# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2150251'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2022-02-05 deposited with the CCDC.	2023-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '4(C30 H28 Cl2 N2 Zn), C H2 Cl2'
_chemical_formula_sum            'C121 H114 Cl10 N8 Zn4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      110(2)
_chemical_formula_weight         2296.18

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'
Cl Cl 0.1484 0.1585 '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'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   13.1883(9)
_cell_length_b                   22.0110(12)
_cell_length_c                   22.1140(14)
_cell_angle_alpha                67.086(2)
_cell_angle_beta                 73.144(3)
_cell_angle_gamma                77.191(2)
_cell_volume                     5615.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9150
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      36.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             2372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.134
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon II)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            344923
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         36.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             54395
_reflns_number_gt                27248
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP and Mercury'
_computing_publication_material  'enCIFer and WinGX'
_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)+(0.0772P)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         54395
_refine_ls_number_parameters     1298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.35972(2) 0.99779(2) 0.11322(2) 0.02032(6) Uani 1 1 d . . . . .
Zn1A Zn 0.64745(2) 0.89591(2) 0.49329(2) 0.02268(7) Uani 1 1 d . . . . .
Zn1B Zn 0.61591(2) 0.39040(2) 0.00664(2) 0.02019(6) Uani 1 1 d . . . . .
Zn1C Zn 0.63355(2) 0.51175(2) 0.38780(2) 0.02332(7) Uani 1 1 d . . . . .
Cl1B Cl 0.59262(6) 0.47216(3) -0.08622(3) 0.02919(14) Uani 1 1 d . . . . .
Cl2A Cl 0.61912(6) 0.98641(3) 0.40816(3) 0.03059(14) Uani 1 1 d . . . . .
Cl2 Cl 0.37943(6) 1.08845(3) 0.02401(3) 0.03332(16) Uani 1 1 d . . . . .
Cl2C Cl 0.58623(6) 0.42141(3) 0.47141(3) 0.03239(15) Uani 1 1 d . . . . .
Cl2B Cl 0.72552(6) 0.30108(3) -0.00356(4) 0.03468(16) Uani 1 1 d . . . . .
Cl1 Cl 0.24320(6) 1.00085(3) 0.20687(3) 0.03821(18) Uani 1 1 d . . . . .
Cl1A Cl 0.77020(6) 0.81328(4) 0.47695(4) 0.03597(16) Uani 1 1 d . . . . .
Cl1C Cl 0.75941(6) 0.50575(4) 0.29771(4) 0.03979(18) Uani 1 1 d . . . . .
Cl5 Cl 0.83001(9) 0.30499(6) 0.34160(7) 0.0782(3) Uani 1 1 d . . . . .
Cl6 Cl 1.03999(11) 0.32287(8) 0.25421(7) 0.1215(7) Uani 1 1 d . . . . .
N1B N 0.47643(16) 0.35902(9) 0.08056(10) 0.0185(4) Uani 1 1 d . . . . .
N2B N 0.64052(16) 0.41310(9) 0.08372(10) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.50456(16) 0.94407(10) 0.13539(10) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.35242(16) 0.91179(10) 0.09765(10) 0.0196(4) Uani 1 1 d . . . . .
N2A N 0.65870(17) 0.89953(10) 0.58445(11) 0.0226(4) Uani 1 1 d . . . . .
N1A N 0.50424(17) 0.86051(10) 0.55384(11) 0.0219(4) Uani 1 1 d . . . . .
N2C N 0.65927(17) 0.59324(10) 0.40446(11) 0.0227(4) Uani 1 1 d . . . . .
N1C N 0.50436(17) 0.57886(11) 0.35459(10) 0.0239(4) Uani 1 1 d . . . . .
C1B C 0.47929(19) 0.36122(11) 0.13723(12) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.51641(19) 0.88531(11) 0.13363(12) 0.0189(4) Uani 1 1 d . . . . .
C11B C 0.57039(19) 0.39213(11) 0.13812(12) 0.0187(4) Uani 1 1 d . . . . .
C15B C 0.2325(2) 0.27614(12) 0.06188(14) 0.0256(5) Uani 1 1 d . . . . .
C21B C 0.7246(2) 0.44538(12) 0.08296(12) 0.0205(5) Uani 1 1 d . . . . .
C22 C 0.5448(2) 0.99292(12) 0.20531(13) 0.0232(5) Uani 1 1 d . . . . .
H22 H 0.471217 0.996381 0.226941 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2689(2) 0.89781(12) 0.07804(13) 0.0236(5) Uani 1 1 d . . . . .
C17B C 0.4186(2) 0.29172(12) 0.03554(12) 0.0215(5) Uani 1 1 d . . . . .
H17B H 0.490600 0.282750 0.013428 0.026 Uiso 1 1 calc R U . . .
C6E C 0.4673(2) 0.35594(12) 0.24536(13) 0.0241(5) Uani 1 1 d . . . . .
C6F C 0.4559(2) 0.83188(12) 0.72919(13) 0.0240(5) Uani 1 1 d . . . . .
C2B C 0.4165(2) 0.33809(12) 0.20728(13) 0.0223(5) Uani 1 1 d . . . . .
C21 C 0.5806(2) 0.96710(12) 0.15324(13) 0.0226(5) Uani 1 1 d . . . . .
C6A C 0.5527(2) 0.77507(12) 0.14434(12) 0.0254(5) Uani 1 1 d . . . . .
C6B C 0.4330(2) 0.34016(12) 0.31560(13) 0.0281(6) Uani 1 1 d . . . . .
C22B C 0.7078(2) 0.51289(12) 0.07029(14) 0.0255(5) Uani 1 1 d . . . . .
H22B H 0.641369 0.537804 0.062040 0.031 Uiso 1 1 calc R U . . .
C16B C 0.3393(2) 0.26248(12) 0.03153(13) 0.0243(5) Uani 1 1 d . . . . .
H16B H 0.358019 0.232432 0.007608 0.029 Uiso 1 1 calc R U . . .
C3B C 0.3316(2) 0.30175(12) 0.24115(14) 0.0270(5) Uani 1 1 d . . . . .
H3B H 0.297488 0.287630 0.217330 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7260(2) 1.01031(13) 0.19313(14) 0.0284(6) Uani 1 1 d . . . . .
C23B C 0.7889(2) 0.54403(12) 0.06974(14) 0.0261(5) Uani 1 1 d . . . . .
H23B H 0.777018 0.590544 0.061012 0.031 Uiso 1 1 calc R U . . .
C12C C 0.4168(2) 0.56662(13) 0.33704(12) 0.0237(5) Uani 1 1 d . . . . .
C13B C 0.2859(2) 0.35350(12) 0.09769(14) 0.0254(5) Uani 1 1 d . . . . .
H13B H 0.267054 0.386065 0.118619 0.031 Uiso 1 1 calc R U . . .
C11A C 0.5798(2) 0.87663(12) 0.63217(13) 0.0231(5) Uani 1 1 d . . . . .
C17C C 0.4369(2) 0.54165(12) 0.28535(13) 0.0258(5) Uani 1 1 d . . . . .
H17C H 0.508224 0.531039 0.263339 0.031 Uiso 1 1 calc R U . . .
C10C C 0.5853(2) 0.71546(12) 0.37286(13) 0.0266(5) Uani 1 1 d . . . . .
C10A C 0.5521(2) 0.86045(12) 0.70556(13) 0.0232(5) Uani 1 1 d . . . . .
C6G C 0.4978(2) 0.74642(13) 0.34211(13) 0.0281(6) Uani 1 1 d . . . . .
C24C C 0.8985(2) 0.61418(12) 0.48538(14) 0.0247(5) Uani 1 1 d . . . . .
C1C C 0.5099(2) 0.63716(13) 0.35229(12) 0.0243(5) Uani 1 1 d . . . . .
C21A C 0.7463(2) 0.91653(13) 0.59815(13) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.5996(2) 0.70817(13) 0.16229(13) 0.0316(6) Uani 1 1 d . . . . .
C21C C 0.7412(2) 0.59955(12) 0.43185(13) 0.0230(5) Uani 1 1 d . . . . .
C17A C 0.4415(2) 0.78268(12) 0.52416(14) 0.0261(5) Uani 1 1 d . . . . .
H17A H 0.505880 0.753916 0.530300 0.031 Uiso 1 1 calc R U . . .
C23A C 0.8191(2) 0.98570(14) 0.63185(14) 0.0297(6) Uani 1 1 d . . . . .
H23A H 0.810683 1.023718 0.644061 0.036 Uiso 1 1 calc R U . . .
C6H C 0.4050(2) 0.80731(13) 0.79757(13) 0.0292(6) Uani 1 1 d . . . . .
C12A C 0.4243(2) 0.84205(12) 0.53438(13) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.4100(3) 0.75109(12) 0.11208(13) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.345704 0.764229 0.096607 0.036 Uiso 1 1 calc R U . . .
C16A C 0.3646(2) 0.76452(13) 0.50480(14) 0.0282(6) Uani 1 1 d . . . . .
H16A H 0.376078 0.722592 0.499374 0.034 Uiso 1 1 calc R U . . .
C9B C 0.6155(2) 0.40746(12) 0.23868(13) 0.0261(5) Uani 1 1 d . . . . .
H9B H 0.677184 0.429222 0.213805 0.031 Uiso 1 1 calc R U . . .
C5B C 0.3438(2) 0.30407(13) 0.34836(14) 0.0332(6) Uani 1 1 d . . . . .
H5B H 0.317099 0.292535 0.395681 0.040 Uiso 1 1 calc R U . . .
C2C C 0.4501(2) 0.70337(13) 0.32800(13) 0.0271(6) Uani 1 1 d . . . . .
C23 C 0.6183(2) 1.01349(12) 0.22504(13) 0.0263(5) Uani 1 1 d . . . . .
H23 H 0.594494 1.030117 0.261178 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2906(2) 0.88238(13) 0.01977(14) 0.0292(6) Uani 1 1 d . . . . .
H13 H 0.360543 0.883026 -0.008236 0.035 Uiso 1 1 calc R U . . .
C23C C 0.9164(2) 0.62434(13) 0.41719(14) 0.0282(6) Uani 1 1 d . . . . .
H23C H 0.983065 0.636892 0.388321 0.034 Uiso 1 1 calc R U . . .
C8B C 0.5808(3) 0.39297(13) 0.30902(14) 0.0321(6) Uani 1 1 d . . . . .
H8B H 0.620126 0.405599 0.331130 0.039 Uiso 1 1 calc R U . . .
C22A C 0.7339(2) 0.97128(14) 0.61700(14) 0.0285(6) Uani 1 1 d . . . . .
H22A H 0.667426 0.998819 0.619741 0.034 Uiso 1 1 calc R U . . .
C26C C 0.7216(2) 0.58745(13) 0.50010(14) 0.0271(5) Uani 1 1 d . . . . .
H26C H 0.655596 0.573510 0.528955 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5496(3) 0.66378(13) 0.15144(15) 0.0392(8) Uani 1 1 d . . . . .
H5 H 0.580588 0.618776 0.160311 0.047 Uiso 1 1 calc R U . . .
C5A C 0.3117(2) 0.77723(13) 0.81376(15) 0.0330(6) Uani 1 1 d . . . . .
H5A H 0.274513 0.760197 0.859481 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6779(2) 0.80782(14) 0.18333(14) 0.0305(6) Uani 1 1 d . . . . .
H9 H 0.704773 0.840190 0.190972 0.037 Uiso 1 1 calc R U . . .
C7A C 0.4548(2) 0.81382(13) 0.84335(14) 0.0331(6) Uani 1 1 d . . . . .
H7A H 0.422890 0.798892 0.890224 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2091(2) 0.86604(14) 0.00292(15) 0.0316(6) Uani 1 1 d . . . . .
H14 H 0.224069 0.854935 -0.036484 0.038 Uiso 1 1 calc R U . . .
C8A C 0.5489(2) 0.84160(13) 0.82045(14) 0.0314(6) Uani 1 1 d . . . . .
H8A H 0.580760 0.845000 0.852257 0.038 Uiso 1 1 calc R U . . .
C3A C 0.3265(2) 0.79716(13) 0.69529(14) 0.0295(6) Uani 1 1 d . . . . .
H3A H 0.299240 0.793231 0.661806 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4585(3) 0.68423(14) 0.12868(15) 0.0374(7) Uani 1 1 d . . . . .
H4 H 0.425930 0.652591 0.123667 0.045 Uiso 1 1 calc R U . . .
C18B C 0.1491(2) 0.23636(13) 0.06501(16) 0.0317(6) Uani 1 1 d . . . . .
H18B H 0.173195 0.222503 0.024530 0.038 Uiso 1 1 calc R U . . .
C7B C 0.4926(3) 0.36141(13) 0.34648(14) 0.0325(6) Uani 1 1 d . . . . .
H7B H 0.470974 0.353619 0.393491 0.039 Uiso 1 1 calc R U . . .
C22C C 0.8393(2) 0.61662(13) 0.39028(14) 0.0283(6) Uani 1 1 d . . . . .
H22C H 0.853655 0.622992 0.343706 0.034 Uiso 1 1 calc R U . . .
C13C C 0.3134(2) 0.57787(15) 0.37240(14) 0.0320(6) Uani 1 1 d . . . . .
H13C H 0.300142 0.592730 0.409282 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8053(2) 1.02849(15) 0.21913(15) 0.0340(6) Uani 1 1 d . . . . .
H27 H 0.763660 1.052862 0.250222 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7584(2) 0.98777(15) 0.13882(15) 0.0336(6) Uani 1 1 d . . . . .
H25 H 0.831020 0.987261 0.114965 0.040 Uiso 1 1 calc R U . . .
C14C C 0.2295(2) 0.56721(15) 0.35336(15) 0.0343(6) Uani 1 1 d . . . . .
H14C H 0.158544 0.574765 0.377748 0.041 Uiso 1 1 calc R U . . .
C29B C 1.0781(2) 0.50174(15) 0.09142(16) 0.0333(6) Uani 1 1 d . . . . .
H29A H 1.064512 0.469204 0.137314 0.050 Uiso 1 1 calc R U . . .
