C12_2 C7_2 C4_2 120.2(7) . . ?
C12_2 C7_2 C8_2 119.3(8) . . ?
C7_2 C8_2 H8_2 120.1 . . ?
C7_2 C8_2 C9_2 119.8(8) . . ?
C9_2 C8_2 H8_2 120.1 . . ?
C8_2 C9_2 C1_3 119.9(8) . . ?
C8_2 C9_2 C11_13 120.6(18) . . ?
C10_2 C9_2 C8_2 120.1(7) . . ?
C10_2 C9_2 C1_3 120.0(8) . . ?
C10_2 C9_2 C11_13 117.6(19) . . ?
C9_2 C10_2 H10_2 119.7 . . ?
C9_2 C10_2 C11_2 120.5(8) . . ?
C11_2 C10_2 H10_2 119.7 . . ?
C10_2 C11_2 C1_5 121.5(9) . . ?
C10_2 C11_2 C11_15 117.4(15) . . ?
C12_2 C11_2 C10_2 119.2(8) . . ?
C12_2 C11_2 C1_5 119.3(8) . . ?
C12_2 C11_2 C11_15 123.0(14) . . ?
C7_2 C12_2 C11_2 121.1(8) . . ?
C7_2 C12_2 H12_2 119.5 . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C2_3 C1_3 C9_2 121.8(9) . . ?
C2_3 C1_3 C6_3 116.9(8) . . ?
C6_3 C1_3 C9_2 121.2(9) . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C1_3 C2_3 C3_3 119.8(9) . . ?
C3_3 C2_3 H2_3 120.1 . . ?
C2_3 C3_3 H3_3 119.2 . . ?
N4_3 C3_3 C2_3 121.6(9) . . ?
N4_3 C3_3 H3_3 119.2 . . ?
C3_3 N4_3 Zn1_1 122.6(8) . 15_556 ?
C5_3 N4_3 Zn1_1 118.4(9) . 15_556 ?
C5_3 N4_3 C3_3 119.0(8) . . ?
N4_3 C5_3 H5_3 119.0 . . ?
N4_3 C5_3 C6_3 122.0(9) . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C1_3 C6_3 H6_3 119.8 . . ?
C5_3 C6_3 C1_3 120.5(9) . . ?
C5_3 C6_3 H6_3 119.8 . . ?
C2_4 N1_4 Zn2_1 121.0(5) . . ?
C2_4 N1_4 Zn12_11 114.5(6) . . ?
C6_4 N1_4 Zn2_1 120.8(5) . . ?
C6_4 N1_4 C2_4 118.0(7) . . ?
C6_4 N1_4 Zn12_11 127.3(6) . . ?
N1_4 C2_4 H2_4 118.8 . . ?
N1_4 C2_4 C3_4 122.3(8) . . ?
C3_4 C2_4 H2_4 118.8 . . ?
C2_4 C3_4 H3_4 120.5 . . ?
C4_4 C3_4 C2_4 118.9(8) . . ?
C4_4 C3_4 H3_4 120.5 . . ?
C3_4 C4_4 C7_4 121.2(7) . . ?
C5_4 C4_4 C3_4 118.6(7) . . ?
C5_4 C4_4 C7_4 120.2(7) . . ?
C4_4 C5_4 H5_4 120.1 . . ?
C4_4 C5_4 C6_4 119.7(7) . . ?
C6_4 C5_4 H5_4 120.1 . . ?
N1_4 C6_4 C5_4 122.5(7) . . ?
N1_4 C6_4 H6_4 118.8 . . ?
C5_4 C6_4 H6_4 118.8 . . ?
C8_4 C7_4 C4_4 120.0(7) . . ?
C8_4 C7_4 C4_4 121.4(7) 3_565 . ?
C8_4 C7_4 C8_4 118.6(7) 3_565 . ?
C7_4 C8_4 C7_4 121.4(7) 2_665 . ?
C7_4 C8_4 H8_4 119.3 2_665 . ?
C7_4 C8_4 H8_4 119.3 . . ?
C2_5 C1_5 C11_2 122.5(9) . . ?
C6_5 C1_5 C11_2 122.5(10) . . ?
C6_5 C1_5 C2_5 114.9(10) . . ?
C1_5 C2_5 H2_5 119.7 . . ?
