# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1460775'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Cl2 Hg N2 O'
_chemical_formula_weight         533.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1083(12)
_cell_length_b                   8.6160(12)
_cell_length_c                   12.2991(18)
_cell_angle_alpha                77.039(4)
_cell_angle_beta                 87.533(4)
_cell_angle_gamma                82.928(4)
_cell_volume                     830.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5611
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    9.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2165
_exptl_absorpt_correction_T_max  0.2380
_exptl_absorpt_process_details   SADABS

_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5611
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2920
_reflns_number_gt                2255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0289P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2920
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_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
Hg1 Hg 0.35153(5) 0.31529(5) 0.29301(3) 0.03251(17) Uani 1 1 d . . .
Cl1 Cl 0.4659(4) 0.5282(3) 0.3470(2) 0.0513(8) Uani 1 1 d . . .
Cl2 Cl 0.1203(3) 0.3688(3) 0.1668(2) 0.0495(8) Uani 1 1 d . . .
O1 O 0.6158(8) 0.3074(7) 0.1566(6) 0.0393(18) Uani 1 1 d . . .
N1 N 0.2798(9) 0.1179(8) 0.4530(6) 0.0246(18) Uani 1 1 d . . .
N2 N 0.4735(8) 0.0612(8) 0.2704(6) 0.0225(17) Uani 1 1 d . . .
C1 C 0.3240(11) -0.0317(11) 0.4413(7) 0.027(2) Uani 1 1 d . . .
C2 C 0.2707(11) -0.1630(10) 0.5168(7) 0.027(2) Uani 1 1 d . . .
H2A H 0.3038 -0.2660 0.5065 0.033 Uiso 1 1 calc R . .
C3 C 0.1721(10) -0.1422(10) 0.6041(7) 0.026(2) Uani 1 1 d . . .
H3A H 0.1360 -0.2298 0.6542 0.031 Uiso 1 1 calc R . .
C4 C 0.1241(10) 0.0154(11) 0.6185(7) 0.024(2) Uani 1 1 d . . .
C5 C 0.1832(10) 0.1459(11) 0.5413(7) 0.024(2) Uani 1 1 d . . .
C6 C 0.0213(10) 0.0511(11) 0.7088(7) 0.028(2) Uani 1 1 d . . .
H6A H -0.0188 -0.0325 0.7606 0.034 Uiso 1 1 calc R . .
C7 C -0.0194(13) 0.2033(12) 0.7211(8) 0.042(3) Uani 1 1 d . . .
H7A H -0.0902 0.2247 0.7788 0.051 Uiso 1 1 calc R . .
C8 C 0.0482(11) 0.3308(12) 0.6439(8) 0.036(3) Uani 1 1 d . . .
H8A H 0.0247 0.4349 0.6544 0.043 Uiso 1 1 calc R . .
C9 C 0.1469(12) 0.3039(10) 0.5549(8) 0.032(2) Uani 1 1 d . . .
H9A H 0.1886 0.3884 0.5048 0.038 Uiso 1 1 calc R . .
C10 C 0.4330(11) -0.0547(11) 0.3450(8) 0.029(2) Uani 1 1 d . . .
H10A H 0.4729 -0.1585 0.3393 0.035 Uiso 1 1 calc R . .
C11 C 0.5746(11) 0.0403(11) 0.1781(8) 0.027(2) Uani 1 1 d . . .
C12 C 0.6511(11) 0.1723(11) 0.1174(8) 0.032(2) Uani 1 1 d . . .
C13 C 0.7529(12) 0.1576(12) 0.0280(8) 0.039(3) Uani 1 1 d . . .
H13A H 0.8032 0.2451 -0.0114 0.047 Uiso 1 1 calc R . .
C14 C 0.7811(13) 0.0120(12) -0.0036(8) 0.041(3) Uani 1 1 d . . .
H14A H 0.8506 0.0028 -0.0645 0.049 Uiso 1 1 calc R . .
C15 C 0.7091(12) -0.1176(11) 0.0526(8) 0.035(3) Uani 1 1 d . . .
