# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1519615'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 Br Cl2 N5 O2 Zn'
_chemical_formula_weight         528.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   24.6076(13)
_cell_length_b                   9.1723(3)
_cell_length_c                   19.6702(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.211(7)
_cell_angle_gamma                90.00
_cell_volume                     4166.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7727
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15795
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7727
_reflns_number_gt                5231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7727
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12218(2) 1.17652(5) 0.51473(3) 0.03860(14) Uani 1 1 d . . .
Zn2 Zn 0.40595(2) 0.82712(5) 0.34207(3) 0.03897(14) Uani 1 1 d . . .
Br1 Br 0.05264(2) 1.05164(6) 0.21758(3) 0.06803(18) Uani 1 1 d . . .
Br2 Br 0.34968(3) 0.42393(6) 0.46663(4) 0.0879(2) Uani 1 1 d . . .
Cl1 Cl 0.07538(6) 1.39027(12) 0.50517(7) 0.0594(3) Uani 1 1 d . . .
Cl2 Cl 0.21193(5) 1.15913(14) 0.59283(8) 0.0695(4) Uani 1 1 d . . .
Cl3 Cl 0.47333(5) 0.64870(12) 0.37525(7) 0.0537(3) Uani 1 1 d . . .
Cl4 Cl 0.35406(5) 0.85013(13) 0.22517(6) 0.0530(3) Uani 1 1 d . . .
O1 O 0.14267(17) 1.2004(3) 0.41278(19) 0.0689(11) Uani 1 1 d . . .
O2 O 0.33923(13) 0.7136(3) 0.37817(17) 0.0490(8) Uani 1 1 d . . .
O3 O 0.11102(17) 0.6885(4) 0.33900(19) 0.0725(11) Uani 1 1 d . . .
O4 O 0.35828(16) 0.4642(4) 0.08143(19) 0.0644(10) Uani 1 1 d . . .
N1 N 0.07606(14) 1.0479(4) 0.57134(18) 0.0378(8) Uani 1 1 d . . .
N2 N 0.09983(15) 0.9809(3) 0.45861(17) 0.0341(8) Uani 1 1 d . . .
N3 N 0.11684(16) 0.9650(3) 0.39913(18) 0.0400(9) Uani 1 1 d . . .
H3 H 0.1126 0.8846 0.3754 0.048 Uiso 1 1 calc R . .
N4 N 0.06779(17) 0.7390(4) 0.4550(2) 0.0516(10) Uani 1 1 d . . .
H4A H 0.0755 0.7176 0.4167 0.062 Uiso 1 1 calc R . .
H4B H 0.0533 0.6740 0.4752 0.062 Uiso 1 1 calc R . .
N5 N 0.46291(15) 1.0208(3) 0.35373(19) 0.0378(8) Uani 1 1 d . . .
N6 N 0.39760(14) 0.9490(3) 0.42639(18) 0.0344(8) Uani 1 1 d . . .
N7 N 0.36394(14) 0.8895(3) 0.46326(18) 0.0369(8) Uani 1 1 d . . .
H7 H 0.3614 0.9282 0.5019 0.044 Uiso 1 1 calc R . .
N8 N 0.43240(15) 1.1364(4) 0.51147(19) 0.0430(9) Uani 1 1 d . . .
H8A H 0.4121 1.1094 0.5372 0.052 Uiso 1 1 calc R . .
H8B H 0.4548 1.2111 0.5242 0.052 Uiso 1 1 calc R . .
N9 N 0.17575(19) 0.5640(4) 0.3027(2) 0.0604(11) Uani 1 1 d . . .
N10 N 0.35839(17) 0.3843(4) 0.1894(2) 0.0532(10) Uani 1 1 d . . .
C1 C 0.0649(2) 1.0915(5) 0.6295(2) 0.0505(12) Uani 1 1 d . . .
H1 H 0.0725 1.1879 0.6444 0.061 Uiso 1 1 calc R . .
C2 C 0.0426(2) 1.0005(6) 0.6686(3) 0.0581(14) Uani 1 1 d . . .
H2 H 0.0347 1.0348 0.7087 0.070 Uiso 1 1 calc R . .
C3 C 0.0323(2) 0.8587(6) 0.6473(3) 0.0597(14) Uani 1 1 d . . .
H3A H 0.0174 0.7946 0.6731 0.072 Uiso 1 1 calc R . .
C4 C 0.04395(19) 0.8107(5) 0.5872(2) 0.0473(12) Uani 1 1 d . . .
H4 H 0.0375 0.7140 0.5724 0.057 Uiso 1 1 calc R . .
C5 C 0.06525(16) 0.9084(4) 0.5496(2) 0.0330(9) Uani 1 1 d . . .
C6 C 0.07834(17) 0.8728(4) 0.4829(2) 0.0341(10) Uani 1 1 d . . .
C7 C 0.1405(2) 1.0835(5) 0.3810(2) 0.0459(12) Uani 1 1 d . . .
C8 C 0.1658(2) 1.0665(4) 0.3230(3) 0.0447(11) Uani 1 1 d . . .