H29B H 1.131292 0.529087 0.086631 0.050 Uiso 1 1 calc R U . . .
H29C H 1.104966 0.478419 0.059039 0.050 Uiso 1 1 calc R U . . .
C16C C 0.3518(2) 0.53229(14) 0.26605(14) 0.0307(6) Uani 1 1 d . . . . .
H16C H 0.365461 0.516574 0.229712 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1069(2) 0.86571(15) 0.04247(16) 0.0345(6) Uani 1 1 d . . . . .
C13A C 0.3318(2) 0.88463(14) 0.52432(17) 0.0356(7) Uani 1 1 d . . . . .
H13A H 0.320127 0.925962 0.531007 0.043 Uiso 1 1 calc R U . . .
C14A C 0.2563(2) 0.86646(14) 0.50439(18) 0.0386(7) Uani 1 1 d . . . . .
H14A H 0.192253 0.895608 0.498085 0.046 Uiso 1 1 calc R U . . .
C8C C 0.6057(3) 0.82156(14) 0.37044(15) 0.0394(7) Uani 1 1 d . . . . .
H8C H 0.643391 0.847925 0.379558 0.047 Uiso 1 1 calc R U . . .
C27A C 1.0086(2) 0.96188(15) 0.64613(15) 0.0332(6) Uani 1 1 d . . . . .
H27A H 0.977693 0.987016 0.677832 0.040 Uiso 1 1 calc R U . . .
C5C C 0.3772(3) 0.83937(15) 0.29304(15) 0.0409(8) Uani 1 1 d . . . . .
H5C H 0.349763 0.885130 0.281601 0.049 Uiso 1 1 calc R U . . .
C7C C 0.5202(3) 0.85153(14) 0.34204(15) 0.0395(8) Uani 1 1 d . . . . .
H7C H 0.498905 0.897785 0.332944 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0855(2) 0.88401(17) 0.09927(17) 0.0416(8) Uani 1 1 d . . . . .
H16 H 0.015029 0.884570 0.126433 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6890(3) 0.69237(15) 0.19127(15) 0.0416(8) Uani 1 1 d . . . . .
H7 H 0.724067 0.648149 0.203572 0.050 Uiso 1 1 calc R U . . .
C6C C 0.4624(2) 0.81482(13) 0.32577(14) 0.0348(7) Uani 1 1 d . . . . .
C29C C 1.0537(3) 0.55649(15) 0.53888(17) 0.0400(7) Uani 1 1 d . . . . .
H29D H 1.009903 0.525926 0.577828 0.060 Uiso 1 1 calc R U . . .
H29E H 1.113112 0.563871 0.552409 0.060 Uiso 1 1 calc R U . . .
H29F H 1.081853 0.537216 0.503230 0.060 Uiso 1 1 calc R U . . .
C25A C 0.9276(2) 0.89150(15) 0.60857(16) 0.0340(6) Uani 1 1 d . . . . .
H25A H 0.993813 0.863711 0.605621 0.041 Uiso 1 1 calc R U . . .
C28C C 0.9445(3) 0.65426(16) 0.56626(18) 0.0418(8) Uani 1 1 d . . . . .
H28A H 0.903836 0.697658 0.548040 0.063 Uiso 1 1 calc R U . . .
H28B H 1.004846 0.660123 0.580030 0.063 Uiso 1 1 calc R U . . .
H28C H 0.898033 0.625598 0.605386 0.063 Uiso 1 1 calc R U . . .
C18C C 0.1516(3) 0.54079(19) 0.27647(18) 0.0465(8) Uani 1 1 d . . . . .
H18C H 0.089986 0.532603 0.316503 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8646(3) 0.96516(17) 0.26048(19) 0.0486(9) Uani 1 1 d . . . . .
H28D H 0.813078 0.938492 0.297707 0.073 Uiso 1 1 calc R U . . .
H28E H 0.914042 0.976886 0.278656 0.073 Uiso 1 1 calc R U . . .
H28F H 0.904791 0.939446 0.231629 0.073 Uiso 1 1 calc R U . . .
C28A C 1.0773(3) 1.00605(18) 0.58287(19) 0.0520(9) Uani 1 1 d . . . . .
H28G H 1.104101 0.983605 0.549724 0.078 Uiso 1 1 calc R U . . .
H28H H 1.137742 1.014743 0.594435 0.078 Uiso 1 1 calc R U . . .
H28I H 1.034435 1.048203 0.563753 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8825(3) 1.0740(2) 0.16358(19) 0.0581(11) Uani 1 1 d . . . . .
H29G H 0.919329 1.053462 0.129625 0.087 Uiso 1 1 calc R U . . .
H29H H 0.935067 1.081132 0.182939 0.087 Uiso 1 1 calc R U . . .
H29I H 0.842800 1.116820 0.142419 0.087 Uiso 1 1 calc R U . . .
C29A C 1.0784(3) 0.90055(18) 0.6799(2) 0.0544(10) Uani 1 1 d . . . . .
H29J H 1.035901 0.873770 0.722598 0.082 Uiso 1 1 calc R U . . .
H29K H 1.137382 0.913922 0.688601 0.082 Uiso 1 1 calc R U . . .
H29L H 1.107298 0.874267 0.650295 0.082 Uiso 1 1 calc R U . . .
C19B C 0.0389(3) 0.27420(17) 0.0642(2) 0.0589(11) Uani 1 1 d . . . . .
H19A H 0.013933 0.289633 0.102615 0.088 Uiso 1 1 calc R U . . .
H19B H -0.010050 0.245027 0.067136 0.088 Uiso 1 1 calc R U . . .
H19C H 0.041331 0.312530 0.022140 0.088 Uiso 1 1 calc R U . . .
C18 C 0.0203(3) 0.84228(19) 0.02668(19) 0.0476(9) Uani 1 1 d . . . . .
H18 H 0.050577 0.835328 -0.017483 0.057 Uiso 1 1 calc R U . . .
C20C C 0.1689(3) 0.48455(19) 0.24999(19) 0.0566(10) Uani 1 1 d . . . . .
H20A H 0.223356 0.493795 0.207654 0.085 Uiso 1 1 calc R U . . .
H20B H 0.101794 0.480519 0.241976 0.085 Uiso 1 1 calc R U . . .
H20C H 0.192734 0.442900 0.283200 0.085 Uiso 1 1 calc R U . . .
C18A C 0.1888(3) 0.79056(17) 0.4676(2) 0.0506(9) Uani 1 1 d . . . . .
H18A H 0.198385 0.821093 0.419567 0.061 Uiso 1 1 calc R U . . .
C20 C -0.0086(3) 0.7747(2) 0.08027(19) 0.0574(11) Uani 1 1 d . . . . .
H20D H 0.054751 0.741571 0.080299 0.086 Uiso 1 1 calc R U . . .
H20E H -0.064828 0.760522 0.069762 0.086 Uiso 1 1 calc R U . . .
H20F H -0.034126 0.779134 0.124805 0.086 Uiso 1 1 calc R U . . .
C31 C 0.9156(3) 0.36110(17) 0.28180(17) 0.0496(9) Uani 1 1 d . . . . .
H31A H 0.883097 0.387031 0.242686 0.060 Uiso 1 1 calc R U . . .
H31B H 0.924019 0.392595 0.301512 0.060 Uiso 1 1 calc R U . . .
C19 C -0.0769(3) 0.8930(2) 0.0192(3) 0.0705(13) Uani 1 1 d . . . . .
H19D H -0.114992 0.895869 0.063361 0.106 Uiso 1 1 calc R U . . .
H19E H -0.124109 0.879692 0.000702 0.106 Uiso 1 1 calc R U . . .
H19F H -0.055090 0.936416 -0.011419 0.106 Uiso 1 1 calc R U . . .
C20B C 0.1469(3) 0.17442(16) 0.1261(2) 0.0574(11) Uani 1 1 d . . . . .
H20G H 0.122483 0.186355 0.166810 0.086 Uiso 1 1 calc R U . . .
H20H H 0.218745 0.149882 0.124880 0.086 Uiso 1 1 calc R U . . .
H20I H 0.097885 0.146508 0.126683 0.086 Uiso 1 1 calc R U . . .
C10B C 0.5578(2) 0.38931(12) 0.20725(12) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.43169(19) 0.86738(11) 0.11203(12) 0.0192(4) Uani 1 1 d . . . . .
C1A C 0.4938(2) 0.85509(12) 0.61490(13) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.4592(2) 0.79688(11) 0.11906(12) 0.0229(5) Uani 1 1 d . . . . .
C2A C 0.4167(2) 0.82691(12) 0.67785(13) 0.0242(5) Uani 1 1 d . . . . .
C24B C 0.8871(2) 0.50914(12) 0.08157(12) 0.0227(5) Uani 1 1 d . . . . .
C14B C 0.2072(2) 0.32447(12) 0.09230(14) 0.0269(5) Uani 1 1 d . . . . .
H14B H 0.134394 0.337654 0.109637 0.032 Uiso 1 1 calc R U . . .
C12B C 0.39248(19) 0.33455(11) 0.07223(12) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.5919(2) 0.82492(12) 0.15415(12) 0.0229(5) Uani 1 1 d . . . . .
C11C C 0.5962(2) 0.64514(12) 0.38028(12) 0.0220(5) Uani 1 1 d . . . . .
C15A C 0.2715(2) 0.80645(13) 0.49329(14) 0.0275(5) Uani 1 1 d . . . . .
C25B C 0.9009(2) 0.44141(12) 0.09403(13) 0.0239(5) Uani 1 1 d . . . . .
H25B H 0.966930 0.416276 0.102765 0.029 Uiso 1 1 calc R U . . .
C25C C 0.7997(2) 0.59594(14) 0.52613(14) 0.0297(6) Uani 1 1 d . . . . .
H25C H 0.785252 0.589128 0.572810 0.036 Uiso 1 1 calc R U . . .
C25E C 0.9174(2) 0.94521(14) 0.62916(14) 0.0286(6) Uani 1 1 d . . . . .
C4B C 0.2958(2) 0.28577(13) 0.31134(15) 0.0321(6) Uani 1 1 d . . . . .
H4B H 0.236326 0.261448 0.334113 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6864(2) 0.96605(14) 0.11895(14) 0.0301(6) Uani 1 1 d . . . . .
H26 H 0.709801 0.950570 0.082008 0.036 Uiso 1 1 calc R U . . .
C15C C 0.2467(2) 0.54561(14) 0.29921(14) 0.0308(6) Uani 1 1 d . . . . .
C9A C 0.5997(2) 0.86516(13) 0.75131(14) 0.0289(6) Uani 1 1 d . . . . .
H9A H 0.664873 0.883756 0.736699 0.035 Uiso 1 1 calc R U . . .
C26B C 0.8219(2) 0.40908(12) 0.09421(14) 0.0247(5) Uani 1 1 d . . . . .
H26B H 0.834163 0.362752 0.101920 0.030 Uiso 1 1 calc R U . . .
C27B C 0.9751(2) 0.54588(13) 0.07793(13) 0.0243(5) Uani 1 1 d . . . . .
H27B H 0.992733 0.577707 0.030613 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1657(2) 0.90152(15) 0.11694(16) 0.0345(6) Uani 1 1 d . . . . .
H17 H 0.149944 0.915568 0.154561 0.041 Uiso 1 1 calc R U . . .
C3C C 0.3686(2) 0.72931(15) 0.29466(14) 0.0349(7) Uani 1 1 d . . . . .
H3C H 0.336537 0.701749 0.283357 0.042 Uiso 1 1 calc R U . . .
C4A C 0.2745(2) 0.77237(14) 0.76439(15) 0.0343(6) Uani 1 1 d . . . . .
H4A H 0.211840 0.751733 0.776770 0.041 Uiso 1 1 calc R U . . .
C26A C 0.8435(2) 0.87749(14) 0.59222(15) 0.0297(6) Uani 1 1 d . . . . .
H26A H 0.852856 0.841293 0.577073 0.036 Uiso 1 1 calc R U . . .
C19A C 0.2122(3) 0.72145(18) 0.4630(2) 0.0541(7) Uani 1 1 d . . . . .
H19G H 0.208536 0.688002 0.508314 0.081 Uiso 1 1 calc R U . . .
H19H H 0.283848 0.716108 0.434881 0.081 Uiso 1 1 calc R U . . .
H19I H 0.159392 0.715695 0.442981 0.081 Uiso 1 1 calc R U . . .
C9C C 0.6403(2) 0.75248(13) 0.38689(14) 0.0312(6) Uani 1 1 d . . . . .
H9C H 0.699750 0.732522 0.406984 0.037 Uiso 1 1 calc R U . . .
C28B C 0.9360(3) 0.58815(16) 0.12376(17) 0.0403(8) Uani 1 1 d . . . . .
H28J H 0.869990 0.616638 0.113813 0.061 Uiso 1 1 calc R U . . .
H28K H 0.990758 0.615874 0.115524 0.061 Uiso 1 1 calc R U . . .
H28L H 0.922263 0.558801 0.171071 0.061 Uiso 1 1 calc R U . . .
C4C C 0.3337(2) 0.79825(16) 0.27761(14) 0.0417(8) Uani 1 1 d . . . . .
H4C H 0.277514 0.816583 0.254401 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7255(2) 0.74060(15) 0.20176(15) 0.0390(7) Uani 1 1 d . . . . .
H8 H 0.784839 0.728453 0.222078 0.047 Uiso 1 1 calc R U . . .
C27C C 0.9856(2) 0.62246(13) 0.51275(14) 0.0289(6) Uani 1 1 d . . . . .
H27C H 1.033407 0.652667 0.474153 0.035 Uiso 1 1 calc R U . . .
C20A C 0.0798(3) 0.80708(19) 0.4970(2) 0.0541(7) Uani 1 1 d . . . . .
H20J H 0.033571 0.795731 0.476361 0.081 Uiso 1 1 calc R U . . .
H20K H 0.065746 0.854823 0.489361 0.081 Uiso 1 1 calc R U . . .
H20L H 0.065034 0.782051 0.545596 0.081 Uiso 1 1 calc R U . . .