H15A H 0.7300 -0.2145 0.0304 0.042 Uiso 1 1 calc R . .
C16 C 0.6052(12) -0.1050(11) 0.1427(8) 0.037(3) Uani 1 1 d . . .
H16A H 0.5547 -0.1935 0.1803 0.044 Uiso 1 1 calc R . .
C17 C 0.6843(13) 0.4491(11) 0.0959(9) 0.048(3) Uani 1 1 d . . .
H17A H 0.6516 0.5361 0.1322 0.072 Uiso 1 1 calc R . .
H17B H 0.6435 0.4772 0.0211 0.072 Uiso 1 1 calc R . .
H17C H 0.8033 0.4285 0.0940 0.072 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
Hg1 N2 2.359(7) . ?
Hg1 Cl1 2.384(3) . ?
Hg1 N1 2.397(7) . ?
Hg1 Cl2 2.419(3) . ?
Hg1 O1 2.668(6) . ?
O1 C12 1.351(10) . ?
O1 C17 1.442(11) . ?
N1 C1 1.333(11) . ?
N1 C5 1.359(10) . ?
N2 C10 1.261(11) . ?
N2 C11 1.403(10) . ?
C1 C2 1.394(12) . ?
C1 C10 1.481(12) . ?
C2 C3 1.343(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.414(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.418(12) . ?
C4 C6 1.426(11) . ?
C5 C9 1.402(11) . ?
C6 C7 1.353(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.429(13) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(12) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.406(11) . ?
C11 C12 1.411(13) . ?
C12 C13 1.366(13) . ?
C13 C14 1.384(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.358(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.378(12) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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 Hg1 Cl1 131.60(18) . . ?
N2 Hg1 N1 71.7(2) . . ?
Cl1 Hg1 N1 111.12(18) . . ?
N2 Hg1 Cl2 101.94(18) . . ?
Cl1 Hg1 Cl2 121.09(10) . . ?
N1 Hg1 Cl2 107.20(18) . . ?
N2 Hg1 O1 62.8(2) . . ?
Cl1 Hg1 O1 85.32(16) . . ?
N1 Hg1 O1 129.2(2) . . ?
Cl2 Hg1 O1 103.11(16) . . ?
C12 O1 C17 117.4(8) . . ?
C12 O1 Hg1 115.9(5) . . ?
C17 O1 Hg1 123.4(5) . . ?
C1 N1 C5 120.3(8) . . ?
C1 N1 Hg1 112.7(6) . . ?
C5 N1 Hg1 126.3(6) . . ?
C10 N2 C11 122.8(8) . . ?
C10 N2 Hg1 114.3(6) . . ?
C11 N2 Hg1 122.7(6) . . ?
N1 C1 C2 121.6(9) . . ?
N1 C1 C10 117.8(8) . . ?
C2 C1 C10 120.7(8) . . ?
C3 C2 C1 120.7(9) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 C6 123.4(8) . . ?
C5 C4 C6 117.5(8) . . ?
N1 C5 C9 118.9(8) . . ?
N1 C5 C4 119.6(8) . . ?
C9 C5 C4 121.5(8) . . ?
C7 C6 C4 121.7(9) . . ?
C7 C6 H6A 119.1 . . ?
C4 C6 H6A 119.1 . . ?
C6 C7 C8 118.9(9) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 121.9(9) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C5 118.3(9) . . ?
C8 C9 H9A 120.8 . . ?
C5 C9 H9A 120.8 . . ?
N2 C10 C1 122.5(8) . . ?
N2 C10 H10A 118.7 . . ?
C1 C10 H10A 118.7 . . ?
N2 C11 C16 123.9(9) . . ?
N2 C11 C12 118.2(8) . . ?
C16 C11 C12 117.9(9) . . ?
O1 C12 C13 125.1(9) . . ?
O1 C12 C11 114.4(8) . . ?
C13 C12 C11 120.5(9) . . ?