C9 C 0.1348(2) 1.0533(4) 0.2505(3) 0.0446(11) Uani 1 1 d . . .
C10 C 0.1618(2) 1.0441(5) 0.1993(3) 0.0569(13) Uani 1 1 d . . .
H10 H 0.1401 1.0370 0.1502 0.068 Uiso 1 1 calc R . .
C11 C 0.2213(3) 1.0459(5) 0.2227(3) 0.0631(15) Uani 1 1 d . . .
H11 H 0.2398 1.0388 0.1889 0.076 Uiso 1 1 calc R . .
C12 C 0.2540(2) 1.0579(5) 0.2948(3) 0.0598(14) Uani 1 1 d . . .
H12 H 0.2942 1.0579 0.3097 0.072 Uiso 1 1 calc R . .
C13 C 0.2266(2) 1.0700(5) 0.3450(3) 0.0540(13) Uani 1 1 d . . .
H13 H 0.2486 1.0806 0.3938 0.065 Uiso 1 1 calc R . .
C14 C 0.4938(2) 1.0558(5) 0.3119(3) 0.0502(12) Uani 1 1 d . . .
H14 H 0.4929 0.9934 0.2742 0.060 Uiso 1 1 calc R . .
C15 C 0.5270(2) 1.1809(5) 0.3223(3) 0.0550(13) Uani 1 1 d . . .
H15 H 0.5482 1.2020 0.2925 0.066 Uiso 1 1 calc R . .
C16 C 0.5279(2) 1.2726(5) 0.3772(3) 0.0560(13) Uani 1 1 d . . .
H16 H 0.5498 1.3576 0.3852 0.067 Uiso 1 1 calc R . .
C17 C 0.49620(19) 1.2392(5) 0.4212(3) 0.0471(12) Uani 1 1 d . . .
H17 H 0.4963 1.3011 0.4586 0.057 Uiso 1 1 calc R . .
C18 C 0.46442(17) 1.1118(4) 0.4081(2) 0.0333(9) Uani 1 1 d . . .
C19 C 0.42916(17) 1.0626(4) 0.4520(2) 0.0316(9) Uani 1 1 d . . .
C20 C 0.33559(17) 0.7667(4) 0.4341(2) 0.0368(10) Uani 1 1 d . . .
C21 C 0.29815(18) 0.7028(4) 0.4725(2) 0.0382(10) Uani 1 1 d . . .
C22 C 0.2969(2) 0.5539(5) 0.4851(3) 0.0494(12) Uani 1 1 d . . .
C23 C 0.2579(2) 0.4967(6) 0.5155(3) 0.0671(16) Uani 1 1 d . . .
H23 H 0.2562 0.3967 0.5224 0.081 Uiso 1 1 calc R . .
C24 C 0.2221(2) 0.5892(7) 0.5350(3) 0.0689(16) Uani 1 1 d . . .
H24 H 0.1956 0.5511 0.5544 0.083 Uiso 1 1 calc R . .
C25 C 0.2247(2) 0.7369(6) 0.5264(3) 0.0583(13) Uani 1 1 d . . .
H25 H 0.2015 0.7989 0.5419 0.070 Uiso 1 1 calc R . .
C26 C 0.26220(19) 0.7927(5) 0.4947(2) 0.0478(12) Uani 1 1 d . . .
H26 H 0.2634 0.8929 0.4880 0.057 Uiso 1 1 calc R . .
C27 C 0.1400(3) 0.5789(6) 0.3393(3) 0.0667(15) Uani 1 1 d . . .
H27 H 0.1365 0.5006 0.3675 0.080 Uiso 1 1 calc R . .
C28 C 0.1857(3) 0.6791(6) 0.2605(3) 0.0856(19) Uani 1 1 d . . .
H28A H 0.1575 0.7545 0.2554 0.128 Uiso 1 1 calc R . .
H28B H 0.1825 0.6428 0.2134 0.128 Uiso 1 1 calc R . .
H28C H 0.2238 0.7180 0.2839 0.128 Uiso 1 1 calc R . .
C29 C 0.2071(3) 0.4304(6) 0.3054(4) 0.097(2) Uani 1 1 d . . .
H29A H 0.1967 0.3610 0.3353 0.145 Uiso 1 1 calc R . .
H29B H 0.2480 0.4493 0.3255 0.145 Uiso 1 1 calc R . .
H29C H 0.1977 0.3917 0.2574 0.145 Uiso 1 1 calc R . .
C30 C 0.3490(2) 0.4825(5) 0.1385(3) 0.0529(13) Uani 1 1 d . . .
H30 H 0.3344 0.5723 0.1458 0.064 Uiso 1 1 calc R . .
C31 C 0.3764(3) 0.2388(7) 0.1775(4) 0.103(2) Uani 1 1 d . . .
H31A H 0.3545 0.1680 0.1932 0.154 Uiso 1 1 calc R . .
H31B H 0.4168 0.2266 0.2045 0.154 Uiso 1 1 calc R . .
H31C H 0.3696 0.2254 0.1268 0.154 Uiso 1 1 calc R . .
C32 C 0.3456(3) 0.4127(8) 0.2548(3) 0.102(2) Uani 1 1 d . . .