C19C C 0.1216(4) 0.6077(2) 0.2238(3) 0.0794(15) Uani 1 1 d . . . . .
H19J H 0.104193 0.642643 0.243583 0.119 Uiso 1 1 calc R U . . .
H19K H 0.059552 0.605030 0.209471 0.119 Uiso 1 1 calc R U . . .
H19L H 0.181954 0.618201 0.184738 0.119 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 N1 2.0780(19) . ?
Zn1 N2 2.092(2) . ?
Zn1 Cl2 2.1929(7) . ?
Zn1 Cl1 2.2072(7) . ?
Zn1A N1A 2.083(2) . ?
Zn1A N2A 2.097(2) . ?
Zn1A Cl2A 2.1930(7) . ?
Zn1A Cl1A 2.2196(7) . ?
Zn1B N2B 2.078(2) . ?
Zn1B N1B 2.115(2) . ?
Zn1B Cl1B 2.1893(7) . ?
Zn1B Cl2B 2.2140(7) . ?
Zn1C N2C 2.079(2) . ?
Zn1C N1C 2.095(2) . ?
Zn1C Cl2C 2.1863(7) . ?
Zn1C Cl1C 2.2207(8) . ?
Cl5 C31 1.741(4) . ?
Cl6 C31 1.726(3) . ?
N1B C1B 1.284(3) . ?
N1B C12B 1.418(3) . ?
N2B C11B 1.276(3) . ?
N2B C21B 1.436(3) . ?
N2 C11 1.282(3) . ?
N2 C21 1.425(3) . ?
N1 C1 1.283(3) . ?
N1 C12 1.423(3) . ?
N2A C11A 1.277(3) . ?
N2A C21A 1.432(3) . ?
N1A C1A 1.277(3) . ?
N1A C12A 1.432(3) . ?
N2C C11C 1.282(3) . ?
N2C C21C 1.438(3) . ?
N1C C1C 1.282(3) . ?
N1C C12C 1.427(3) . ?
C1B C2B 1.474(3) . ?
C1B C11B 1.514(3) . ?
C11 C10 1.473(3) . ?
C11 C1 1.511(3) . ?
C11B C10B 1.467(3) . ?
C15B C16B 1.395(4) . ?
C15B C14B 1.402(3) . ?
C15B C18B 1.522(3) . ?
C21B C22B 1.379(3) . ?
C21B C26B 1.387(3) . ?
C22 C23 1.389(4) . ?
C22 C21 1.395(3) . ?
C22 H22 0.9500 . ?
C12 C17 1.388(4) . ?
C12 C13 1.393(4) . ?
C17B C16B 1.383(3) . ?
C17B C12B 1.398(3) . ?
C17B H17B 0.9500 . ?
C6E C6B 1.407(4) . ?
C6E C10B 1.414(4) . ?
C6E C2B 1.419(4) . ?
C6F C6H 1.402(4) . ?
C6F C10A 1.412(4) . ?
C6F C2A 1.425(4) . ?
C2B C3B 1.378(4) . ?
C21 C26 1.382(4) . ?
C6A C2 1.412(4) . ?
C6A C6 1.411(3) . ?
C6A C10 1.421(4) . ?
C6B C5B 1.419(4) . ?
C6B C7B 1.424(4) . ?
C22B C23B 1.388(4) . ?
C22B H22B 0.9500 . ?
C16B H16B 0.9500 . ?
C3B C4B 1.407(4) . ?
C3B H3B 0.9500 . ?
C24 C23 1.390(4) . ?
C24 C25 1.394(4) . ?
C24 C27 1.516(4) . ?
C23B C24B 1.391(4) . ?
C23B H23B 0.9500 . ?
C12C C13C 1.384(4) . ?
C12C C17C 1.388(3) . ?
C13B C14B 1.387(3) . ?
C13B C12B 1.390(3) . ?
C13B H13B 0.9500 . ?
C11A C10A 1.469(3) . ?
C11A C1A 1.513(4) . ?
C17C C16C 1.390(4) . ?
C17C H17C 0.9500 . ?
C10C C9C 1.370(4) . ?
C10C C6G 1.415(4) . ?
C10C C11C 1.470(3) . ?
C10A C9A 1.381(4) . ?
C6G C6C 1.406(4) . ?
C6G C2C 1.414(4) . ?
C24C C23C 1.391(4) . ?
C24C C25C 1.393(4) . ?
C24C C27C 1.517(4) . ?
C1C C2C 1.470(3) . ?
C1C C11C 1.514(4) . ?
C21A C26A 1.378(4) . ?
C21A C22A 1.384(4) . ?
C6 C5 1.417(4) . ?
C6 C7 1.416(5) . ?
C21C C26C 1.381(4) . ?
C21C C22C 1.384(4) . ?
C17A C12A 1.371(3) . ?
C17A C16A 1.392(4) . ?
C17A H17A 0.9500 . ?
C23A C22A 1.387(4) . ?
C23A C25E 1.400(4) . ?
C23A H23A 0.9500 . ?
C6H C5A 1.414(4) . ?
C6H C7A 1.420(4) . ?
C12A C13A 1.380(4) . ?
C3 C2 1.389(4) . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C16A C15A 1.385(4) . ?
C16A H16A 0.9500 . ?
C9B C10B 1.370(3) . ?
C9B C8B 1.413(4) . ?
C9B H9B 0.9500 . ?
C5B C4B 1.379(4) . ?
C5B H5B 0.9500 . ?
C2C C3C 1.373(4) . ?
C23 H23 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C23C C22C 1.387(4) . ?
C23C H23C 0.9500 . ?
C8B C7B 1.368(4) . ?
C8B H8B 0.9500 . ?
C22A H22A 0.9500 . ?
C26C C25C 1.393(4) . ?
C26C H26C 0.9500 . ?
C5 C4 1.354(5) . ?
C5 H5 0.9500 . ?
C5A C4A 1.367(4) . ?
C5A H5A 0.9500 . ?
C9 C10 1.375(4) . ?
C9 C8 1.420(4) . ?
C9 H9 0.9500 . ?
C7A C8A 1.380(4) . ?
C7A H7A 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C8A C9A 1.413(4) . ?
C8A H8A 0.9500 . ?
C3A C2A 1.370(4) . ?
C3A C4A 1.418(4) . ?
C3A H3A 0.9500 . ?
C4 H4 0.9500 . ?
C18B C20B 1.499(5) . ?
C18B C19B 1.508(4) . ?
C18B H18B 1.0000 . ?
C7B H7B 0.9500 . ?
C22C H22C 0.9500 . ?
C13C C14C 1.385(4) . ?
C13C H13C 0.9500 . ?
C27 C29 1.523(4) . ?
C27 C28 1.526(4) . ?
C27 H27 1.0000 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C14C C15C 1.396(4) . ?
C14C H14C 0.9500 . ?
C29B C27B 1.517(4) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C16C C15C 1.393(4) . ?
C16C H16C 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C18 1.525(4) . ?
C13A C14A 1.384(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(4) . ?
C14A H14A 0.9500 . ?
C8C C7C 1.363(5) . ?
C8C C9C 1.418(4) . ?
C8C H8C 0.9500 . ?
C27A C29A 1.514(5) . ?
C27A C25E 1.512(4) . ?
C27A C28A 1.523(5) . ?
C27A H27A 1.0000 . ?
C5C C4C 1.360(5) . ?
C5C C6C 1.406(4) . ?
C5C H5C 0.9500 . ?
C7C C6C 1.422(5) . ?
C7C H7C 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C29C C27C 1.522(4) . ?
C29C H29D 0.9800 . ?
C29C H29E 0.9800 . ?
C29C H29F 0.9800 . ?
C25A C26A 1.388(4) . ?
C25A C25E 1.391(4) . ?
C25A H25A 0.9500 . ?
C28C C27C 1.513(4) . ?
C28C H28A 0.9800 . ?
C28C H28B 0.9800 . ?
C28C H28C 0.9800 . ?
C18C C20C 1.513(5) . ?
C18C C15C 1.518(4) . ?
C18C C19C 1.535(5) . ?
C18C H18C 1.0000 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C29 H29G 0.9800 . ?
C29 H29H 0.9800 . ?
C29 H29I 0.9800 . ?
C29A H29J 0.9800 . ?
C29A H29K 0.9800 . ?
C29A H29L 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C18 C19 1.504(5) . ?
C18 C20 1.542(5) . ?
C18 H18 1.0000 . ?
C20C H20A 0.9800 . ?
C20C H20B 0.9800 . ?
C20C H20C 0.9800 . ?
C18A C20A 1.426(5) . ?
C18A C19A 1.521(4) . ?
C18A C15A 1.523(4) . ?
C18A H18A 1.0000 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C1 C2 1.469(3) . ?
C1A C2A 1.464(4) . ?
C24B C25B 1.386(3) . ?
C24B C27B 1.523(3) . ?
C14B H14B 0.9500 . ?
C25B C26B 1.384(3) . ?
C25B H25B 0.9500 . ?
C25C H25C 0.9500 . ?
C4B H4B 0.9500 . ?
C26 H26 0.9500 . ?
C9A H9A 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.542(3) . ?
C27B H27B 1.0000 . ?
C17 H17 0.9500 . ?
C3C C4C 1.415(4) . ?
C3C H3C 0.9500 . ?
C4A H4A 0.9500 . ?
C26A H26A 0.9500 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C9C H9C 0.9500 . ?
C28B H28J 0.9800 . ?
C28B H28K 0.9800 . ?
C28B H28L 0.9800 . ?
C4C H4C 0.9500 . ?
C8 H8 0.9500 . ?
C27C H27C 1.0000 . ?
C20A H20J 0.9800 . ?
C20A H20K 0.9800 . ?
C20A H20L 0.9800 . ?
C19C H19J 0.9800 . ?
C19C H19K 0.9800 . ?
C19C H19L 0.9800 . ?

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
N1 Zn1 N2 80.71(8) . . ?
N1 Zn1 Cl2 116.86(6) . . ?
N2 Zn1 Cl2 113.37(6) . . ?
N1 Zn1 Cl1 108.95(6) . . ?
N2 Zn1 Cl1 110.01(6) . . ?
Cl2 Zn1 Cl1 120.19(3) . . ?
N1A Zn1A N2A 81.02(8) . . ?
N1A Zn1A Cl2A 111.05(6) . . ?
N2A Zn1A Cl2A 121.86(6) . . ?
N1A Zn1A Cl1A 110.96(6) . . ?
N2A Zn1A Cl1A 104.59(6) . . ?
Cl2A Zn1A Cl1A 120.55(3) . . ?
N2B Zn1B N1B 80.90(8) . . ?
N2B Zn1B Cl1B 118.30(6) . . ?
N1B Zn1B Cl1B 116.61(6) . . ?
N2B Zn1B Cl2B 109.49(6) . . ?
N1B Zn1B Cl2B 108.36(5) . . ?
Cl1B Zn1B Cl2B 117.46(3) . . ?
N2C Zn1C N1C 81.03(8) . . ?
N2C Zn1C Cl2C 121.48(6) . . ?
N1C Zn1C Cl2C 113.60(7) . . ?
N2C Zn1C Cl1C 104.89(6) . . ?
N1C Zn1C Cl1C 108.07(6) . . ?
Cl2C Zn1C Cl1C 120.61(3) . . ?
C1B N1B C12B 122.8(2) . . ?
C1B N1B Zn1B 110.77(16) . . ?
C12B N1B Zn1B 126.35(15) . . ?
C11B N2B C21B 119.6(2) . . ?
C11B N2B Zn1B 111.42(16) . . ?
C21B N2B Zn1B 128.91(16) . . ?
C11 N2 C21 122.6(2) . . ?
C11 N2 Zn1 111.69(16) . . ?
C21 N2 Zn1 125.66(15) . . ?
C1 N1 C12 120.5(2) . . ?
C1 N1 Zn1 112.16(16) . . ?
C12 N1 Zn1 127.23(16) . . ?
C11A N2A C21A 120.6(2) . . ?
C11A N2A Zn1A 111.28(17) . . ?
C21A N2A Zn1A 127.71(17) . . ?
C1A N1A C12A 120.8(2) . . ?
C1A N1A Zn1A 111.40(17) . . ?
C12A N1A Zn1A 127.80(16) . . ?
C11C N2C C21C 118.8(2) . . ?
C11C N2C Zn1C 111.43(17) . . ?
C21C N2C Zn1C 129.40(15) . . ?
C1C N1C C12C 120.3(2) . . ?
C1C N1C Zn1C 110.98(18) . . ?
C12C N1C Zn1C 128.72(17) . . ?
N1B C1B C2B 136.3(2) . . ?
N1B C1B C11B 117.3(2) . . ?
C2B C1B C11B 106.4(2) . . ?
N2 C11 C10 134.6(2) . . ?
N2 C11 C1 117.6(2) . . ?
C10 C11 C1 107.5(2) . . ?
N2B C11B C10B 133.1(2) . . ?
N2B C11B C1B 118.9(2) . . ?
C10B C11B C1B 107.9(2) . . ?
C16B C15B C14B 117.5(2) . . ?
C16B C15B C18B 120.2(2) . . ?
C14B C15B C18B 122.1(2) . . ?
C22B C21B C26B 120.4(2) . . ?
C22B C21B N2B 119.3(2) . . ?
C26B C21B N2B 120.3(2) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C17 C12 C13 120.9(3) . . ?
C17 C12 N1 118.8(2) . . ?
C13 C12 N1 120.3(2) . . ?
C16B C17B C12B 119.8(2) . . ?
C16B C17B H17B 120.1 . . ?
C12B C17B H17B 120.1 . . ?
C6B C6E C10B 122.3(3) . . ?
C6B C6E C2B 123.2(3) . . ?
C10B C6E C2B 114.5(2) . . ?
C6H C6F C10A 123.4(3) . . ?
C6H C6F C2A 122.2(3) . . ?
C10A C6F C2A 114.4(2) . . ?
C3B C2B C6E 118.3(2) . . ?
C3B C2B C1B 135.7(2) . . ?
C6E C2B C1B 105.8(2) . . ?