C3_5 C2_5 C1_5 120.6(9) . . ?
C3_5 C2_5 H2_5 119.7 . . ?
C2_5 C3_5 H3_5 118.7 . . ?
N4_5 C3_5 C2_5 122.6(10) . . ?
N4_5 C3_5 H3_5 118.7 . . ?
C3_5 N4_5 Zn2_1 122.3(8) . . ?
C5_5 N4_5 Zn2_1 119.9(8) . . ?
C5_5 N4_5 C3_5 117.6(9) . . ?
N4_5 C5_5 H5_5 118.6 . . ?
N4_5 C5_5 C6_5 122.9(9) . . ?
C6_5 C5_5 H5_5 118.6 . . ?
C1_5 C6_5 C5_5 121.0(10) . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C5_5 C6_5 H6_5 119.5 . . ?
C2_7 C1_7 Cl1_7 121.4(16) . . ?
C2_7 C1_7 C6_7 120.0 . . ?
C6_7 C1_7 Cl1_7 117.4(15) . . ?
C1_7 C2_7 Cl2_7 125.2(15) . . ?
C3_7 C2_7 Cl2_7 114.7(15) . . ?
C3_7 C2_7 C1_7 120.0 . . ?
C2_7 C3_7 H3_7 120.0 . . ?
C2_7 C3_7 C4_7 120.0 . . ?
C4_7 C3_7 H3_7 120.0 . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C5_7 C4_7 C3_7 120.0 . . ?
C5_7 C4_7 H4_7 120.0 . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C4_7 C5_7 C6_7 120.0 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C1_7 C6_7 H6_7 120.0 . . ?
C5_7 C6_7 C1_7 120.0 . . ?
C5_7 C6_7 H6_7 120.0 . . ?
N1_2 Zn11_11 Br11_11 113.6(6) . . ?
N1_2 Zn11_11 Br12_11 104.6(4) . . ?
Br11_11 Zn11_11 Br12_11 120.4(6) . . ?
N1_4 Zn12_11 Br13_11 117.1(5) . . ?
N1_4 Zn12_11 Br14_11 101.7(6) . . ?
N1_4 Zn12_11 N14_15 94.3(14) . . ?
Br13_11 Zn12_11 Br14_11 134.8(7) . . ?
Br13_11 Zn12_11 N14_15 101.7(12) . . ?
N14_15 Zn12_11 Br14_11 97.3(11) . . ?
C12_13 C11_13 C9_2 123(3) . . ?
C12_13 C11_13 C16_13 120.0 . . ?
C16_13 C11_13 C9_2 114(3) . . ?
C11_13 C12_13 H12_13 120.0 . . ?
C13_13 C12_13 C11_13 120.0 . . ?
C13_13 C12_13 H12_13 120.0 . . ?
C12_13 C13_13 H13_13 120.0 . . ?
C12_13 C13_13 N14_13 120.0 . . ?
N14_13 C13_13 H13_13 120.0 . . ?
C13_13 N14_13 Zn11_11 115(3) . 15_556 ?
C15_13 N14_13 Zn11_11 125(3) . 15_556 ?
C15_13 N14_13 C13_13 120.0 . . ?
N14_13 C15_13 H15_13 120.0 . . ?
N14_13 C15_13 C16_13 120.0 . . ?
C16_13 C15_13 H15_13 120.0 . . ?
C11_13 C16_13 H16_13 120.0 . . ?
C15_13 C16_13 C11_13 120.0 . . ?
C15_13 C16_13 H16_13 120.0 . . ?
C12_15 C11_15 C11_2 117(2) . . ?
C12_15 C11_15 C16_15 120.0 . . ?
C16_15 C11_15 C11_2 122(2) . . ?
C11_15 C12_15 H12_15 120.0 . . ?
C11_15 C12_15 C13_15 120.0 . . ?
C13_15 C12_15 H12_15 120.0 . . ?
C12_15 C13_15 H13_15 120.0 . . ?
N14_15 C13_15 C12_15 120.0 . . ?
N14_15 C13_15 H13_15 120.0 . . ?
C13_15 N14_15 Zn12_11 123.0(19) . . ?
C15_15 N14_15 Zn12_11 117.0(19) . . ?