H32A H 0.3806 0.4054 0.2961 0.153 Uiso 1 1 calc R . .
H32B H 0.3181 0.3425 0.2591 0.153 Uiso 1 1 calc R . .
H32C H 0.3298 0.5090 0.2526 0.153 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.079(3) . ?
Zn1 N1 2.190(3) . ?
Zn1 Cl2 2.2178(14) . ?
Zn1 O1 2.241(3) . ?
Zn1 Cl1 2.2486(12) . ?
Zn2 N6 2.068(3) . ?
Zn2 Cl4 2.2211(13) . ?
Zn2 N5 2.225(3) . ?
Zn2 O2 2.256(3) . ?
Zn2 Cl3 2.2596(12) . ?
Br1 C9 1.898(5) . ?
Br2 C22 1.889(5) . ?
O1 C7 1.232(5) . ?
O2 C20 1.235(5) . ?
O3 C27 1.231(6) . ?
O4 C30 1.230(5) . ?
N1 C1 1.328(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.291(5) . ?
N2 N3 1.380(4) . ?
N3 C7 1.338(5) . ?
N3 H3 0.8600 . ?
N4 C6 1.334(5) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C14 1.338(5) . ?
N5 C18 1.346(5) . ?
N6 C19 1.293(5) . ?
N6 N7 1.387(4) . ?
N7 C20 1.344(5) . ?
N7 H7 0.8600 . ?
N8 C19 1.331(5) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N9 C27 1.323(6) . ?
N9 C28 1.416(6) . ?
N9 C29 1.440(6) . ?
N10 C30 1.308(6) . ?
N10 C32 1.449(6) . ?
N10 C31 1.450(7) . ?
C1 C2 1.370(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.491(5) . ?
C7 C8 1.486(6) . ?
C8 C9 1.371(6) . ?
C8 C13 1.407(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.490(5) . ?
C20 C21 1.497(5) . ?
C21 C26 1.386(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.397(6) . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 73.52(13) . . ?
N2 Zn1 Cl2 108.86(10) . . ?
N1 Zn1 Cl2 100.14(10) . . ?
N2 Zn1 O1 73.09(12) . . ?
N1 Zn1 O1 145.50(12) . . ?
Cl2 Zn1 O1 98.56(11) . . ?
N2 Zn1 Cl1 132.40(10) . . ?
N1 Zn1 Cl1 99.90(10) . . ?
Cl2 Zn1 Cl1 118.65(5) . . ?
O1 Zn1 Cl1 96.15(9) . . ?
N6 Zn2 Cl4 126.72(10) . . ?
N6 Zn2 N5 73.71(12) . . ?
Cl4 Zn2 N5 98.47(10) . . ?
N6 Zn2 O2 73.28(11) . . ?
Cl4 Zn2 O2 98.57(9) . . ?
N5 Zn2 O2 146.83(12) . . ?
N6 Zn2 Cl3 115.21(10) . . ?
Cl4 Zn2 Cl3 118.03(5) . . ?
N5 Zn2 Cl3 100.10(9) . . ?
O2 Zn2 Cl3 96.66(9) . . ?
C7 O1 Zn1 112.6(3) . . ?
C20 O2 Zn2 112.5(3) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Zn1 125.0(3) . . ?
C5 N1 Zn1 115.5(3) . . ?
C6 N2 N3 121.1(3) . . ?
C6 N2 Zn1 122.3(3) . . ?
N3 N2 Zn1 116.0(2) . . ?
C7 N3 N2 115.3(3) . . ?
C7 N3 H3 122.3 . . ?
N2 N3 H3 122.3 . . ?
C6 N4 H4A 120.0 . . ?
C6 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C14 N5 C18 118.3(4) . . ?
C14 N5 Zn2 126.8(3) . . ?
C18 N5 Zn2 114.8(3) . . ?
C19 N6 N7 120.0(3) . . ?
C19 N6 Zn2 122.3(3) . . ?
N7 N6 Zn2 116.7(2) . . ?
C20 N7 N6 115.0(3) . . ?
C20 N7 H7 122.5 . . ?
N6 N7 H7 122.5 . . ?
C19 N8 H8A 120.0 . . ?
C19 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C27 N9 C28 121.6(5) . . ?
C27 N9 C29 121.1(5) . . ?
C28 N9 C29 117.2(5) . . ?
C30 N10 C32 121.5(5) . . ?
C30 N10 C31 119.5(4) . . ?
C32 N10 C31 118.8(5) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 124.7(4) . . ?
N2 C6 N4 126.9(4) . . ?
N2 C6 C5 113.5(3) . . ?
N4 C6 C5 119.6(4) . . ?
O1 C7 N3 121.2(4) . . ?
O1 C7 C8 121.6(4) . . ?
N3 C7 C8 117.1(4) . . ?
C9 C8 C13 118.2(4) . . ?
C9 C8 C7 125.3(5) . . ?
C13 C8 C7 116.4(4) . . ?
C8 C9 C10 121.8(5) . . ?
C8 C9 Br1 120.0(3) . . ?