C26 C21 C22 120.4(2) . . ?
C26 C21 N2 121.4(2) . . ?
C22 C21 N2 118.1(2) . . ?
C2 C6A C6 122.5(3) . . ?
C2 C6A C10 114.6(2) . . ?
C6 C6A C10 122.8(3) . . ?
C6E C6B C5B 116.8(3) . . ?
C6E C6B C7B 116.4(3) . . ?
C5B C6B C7B 126.8(3) . . ?
C21B C22B C23B 119.3(2) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C17B C16B C15B 121.4(2) . . ?
C17B C16B H16B 119.3 . . ?
C15B C16B H16B 119.3 . . ?
C2B C3B C4B 119.4(3) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 C27 120.2(2) . . ?
C25 C24 C27 121.7(3) . . ?
C22B C23B C24B 121.9(2) . . ?
C22B C23B H23B 119.0 . . ?
C24B C23B H23B 119.0 . . ?
C13C C12C C17C 120.5(2) . . ?
C13C C12C N1C 120.2(2) . . ?
C17C C12C N1C 119.2(2) . . ?
C14B C13B C12B 119.5(2) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
N2A C11A C10A 135.1(2) . . ?
N2A C11A C1A 117.8(2) . . ?
C10A C11A C1A 107.0(2) . . ?
C12C C17C C16C 119.5(2) . . ?
C12C C17C H17C 120.2 . . ?
C16C C17C H17C 120.2 . . ?
C9C C10C C6G 120.1(2) . . ?
C9C C10C C11C 134.7(3) . . ?
C6G C10C C11C 105.2(2) . . ?
C9A C10A C6F 119.3(2) . . ?
C9A C10A C11A 134.9(3) . . ?
C6F C10A C11A 105.8(2) . . ?
C6C C6G C10C 122.6(3) . . ?
C6C C6G C2C 122.7(3) . . ?
C10C C6G C2C 114.7(2) . . ?
C23C C24C C25C 117.6(3) . . ?
C23C C24C C27C 119.8(2) . . ?
C25C C24C C27C 122.6(2) . . ?
N1C C1C C2C 135.5(3) . . ?
N1C C1C C11C 117.8(2) . . ?
C2C C1C C11C 106.7(2) . . ?
C26A C21A C22A 120.4(2) . . ?
C26A C21A N2A 118.9(2) . . ?
C22A C21A N2A 120.7(2) . . ?
C6A C6 C5 116.2(3) . . ?
C6A C6 C7 116.5(3) . . ?
C5 C6 C7 127.2(3) . . ?
C26C C21C C22C 120.5(2) . . ?
C26C C21C N2C 119.3(2) . . ?
C22C C21C N2C 120.2(2) . . ?
C12A C17A C16A 120.0(2) . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C22A C23A C25E 121.1(2) . . ?
C22A C23A H23A 119.4 . . ?
C25E C23A H23A 119.4 . . ?
C6F C6H C5A 116.9(3) . . ?
C6F C6H C7A 116.0(3) . . ?
C5A C6H C7A 127.0(3) . . ?
C17A C12A C13A 120.3(2) . . ?
C17A C12A N1A 119.6(2) . . ?
C13A C12A N1A 120.1(2) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C15A C16A C17A 121.2(2) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C10B C9B C8B 118.3(3) . . ?
C10B C9B H9B 120.9 . . ?
C8B C9B H9B 120.9 . . ?
C4B C5B C6B 119.8(3) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C3C C2C C6G 119.2(3) . . ?
C3C C2C C1C 135.0(3) . . ?
C6G C2C C1C 105.8(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C22C C23C C24C 121.7(3) . . ?
C22C C23C H23C 119.2 . . ?
C24C C23C H23C 119.2 . . ?
C7B C8B C9B 122.4(3) . . ?
C7B C8B H8B 118.8 . . ?
C9B C8B H8B 118.8 . . ?
C21A C22A C23A 119.7(2) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C21C C26C C25C 119.2(2) . . ?
C21C C26C H26C 120.4 . . ?
C25C C26C H26C 120.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C4A C5A C6H 120.8(3) . . ?
C4A C5A H5A 119.6 . . ?
C6H C5A H5A 119.6 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C8A C7A C6H 120.7(3) . . ?
C8A C7A H7A 119.7 . . ?
C6H C7A H7A 119.7 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C7A C8A C9A 122.3(3) . . ?
C7A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C2A C3A C4A 118.6(3) . . ?
C2A C3A H3A 120.7 . . ?
C4A C3A H3A 120.7 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C20B C18B C19B 110.9(3) . . ?
C20B C18B C15B 108.7(3) . . ?
C19B C18B C15B 114.5(2) . . ?
C20B C18B H18B 107.5 . . ?
C19B C18B H18B 107.5 . . ?
C15B C18B H18B 107.5 . . ?
C8B C7B C6B 120.6(3) . . ?
C8B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C23C C22C C21C 119.4(3) . . ?
C23C C22C H22C 120.3 . . ?
C21C C22C H22C 120.3 . . ?
C12C C13C C14C 119.2(3) . . ?
C12C C13C H13C 120.4 . . ?
C14C C13C H13C 120.4 . . ?
C24 C27 C29 113.3(3) . . ?
C24 C27 C28 109.4(2) . . ?
C29 C27 C28 111.5(3) . . ?
C24 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C13C C14C C15C 121.6(3) . . ?
C13C C14C H14C 119.2 . . ?
C15C C14C H14C 119.2 . . ?
C27B C29B H29A 109.5 . . ?
C27B C29B H29B 109.5 . . ?
H29A C29B H29B 109.5 . . ?
C27B C29B H29C 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C17C C16C C15C 121.0(3) . . ?
C17C C16C H16C 119.5 . . ?
C15C C16C H16C 119.5 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 C18 120.5(3) . . ?
C16 C15 C18 120.7(3) . . ?
C12A C13A C14A 119.3(2) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C13A C14A C15A 121.8(3) . . ?
C13A C14A H14A 119.1 . . ?
C15A C14A H14A 119.1 . . ?
C7C C8C C9C 122.4(3) . . ?
C7C C8C H8C 118.8 . . ?
C9C C8C H8C 118.8 . . ?
C29A C27A C25E 112.6(3) . . ?
C29A C27A C28A 109.1(3) . . ?
C25E C27A C28A 110.6(2) . . ?
C29A C27A H27A 108.2 . . ?
C25E C27A H27A 108.2 . . ?
C28A C27A H27A 108.2 . . ?
C4C C5C C6C 120.6(3) . . ?
C4C C5C H5C 119.7 . . ?
C6C C5C H5C 119.7 . . ?
C8C C7C C6C 121.2(3) . . ?
C8C C7C H7C 119.4 . . ?
C6C C7C H7C 119.4 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C5C C6C C6G 116.6(3) . . ?
C5C C6C C7C 127.6(3) . . ?
C6G C6C C7C 115.8(3) . . ?
C27C C29C H29D 109.5 . . ?
C27C C29C H29E 109.5 . . ?
H29D C29C H29E 109.5 . . ?
C27C C29C H29F 109.5 . . ?
H29D C29C H29F 109.5 . . ?
H29E C29C H29F 109.5 . . ?
C26A C25A C25E 121.7(3) . . ?
C26A C25A H25A 119.2 . . ?
C25E C25A H25A 119.2 . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
H28A C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
C20C C18C C15C 113.7(3) . . ?
C20C C18C C19C 111.0(3) . . ?
C15C C18C C19C 109.2(3) . . ?
C20C C18C H18C 107.5 . . ?
C15C C18C H18C 107.5 . . ?
C19C C18C H18C 107.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
H28D C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
H28G C28A H28H 109.5 . . ?
C27A C28A H28I 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C27 C29 H29G 109.5 . . ?
C27 C29 H29H 109.5 . . ?
H29G C29 H29H 109.5 . . ?
C27 C29 H29I 109.5 . . ?
H29G C29 H29I 109.5 . . ?
H29H C29 H29I 109.5 . . ?
C27A C29A H29J 109.5 . . ?
C27A C29A H29K 109.5 . . ?
H29J C29A H29K 109.5 . . ?
C27A C29A H29L 109.5 . . ?
H29J C29A H29L 109.5 . . ?
H29K C29A H29L 109.5 . . ?
C18B C19B H19A 109.5 . . ?
C18B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C18B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C19 C18 C15 112.5(3) . . ?
C19 C18 C20 111.5(3) . . ?
C15 C18 C20 110.4(3) . . ?
C19 C18 H18 107.4 . . ?
C15 C18 H18 107.4 . . ?
C20 C18 H18 107.4 . . ?
C18C C20C H20A 109.5 . . ?
C18C C20C H20B 109.5 . . ?
H20A C20C H20B 109.5 . . ?
C18C C20C H20C 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
C20A C18A C19A 113.2(3) . . ?
C20A C18A C15A 116.2(3) . . ?
C19A C18A C15A 113.6(3) . . ?
C20A C18A H18A 104.0 . . ?
C19A C18A H18A 104.0 . . ?
C15A C18A H18A 104.0 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C18 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
Cl6 C31 Cl5 112.9(2) . . ?
Cl6 C31 H31A 109.0 . . ?
Cl5 C31 H31A 109.0 . . ?
Cl6 C31 H31B 109.0 . . ?
Cl5 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18B C20B H20G 109.5 . . ?
C18B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C18B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C9B C10B C6E 120.0(2) . . ?
C9B C10B C11B 134.6(2) . . ?
C6E C10B C11B 105.3(2) . . ?
N1 C1 C2 135.1(2) . . ?
N1 C1 C11 117.6(2) . . ?
C2 C1 C11 107.0(2) . . ?
N1A C1A C2A 133.9(2) . . ?
N1A C1A C11A 118.4(2) . . ?
C2A C1A C11A 107.6(2) . . ?
C3 C2 C6A 119.3(2) . . ?
C3 C2 C1 134.6(3) . . ?
C6A C2 C1 105.8(2) . . ?
C3A C2A C6F 119.5(2) . . ?
C3A C2A C1A 135.2(3) . . ?
C6F C2A C1A 105.3(2) . . ?
C25B C24B C23B 117.0(2) . . ?
C25B C24B C27B 122.9(2) . . ?
C23B C24B C27B 120.0(2) . . ?
C13B C14B C15B 121.6(2) . . ?
C13B C14B H14B 119.2 . . ?
C15B C14B H14B 119.2 . . ?
C13B C12B C17B 119.6(2) . . ?
C13B C12B N1B 121.9(2) . . ?
C17B C12B N1B 118.5(2) . . ?
C9 C10 C6A 119.3(2) . . ?
C9 C10 C11 135.3(2) . . ?
C6A C10 C11 105.1(2) . . ?
N2C C11C C10C 134.5(2) . . ?
N2C C11C C1C 117.9(2) . . ?
C10C C11C C1C 107.6(2) . . ?
C16A C15A C14A 117.3(2) . . ?
C16A C15A C18A 122.9(2) . . ?
C14A C15A C18A 119.8(3) . . ?
C26B C25B C24B 122.4(2) . . ?
C26B C25B H25B 118.8 . . ?
C24B C25B H25B 118.8 . . ?
C26C C25C C24C 121.6(3) . . ?
C26C C25C H25C 119.2 . . ?
C24C C25C H25C 119.2 . . ?
C25A C25E C23A 117.6(2) . . ?
C25A C25E C27A 122.4(3) . . ?
C23A C25E C27A 120.0(2) . . ?
C5B C4B C3B 122.5(3) . . ?
C5B C4B H4B 118.7 . . ?
C3B C4B H4B 118.7 . . ?
C21 C26 C25 119.6(2) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C16C C15C C14C 118.0(3) . . ?
C16C C15C C18C 122.5(3) . . ?
C14C C15C C18C 119.4(3) . . ?
C10A C9A C8A 118.3(3) . . ?
C10A C9A H9A 120.9 . . ?
C8A C9A H9A 120.9 . . ?
C25B C26B C21B 119.0(2) . . ?
C25B C26B H26B 120.5 . . ?
C21B C26B H26B 120.5 . . ?
C29B C27B C24B 114.4(2) . . ?
C29B C27B C28B 110.8(2) . . ?
C24B C27B C28B 111.5(2) . . ?
C29B C27B H27B 106.5 . . ?
C24B C27B H27B 106.5 . . ?
C28B C27B H27B 106.5 . . ?
C12 C17 C16 118.2(3) . . ?
C12 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C2C C3C C4C 118.1(3) . . ?
C2C C3C H3C 120.9 . . ?
C4C C3C H3C 120.9 . . ?
C5A C4A C3A 122.1(3) . . ?
C5A C4A H4A 119.0 . . ?
C3A C4A H4A 119.0 . . ?
C21A C26A C25A 119.4(2) . . ?
C21A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C18A C19A H19G 109.5 . . ?
C18A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C18A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C10C C9C C8C 117.8(3) . . ?
C10C C9C H9C 121.1 . . ?
C8C C9C H9C 121.1 . . ?
C27B C28B H28J 109.5 . . ?
C27B C28B H28K 109.5 . . ?
H28J C28B H28K 109.5 . . ?
C27B C28B H28L 109.5 . . ?
H28J C28B H28L 109.5 . . ?
H28K C28B H28L 109.5 . . ?
C5C C4C C3C 122.8(3) . . ?
C5C C4C H4C 118.6 . . ?
C3C C4C H4C 118.6 . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C28C C27C C24C 113.8(2) . . ?
C28C C27C C29C 110.3(3) . . ?
C24C C27C C29C 111.1(2) . . ?
C28C C27C H27C 107.1 . . ?
C24C C27C H27C 107.1 . . ?
C29C C27C H27C 107.1 . . ?
C18A C20A H20J 109.5 . . ?
C18A C20A H20K 109.5 . . ?
H20J C20A H20K 109.5 . . ?
C18A C20A H20L 109.5 . . ?
H20J C20A H20L 109.5 . . ?
H20K C20A H20L 109.5 . . ?
C18C C19C H19J 109.5 . . ?
C18C C19C H19K 109.5 . . ?
H19J C19C H19K 109.5 . . ?
