# 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 2018

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1569615'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;
#=====================================================================

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        CV
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 N2 O4, 6(H2 O)'
_chemical_formula_sum            'C16 H28 N2 O10'
_chemical_formula_weight         408.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   15.239(16)
_cell_length_b                   7.250(7)
_cell_length_c                   18.806(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.75(11)
_cell_angle_gamma                90
_cell_volume                     2063(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1544
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.3

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            10523
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.660
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2379
_reflns_number_gt                1121
_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       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1069P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2379
_refine_ls_number_parameters     145
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.000
_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
O1 O 0.53630(12) 0.2576(3) 0.18761(10) 0.0588(6) Uani 1 1 d . . . . .
O2 O 0.42701(13) 0.3506(3) 0.10791(10) 0.0668(6) Uani 1 1 d . . . . .
N1 N 0.38221(13) 0.2758(3) 0.35860(10) 0.0420(5) Uani 1 1 d . . . . .
C1 C 0.34818(16) 0.4339(3) 0.38036(13) 0.0508(7) Uani 1 1 d . . . . .
H1 H 0.3606 0.5442 0.3584 0.061 Uiso 1 1 calc R U . . .
C2 C 0.29488(17) 0.4353(3) 0.43502(13) 0.0512(7) Uani 1 1 d . . . . .
H2 H 0.2710 0.5458 0.4489 0.061 Uiso 1 1 calc R U . . .
C3 C 0.27689(15) 0.2722(3) 0.46914(12) 0.0372(6) Uani 1 1 d . . . . .
C4 C 0.31198(16) 0.1101(3) 0.44430(12) 0.0466(6) Uani 1 1 d . . . . .
H4 H 0.2998 -0.0021 0.4649 0.056 Uiso 1 1 calc R U . . .
C5 C 0.36433(16) 0.1145(3) 0.38979(12) 0.0462(6) Uani 1 1 d . . . . .
H5 H 0.3877 0.0053 0.3742 0.055 Uiso 1 1 calc R U . . .
C6 C 0.44288(17) 0.2799(4) 0.30160(13) 0.0485(7) Uani 1 1 d . . . . .
H6A H 0.4773 0.1670 0.3039 0.058 Uiso 1 1 calc R U . . .
H6B H 0.4836 0.3823 0.3106 0.058 Uiso 1 1 calc R U . . .
C7 C 0.39397(17) 0.2992(4) 0.22762(13) 0.0498(7) Uani 1 1 d . . . . .
H7A H 0.3600 0.4127 0.2249 0.060 Uiso 1 1 calc R U . . .
H7B H 0.3530 0.1973 0.2185 0.060 Uiso 1 1 calc R U . . .
C8 C 0.45813(18) 0.3016(3) 0.16964(13) 0.0433(6) Uani 1 1 d . . . . .
O1W O 0.68171(16) 0.3279(3) 0.28442(12) 0.0814(7) Uani 1 1 d D . . . .
H1WA H 0.701(2) 0.220(2) 0.2932(18) 0.098 Uiso 1 1 d D U . . .
H1WB H 0.6376(17) 0.310(4) 0.2520(16) 0.098 Uiso 1 1 d D U . . .
O3W O 0.51921(18) 0.1828(3) 0.00204(13) 0.0843(7) Uani 1 1 d D . . . .
H3WA H 0.500(2) 0.245(4) 0.0356(15) 0.101 Uiso 1 1 d D U . . .
H3WB H 0.5661(15) 0.237(5) -0.0075(18) 0.101 Uiso 1 1 d D U . . .
O2W O 0.14708(15) 0.8075(3) 0.41972(12) 0.0693(6) Uani 1 1 d D . . . .
H2WA H 0.1986(10) 0.819(5) 0.4395(14) 0.083 Uiso 1 1 d D U . . .
H2WB H 0.1495(19) 0.766(4) 0.3785(8) 0.083 Uiso 1 1 d D 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
O1 C8 1.241(3) . ?
O2 C8 1.253(3) . ?
N1 C1 1.342(3) . ?
N1 C5 1.350(3) . ?
N1 C6 1.496(3) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(3) . ?
C3 C3 1.498(4) 2_556 ?
C4 C5 1.371(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.506(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.548(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O1W H1WA 0.844(10) . ?
O1W H1WB 0.862(10) . ?
O3W H3WA 0.857(10) . ?
O3W H3WB 0.853(10) . ?
O2W H2WA 0.833(10) . ?
O2W H2WB 0.836(10) . ?

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
C1 N1 C5 120.2(2) . . ?
C1 N1 C6 119.7(2) . . ?
C5 N1 C6 120.1(2) . . ?
N1 C1 C2 121.0(2) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.3(2) . . ?
C2 C3 C3 120.95(14) . 2_556 ?
C4 C3 C3 121.74(14) . 2_556 ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 C7 112.5(2) . . ?
N1 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 111.5(2) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O1 C8 O2 124.9(2) . . ?
O1 C8 C7 118.1(2) . . ?
O2 C8 C7 117.0(2) . . ?
H1WA O1W H1WB 103(2) . . ?
H3WA O3W H3WB 107(2) . . ?
H2WA O2W H2WB 108(2) . . ?