C15_15 N14_15 C13_15 120.0 . . ?
N14_15 C15_15 H15_15 120.0 . . ?
N14_15 C15_15 C16_15 120.0 . . ?
C16_15 C15_15 H15_15 120.0 . . ?
C11_15 C16_15 H16_15 120.0 . . ?
C15_15 C16_15 C11_15 120.0 . . ?
C15_15 C16_15 H16_15 120.0 . . ?
C12_17 C11_17 Cl12_17 116.6(17) . . ?
C12_17 C11_17 C16_17 120.0 . . ?
C16_17 C11_17 Cl12_17 123.3(17) . . ?
C11_17 C12_17 Cl11_17 117.5(15) . . ?
C13_17 C12_17 Cl11_17 121.9(15) . . ?
C13_17 C12_17 C11_17 120.0 . . ?
C12_17 C13_17 H13_17 120.0 . . ?
C12_17 C13_17 C14_17 120.0 . . ?
C14_17 C13_17 H13_17 120.0 . . ?
C13_17 C14_17 H14_17 120.0 . . ?
C15_17 C14_17 C13_17 120.0 . . ?
C15_17 C14_17 H14_17 120.0 . . ?
C14_17 C15_17 H15_17 120.0 . . ?
C14_17 C15_17 C16_17 120.0 . . ?
C16_17 C15_17 H15_17 120.0 . . ?
C11_17 C16_17 H16_17 120.0 . . ?
C15_17 C16_17 C11_17 120.0 . . ?
C15_17 C16_17 H16_17 120.0 . . ?

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
Cl1 C3 C4 Cl2 1.3(13) . . . . ?
Cl1 C3 C4 C6 179.5(11) . . . . ?
Cl1 C3 C5 C7 -180.0(13) . . . . ?
Cl2 C4 C6 C8 179.2(14) . . . . ?
C3 C4 C6 C8 1(2) . . . . ?
C3 C5 C7 C8 0(3) . . . . ?
C4 C3 C5 C7 1(2) . . . . ?
C4 C6 C8 C7 0(3) . . . . ?
C5 C3 C4 Cl2 -179.4(9) . . . . ?
C5 C3 C4 C6 -1.2(19) . . . . ?
C5 C7 C8 C6 0(3) . . . . ?
Zn1_1 N1_2 C2_2 C3_2 -178.8(6) . . . . ?
Zn1_1 N1_2 C6_2 C5_2 178.5(6) . . . . ?
Zn1_1 N4_3 C5_3 C6_3 -179.4(8) 15_556 . . . ?
Zn2_1 N1_4 C2_4 C3_4 -174.9(7) . . . . ?
Zn2_1 N1_4 C6_4 C5_4 175.7(6) . . . . ?
Zn2_1 N4_5 C5_5 C6_5 178.0(9) . . . . ?
N1_2 C2_2 C3_2 C4_2 0.8(12) . . . . ?
C2_2 N1_2 C6_2 C5_2 0.8(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.6(12) . . . . ?
C2_2 C3_2 C4_2 C7_2 179.5(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.5(12) . . . . ?
C3_2 C4_2 C7_2 C8_2 32.7(12) . . . . ?
C3_2 C4_2 C7_2 C12_2 -147.7(9) . . . . ?
C4_2 C5_2 C6_2 N1_2 -0.6(13) . . . . ?
C4_2 C7_2 C8_2 C9_2 -177.2(8) . . . . ?
C4_2 C7_2 C12_2 C11_2 179.0(9) . . . . ?
C5_2 C4_2 C7_2 C8_2 -147.2(8) . . . . ?
C5_2 C4_2 C7_2 C12_2 32.3(12) . . . . ?
C6_2 N1_2 C2_2 C3_2 -0.9(11) . . . . ?
C7_2 C4_2 C5_2 C6_2 -179.6(7) . . . . ?
C7_2 C8_2 C9_2 C10_2 -2.6(14) . . . . ?
C7_2 C8_2 C9_2 C1_3 176.1(9) . . . . ?
C7_2 C8_2 C9_2 C11_13 -167(3) . . . . ?
C8_2 C7_2 C12_2 C11_2 -1.4(14) . . . . ?
C8_2 C9_2 C10_2 C11_2 0.3(15) . . . . ?