C10 C9 Br1 118.2(4) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N5 C14 C15 122.7(4) . . ?
N5 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N5 C18 C17 122.1(4) . . ?
N5 C18 C19 114.3(3) . . ?
C17 C18 C19 123.6(4) . . ?
N6 C19 N8 126.7(4) . . ?
N6 C19 C18 114.2(3) . . ?
N8 C19 C18 119.1(4) . . ?
O2 C20 N7 121.6(4) . . ?
O2 C20 C21 122.8(4) . . ?
N7 C20 C21 115.6(4) . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C20 119.8(4) . . ?
C22 C21 C20 122.0(4) . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 Br2 121.8(3) . . ?
C23 C22 Br2 117.7(4) . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O3 C27 N9 125.1(5) . . ?
O3 C27 H27 117.4 . . ?
N9 C27 H27 117.4 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 N10 124.5(5) . . ?
O4 C30 H30 117.8 . . ?
N10 C30 H30 117.8 . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
N2 Zn1 O1 C7 -11.6(3) . . . . ?
N1 Zn1 O1 C7 -26.6(5) . . . . ?
Cl2 Zn1 O1 C7 95.6(4) . . . . ?
Cl1 Zn1 O1 C7 -144.1(3) . . . . ?
N6 Zn2 O2 C20 -8.2(3) . . . . ?
Cl4 Zn2 O2 C20 -134.1(3) . . . . ?
N5 Zn2 O2 C20 -13.9(4) . . . . ?
Cl3 Zn2 O2 C20 106.2(3) . . . . ?
N2 Zn1 N1 C1 -179.3(4) . . . . ?
Cl2 Zn1 N1 C1 73.9(4) . . . . ?
O1 Zn1 N1 C1 -164.3(3) . . . . ?
Cl1 Zn1 N1 C1 -47.8(4) . . . . ?
N2 Zn1 N1 C5 9.3(3) . . . . ?
Cl2 Zn1 N1 C5 -97.5(3) . . . . ?
O1 Zn1 N1 C5 24.3(4) . . . . ?
Cl1 Zn1 N1 C5 140.8(3) . . . . ?
N1 Zn1 N2 C6 -8.7(3) . . . . ?
Cl2 Zn1 N2 C6 86.6(3) . . . . ?
O1 Zn1 N2 C6 -179.9(4) . . . . ?
Cl1 Zn1 N2 C6 -97.1(3) . . . . ?
N1 Zn1 N2 N3 -179.7(3) . . . . ?
Cl2 Zn1 N2 N3 -84.4(3) . . . . ?
O1 Zn1 N2 N3 9.1(3) . . . . ?
Cl1 Zn1 N2 N3 91.9(3) . . . . ?
C6 N2 N3 C7 -177.5(4) . . . . ?
Zn1 N2 N3 C7 -6.4(5) . . . . ?
N6 Zn2 N5 C14 -176.5(4) . . . . ?
Cl4 Zn2 N5 C14 -50.6(4) . . . . ?
O2 Zn2 N5 C14 -170.8(3) . . . . ?
Cl3 Zn2 N5 C14 70.0(4) . . . . ?
N6 Zn2 N5 C18 1.9(3) . . . . ?
Cl4 Zn2 N5 C18 127.7(3) . . . . ?
O2 Zn2 N5 C18 7.5(4) . . . . ?
Cl3 Zn2 N5 C18 -111.6(3) . . . . ?
Cl4 Zn2 N6 C19 -95.0(3) . . . . ?
N5 Zn2 N6 C19 -6.6(3) . . . . ?
O2 Zn2 N6 C19 176.7(3) . . . . ?
Cl3 Zn2 N6 C19 87.1(3) . . . . ?
Cl4 Zn2 N6 N7 96.1(3) . . . . ?
N5 Zn2 N6 N7 -175.4(3) . . . . ?
O2 Zn2 N6 N7 7.8(3) . . . . ?
Cl3 Zn2 N6 N7 -81.7(3) . . . . ?
C19 N6 N7 C20 -176.3(3) . . . . ?
Zn2 N6 N7 C20 -7.1(4) . . . . ?
C5 N1 C1 C2 -0.2(7) . . . . ?
Zn1 N1 C1 C2 -171.3(4) . . . . ?
N1 C1 C2 C3 1.0(8) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C1 N1 C5 C4 -1.1(6) . . . . ?
Zn1 N1 C5 C4 170.8(3) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
Zn1 N1 C5 C6 -9.2(4) . . . . ?
C3 C4 C5 N1 1.6(6) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
N3 N2 C6 N4 -2.5(6) . . . . ?
Zn1 N2 C6 N4 -173.1(3) . . . . ?
N3 N2 C6 C5 177.1(3) . . . . ?
Zn1 N2 C6 C5 6.5(5) . . . . ?
N1 C5 C6 N2 2.3(5) . . . . ?
C4 C5 C6 N2 -177.7(4) . . . . ?
N1 C5 C6 N4 -178.1(4) . . . . ?
C4 C5 C6 N4 1.9(6) . . . . ?
Zn1 O1 C7 N3 12.7(6) . . . . ?