C18C C19C H19L 109.5 . . ?
H19J C19C H19L 109.5 . . ?
H19K C19C H19L 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
C12B N1B C1B C2B 6.5(4) . . . . ?
Zn1B N1B C1B C2B -169.9(2) . . . . ?
C12B N1B C1B C11B -176.64(19) . . . . ?
Zn1B N1B C1B C11B 7.0(2) . . . . ?
C21 N2 C11 C10 8.4(4) . . . . ?
Zn1 N2 C11 C10 -169.2(2) . . . . ?
C21 N2 C11 C1 -178.3(2) . . . . ?
Zn1 N2 C11 C1 4.1(3) . . . . ?
C21B N2B C11B C10B -4.8(4) . . . . ?
Zn1B N2B C11B C10B 173.0(2) . . . . ?
C21B N2B C11B C1B 177.1(2) . . . . ?
Zn1B N2B C11B C1B -5.1(3) . . . . ?
N1B C1B C11B N2B -1.4(3) . . . . ?
C2B C1B C11B N2B 176.3(2) . . . . ?
N1B C1B C11B C10B -180.0(2) . . . . ?
C2B C1B C11B C10B -2.2(2) . . . . ?
C11B N2B C21B C22B -87.0(3) . . . . ?
Zn1B N2B C21B C22B 95.6(3) . . . . ?
C11B N2B C21B C26B 93.6(3) . . . . ?
Zn1B N2B C21B C26B -83.7(3) . . . . ?
C1 N1 C12 C17 119.5(3) . . . . ?
Zn1 N1 C12 C17 -56.0(3) . . . . ?
C1 N1 C12 C13 -62.2(3) . . . . ?
Zn1 N1 C12 C13 122.4(2) . . . . ?
C6B C6E C2B C3B -2.1(4) . . . . ?
C10B C6E C2B C3B 176.0(2) . . . . ?
C6B C6E C2B C1B -177.7(2) . . . . ?
C10B C6E C2B C1B 0.4(3) . . . . ?
N1B C1B C2B C3B 3.8(5) . . . . ?
C11B C1B C2B C3B -173.3(3) . . . . ?
N1B C1B C2B C6E 178.2(3) . . . . ?
C11B C1B C2B C6E 1.1(2) . . . . ?
C23 C22 C21 C26 -4.2(4) . . . . ?
C23 C22 C21 N2 177.8(2) . . . . ?
C11 N2 C21 C26 56.3(4) . . . . ?
Zn1 N2 C21 C26 -126.4(2) . . . . ?
C11 N2 C21 C22 -125.6(3) . . . . ?
Zn1 N2 C21 C22 51.6(3) . . . . ?
C10B C6E C6B C5B -177.3(2) . . . . ?
C2B C6E C6B C5B 0.6(4) . . . . ?
C10B C6E C6B C7B 1.8(4) . . . . ?
C2B C6E C6B C7B 179.8(2) . . . . ?
C26B C21B C22B C23B -0.8(4) . . . . ?
N2B C21B C22B C23B 179.8(2) . . . . ?
C12B C17B C16B C15B 1.8(4) . . . . ?
C14B C15B C16B C17B 4.7(4) . . . . ?
C18B C15B C16B C17B -171.6(2) . . . . ?
C6E C2B C3B C4B 2.3(4) . . . . ?
C1B C2B C3B C4B 176.2(3) . . . . ?
C21B C22B C23B C24B 0.0(4) . . . . ?
C1C N1C C12C C13C -59.7(3) . . . . ?
Zn1C N1C C12C C13C 118.9(2) . . . . ?
C1C N1C C12C C17C 122.0(3) . . . . ?
Zn1C N1C C12C C17C -59.4(3) . . . . ?
C21A N2A C11A C10A -1.0(4) . . . . ?
Zn1A N2A C11A C10A 172.0(2) . . . . ?
C21A N2A C11A C1A -175.7(2) . . . . ?
Zn1A N2A C11A C1A -2.7(3) . . . . ?
C13C C12C C17C C16C 4.5(4) . . . . ?
N1C C12C C17C C16C -177.3(2) . . . . ?
C6H C6F C10A C9A -0.3(4) . . . . ?
C2A C6F C10A C9A -177.3(2) . . . . ?
C6H C6F C10A C11A 177.5(2) . . . . ?
C2A C6F C10A C11A 0.5(3) . . . . ?
N2A C11A C10A C9A 1.8(5) . . . . ?
C1A C11A C10A C9A 176.9(3) . . . . ?
N2A C11A C10A C6F -175.5(3) . . . . ?
C1A C11A C10A C6F -0.4(3) . . . . ?
C9C C10C C6G C6C -1.1(4) . . . . ?
C11C C10C C6G C6C -179.3(2) . . . . ?
C9C C10C C6G C2C 177.8(2) . . . . ?
C11C C10C C6G C2C -0.4(3) . . . . ?
C12C N1C C1C C2C -7.9(4) . . . . ?
Zn1C N1C C1C C2C 173.3(2) . . . . ?
C12C N1C C1C C11C 172.0(2) . . . . ?
Zn1C N1C C1C C11C -6.8(3) . . . . ?
C11A N2A C21A C26A 109.6(3) . . . . ?
Zn1A N2A C21A C26A -62.1(3) . . . . ?
C11A N2A C21A C22A -70.4(3) . . . . ?
Zn1A N2A C21A C22A 117.9(2) . . . . ?
C2 C6A C6 C5 2.1(4) . . . . ?
C10 C6A C6 C5 178.0(2) . . . . ?
C2 C6A C6 C7 -175.8(2) . . . . ?
C10 C6A C6 C7 0.2(4) . . . . ?
C11C N2C C21C C26C 93.9(3) . . . . ?
Zn1C N2C C21C C26C -93.3(3) . . . . ?
C11C N2C C21C C22C -87.1(3) . . . . ?
Zn1C N2C C21C C22C 85.7(3) . . . . ?
C10A C6F C6H C5A -177.1(2) . . . . ?
C2A C6F C6H C5A -0.2(4) . . . . ?
C10A C6F C6H C7A 1.3(4) . . . . ?
C2A C6F C6H C7A 178.1(2) . . . . ?
C16A C17A C12A C13A -1.2(4) . . . . ?
C16A C17A C12A N1A -179.6(2) . . . . ?
C1A N1A C12A C17A -102.5(3) . . . . ?
Zn1A N1A C12A C17A 76.1(3) . . . . ?
C1A N1A C12A C13A 79.2(3) . . . . ?
Zn1A N1A C12A C13A -102.2(3) . . . . ?
C12A C17A C16A C15A 2.2(4) . . . . ?
C6E C6B C5B C4B 0.5(4) . . . . ?
C7B C6B C5B C4B -178.5(3) . . . . ?
C6C C6G C2C C3C 2.6(4) . . . . ?
C10C C6G C2C C3C -176.3(2) . . . . ?
C6C C6G C2C C1C 179.7(2) . . . . ?
C10C C6G C2C C1C 0.8(3) . . . . ?
N1C C1C C2C C3C -4.6(5) . . . . ?
C11C C1C C2C C3C 175.5(3) . . . . ?
N1C C1C C2C C6G 179.0(3) . . . . ?
C11C C1C C2C C6G -0.9(3) . . . . ?
C25 C24 C23 C22 2.1(4) . . . . ?
C27 C24 C23 C22 -175.6(2) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C17 C12 C13 C14 -4.5(4) . . . . ?
N1 C12 C13 C14 177.2(2) . . . . ?
C25C C24C C23C C22C -0.1(4) . . . . ?
C27C C24C C23C C22C 179.3(2) . . . . ?
C10B C9B C8B C7B 0.3(4) . . . . ?
C26A C21A C22A C23A -1.9(4) . . . . ?
N2A C21A C22A C23A 178.2(2) . . . . ?
C25E C23A C22A C21A -1.0(4) . . . . ?
C22C C21C C26C C25C 3.3(4) . . . . ?
N2C C21C C26C C25C -177.7(2) . . . . ?
C6A C6 C5 C4 -3.6(4) . . . . ?
C7 C6 C5 C4 174.0(3) . . . . ?
C6F C6H C5A C4A 0.4(4) . . . . ?
C7A C6H C5A C4A -177.7(3) . . . . ?
C6F C6H C7A C8A -1.4(4) . . . . ?
C5A C6H C7A C8A 176.8(3) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C6H C7A C8A C9A 0.5(4) . . . . ?
C6 C5 C4 C3 2.4(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C16B C15B C18B C20B 85.7(3) . . . . ?
C14B C15B C18B C20B -90.5(3) . . . . ?
C16B C15B C18B C19B -149.8(3) . . . . ?
C14B C15B C18B C19B 34.1(4) . . . . ?
C9B C8B C7B C6B 1.6(4) . . . . ?
C6E C6B C7B C8B -2.6(4) . . . . ?
C5B C6B C7B C8B 176.5(3) . . . . ?
C24C C23C C22C C21C 1.2(4) . . . . ?
C26C C21C C22C C23C -2.8(4) . . . . ?
N2C C21C C22C C23C 178.2(2) . . . . ?
C17C C12C C13C C14C -3.3(4) . . . . ?
N1C C12C C13C C14C 178.4(3) . . . . ?
C23 C24 C27 C29 -133.9(3) . . . . ?
C25 C24 C27 C29 48.5(4) . . . . ?
C23 C24 C27 C28 101.0(3) . . . . ?
C25 C24 C27 C28 -76.5(4) . . . . ?
C23 C24 C25 C26 -3.0(4) . . . . ?
C27 C24 C25 C26 174.6(3) . . . . ?
C12C C13C C14C C15C -0.2(5) . . . . ?
C12C C17C C16C C15C -2.0(4) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C13 C14 C15 C18 -175.0(3) . . . . ?
C17A C12A C13A C14A 0.5(5) . . . . ?
N1A C12A C13A C14A 178.9(3) . . . . ?
C12A C13A C14A C15A -0.8(5) . . . . ?
C9C C8C C7C C6C -1.6(5) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C18 C15 C16 C17 175.8(3) . . . . ?
C6A C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C8 -176.6(3) . . . . ?
C4C C5C C6C C6G -1.0(4) . . . . ?
C4C C5C C6C C7C 176.3(3) . . . . ?
C10C C6G C6C C5C 177.6(3) . . . . ?
C2C C6G C6C C5C -1.2(4) . . . . ?
C10C C6G C6C C7C 0.0(4) . . . . ?
C2C C6G C6C C7C -178.8(2) . . . . ?
C8C C7C C6C C5C -176.0(3) . . . . ?
C8C C7C C6C C6G 1.3(4) . . . . ?
C14 C15 C18 C19 -125.6(4) . . . . ?
C16 C15 C18 C19 57.6(5) . . . . ?
C14 C15 C18 C20 109.1(4) . . . . ?
C16 C15 C18 C20 -67.6(4) . . . . ?
C8B C9B C10B C6E -1.1(4) . . . . ?
C8B C9B C10B C11B -176.1(3) . . . . ?
C6B C6E C10B C9B 0.0(4) . . . . ?
C2B C6E C10B C9B -178.2(2) . . . . ?
C6B C6E C10B C11B 176.3(2) . . . . ?
C2B C6E C10B C11B -1.8(3) . . . . ?
N2B C11B C10B C9B -0.3(5) . . . . ?
C1B C11B C10B C9B 178.0(3) . . . . ?
N2B C11B C10B C6E -175.8(3) . . . . ?
C1B C11B C10B C6E 2.4(2) . . . . ?
C12 N1 C1 C2 -5.8(4) . . . . ?
Zn1 N1 C1 C2 170.3(2) . . . . ?
C12 N1 C1 C11 -179.0(2) . . . . ?
Zn1 N1 C1 C11 -2.9(3) . . . . ?
N2 C11 C1 N1 -0.9(3) . . . . ?
C10 C11 C1 N1 174.1(2) . . . . ?
N2 C11 C1 C2 -175.9(2) . . . . ?
C10 C11 C1 C2 -0.9(3) . . . . ?
C12A N1A C1A C2A 6.5(4) . . . . ?
Zn1A N1A C1A C2A -172.4(2) . . . . ?
C12A N1A C1A C11A -178.8(2) . . . . ?
Zn1A N1A C1A C11A 2.3(3) . . . . ?
N2A C11A C1A N1A 0.3(3) . . . . ?
C10A C11A C1A N1A -175.8(2) . . . . ?
N2A C11A C1A C2A 176.3(2) . . . . ?
C10A C11A C1A C2A 0.2(3) . . . . ?
C4 C3 C2 C6A -2.1(4) . . . . ?
C4 C3 C2 C1 -174.9(3) . . . . ?
C6 C6A C2 C3 0.7(4) . . . . ?
C10 C6A C2 C3 -175.5(2) . . . . ?
C6 C6A C2 C1 175.4(2) . . . . ?
C10 C6A C2 C1 -0.8(3) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
C11 C1 C2 C3 174.5(3) . . . . ?
N1 C1 C2 C6A -172.6(3) . . . . ?
C11 C1 C2 C6A 1.0(3) . . . . ?
C4A C3A C2A C6F 0.2(4) . . . . ?
C4A C3A C2A C1A 176.6(3) . . . . ?
C6H C6F C2A C3A -0.1(4) . . . . ?
C10A C6F C2A C3A 177.0(2) . . . . ?
C6H C6F C2A C1A -177.5(2) . . . . ?
C10A C6F C2A C1A -0.4(3) . . . . ?
N1A C1A C2A C3A -1.6(5) . . . . ?
C11A C1A C2A C3A -176.7(3) . . . . ?
N1A C1A C2A C6F 175.2(3) . . . . ?
C11A C1A C2A C6F 0.1(3) . . . . ?
C22B C23B C24B C25B 0.0(4) . . . . ?
C22B C23B C24B C27B 177.8(2) . . . . ?
C12B C13B C14B C15B 0.2(4) . . . . ?
C16B C15B C14B C13B -5.8(4) . . . . ?
C18B C15B C14B C13B 170.5(3) . . . . ?
C14B C13B C12B C17B 6.5(4) . . . . ?