C8_2 C9_2 C1_3 C2_3 35.3(18) . . . . ?
C8_2 C9_2 C1_3 C6_3 -147.7(10) . . . . ?
C8_2 C9_2 C11_13 C12_13 -3(5) . . . . ?
C8_2 C9_2 C11_13 C16_13 -162(2) . . . . ?
C9_2 C10_2 C11_2 C12_2 1.4(15) . . . . ?
C9_2 C10_2 C11_2 C1_5 -178.0(10) . . . . ?
C9_2 C10_2 C11_2 C11_15 174.0(19) . . . . ?
C9_2 C1_3 C2_3 C3_3 174.6(12) . . . . ?
C9_2 C1_3 C6_3 C5_3 -176.0(10) . . . . ?
C9_2 C11_13 C12_13 C13_13 -157(5) . . . . ?
C9_2 C11_13 C16_13 C15_13 159(5) . . . . ?
C10_2 C9_2 C1_3 C2_3 -145.9(13) . . . . ?
C10_2 C9_2 C1_3 C6_3 31.0(15) . . . . ?
C10_2 C9_2 C11_13 C12_13 -168(3) . . . . ?
C10_2 C9_2 C11_13 C16_13 33(4) . . . . ?
C10_2 C11_2 C12_2 C7_2 -0.8(15) . . . . ?
C10_2 C11_2 C1_5 C2_5 -10.5(19) . . . . ?
C10_2 C11_2 C1_5 C6_5 169.8(11) . . . . ?
C10_2 C11_2 C11_15 C12_15 -154.0(19) . . . . ?
C10_2 C11_2 C11_15 C16_15 37(3) . . . . ?
C11_2 C1_5 C2_5 C3_5 -178.1(11) . . . . ?
C11_2 C1_5 C6_5 C5_5 174.2(11) . . . . ?
C11_2 C11_15 C12_15 C13_15 -170(4) . . . . ?
C11_2 C11_15 C16_15 C15_15 169(4) . . . . ?
C12_2 C7_2 C8_2 C9_2 3.2(13) . . . . ?
C12_2 C11_2 C1_5 C2_5 170.1(12) . . . . ?
C12_2 C11_2 C1_5 C6_5 -9.6(18) . . . . ?
C12_2 C11_2 C11_15 C12_15 18(3) . . . . ?
C12_2 C11_2 C11_15 C16_15 -151(2) . . . . ?
C1_3 C9_2 C10_2 C11_2 -178.4(10) . . . . ?
C1_3 C2_3 C3_3 N4_3 2.0(18) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.1(17) . . . . ?
C2_3 C3_3 N4_3 Zn1_1 177.9(11) . . . 15_556 ?
C2_3 C3_3 N4_3 C5_3 -0.1(18) . . . . ?
C3_3 N4_3 C5_3 C6_3 -1.4(19) . . . . ?
N4_3 C5_3 C6_3 C1_3 0.9(19) . . . . ?
C6_3 C1_3 C2_3 C3_3 -2.5(18) . . . . ?
N1_4 C2_4 C3_4 C4_4 -0.2(14) . . . . ?
C2_4 N1_4 C6_4 C5_4 0.6(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.6(13) . . . . ?
C2_4 C3_4 C4_4 C7_4 179.2(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.3(12) . . . . ?
C3_4 C4_4 C7_4 C8_4 144.5(9) . . . 3_565 ?
C3_4 C4_4 C7_4 C8_4 -34.5(12) . . . . ?
C4_4 C5_4 C6_4 N1_4 -1.4(13) . . . . ?
C4_4 C7_4 C8_4 C7_4 -179.4(6) . . . 2_665 ?
C5_4 C4_4 C7_4 C8_4 145.3(8) . . . . ?
C5_4 C4_4 C7_4 C8_4 -35.7(12) . . . 3_565 ?
C6_4 N1_4 C2_4 C3_4 0.1(13) . . . . ?
C7_4 C4_4 C5_4 C6_4 -178.5(8) . . . . ?
C8_4 C7_4 C8_4 C7_4 1.5(17) 3_565 . . 2_665 ?
C1_5 C11_2 C12_2 C7_2 178.6(10) . . . . ?
C1_5 C2_5 C3_5 N4_5 5(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 -5.4(19) . . . . ?