Zn1 O1 C7 C8 -165.0(4) . . . . ?
N2 N3 C7 O1 -4.9(7) . . . . ?
N2 N3 C7 C8 172.9(4) . . . . ?
O1 C7 C8 C9 -107.8(6) . . . . ?
N3 C7 C8 C9 74.4(6) . . . . ?
O1 C7 C8 C13 69.7(6) . . . . ?
N3 C7 C8 C13 -108.1(5) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 177.2(4) . . . . ?
C13 C8 C9 Br1 -178.8(3) . . . . ?
C7 C8 C9 Br1 -1.4(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
Br1 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C11 C12 C13 C8 1.6(7) . . . . ?
C9 C8 C13 C12 -1.1(6) . . . . ?
C7 C8 C13 C12 -178.8(4) . . . . ?
C18 N5 C14 C15 0.1(7) . . . . ?
Zn2 N5 C14 C15 178.4(3) . . . . ?
N5 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C14 N5 C18 C17 0.6(6) . . . . ?
Zn2 N5 C18 C17 -178.0(3) . . . . ?
C14 N5 C18 C19 -179.4(4) . . . . ?
Zn2 N5 C18 C19 2.1(4) . . . . ?
C16 C17 C18 N5 -0.8(7) . . . . ?
C16 C17 C18 C19 179.2(4) . . . . ?
N7 N6 C19 N8 -2.1(6) . . . . ?
Zn2 N6 C19 N8 -170.6(3) . . . . ?
N7 N6 C19 C18 178.1(3) . . . . ?
Zn2 N6 C19 C18 9.6(5) . . . . ?
N5 C18 C19 N6 -7.2(5) . . . . ?
C17 C18 C19 N6 172.8(4) . . . . ?
N5 C18 C19 N8 173.0(3) . . . . ?
C17 C18 C19 N8 -6.9(6) . . . . ?
Zn2 O2 C20 N7 7.5(5) . . . . ?
Zn2 O2 C20 C21 -174.7(3) . . . . ?
N6 N7 C20 O2 -0.9(6) . . . . ?
N6 N7 C20 C21 -178.8(3) . . . . ?
O2 C20 C21 C26 -133.0(5) . . . . ?
N7 C20 C21 C26 45.0(6) . . . . ?
O2 C20 C21 C22 45.2(6) . . . . ?
N7 C20 C21 C22 -136.9(4) . . . . ?
C26 C21 C22 C23 3.6(7) . . . . ?
C20 C21 C22 C23 -174.6(4) . . . . ?
C26 C21 C22 Br2 -173.1(3) . . . . ?
C20 C21 C22 Br2 8.7(6) . . . . ?
C21 C22 C23 C24 -2.1(8) . . . . ?
Br2 C22 C23 C24 174.8(4) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C23 C24 C25 C26 2.9(8) . . . . ?
C24 C25 C26 C21 -1.3(8) . . . . ?
C22 C21 C26 C25 -2.0(7) . . . . ?
C20 C21 C26 C25 176.3(4) . . . . ?
C28 N9 C27 O3 2.4(9) . . . . ?
C29 N9 C27 O3 -178.9(5) . . . . ?
C32 N10 C30 O4 -179.0(5) . . . . ?
C31 N10 C30 O4 -5.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1519614'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 Cl3 N5 O2 Zn'
_chemical_formula_weight         484.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   24.5875(9)
_cell_length_b                   9.1372(3)
_cell_length_c                   19.5598(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.513(2)
_cell_angle_gamma                90.00
_cell_volume                     4141.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10149
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72122
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         28.35
_reflns_number_total             10149
_reflns_number_gt                5594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.5581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10149
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.120879(16) 0.17469(3) 1.02287(2) 0.04658(11) Uani 1 1 d . . .
Zn1 Zn 0.407326(16) 0.67954(4) 0.34491(2) 0.04679(11) Uani 1 1 d . . .
N1 N 0.46384(10) 0.4850(3) 0.35572(14) 0.0443(6) Uani 1 1 d . . .
N3 N 0.36372(10) 0.6157(3) 0.46573(13) 0.0442(6) Uani 1 1 d . . .
H3A H 0.3601 0.5753 0.5037 0.053 Uiso 1 1 calc R . .
N4 N 0.42968(11) 0.3616(3) 0.51128(14) 0.0520(7) Uani 1 1 d . . .
H4A H 0.4092 0.3878 0.5372 0.062 Uiso 1 1 calc R . .
H4B H 0.4513 0.2853 0.5230 0.062 Uiso 1 1 calc R . .
N2 N 0.39781(10) 0.5556(2) 0.42876(13) 0.0445(6) Uani 1 1 d . . .
C7 C 0.33667(13) 0.7416(3) 0.43803(18) 0.0458(7) Uani 1 1 d . . .
C5 C 0.46425(12) 0.3918(3) 0.40872(16) 0.0412(7) Uani 1 1 d . . .
C6 C 0.42800(12) 0.4393(3) 0.45287(16) 0.0393(7) Uani 1 1 d . . .
C8 C 0.29916(13) 0.8073(3) 0.47619(17) 0.0473(7) Uani 1 1 d . . .