C14B C13B C12B N1B -175.4(2) . . . . ?
C16B C17B C12B C13B -7.5(4) . . . . ?
C16B C17B C12B N1B 174.4(2) . . . . ?
C1B N1B C12B C13B 46.3(3) . . . . ?
Zn1B N1B C12B C13B -137.9(2) . . . . ?
C1B N1B C12B C17B -135.6(2) . . . . ?
Zn1B N1B C12B C17B 40.2(3) . . . . ?
C8 C9 C10 C6A 0.9(4) . . . . ?
C8 C9 C10 C11 173.8(3) . . . . ?
C2 C6A C10 C9 175.1(2) . . . . ?
C6 C6A C10 C9 -1.1(4) . . . . ?
C2 C6A C10 C11 0.3(3) . . . . ?
C6 C6A C10 C11 -176.0(2) . . . . ?
N2 C11 C10 C9 0.5(5) . . . . ?
C1 C11 C10 C9 -173.2(3) . . . . ?
N2 C11 C10 C6A 174.1(3) . . . . ?
C1 C11 C10 C6A 0.4(3) . . . . ?
C21C N2C C11C C10C -0.1(4) . . . . ?
Zn1C N2C C11C C10C -174.2(2) . . . . ?
C21C N2C C11C C1C -179.4(2) . . . . ?
Zn1C N2C C11C C1C 6.5(3) . . . . ?
C9C C10C C11C N2C 2.6(5) . . . . ?
C6G C10C C11C N2C -179.6(3) . . . . ?
C9C C10C C11C C1C -178.0(3) . . . . ?
C6G C10C C11C C1C -0.2(3) . . . . ?
N1C C1C C11C N2C 0.3(3) . . . . ?
C2C C1C C11C N2C -179.8(2) . . . . ?
N1C C1C C11C C10C -179.2(2) . . . . ?
C2C C1C C11C C10C 0.7(3) . . . . ?
C17A C16A C15A C14A -2.4(4) . . . . ?
C17A C16A C15A C18A 175.8(3) . . . . ?
C13A C14A C15A C16A 1.7(5) . . . . ?
C13A C14A C15A C18A -176.6(3) . . . . ?
C20A C18A C15A C16A 140.0(3) . . . . ?
C19A C18A C15A C16A 6.2(5) . . . . ?
C20A C18A C15A C14A -41.8(5) . . . . ?
C19A C18A C15A C14A -175.6(3) . . . . ?
C23B C24B C25B C26B 0.7(4) . . . . ?
C27B C24B C25B C26B -177.0(2) . . . . ?
C21C C26C C25C C24C -2.2(4) . . . . ?
C23C C24C C25C C26C 0.6(4) . . . . ?
C27C C24C C25C C26C -178.8(2) . . . . ?
C26A C25A C25E C23A -1.0(4) . . . . ?
C26A C25A C25E C27A -179.0(3) . . . . ?
C22A C23A C25E C25A 2.4(4) . . . . ?
C22A C23A C25E C27A -179.5(3) . . . . ?
C29A C27A C25E C25A -35.6(4) . . . . ?
C28A C27A C25E C25A 86.7(4) . . . . ?
C29A C27A C25E C23A 146.5(3) . . . . ?
C28A C27A C25E C23A -91.3(3) . . . . ?
C6B C5B C4B C3B -0.3(4) . . . . ?
C2B C3B C4B C5B -1.2(4) . . . . ?
C22 C21 C26 C25 3.3(4) . . . . ?
N2 C21 C26 C25 -178.8(3) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C17C C16C C15C C14C -1.4(4) . . . . ?
C17C C16C C15C C18C 175.5(3) . . . . ?
C13C C14C C15C C16C 2.6(4) . . . . ?
C13C C14C C15C C18C -174.4(3) . . . . ?
C20C C18C C15C C16C 36.6(4) . . . . ?
C19C C18C C15C C16C -88.0(4) . . . . ?
C20C C18C C15C C14C -146.5(3) . . . . ?
C19C C18C C15C C14C 88.8(4) . . . . ?
C6F C10A C9A C8A -0.7(4) . . . . ?
C11A C10A C9A C8A -177.7(3) . . . . ?
C7A C8A C9A C10A 0.6(4) . . . . ?
C24B C25B C26B C21B -1.4(4) . . . . ?
C22B C21B C26B C25B 1.5(4) . . . . ?
N2B C21B C26B C25B -179.2(2) . . . . ?
C25B C24B C27B C29B -2.0(4) . . . . ?
C23B C24B C27B C29B -179.6(2) . . . . ?
C25B C24B C27B C28B -128.7(3) . . . . ?
C23B C24B C27B C28B 53.7(3) . . . . ?
C13 C12 C17 C16 5.2(4) . . . . ?
N1 C12 C17 C16 -176.5(3) . . . . ?
C15 C16 C17 C12 -2.5(5) . . . . ?
C6G C2C C3C C4C -1.9(4) . . . . ?
C1C C2C C3C C4C -177.9(3) . . . . ?
C6H C5A C4A C3A -0.3(4) . . . . ?
C2A C3A C4A C5A -0.1(4) . . . . ?
C22A C21A C26A C25A 3.2(4) . . . . ?
N2A C21A C26A C25A -176.8(3) . . . . ?
C25E C25A C26A C21A -1.8(5) . . . . ?
C6G C10C C9C C8C 0.8(4) . . . . ?
C11C C10C C9C C8C 178.4(3) . . . . ?
C7C C8C C9C C10C 0.5(4) . . . . ?
C6C C5C C4C C3C 1.7(4) . . . . ?
C2C C3C C4C C5C -0.2(4) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C10 C9 C8 C7 0.2(4) . . . . ?
C23C C24C C27C C28C 141.9(3) . . . . ?
C25C C24C C27C C28C -38.7(4) . . . . ?
C23C C24C C27C C29C -92.9(3) . . . . ?
C25C C24C C27C C29C 86.5(3) . . . . ?

_refine_diff_density_max         2.164
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.114




# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: The unit cell is reasonable large and some low angle 
reflections are probably missing due to the beamstop.
;
####################################################################### 
# 
# 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_2A
_database_code_depnum_ccdc_archive 'CCDC 2150253'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2022-02-05 deposited with the CCDC.	2023-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H28 Cl2 N2 Zn, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Cl4 N2 Zn'
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      110(2)
_chemical_formula_weight         637.74

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.4042(5)
_cell_length_b                   18.2405(7)
_cell_length_c                   14.2572(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.123(2)
_cell_angle_gamma                90
_cell_volume                     2942.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9347
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.221
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42720
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5569
_reflns_number_gt                4851
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0900P)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         5569
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.21915(2) 0.74103(2) 0.56732(2) 0.01512(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38966(5) 0.79793(3) 0.59203(4) 0.02330(15) Uani 1 1 d . . . . .
Cl2 Cl 0.04919(4) 0.79996(3) 0.54413(4) 0.02325(15) Uani 1 1 d . . . . .
Cl3 Cl 0.91043(6) 0.47395(4) 0.87825(5) 0.04188(19) Uani 1 1 d . . . . .
Cl4 Cl 0.73245(7) 0.58766(6) 0.87953(6) 0.0677(3) Uani 1 1 d . . . . .
N1 N 0.23112(14) 0.65586(9) 0.46920(11) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.19026(14) 0.64985(9) 0.65338(11) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.25950(17) 0.66471(10) 0.37431(14) 0.0146(4) Uani 1 1 d . . . . .
C13 C 0.36183(17) 0.63359(10) 0.34435(14) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.44849(18) 0.58795(11) 0.41040(15) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.401213 0.559397 0.452371 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5167(2) 0.53292(14) 0.35777(17) 0.0332(6) Uani 1 1 d . . . . .
H19B H 0.460949 0.502720 0.316522 0.050 Uiso 1 1 calc R U . . .
H19A H 0.564227 0.501420 0.403428 0.050 Uiso 1 1 calc R U . . .
H19C H 0.568720 0.559206 0.319487 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5351(2) 0.63590(13) 0.47424(18) 0.0321(6) Uani 1 1 d . . . . .
H20A H 0.582944 0.664795 0.435224 0.048 Uiso 1 1 calc R U . . .
H20C H 0.586862 0.604618 0.517236 0.048 Uiso 1 1 calc R U . . .
H20B H 0.490838 0.668974 0.511097 0.048 Uiso 1 1 calc R U . . .
C14 C 0.38097(18) 0.64777(11) 0.25146(14) 0.0188(4) Uani 1 1 d . . . . .
H14 H 0.449218 0.627973 0.228837 0.023 Uiso 1 1 calc R U . . .
C15 C 0.30357(18) 0.68989(11) 0.19088(15) 0.0194(4) Uani 1 1 d . . . . .
H15 H 0.318252 0.697483 0.127455 0.023 Uiso 1 1 calc R U . . .
C16 C 0.20493(19) 0.72089(12) 0.22282(15) 0.0213(4) Uani 1 1 d . . . . .
H16 H 0.152009 0.749953 0.181610 0.026 Uiso 1 1 calc R U . . .
C17 C 0.18412(17) 0.70919(11) 0.31505(15) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.118104 0.731607 0.338029 0.022 Uiso 1 1 calc R U . . .
C1 C 0.20105(16) 0.59403(10) 0.50158(13) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.18155(16) 0.51997(10) 0.46245(14) 0.0144(4) Uani 1 1 d . . . . .
C6A C 0.14953(16) 0.47627(11) 0.53696(14) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.14553(16) 0.51441(11) 0.62288(14) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.17749(16) 0.59105(10) 0.60390(14) 0.0143(4) Uani 1 1 d . . . . .
C21 C 0.16886(17) 0.65156(10) 0.75093(14) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.06719(18) 0.68783(11) 0.77040(15) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.015679 0.709522 0.720594 0.022 Uiso 1 1 calc R U . . .
C25 C 0.04153(19) 0.69214(12) 0.86241(16) 0.0219(5) Uani 1 1 d . . . . .
H25 H -0.029671 0.714687 0.875700 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1196(2) 0.66360(12) 0.93505(15) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.103120 0.667604 0.998561 0.027 Uiso 1 1 calc R U . . .
C23 C 0.22247(19) 0.62894(11) 0.91509(15) 0.0205(4) Uani 1 1 d . . . . .
H23 H 0.275910 0.610062 0.965744 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24916(17) 0.62121(11) 0.82275(15) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.36317(18) 0.58556(11) 0.80079(15) 0.0190(4) Uani 1 1 d . . . . .
H27 H 0.344624 0.557724 0.740347 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4149(2) 0.53079(13) 0.87685(16) 0.0279(5) Uani 1 1 d . . . . .
H29C H 0.438811 0.556983 0.936155 0.042 Uiso 1 1 calc R U . . .
H29A H 0.483788 0.506444 0.856093 0.042 Uiso 1 1 calc R U . . .
H29B H 0.354952 0.494040 0.886796 0.042 Uiso 1 1 calc R U . . .
C28 C 0.45333(18) 0.64435(13) 0.78439(16) 0.0241(5) Uani 1 1 d . . . . .
H28A H 0.416643 0.680445 0.738989 0.036 Uiso 1 1 calc R U . . .
H28B H 0.520783 0.621600 0.759282 0.036 Uiso 1 1 calc R U . . .
H28C H 0.480544 0.668809 0.844349 0.036 Uiso 1 1 calc R U . . .
C9 C 0.11561(18) 0.47784(11) 0.70048(15) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.111106 0.502952 0.758301 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0916(2) 0.40180(12) 0.69250(16) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.071022 0.375965 0.745971 0.030 Uiso 1 1 calc R U . . .
C7 C 0.09720(19) 0.36415(12) 0.60916(16) 0.0230(5) Uani 1 1 d . . . . .
H7 H 0.081848 0.312953 0.606634 0.028 Uiso 1 1 calc R U . . .
C6 C 0.12552(17) 0.40083(11) 0.52748(15) 0.0176(4) Uani 1 1 d . . . . .
C5 C 0.13366(18) 0.37020(11) 0.43719(15) 0.0210(5) Uani 1 1 d . . . . .
H5 H 0.118878 0.319386 0.427010 0.025 Uiso 1 1 calc R U . . .
C4 C 0.16276(19) 0.41314(11) 0.36391(15) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.166271 0.391151 0.303916 0.025 Uiso 1 1 calc R U . . .
C3 C 0.18749(18) 0.48866(11) 0.37506(14) 0.0178(4) Uani 1 1 d . . . . .
H3 H 0.207715 0.517216 0.323706 0.021 Uiso 1 1 calc R U . . .
C30 C 0.8521(2) 0.54418(15) 0.94430(18) 0.0358(6) Uani 1 1 d . . . . .
H30B H 0.826659 0.522911 1.002377 0.043 Uiso 1 1 calc R U . . .
H30A H 0.914634 0.580753 0.963534 0.043 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 N1 2.1064(16) . ?
Zn1 N2 2.1167(16) . ?
Zn1 Cl1 2.1938(5) . ?
Zn1 Cl2 2.2051(5) . ?
Cl3 C30 1.768(3) . ?
Cl4 C30 1.741(3) . ?
N1 C1 1.281(2) . ?
N1 C12 1.439(2) . ?
N2 C11 1.282(2) . ?
N2 C21 1.442(2) . ?
C12 C17 1.390(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.525(3) . ?
C18 C19 1.523(3) . ?
C18 C20 1.532(3) . ?
C18 H18 1.0000 . ?
C19 H19B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C1 C2 1.468(3) . ?
C1 C11 1.517(3) . ?
C2 C3 1.380(3) . ?
C2 C6A 1.412(3) . ?
C6A C6 1.406(3) . ?
C6A C10 1.414(3) . ?
C10 C9 1.371(3) . ?
C10 C11 1.478(3) . ?
C21 C26 1.392(3) . ?
C21 C22 1.400(3) . ?
C26 C25 1.381(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.381(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.393(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.395(3) . ?
C23 H23 0.9500 . ?
C22 C27 1.521(3) . ?
C27 C28 1.524(3) . ?
C27 C29 1.537(3) . ?