C12 C13 C14 119.8(10) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 119.9(9) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 120.6(9) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.204
####################################################################### 
# 
# 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 1460774'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Cl2 N2 O Zn'
_chemical_formula_weight         398.59

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'
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   'P21/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                   7.4923(18)
_cell_length_b                   15.272(4)
_cell_length_c                   15.500(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.715(11)
_cell_angle_gamma                90.00
_cell_volume                     1636.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8376
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_T_max  0.8380
_exptl_absorpt_process_details   ?

_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8376
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.1787
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2829
_reflns_number_gt                1380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0449P)²+0.0000P] 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         2829
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_restrained_S_all      0.844
_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 0.84338(12) 0.15090(5) 0.04763(5) 0.0277(3) Uani 1 1 d . . .
Cl1 Cl 0.6177(3) 0.22294(12) 0.07943(13) 0.0365(5) Uani 1 1 d . . .
Cl2 Cl 1.1055(3) 0.22609(13) 0.06021(12) 0.0405(6) Uani 1 1 d . . .
O1 O 0.7069(7) 0.1937(3) -0.1133(3) 0.0343(13) Uani 1 1 d . . .
N1 N 0.9493(7) 0.0465(4) 0.1459(4) 0.0258(14) Uani 1 1 d . . .
N2 N 0.7242(7) 0.0429(4) -0.0358(4) 0.0234(14) Uani 1 1 d . . .
C1 C 0.8849(9) -0.0316(5) 0.1077(5) 0.0261(17) Uani 1 1 d . . .
C2 C 0.9278(10) -0.1104(5) 0.1569(5) 0.036(2) Uani 1 1 d . . .
H2A H 0.8797 -0.1631 0.1270 0.043 Uiso 1 1 calc R . .
C3 C 1.0448(10) -0.1081(5) 0.2522(5) 0.041(2) Uani 1 1 d . . .
H3A H 1.0772 -0.1595 0.2871 0.049 Uiso 1 1 calc R . .
C4 C 1.1112(10) -0.0285(5) 0.2933(5) 0.0332(19) Uani 1 1 d . . .
C5 C 1.0651(10) 0.0494(5) 0.2408(5) 0.0310(19) Uani 1 1 d . . .
C6 C 1.2259(11) -0.0204(6) 0.3912(5) 0.048(2) Uani 1 1 d . . .
H6A H 1.2604 -0.0700 0.4288 0.058 Uiso 1 1 calc R . .
C7 C 1.2839(12) 0.0595(7) 0.4288(6) 0.057(3) Uani 1 1 d . . .
H7A H 1.3579 0.0637 0.4925 0.068 Uiso 1 1 calc R . .
C8 C 1.2370(11) 0.1361(6) 0.3756(5) 0.050(2) Uani 1 1 d . . .
H8A H 1.2792 0.1900 0.4040 0.060 Uiso 1 1 calc R . .
C9 C 1.1286(10) 0.1318(5) 0.2813(5) 0.040(2) Uani 1 1 d . . .
H9 H 1.0978 0.1824 0.2451 0.048 Uiso 1 1 calc R . .
C10 C 0.7554(9) -0.0316(5) 0.0077(5) 0.0303(19) Uani 1 1 d . . .
H10A H 0.6984 -0.0829 -0.0228 0.036 Uiso 1 1 calc R . .
C11 C 0.5965(9) 0.0501(4) -0.1316(4) 0.0215(17) Uani 1 1 d . . .
C12 C 0.5839(10) 0.1334(4) -0.1711(5) 0.0271(18) Uani 1 1 d . . .
C13 C 0.4582(9) 0.1497(5) -0.2625(4) 0.0297(17) Uani 1 1 d . . .
H13A H 0.4497 0.2050 -0.2887 0.036 Uiso 1 1 calc R . .
C14 C 0.3474(10) 0.0821(5) -0.3127(5) 0.0317(19) Uani 1 1 d . . .
H14A H 0.2605 0.0925 -0.3735 0.038 Uiso 1 1 calc R . .
C15 C 0.3599(10) -0.0014(5) -0.2761(5) 0.0323(19) Uani 1 1 d . . .