C4 C 0.49576(14) 0.2637(3) 0.42100(18) 0.0531(8) Uani 1 1 d . . .
H4 H 0.4952 0.2005 0.4580 0.064 Uiso 1 1 calc R . .
C2 C 0.52867(15) 0.3268(4) 0.3240(2) 0.0614(9) Uani 1 1 d . . .
H2 H 0.5511 0.3086 0.2950 0.074 Uiso 1 1 calc R . .
C10 C 0.22513(15) 0.7774(5) 0.5313(2) 0.0686(10) Uani 1 1 d . . .
H10 H 0.2014 0.7164 0.5471 0.082 Uiso 1 1 calc R . .
C12 C 0.26045(18) 1.0152(4) 0.5207(2) 0.0782(12) Uani 1 1 d . . .
H12 H 0.2602 1.1155 0.5288 0.094 Uiso 1 1 calc R . .
C9 C 0.26221(14) 0.7186(4) 0.49923(18) 0.0554(8) Uani 1 1 d . . .
H9 H 0.2627 0.6178 0.4927 0.067 Uiso 1 1 calc R . .
C3 C 0.52832(14) 0.2308(4) 0.3771(2) 0.0609(9) Uani 1 1 d . . .
H3 H 0.5496 0.1446 0.3838 0.073 Uiso 1 1 calc R . .
C1 C 0.49550(14) 0.4505(4) 0.31402(19) 0.0566(9) Uani 1 1 d . . .
H1 H 0.4949 0.5137 0.2765 0.068 Uiso 1 1 calc R . .
C11 C 0.22323(18) 0.9250(5) 0.5399(2) 0.0825(13) Uani 1 1 d . . .
H11 H 0.1966 0.9650 0.5589 0.099 Uiso 1 1 calc R . .
C13 C 0.29852(15) 0.9563(4) 0.4890(2) 0.0611(9) Uani 1 1 d . . .
Cl1 Cl 0.34741(5) 1.07331(11) 0.47042(7) 0.1001(4) Uani 1 1 d . . .
O1 O 0.34197(10) 0.7965(2) 0.38267(13) 0.0577(6) Uani 1 1 d . . .
Cl2 Cl 0.35447(4) 0.65617(9) 0.22804(5) 0.0617(2) Uani 1 1 d . . .
Cl4 Cl 0.06317(4) 0.05529(11) 0.72829(5) 0.0756(3) Uani 1 1 d . . .
C18 C 0.06293(12) -0.0954(3) 1.05565(16) 0.0417(7) Uani 1 1 d . . .
C21 C 0.16936(15) 0.0684(3) 0.83208(17) 0.0495(8) Uani 1 1 d . . .
C22 C 0.22923(16) 0.0711(3) 0.8536(2) 0.0610(9) Uani 1 1 d . . .
H22 H 0.2506 0.0806 0.9026 0.073 Uiso 1 1 calc R . .
C17 C 0.04193(14) -0.1969(4) 1.09342(18) 0.0543(8) Uani 1 1 d . . .
H17 H 0.0358 -0.2936 1.0779 0.065 Uiso 1 1 calc R . .
C24 C 0.22595(18) 0.0492(4) 0.7313(2) 0.0679(10) Uani 1 1 d . . .
H24 H 0.2450 0.0424 0.6976 0.081 Uiso 1 1 calc R . .
C25 C 0.16640(17) 0.0483(4) 0.7077(2) 0.0623(9) Uani 1 1 d . . .
H25 H 0.1453 0.0421 0.6585 0.075 Uiso 1 1 calc R . .
C20 C 0.14181(15) 0.0853(3) 0.88904(18) 0.0524(8) Uani 1 1 d . . .
C14 C 0.06145(15) 0.0856(4) 1.13742(19) 0.0608(9) Uani 1 1 d . . .
H14 H 0.0684 0.1820 1.1532 0.073 Uiso 1 1 calc R . .
C26 C 0.13856(15) 0.0568(3) 0.75889(19) 0.0538(8) Uani 1 1 d . . .
C16 C 0.03042(16) -0.1518(4) 1.1538(2) 0.0682(10) Uani 1 1 d . . .
H16 H 0.0163 -0.2182 1.1798 0.082 Uiso 1 1 calc R . .
C23 C 0.25757(16) 0.0600(4) 0.8041(2) 0.0672(10) Uani 1 1 d . . .
H23 H 0.2977 0.0598 0.8194 0.081 Uiso 1 1 calc R . .
C15 C 0.03962(15) -0.0104(5) 1.1760(2) 0.0668(10) Uani 1 1 d . . .
H15 H 0.0313 0.0212 1.2166 0.080 Uiso 1 1 calc R . .
C19 C 0.07653(12) -0.1297(3) 0.98863(16) 0.0413(7) Uani 1 1 d . . .
Cl6 Cl 0.07442(4) 0.38936(9) 1.01513(5) 0.0660(3) Uani 1 1 d . . .
Cl5 Cl 0.20993(4) 0.15329(10) 1.10202(6) 0.0748(3) Uani 1 1 d . . .