C27 H27 1.0000 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 C8 1.416(3) . ?
C9 H9 0.9500 . ?
C8 C7 1.381(3) . ?
C8 H8 0.9500 . ?
C7 C6 1.415(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.417(3) . ?
C5 C4 1.379(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.411(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?

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
N1 Zn1 N2 80.39(6) . . ?
N1 Zn1 Cl1 109.05(5) . . ?
N2 Zn1 Cl1 118.50(5) . . ?
N1 Zn1 Cl2 112.84(5) . . ?
N2 Zn1 Cl2 105.83(4) . . ?
Cl1 Zn1 Cl2 122.59(2) . . ?
C1 N1 C12 122.62(17) . . ?
C1 N1 Zn1 111.57(13) . . ?
C12 N1 Zn1 125.62(12) . . ?
C11 N2 C21 121.84(17) . . ?
C11 N2 Zn1 110.71(13) . . ?
C21 N2 Zn1 126.82(12) . . ?
C17 C12 C13 121.57(18) . . ?
C17 C12 N1 116.29(17) . . ?
C13 C12 N1 122.04(17) . . ?
C14 C13 C12 116.50(18) . . ?
C14 C13 C18 121.50(18) . . ?
C12 C13 C18 121.99(17) . . ?
C19 C18 C13 112.76(18) . . ?
C19 C18 C20 109.77(19) . . ?
C13 C18 C20 112.08(17) . . ?
C19 C18 H18 107.3 . . ?
C13 C18 H18 107.3 . . ?
C20 C18 H18 107.3 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C15 C14 C13 122.13(19) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 120.07(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.48(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 120.17(19) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
N1 C1 C2 135.05(18) . . ?
N1 C1 C11 117.73(17) . . ?
C2 C1 C11 107.22(16) . . ?
C3 C2 C6A 119.46(18) . . ?
C3 C2 C1 134.59(18) . . ?
C6A C2 C1 105.95(17) . . ?
C6 C6A C2 123.07(18) . . ?
C6 C6A C10 122.53(18) . . ?
C2 C6A C10 114.39(17) . . ?
C9 C10 C6A 119.85(18) . . ?
C9 C10 C11 134.40(19) . . ?
C6A C10 C11 105.76(16) . . ?
N2 C11 C10 134.78(18) . . ?
N2 C11 C1 118.53(17) . . ?
C10 C11 C1 106.68(16) . . ?
C26 C21 C22 121.82(18) . . ?
C26 C21 N2 116.57(18) . . ?
C22 C21 N2 121.54(17) . . ?
C25 C26 C21 119.74(19) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C24 C25 C26 119.87(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C22 C21 116.79(18) . . ?
C23 C22 C27 121.99(19) . . ?
C21 C22 C27 121.13(18) . . ?
C22 C27 C28 109.95(17) . . ?
C22 C27 C29 113.31(17) . . ?
C28 C27 C29 111.01(18) . . ?
C22 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C27 C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C7 C6 120.85(19) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6A C6 C7 116.44(19) . . ?
C6A C6 C5 116.06(18) . . ?
C7 C6 C5 127.50(19) . . ?
C4 C5 C6 120.90(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 122.18(19) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C2 C3 C4 118.32(19) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
Cl4 C30 Cl3 111.68(15) . . ?
Cl4 C30 H30B 109.3 . . ?
Cl3 C30 H30B 109.3 . . ?
Cl4 C30 H30A 109.3 . . ?
Cl3 C30 H30A 109.3 . . ?
H30B C30 H30A 107.9 . . ?

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
C1 N1 C12 C17 115.2(2) . . . . ?
Zn1 N1 C12 C17 -59.4(2) . . . . ?
C1 N1 C12 C13 -68.4(3) . . . . ?
Zn1 N1 C12 C13 117.02(18) . . . . ?
C17 C12 C13 C14 -2.1(3) . . . . ?
N1 C12 C13 C14 -178.34(17) . . . . ?
C17 C12 C13 C18 176.79(18) . . . . ?
N1 C12 C13 C18 0.6(3) . . . . ?
C14 C13 C18 C19 -27.4(3) . . . . ?
C12 C13 C18 C19 153.7(2) . . . . ?
C14 C13 C18 C20 97.1(2) . . . . ?
C12 C13 C18 C20 -81.8(2) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C18 C13 C14 C15 -179.26(18) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 -2.1(3) . . . . ?
C13 C12 C17 C16 3.4(3) . . . . ?
N1 C12 C17 C16 179.82(18) . . . . ?
C12 N1 C1 C2 -2.5(3) . . . . ?
Zn1 N1 C1 C2 172.76(18) . . . . ?
C12 N1 C1 C11 177.85(15) . . . . ?
Zn1 N1 C1 C11 -6.9(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C11 C1 C2 C3 179.2(2) . . . . ?
N1 C1 C2 C6A 179.9(2) . . . . ?
C11 C1 C2 C6A -0.4(2) . . . . ?
C3 C2 C6A C6 1.5(3) . . . . ?
C1 C2 C6A C6 -178.84(17) . . . . ?
C3 C2 C6A C10 -179.54(17) . . . . ?
C1 C2 C6A C10 0.1(2) . . . . ?
C6 C6A C10 C9 -1.0(3) . . . . ?
C2 C6A C10 C9 -179.95(18) . . . . ?
C6 C6A C10 C11 179.18(17) . . . . ?
C2 C6A C10 C11 0.2(2) . . . . ?
C21 N2 C11 C10 -2.1(3) . . . . ?
Zn1 N2 C11 C10 -173.53(18) . . . . ?
C21 N2 C11 C1 179.62(16) . . . . ?
Zn1 N2 C11 C1 8.2(2) . . . . ?
C9 C10 C11 N2 1.3(4) . . . . ?
C6A C10 C11 N2 -178.9(2) . . . . ?
C9 C10 C11 C1 179.8(2) . . . . ?
C6A C10 C11 C1 -0.47(19) . . . . ?
N1 C1 C11 N2 -1.0(3) . . . . ?
C2 C1 C11 N2 179.29(17) . . . . ?
N1 C1 C11 C10 -179.71(17) . . . . ?
C2 C1 C11 C10 0.54(19) . . . . ?
C11 N2 C21 C26 -107.7(2) . . . . ?
Zn1 N2 C21 C26 62.3(2) . . . . ?
C11 N2 C21 C22 75.2(2) . . . . ?
Zn1 N2 C21 C22 -114.82(18) . . . . ?
C22 C21 C26 C25 -2.4(3) . . . . ?
N2 C21 C26 C25 -179.50(18) . . . . ?
C21 C26 C25 C24 3.1(3) . . . . ?
C26 C25 C24 C23 -1.6(3) . . . . ?
C25 C24 C23 C22 -0.8(3) . . . . ?
C24 C23 C22 C21 1.5(3) . . . . ?
C24 C23 C22 C27 178.04(19) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
N2 C21 C22 C23 177.05(18) . . . . ?
C26 C21 C22 C27 -176.52(18) . . . . ?
N2 C21 C22 C27 0.5(3) . . . . ?
C23 C22 C27 C28 -98.9(2) . . . . ?
C21 C22 C27 C28 77.5(2) . . . . ?
C23 C22 C27 C29 26.0(3) . . . . ?
C21 C22 C27 C29 -157.64(19) . . . . ?
C6A C10 C9 C8 1.2(3) . . . . ?
C11 C10 C9 C8 -179.0(2) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C9 C8 C7 C6 -1.1(3) . . . . ?
C2 C6A C6 C7 178.61(18) . . . . ?
C10 C6A C6 C7 -0.2(3) . . . . ?
C2 C6A C6 C5 -0.8(3) . . . . ?
C10 C6A C6 C5 -179.66(18) . . . . ?
C8 C7 C6 C6A 1.3(3) . . . . ?
C8 C7 C6 C5 -179.4(2) . . . . ?
C6A C6 C5 C4 -0.4(3) . . . . ?
C7 C6 C5 C4 -179.8(2) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C6A C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30A Cl1 0.99 2.91 3.562(3) 124.3 4_676 yes
C30 H30A Cl1 0.99 2.91 3.562(3) 124.3 4_676 yes

_refine_diff_density_max         0.947
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2150252'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2022-02-05 deposited with the CCDC.	2023-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H28 Cl2 N2 Zn, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Cl4 N2 Zn'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      110(2)
_chemical_formula_weight         637.74

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.8872(17)
_cell_length_b                   16.579(3)
_cell_length_c                   33.608(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6623.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4006
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43819
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.1636
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.740
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6155
_reflns_number_gt                3446
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.1775P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0056(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6155
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3049
_refine_ls_wR_factor_gt          0.2804
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001

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 0.45417(10) 0.41755(8) 0.250000 0.0383(4) Uani 1 2 d S T P . .
Zn1A Zn 0.35852(10) 0.250000 0.500000 0.0466(5) Uani 1 2 d S T P . .
Cl1 Cl 0.3076(2) 0.3370(2) 0.250000 0.0483(8) Uani 1 2 d S T P . .
Cl2 Cl 0.4267(3) 0.5488(2) 0.250000 0.0586(9) Uani 1 2 d S T P . .
Cl4 Cl 0.0062(3) 0.6555(2) 0.38316(16) 0.1249(15) Uani 1 1 d . . . . .
Cl3 Cl -0.1691(3) 0.5417(3) 0.40037(15) 0.1341(17) Uani 1 1 d . . . . .
N1A N 0.2220(5) 0.2984(4) 0.46684(17) 0.0362(14) Uani 1 1 d . . . . .
N1 N 0.5803(5) 0.3851(4) 0.29065(17) 0.0369(15) Uani 1 1 d . . . . .
C1A C 0.1295(6) 0.2763(5) 0.4818(2) 0.0335(17) Uani 1 1 d . . . . .
C10 C 0.5515(6) 0.3231(6) 0.3964(2) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.548469 0.275728 0.412297 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5401(6) 0.4665(6) 0.3925(2) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.530764 0.517434 0.404951 0.056 Uiso 1 1 calc R U . . .
C7A C -0.0559(9) 0.250000 0.500000 0.040(3) Uani 1 2 d S T P . .
C5A C -0.2242(6) 0.2909(5) 0.4680(2) 0.044(2) Uani 1 1 d . . . . .
H5A H -0.304060 0.291889 0.466712 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5693(6) 0.3159(5) 0.3548(2) 0.0378(18) Uani 1 1 d . . . . .
C11 C 0.5387(6) 0.3967(6) 0.4141(2) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.528541 0.399454 0.442154 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5701(5) 0.3869(5) 0.3338(2) 0.0359(17) Uani 1 1 d . . . . .
C2A C 0.0111(6) 0.2900(5) 0.4702(2) 0.0386(18) Uani 1 1 d . . . . .
C12A C 0.2552(6) 0.3471(6) 0.3610(2) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.266580 0.319570 0.336529 0.057 Uiso 1 1 calc R U . . .
C4A C -0.1636(6) 0.3284(5) 0.4396(2) 0.046(2) Uani 1 1 d . . . . .
H4A H -0.202555 0.355137 0.418707 0.055 Uiso 1 1 calc R U . . .
C8A C 0.2290(5) 0.3460(5) 0.4308(2) 0.0365(18) Uani 1 1 d . . . . .
C1 C 0.6722(6) 0.3701(5) 0.2721(2) 0.0411(19) Uani 1 1 d . . . . .
C13 C 0.5558(6) 0.4605(5) 0.3514(2) 0.0428(19) Uani 1 1 d . . . . .
H13 H 0.556522 0.507986 0.335529 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7882(6) 0.3557(6) 0.2857(2) 0.052(2) Uani 1 1 d . . . . .
C3A C -0.0437(6) 0.3297(5) 0.4394(2) 0.0399(18) Uani 1 1 d . . . . .
H3A H -0.002859 0.356567 0.419062 0.048 Uiso 1 1 calc R U . . .
C6A C -0.1706(8) 0.250000 0.500000 0.041(3) Uani 1 2 d S T P . .
C9A C 0.2244(7) 0.4281(6) 0.4325(2) 0.046(2) Uani 1 1 d . . . . .
C11A C 0.2483(6) 0.4294(7) 0.3614(2) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.252964 0.458799 0.337186 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5790(7) 0.2317(5) 0.3362(2) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.617137 0.238219 0.309826 0.056 Uiso 1 1 calc R U . . .
C10A C 0.2348(7) 0.4689(6) 0.3962(2) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.232288 0.526196 0.396121 0.063 Uiso 1 1 calc R U . . .
C13A C 0.2458(6) 0.3039(6) 0.3957(2) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.250628 0.246676 0.395612 0.056 Uiso 1 1 calc R U . . .
C6 C 0.9690(10) 0.3388(11) 0.250000 0.066(4) Uani 1 2 d S T P . .
C3 C 0.8406(6) 0.3511(7) 0.3223(2) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.799163 0.354338 0.346462 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4644(8) 0.1960(6) 0.3283(3) 0.064(3) Uani 1 1 d . . . . .
H15A H 0.472840 0.143662 0.315146 0.097 Uiso 1 1 calc R U . . .
H15C H 0.421242 0.232455 0.311171 0.097 Uiso 1 1 calc R U . . .
H15B H 0.424549 0.188783 0.353621 0.097 Uiso 1 1 calc R U . . .
C7 C 0.8519(9) 0.3487(9) 0.250000 0.051(3) Uani 1 2 d S T P . .
C14A C 0.2100(8) 0.4744(5) 0.4716(3) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.191597 0.435040 0.493187 0.066 Uiso 1 1 calc R U . . .
C15A C 0.3185(8) 0.5180(7) 0.4824(3) 0.067(3) Uani 1 1 d . . . . .
H15D H 0.334107 0.559803 0.462607 0.100 Uiso 1 1 calc R U . . .
H15F H 0.380767 0.479240 0.482996 0.100 Uiso 1 1 calc R U . . .
H15E H 0.310407 0.542885 0.508733 0.100 Uiso 1 1 calc R U . . .
C5 C 1.0200(6) 0.3349(8) 0.2875(3) 0.080(4) Uani 1 1 d . . . . .