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
C5 N1 C1 C2 0.4(4) . . . . ?
C6 N1 C1 C2 -177.3(2) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C3 176.9(3) . . . 2_556 ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C3 C4 C5 -177.1(3) 2_556 . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
C6 N1 C5 C4 177.1(2) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C1 N1 C6 C7 -78.9(3) . . . . ?
C5 N1 C6 C7 103.5(3) . . . . ?
N1 C6 C7 C8 -179.6(2) . . . . ?
C6 C7 C8 O1 11.8(3) . . . . ?
C6 C7 C8 O2 -167.3(2) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.083

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1821799'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;
#=====================================================================    

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H8 Cl2 N O2 Zn'
_chemical_formula_sum            'C8 H8 Cl2 N O2 Zn'
_chemical_formula_weight         286.42

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'

_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'

_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.
;

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'

_cell_length_a                   6.7262(19)
_cell_length_b                   12.841(4)
_cell_length_c                   12.304(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.395(5)
_cell_angle_gamma                90
_cell_volume                     1059.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2582
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    2.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            10982
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2433
_reflns_number_gt                1883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.990

_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       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0306P)²+0.7005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2433
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003

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 0.07130(4) 0.50592(2) 0.34986(2) 0.03461(10) Uani 1 1 d . . . . .
Cl2 Cl 0.27191(12) 0.59005(6) 0.24285(7) 0.0535(2) Uani 1 1 d . . . . .
Cl1 Cl -0.10423(14) 0.37018(6) 0.28560(7) 0.0596(2) Uani 1 1 d . . . . .
O2 O 0.0966(3) 0.37613(15) 0.60871(17) 0.0483(5) Uani 1 1 d . . . . .
N1 N 0.6741(3) 0.21373(15) 0.48093(17) 0.0333(5) Uani 1 1 d . . . . .
O1 O 0.2456(3) 0.45324(14) 0.47487(16) 0.0439(5) Uani 1 1 d . . . . .
C18 C 0.2226(4) 0.37911(19) 0.5392(2) 0.0349(6) Uani 1 1 d . . . . .
C13 C 0.9306(4) 0.04543(18) 0.4960(2) 0.0297(5) Uani 1 1 d . . . . .
C14 C 0.9128(4) 0.11206(19) 0.5837(2) 0.0397(6) Uani 1 1 d . . . . .
H14A H 0.9889 0.1008 0.6490 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8180(4) 0.0688(2) 0.3999(2) 0.0468(7) Uani 1 1 d . . . . .
H12A H 0.8274 0.0269 0.3389 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6927(4) 0.1534(2) 0.3941(3) 0.0479(7) Uani 1 1 d . . . . .
H11A H 0.6199 0.1688 0.3287 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3559(4) 0.2854(2) 0.5338(3) 0.0471(7) Uani 1 1 d . . . . .
H17A H 0.2802 0.2288 0.4987 0.056 Uiso 1 1 calc R U . . .
H17B H 0.3982 0.2635 0.6074 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7823(4) 0.1949(2) 0.5739(2) 0.0420(6) Uani 1 1 d . . . . .
H15A H 0.7696 0.2384 0.6334 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5370(4) 0.3056(2) 0.4730(2) 0.0394(6) Uani 1 1 d . . . . .
H16A H 0.4966 0.3195 0.3970 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6065 0.3665 0.5031 0.047 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 O2 1.9791(18) 3_566 ?
Zn1 O1 1.9803(19) . ?
Zn1 Cl1 2.2168(9) . ?
Zn1 Cl2 2.2346(8) . ?
O2 C18 1.250(3) . ?
O2 Zn1 1.9791(18) 3_566 ?
N1 C15 1.330(3) . ?
N1 C11 1.333(3) . ?
N1 C16 1.496(3) . ?
O1 C18 1.255(3) . ?
C18 C17 1.505(3) . ?
C13 C14 1.390(3) . ?
C13 C12 1.387(4) . ?
C13 C13 1.493(5) 3_756 ?
C14 C15 1.379(4) . ?
C14 H14A 0.9300 . ?
C12 C11 1.373(4) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C17 C16 1.500(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

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
O2 Zn1 O1 112.14(9) 3_566 . ?
O2 Zn1 Cl1 113.26(7) 3_566 . ?
O1 Zn1 Cl1 106.01(6) . . ?
O2 Zn1 Cl2 99.44(6) 3_566 . ?
O1 Zn1 Cl2 105.94(6) . . ?
Cl1 Zn1 Cl2 119.94(4) . . ?
C18 O2 Zn1 125.66(17) . 3_566 ?
C15 N1 C11 120.3(2) . . ?
C15 N1 C16 119.6(2) . . ?
C11 N1 C16 120.1(2) . . ?
C18 O1 Zn1 130.90(18) . . ?
O2 C18 O1 125.3(2) . . ?
O2 C18 C17 116.3(2) . . ?
O1 C18 C17 118.4(2) . . ?
C14 C13 C12 117.0(2) . . ?
C14 C13 C13 121.3(3) . 3_756 ?
C12 C13 C13 121.6(3) . 3_756 ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
N1 C11 C12 120.8(3) . . ?
N1 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C18 C17 C16 113.2(2) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
N1 C15 C14 121.2(2) . . ?
N1 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
N1 C16 C17 110.6(2) . . ?
N1 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.064


_chemical_properties_physical    Photo-sensitive