N6 N 0.09870(11) -0.0193(2) 0.96475(13) 0.0441(6) Uani 1 1 d . . .
N5 N 0.07289(10) 0.0445(3) 1.07818(14) 0.0474(6) Uani 1 1 d . . .
N7 N 0.11757(11) -0.0343(3) 0.90595(13) 0.0479(6) Uani 1 1 d . . .
H7A H 0.1140 -0.1147 0.8820 0.057 Uiso 1 1 calc R . .
N8 N 0.06620(12) -0.2619(3) 0.95931(15) 0.0608(8) Uani 1 1 d . . .
H8A H 0.0743 -0.2812 0.9207 0.073 Uiso 1 1 calc R . .
H8B H 0.0514 -0.3283 0.9788 0.073 Uiso 1 1 calc R . .
N9 N 0.35818(12) 0.1187(3) 0.19156(15) 0.0581(7) Uani 1 1 d . . .
N10 N 0.17740(13) 0.5652(3) 0.80746(17) 0.0642(8) Uani 1 1 d . . .
C29 C 0.34590(15) 0.0229(4) 0.1390(2) 0.0581(9) Uani 1 1 d . . .
C30 C 0.2099(2) 0.4306(4) 0.8123(3) 0.0987(15) Uani 1 1 d . . .
H30A H 0.2024 0.3664 0.8471 0.148 Uiso 1 1 calc R . .
H30B H 0.2503 0.4526 0.8274 0.148 Uiso 1 1 calc R . .
H30C H 0.1983 0.3837 0.7657 0.148 Uiso 1 1 calc R . .
C28 C 0.3467(2) 0.0908(5) 0.2585(2) 0.0944(14) Uani 1 1 d . . .
H28A H 0.3177 0.1573 0.2623 0.142 Uiso 1 1 calc R . .
H28B H 0.3815 0.1044 0.2990 0.142 Uiso 1 1 calc R . .
H28C H 0.3334 -0.0080 0.2584 0.142 Uiso 1 1 calc R . .
C31 C 0.1866(2) 0.6784(4) 0.7623(3) 0.0908(14) Uani 1 1 d . . .
H31A H 0.1585 0.7541 0.7569 0.136 Uiso 1 1 calc R . .
H31B H 0.1831 0.6387 0.7156 0.136 Uiso 1 1 calc R . .
H31C H 0.2246 0.7184 0.7842 0.136 Uiso 1 1 calc R . .
C32 C 0.14158(19) 0.5807(5) 0.8451(2) 0.0701(11) Uani 1 1 d . . .
C27 C 0.3782(2) 0.2628(5) 0.1802(3) 0.1037(15) Uani 1 1 d . . .
H27A H 0.4196 0.2632 0.1960 0.156 Uiso 1 1 calc R . .
H27B H 0.3652 0.3335 0.2076 0.156 Uiso 1 1 calc R . .
H27C H 0.3631 0.2870 0.1296 0.156 Uiso 1 1 calc R . .
O3 O 0.35350(11) 0.0409(3) 0.08012(13) 0.0704(7) Uani 1 1 d . . .
O4 O 0.11194(12) 0.6910(3) 0.84332(14) 0.0773(8) Uani 1 1 d . . .
O2 O 0.14431(12) 0.2023(2) 0.92185(14) 0.0741(8) Uani 1 1 d . . .
Cl3 Cl 0.47551(4) 0.85658(8) 0.37667(5) 0.0616(2) Uani 1 1 d . . .
H29 H 0.3289(14) -0.072(4) 0.1464(17) 0.066(10) Uiso 1 1 d . . .
H30 H 0.1338(18) 0.485(5) 0.873(2) 0.121(16) Uiso 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
Zn2 N6 2.078(2) . ?
Zn2 N5 2.198(2) . ?
Zn2 Cl5 2.2281(10) . ?
Zn2 O2 2.250(2) . ?
Zn2 Cl6 2.2493(9) . ?
Zn1 N2 2.070(2) . ?
Zn1 N1 2.223(2) . ?
Zn1 Cl2 2.2306(10) . ?
Zn1 O1 2.250(2) . ?
Zn1 Cl3 2.2622(9) . ?
N1 C5 1.339(4) . ?
N1 C1 1.340(4) . ?
N3 C7 1.349(4) . ?
N3 N2 1.390(3) . ?
N4 C6 1.334(3) . ?
N2 C6 1.292(3) . ?
C7 O1 1.239(3) . ?
C7 C8 1.493(4) . ?
C5 C4 1.379(4) . ?
C5 C6 1.498(4) . ?
C8 C13 1.386(4) . ?
C8 C9 1.400(4) . ?
C4 C3 1.389(4) . ?
C2 C3 1.361(5) . ?
C2 C1 1.369(4) . ?
C10 C11 1.362(6) . ?
C10 C9 1.377(4) . ?
C12 C11 1.374(6) . ?
C12 C13 1.392(5) . ?
C13 Cl1 1.735(4) . ?
Cl4 C26 1.747(4) . ?
C18 N5 1.348(4) . ?
C18 C17 1.388(4) . ?
C18 C19 1.491(4) . ?