H5 H 1.099101 0.327416 0.288916 0.096 Uiso 1 1 calc R U . . .
C4 C 0.9600(7) 0.3414(8) 0.3222(3) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.998938 0.339313 0.346908 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6496(9) 0.1742(6) 0.3606(3) 0.070(3) Uani 1 1 d . . . . .
H16A H 0.606562 0.124888 0.365862 0.105 Uiso 1 1 calc R U . . .
H16C H 0.669754 0.199797 0.385922 0.105 Uiso 1 1 calc R U . . .
H16B H 0.718276 0.160549 0.345946 0.105 Uiso 1 1 calc R U . . .
C16A C 0.1131(8) 0.5374(8) 0.4687(4) 0.088(4) Uani 1 1 d . . . . .
H16D H 0.108019 0.567540 0.493676 0.133 Uiso 1 1 calc R U . . .
H16F H 0.041769 0.509434 0.463730 0.133 Uiso 1 1 calc R U . . .
H16E H 0.128461 0.574769 0.446746 0.133 Uiso 1 1 calc R U . . .
C17 C -0.0452(11) 0.5572(9) 0.3734(5) 0.105(4) Uani 1 1 d . . . . .
H17A H -0.060271 0.550989 0.344573 0.126 Uiso 1 1 calc R U . . .
H17B H 0.011833 0.516650 0.381208 0.126 Uiso 1 1 calc R U . . .
Cl1A Cl 0.4509(3) 0.1612(2) 0.46545(10) 0.1039(13) 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 N1 2.098(6) 6_556 ?
Zn1 N1 2.098(6) . ?
Zn1 Cl1 2.195(3) . ?
Zn1 Cl2 2.201(4) . ?
Zn1A N1A 2.126(6) 3_556 ?
Zn1A N1A 2.126(6) . ?
Zn1A Cl1A 2.173(3) 3_556 ?
Zn1A Cl1A 2.173(3) . ?
Cl4 C17 1.772(15) . ?
Cl3 C17 1.749(14) . ?
N1A C1A 1.263(9) . ?
N1A C8A 1.450(9) . ?
N1 C1 1.283(9) . ?
N1 C8 1.454(9) . ?
C1A C2A 1.479(10) . ?
C1A C1A 1.502(15) 3_556 ?
C10 C11 1.366(12) . ?
C10 C9 1.420(11) . ?
C10 H10 0.9500 . ?
C12 C11 1.367(12) . ?
C12 C13 1.397(11) . ?
C12 H12 0.9500 . ?
C7A C6A 1.363(14) . ?
C7A C2A 1.441(9) 3_556 ?
C7A C2A 1.441(10) . ?
C5A C4A 1.350(11) . ?
C5A C6A 1.421(9) . ?
C5A H5A 0.9500 . ?
C9 C8 1.373(11) . ?
C9 C14 1.533(12) . ?
C11 H11 0.9500 . ?
C8 C13 1.368(12) . ?
C2A C3A 1.387(10) . ?
C12A C11A 1.367(13) . ?
C12A C13A 1.372(11) . ?
C12A H12A 0.9500 . ?
C4A C3A 1.426(10) . ?
C4A H4A 0.9500 . ?
C8A C9A 1.363(12) . ?
C8A C13A 1.385(11) . ?
C1 C2 1.472(10) . ?
C1 C1 1.485(15) 6_556 ?
C13 H13 0.9500 . ?
C2 C3 1.381(11) . ?
C2 C7 1.425(10) . ?
C3A H3A 0.9500 . ?
C9A C10A 1.399(11) . ?
C9A C14A 1.531(12) . ?
C11A C10A 1.352(12) . ?
C11A H11A 0.9500 . ?
C14 C15 1.509(12) . ?
C14 C16 1.514(12) . ?
C14 H14 1.0000 . ?
C10A H10A 0.9500 . ?
C13A H13A 0.9500 . ?
C6 C7 1.402(16) . ?
C6 C5 1.399(10) 6_556 ?
C6 C5 1.399(10) . ?
C3 C4 1.428(11) . ?
C3 H3 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C14A C15A 1.523(13) . ?
C14A C16A 1.559(14) . ?
C14A H14A 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15F 0.9800 . ?
C15A H15E 0.9800 . ?
C5 C4 1.373(13) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16B 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16F 0.9800 . ?
C16A H16E 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
N1 Zn1 N1 81.2(3) 6_556 . ?
N1 Zn1 Cl1 114.27(19) 6_556 . ?
N1 Zn1 Cl1 114.27(19) . . ?
N1 Zn1 Cl2 111.1(2) 6_556 . ?
N1 Zn1 Cl2 111.1(2) . . ?
Cl1 Zn1 Cl2 118.93(14) . . ?
N1A Zn1A N1A 80.4(3) 3_556 . ?
N1A Zn1A Cl1A 111.18(19) 3_556 3_556 ?
N1A Zn1A Cl1A 114.22(19) . 3_556 ?
N1A Zn1A Cl1A 114.22(19) 3_556 . ?
N1A Zn1A Cl1A 111.17(19) . . ?
Cl1A Zn1A Cl1A 119.3(2) 3_556 . ?
C1A N1A C8A 122.8(6) . . ?
C1A N1A Zn1A 110.3(5) . . ?
C8A N1A Zn1A 126.9(4) . . ?
C1 N1 C8 124.0(6) . . ?
C1 N1 Zn1 110.0(5) . . ?
C8 N1 Zn1 125.8(5) . . ?
N1A C1A C2A 132.8(7) . . ?
N1A C1A C1A 119.5(4) . 3_556 ?
C2A C1A C1A 107.7(4) . 3_556 ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C11 C12 C13 118.0(8) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C6A C7A C2A 123.5(4) . 3_556 ?
C6A C7A C2A 123.5(4) . . ?
C2A C7A C2A 113.0(9) 3_556 . ?
C4A C5A C6A 121.0(7) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C8 C9 C10 115.8(8) . . ?
C8 C9 C14 124.7(7) . . ?
C10 C9 C14 119.4(8) . . ?
C10 C11 C12 121.4(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C8 C9 122.8(7) . . ?
C13 C8 N1 117.3(7) . . ?
C9 C8 N1 119.7(7) . . ?
C3A C2A C7A 118.5(7) . . ?
C3A C2A C1A 135.7(7) . . ?
C7A C2A C1A 105.8(6) . . ?
C11A C12A C13A 120.5(8) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A H12A 119.7 . . ?
C5A C4A C3A 122.9(7) . . ?
C5A C4A H4A 118.5 . . ?
C3A C4A H4A 118.5 . . ?
C9A C8A C13A 123.1(7) . . ?
C9A C8A N1A 120.4(7) . . ?
C13A C8A N1A 116.4(7) . . ?
N1 C1 C2 132.7(7) . . ?
N1 C1 C1 119.1(4) . 6_556 ?
C2 C1 C1 108.1(4) . 6_556 ?
C8 C13 C12 120.5(8) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C3 C2 C7 120.4(7) . . ?
C3 C2 C1 135.1(7) . . ?
C7 C2 C1 104.4(7) . . ?
C2A C3A C4A 117.3(7) . . ?
C2A C3A H3A 121.3 . . ?
C4A C3A H3A 121.3 . . ?
C7A C6A C5A 116.7(5) . 3_556 ?
C7A C6A C5A 116.7(5) . . ?
C5A C6A C5A 126.7(9) 3_556 . ?
C8A C9A C10A 116.2(8) . . ?
C8A C9A C14A 122.8(7) . . ?
C10A C9A C14A 121.0(8) . . ?
C10A C11A C12A 120.0(8) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C15 C14 C16 110.4(8) . . ?
C15 C14 C9 111.1(7) . . ?
C16 C14 C9 113.2(7) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C9 C14 H14 107.3 . . ?
C11A C10A C9A 122.0(9) . . ?
C11A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
C12A C13A C8A 118.1(8) . . ?
C12A C13A H13A 120.9 . . ?
C8A C13A H13A 120.9 . . ?
C7 C6 C5 115.8(6) . 6_556 ?
C7 C6 C5 115.8(6) . . ?
C5 C6 C5 128.4(11) 6_556 . ?
C2 C3 C4 116.9(7) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C6 C7 C2 122.5(5) . 6_556 ?
C6 C7 C2 122.5(5) . . ?
C2 C7 C2 114.9(10) 6_556 . ?
C15A C14A C9A 110.4(7) . . ?
C15A C14A C16A 108.9(8) . . ?
C9A C14A C16A 111.4(8) . . ?
C15A C14A H14A 108.7 . . ?
C9A C14A H14A 108.7 . . ?
C16A C14A H14A 108.7 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15F C15A H15E 109.5 . . ?
C4 C5 C6 122.5(8) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16F C16A H16E 109.5 . . ?
Cl3 C17 Cl4 109.2(8) . . ?
Cl3 C17 H17A 109.8 . . ?
Cl4 C17 H17A 109.8 . . ?
Cl3 C17 H17B 109.8 . . ?
Cl4 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?

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
C8A N1A C1A C2A -1.0(13) . . . . ?
Zn1A N1A C1A C2A -177.8(7) . . . . ?
C8A N1A C1A C1A 177.1(8) . . . 3_556 ?
Zn1A N1A C1A C1A 0.4(11) . . . 3_556 ?
C11 C10 C9 C8 -1.4(10) . . . . ?
C11 C10 C9 C14 -177.9(7) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C13 C12 C11 C10 -0.3(11) . . . . ?
C10 C9 C8 C13 0.5(10) . . . . ?
C14 C9 C8 C13 176.8(7) . . . . ?
C10 C9 C8 N1 -175.9(6) . . . . ?
C14 C9 C8 N1 0.3(10) . . . . ?
C1 N1 C8 C13 108.4(9) . . . . ?
Zn1 N1 C8 C13 -65.0(8) . . . . ?
C1 N1 C8 C9 -75.0(10) . . . . ?
Zn1 N1 C8 C9 111.6(7) . . . . ?
C6A C7A C2A C3A -1.1(8) . . . . ?
C2A C7A C2A C3A 178.9(8) 3_556 . . . ?
C6A C7A C2A C1A 178.9(4) . . . . ?
C2A C7A C2A C1A -1.1(4) 3_556 . . . ?
N1A C1A C2A C3A 1.0(16) . . . . ?
C1A C1A C2A C3A -177.3(9) 3_556 . . . ?
N1A C1A C2A C7A -179.0(8) . . . . ?
C1A C1A C2A C7A 2.7(9) 3_556 . . . ?
C6A C5A C4A C3A 0.1(13) . . . . ?
C1A N1A C8A C9A 87.1(9) . . . . ?
Zn1A N1A C8A C9A -96.7(8) . . . . ?
C1A N1A C8A C13A -95.9(9) . . . . ?
Zn1A N1A C8A C13A 80.3(7) . . . . ?
C8 N1 C1 C2 -3.8(15) . . . . ?
Zn1 N1 C1 C2 170.6(9) . . . . ?
C8 N1 C1 C1 -179.9(5) . . . 6_556 ?
Zn1 N1 C1 C1 -5.6(6) . . . 6_556 ?
C9 C8 C13 C12 0.5(11) . . . . ?
N1 C8 C13 C12 177.0(6) . . . . ?
C11 C12 C13 C8 -0.5(11) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
C1 C1 C2 C3 178.1(11) 6_556 . . . ?
N1 C1 C2 C7 -175.8(11) . . . . ?
C1 C1 C2 C7 0.6(9) 6_556 . . . ?
C7A C2A C3A C4A 0.3(11) . . . . ?
C1A C2A C3A C4A -179.7(9) . . . . ?
C5A C4A C3A C2A 0.1(13) . . . . ?
C2A C7A C6A C5A 1.2(5) 3_556 . . 3_556 ?
C2A C7A C6A C5A -178.8(5) . . . 3_556 ?
C2A C7A C6A C5A -178.8(5) 3_556 . . . ?
C2A C7A C6A C5A 1.2(5) . . . . ?
C4A C5A C6A C7A -0.7(9) . . . . ?
C4A C5A C6A C5A 179.3(9) . . . 3_556 ?
C13A C8A C9A C10A 1.6(11) . . . . ?
N1A C8A C9A C10A 178.4(7) . . . . ?
C13A C8A C9A C14A -177.8(7) . . . . ?
N1A C8A C9A C14A -1.0(11) . . . . ?
C13A C12A C11A C10A 1.6(12) . . . . ?
C8 C9 C14 C15 -93.6(9) . . . . ?
C10 C9 C14 C15 82.5(9) . . . . ?
C8 C9 C14 C16 141.5(8) . . . . ?
C10 C9 C14 C16 -42.3(10) . . . . ?
C12A C11A C10A C9A -1.8(12) . . . . ?
C8A C9A C10A C11A 0.2(12) . . . . ?
C14A C9A C10A C11A 179.6(8) . . . . ?
C11A C12A C13A C8A 0.1(11) . . . . ?
C9A C8A C13A C12A -1.8(11) . . . . ?
N1A C8A C13A C12A -178.7(6) . . . . ?
C7 C2 C3 C4 1.6(17) . . . . ?
C1 C2 C3 C4 -175.6(11) . . . . ?
C5 C6 C7 C2 -1(2) 6_556 . . 6_556 ?
C5 C6 C7 C2 178.5(13) . . . 6_556 ?
C5 C6 C7 C2 -178.5(13) 6_556 . . . ?
C5 C6 C7 C2 1(2) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C1 C2 C7 C6 176.5(14) . . . . ?
C3 C2 C7 C2 -179.1(8) . . . 6_556 ?
C1 C2 C7 C2 -1.1(16) . . . 6_556 ?
C8A C9A C14A C15A 109.4(9) . . . . ?
C10A C9A C14A C15A -70.0(11) . . . . ?
C8A C9A C14A C16A -129.6(9) . . . . ?
C10A C9A C14A C16A 51.1(11) . . . . ?
C7 C6 C5 C4 -1(2) . . . . ?
C5 C6 C5 C4 178.5(13) 6_556 . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C2 C3 C4 C5 -1.5(19) . . . . ?

_refine_diff_density_max         1.863
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.157