C2_5 C3_5 N4_5 Zn2_1 178.1(9) . . . . ?
C2_5 C3_5 N4_5 C5_5 -7(2) . . . . ?
C3_5 N4_5 C5_5 C6_5 3(2) . . . . ?
N4_5 C5_5 C6_5 C1_5 3(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.6(19) . . . . ?
Cl1_7 C1_7 C2_7 Cl2_7 -8(3) . . . . ?
Cl1_7 C1_7 C2_7 C3_7 168(2) . . . . ?
Cl1_7 C1_7 C6_7 C5_7 -168(2) . . . . ?
Cl2_7 C2_7 C3_7 C4_7 175.5(19) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.0 . . . . ?
C2_7 C1_7 C6_7 C5_7 0.0 . . . . ?
C2_7 C3_7 C4_7 C5_7 0.0 . . . . ?
C3_7 C4_7 C5_7 C6_7 0.0 . . . . ?
C4_7 C5_7 C6_7 C1_7 0.0 . . . . ?
C6_7 C1_7 C2_7 Cl2_7 -175(2) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.0 . . . . ?
Zn11_11 N1_2 C2_2 C3_2 -173.1(7) . . . . ?
Zn11_11 N1_2 C6_2 C5_2 173.9(7) . . . . ?
Zn11_11 N14_13 C15_13 C16_13 171(5) 15_556 . . . ?
Zn12_11 N1_4 C2_4 C3_4 175.4(7) . . . . ?
Zn12_11 N1_4 C6_4 C5_4 -174.0(7) . . . . ?
Zn12_11 N14_15 C15_15 C16_15 178(3) . . . . ?
C11_13 C9_2 C10_2 C11_2 165(3) . . . . ?
C11_13 C12_13 C13_13 N14_13 0.0 . . . . ?
C12_13 C11_13 C16_13 C15_13 0.0 . . . . ?
C12_13 C13_13 N14_13 Zn11_11 -172(5) . . . 15_556 ?
C12_13 C13_13 N14_13 C15_13 0.0 . . . . ?
C13_13 N14_13 C15_13 C16_13 0.0 . . . . ?
N14_13 C15_13 C16_13 C11_13 0.0 . . . . ?
C16_13 C11_13 C12_13 C13_13 0.0 . . . . ?
C11_15 C11_2 C12_2 C7_2 -173(2) . . . . ?
C11_15 C12_15 C13_15 N14_15 0.0 . . . . ?
C12_15 C11_15 C16_15 C15_15 0.0 . . . . ?
C12_15 C13_15 N14_15 Zn12_11 -178(4) . . . . ?
C12_15 C13_15 N14_15 C15_15 0.0 . . . . ?
C13_15 N14_15 C15_15 C16_15 0.0 . . . . ?
N14_15 C15_15 C16_15 C11_15 0.0 . . . . ?
C16_15 C11_15 C12_15 C13_15 0.0 . . . . ?
Cl11_17 C12_17 C13_17 C14_17 -171(2) . . . . ?
Cl12_17 C11_17 C12_17 Cl11_17 -4(2) . . . . ?
Cl12_17 C11_17 C12_17 C13_17 -176(2) . . . . ?
Cl12_17 C11_17 C16_17 C15_17 175(2) . . . . ?
C11_17 C12_17 C13_17 C14_17 0.0 . . . . ?
C12_17 C11_17 C16_17 C15_17 0.0 . . . . ?
C12_17 C13_17 C14_17 C15_17 0.0 . . . . ?
C13_17 C14_17 C15_17 C16_17 0.0 . . . . ?
C14_17 C15_17 C16_17 C11_17 0.0 . . . . ?
C16_17 C11_17 C12_17 Cl11_17 171(2) . . . . ?
C16_17 C11_17 C12_17 C13_17 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 423 electrons were 
found in a volume of 1302Å³ in 1 void per unit cell. 
This is consistent with the presence of 4.0[C6H4Cl] per Formula Unit 
which account for 456 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 433.6 140.9 '2.667 C6H4Cl'
2 0.333 0.667 0.667 433.6 140.9 '2.667 C6H4Cl'
3 0.667 0.333 0.333 433.6 140.9 '2.667 C6H4Cl'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