C21 C26 1.382(4) . ?
C21 C22 1.390(5) . ?
C21 C20 1.493(4) . ?
C22 C23 1.373(5) . ?
C17 C16 1.367(5) . ?
C24 C23 1.378(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.390(4) . ?
C20 O2 1.238(4) . ?
C20 N7 1.338(4) . ?
C14 N5 1.334(4) . ?
C14 C15 1.377(5) . ?
C16 C15 1.358(5) . ?
C19 N6 1.305(3) . ?
C19 N8 1.324(4) . ?
N6 N7 1.383(3) . ?
N9 C29 1.307(4) . ?
N9 C27 1.448(5) . ?
N9 C28 1.451(4) . ?
N10 C32 1.330(5) . ?
N10 C31 1.427(4) . ?
N10 C30 1.452(4) . ?
C29 O3 1.237(4) . ?
C32 O4 1.238(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Zn2 N5 73.84(9) . . ?
N6 Zn2 Cl5 108.82(7) . . ?
N5 Zn2 Cl5 100.08(7) . . ?
N6 Zn2 O2 73.30(9) . . ?
N5 Zn2 O2 146.13(9) . . ?
Cl5 Zn2 O2 98.03(8) . . ?
N6 Zn2 Cl6 132.26(7) . . ?
N5 Zn2 Cl6 99.26(7) . . ?
Cl5 Zn2 Cl6 118.84(4) . . ?
O2 Zn2 Cl6 96.68(7) . . ?
N2 Zn1 N1 73.71(9) . . ?
N2 Zn1 Cl2 125.33(7) . . ?
N1 Zn1 Cl2 98.78(7) . . ?
N2 Zn1 O1 73.60(9) . . ?
N1 Zn1 O1 147.25(9) . . ?
Cl2 Zn1 O1 98.41(7) . . ?
N2 Zn1 Cl3 116.32(7) . . ?
N1 Zn1 Cl3 99.40(7) . . ?
Cl2 Zn1 Cl3 118.33(4) . . ?
O1 Zn1 Cl3 96.62(6) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Zn1 115.16(18) . . ?
C1 N1 Zn1 127.0(2) . . ?
C7 N3 N2 115.5(2) . . ?
C6 N2 N3 120.5(2) . . ?
C6 N2 Zn1 122.4(2) . . ?
N3 N2 Zn1 116.33(17) . . ?
O1 C7 N3 121.0(3) . . ?
O1 C7 C8 122.5(3) . . ?
N3 C7 C8 116.5(3) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 114.2(2) . . ?
C4 C5 C6 123.6(3) . . ?
N2 C6 N4 126.9(3) . . ?
N2 C6 C5 114.1(3) . . ?
N4 C6 C5 119.0(3) . . ?
C13 C8 C9 117.6(3) . . ?
C13 C8 C7 122.1(3) . . ?
C9 C8 C7 120.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
C3 C2 C1 119.1(3) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C12 C13 119.9(4) . . ?
C10 C9 C8 121.4(3) . . ?
C2 C3 C4 119.0(3) . . ?
N1 C1 C2 123.1(3) . . ?
C10 C11 C12 120.5(3) . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 Cl1 121.1(3) . . ?
C12 C13 Cl1 118.1(3) . . ?
C7 O1 Zn1 112.94(18) . . ?
N5 C18 C17 121.2(3) . . ?
N5 C18 C19 114.7(2) . . ?
C17 C18 C19 124.1(3) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C20 123.6(3) . . ?
C22 C21 C20 118.1(3) . . ?
C23 C22 C21 121.4(4) . . ?
C16 C17 C18 118.7(3) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 C26 118.8(3) . . ?
O2 C20 N7 121.8(3) . . ?
O2 C20 C21 121.3(3) . . ?
N7 C20 C21 116.8(3) . . ?
N5 C14 C15 122.0(3) . . ?
C21 C26 C25 121.2(3) . . ?
C21 C26 Cl4 120.5(3) . . ?
C25 C26 Cl4 118.3(3) . . ?
C15 C16 C17 120.1(3) . . ?
C22 C23 C24 119.3(4) . . ?
C16 C15 C14 119.0(3) . . ?
N6 C19 N8 126.3(3) . . ?
N6 C19 C18 113.3(2) . . ?
N8 C19 C18 120.4(3) . . ?
C19 N6 N7 121.1(2) . . ?
C19 N6 Zn2 121.9(2) . . ?
N7 N6 Zn2 116.09(17) . . ?
C14 N5 C18 118.9(3) . . ?
C14 N5 Zn2 125.4(2) . . ?
C18 N5 Zn2 114.90(19) . . ?
C20 N7 N6 115.2(2) . . ?
C29 N9 C27 119.3(3) . . ?
C29 N9 C28 121.9(3) . . ?
C27 N9 C28 118.5(3) . . ?
C32 N10 C31 122.4(3) . . ?
C32 N10 C30 120.3(3) . . ?
C31 N10 C30 117.2(3) . . ?
O3 C29 N9 125.1(4) . . ?
O4 C32 N10 124.3(4) . . ?
C20 O2 Zn2 112.06(19) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.062