H15A H 0.2841 -0.0463 -0.3126 0.039 Uiso 1 1 calc R . .
C16 C 0.4848(10) -0.0179(5) -0.1855(5) 0.033(2) Uani 1 1 d . . .
H16A H 0.4944 -0.0739 -0.1605 0.039 Uiso 1 1 calc R . .
C17 C 0.7022(11) 0.2805(4) -0.1471(5) 0.044(2) Uani 1 1 d . . .
H17A H 0.6405 0.2807 -0.2141 0.066 Uiso 1 1 calc R . .
H17B H 0.8320 0.3022 -0.1285 0.066 Uiso 1 1 calc R . .
H17C H 0.6311 0.3174 -0.1215 0.066 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 2.073(5) . ?
Zn1 N1 2.135(5) . ?
Zn1 Cl2 2.218(2) . ?
Zn1 Cl1 2.226(2) . ?
Zn1 O1 2.393(4) . ?
O1 C12 1.365(7) . ?
O1 C17 1.421(7) . ?
N1 C1 1.337(8) . ?
N1 C5 1.389(8) . ?
N2 C10 1.296(8) . ?
N2 C11 1.427(8) . ?
C1 C2 1.394(9) . ?
C1 C10 1.477(9) . ?
C2 C3 1.396(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.407(9) . ?
C4 C6 1.432(9) . ?
C5 C9 1.406(9) . ?
C6 C7 1.350(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.396(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.371(9) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.392(8) . ?
C11 C12 1.398(9) . ?
C12 C13 1.387(8) . ?
C13 C14 1.364(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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 78.6(2) . . ?
N2 Zn1 Cl2 128.33(16) . . ?
N1 Zn1 Cl2 104.57(15) . . ?
N2 Zn1 Cl1 110.51(15) . . ?
N1 Zn1 Cl1 108.40(15) . . ?
Cl2 Zn1 Cl1 116.56(8) . . ?
N2 Zn1 O1 70.08(18) . . ?
N1 Zn1 O1 147.08(19) . . ?
Cl2 Zn1 O1 87.57(12) . . ?
Cl1 Zn1 O1 92.32(13) . . ?
C12 O1 C17 118.3(5) . . ?
C12 O1 Zn1 114.1(4) . . ?
C17 O1 Zn1 125.3(4) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Zn1 112.2(4) . . ?
C5 N1 Zn1 129.8(5) . . ?
C10 N2 C11 121.5(6) . . ?
C10 N2 Zn1 115.2(4) . . ?
C11 N2 Zn1 122.8(4) . . ?
N1 C1 C2 124.0(6) . . ?
N1 C1 C10 116.3(6) . . ?
C2 C1 C10 119.6(7) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 118.6(7) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 C6 122.0(7) . . ?
C5 C4 C6 117.0(7) . . ?
N1 C5 C4 120.0(7) . . ?
N1 C5 C9 117.8(7) . . ?
C4 C5 C9 122.2(7) . . ?
C7 C6 C4 119.8(8) . . ?
C7 C6 H6A 120.1 . . ?
C4 C6 H6A 120.1 . . ?
C6 C7 C8 122.5(8) . . ?
C6 C7 H7A 118.7 . . ?
C8 C7 H7A 118.7 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C5 118.6(8) . . ?
C8 C9 H9 120.7 . . ?
C5 C9 H9 120.7 . . ?
N2 C10 C1 117.3(6) . . ?
N2 C10 H10A 121.3 . . ?
C1 C10 H10A 121.3 . . ?
C16 C11 C12 119.5(6) . . ?
C16 C11 N2 125.0(6) . . ?
C12 C11 N2 115.5(6) . . ?
O1 C12 C13 124.7(6) . . ?
O1 C12 C11 114.3(6) . . ?
C13 C12 C11 121.0(6) . . ?
C14 C13 C12 118.1(7) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C11 119.3(7) . . ?
C15 C16 H16A 120.3 . . ?
C11 C16 H16A 120.3 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.128
