# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1-223K
_database_code_depnum_ccdc_archive 'CCDC 1563503'
_audit_update_record             
;
2017-10-22 deposited with the CCDC.
2017-11-01 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         '2(C4 H11 Cl N), Cl4 Zn'
_chemical_formula_sum            'C8 H22 Cl6 N2 Zn'
_chemical_formula_weight         424.37

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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.940(7)
_cell_length_b                   16.574(14)
_cell_length_c                   12.013(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1780(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4501
_cell_measurement_theta_min      1.6953
_cell_measurement_theta_max      27.7317

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.264
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10183
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3158
_reflns_number_gt                2424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3150
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.009
_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 0.26063(11) 0.14161(5) 0.22796(6) 0.0345(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2080(3) 0.27013(12) 0.27682(19) 0.0654(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1115(3) 0.05420(13) 0.31950(17) 0.0507(7) Uani 1 1 d . . . . .
Cl3 Cl 0.2311(3) 0.12045(11) 0.04318(13) 0.0452(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5028(2) 0.11892(14) 0.2725(2) 0.0603(7) Uani 1 1 d . . . . .
Cl5 Cl 0.2840(3) 0.54123(13) 0.8784(2) 0.0644(7) Uani 1 1 d . . . . .
Cl6 Cl 0.3390(3) 0.29905(14) 0.5943(2) 0.0645(8) Uani 1 1 d . . . . .
C1 C 0.3205(9) 0.4382(4) 0.8871(6) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.4241 0.4290 0.8703 0.045 Uiso 1 1 d R U . . .
H1B H 0.2617 0.4103 0.8324 0.045 Uiso 1 1 d R U . . .
C2 C 0.3252(10) 0.3181(4) 0.9892(7) 0.064(3) Uani 1 1 d . . . . .
H2A H 0.4296 0.3133 0.9718 0.095 Uiso 1 1 d R U . . .
H2B H 0.3050 0.2912 1.0584 0.095 Uiso 1 1 d R U . . .
H2C H 0.2670 0.2937 0.9311 0.095 Uiso 1 1 d R U . . .
C3 C 0.1231(10) 0.4142(5) 1.0284(7) 0.061(3) Uani 1 1 d . . . . .
H3A H 0.0637 0.3898 0.9710 0.092 Uiso 1 1 d R U . . .
H3B H 0.1020 0.3886 1.0983 0.092 Uiso 1 1 d R U . . .
H3C H 0.0993 0.4706 1.0334 0.092 Uiso 1 1 d R U . . .
C4 C 0.3792(10) 0.4426(5) 1.0877(7) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.4832 0.4362 1.0700 0.089 Uiso 1 1 d R U . . .
H4B H 0.3557 0.4990 1.0927 0.089 Uiso 1 1 d R U . . .
H4C H 0.3584 0.4170 1.1577 0.089 Uiso 1 1 d R U . . .
C5 C 0.1933(9) 0.2287(5) 0.5785(7) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.1737 0.2198 0.5009 0.054 Uiso 1 1 d R U . . .
H5B H 0.1048 0.2512 0.6114 0.054 Uiso 1 1 d R U . . .
C6 C 0.2505(12) 0.1633(4) 0.7567(5) 0.057(2) Uani 1 1 d . . . . .
H6A H 0.1645 0.1906 0.7862 0.085 Uiso 1 1 d R U . . .
H6B H 0.2617 0.1121 0.7930 0.085 Uiso 1 1 d R U . . .
H6C H 0.3382 0.1954 0.7693 0.085 Uiso 1 1 d R U . . .
C7 C 0.3576(10) 0.1097(5) 0.5856(7) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.3429 0.1019 0.5072 0.081 Uiso 1 1 d R U . . .
H7B H 0.4458 0.1416 0.5976 0.081 Uiso 1 1 d R U . . .
H7C H 0.3694 0.0582 0.6213 0.081 Uiso 1 1 d R U . . .
C8 C 0.0894(10) 0.1005(5) 0.6220(7) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.0051 0.1284 0.6531 0.079 Uiso 1 1 d R U . . .
H8B H 0.0711 0.0895 0.5447 0.079 Uiso 1 1 d R U . . .
H8C H 0.1041 0.0506 0.6611 0.079 Uiso 1 1 d R U . . .
N1 N 0.2864(7) 0.4050(4) 0.9983(5) 0.0366(18) Uani 1 1 d . . . . .
N2 N 0.2262(8) 0.1509(4) 0.6347(5) 0.0382(17) 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 Cl2 2.255(2) . ?
Zn1 Cl1 2.259(3) . ?
Zn1 Cl4 2.261(3) . ?
Zn1 Cl3 2.263(2) . ?
Cl5 C1 1.742(7) . ?
Cl6 C5 1.759(8) . ?
C1 N1 1.476(9) . ?
C2 N1 1.487(8) . ?
C3 N1 1.512(9) . ?
C4 N1 1.493(9) . ?
C5 N2 1.485(8) . ?
C6 N2 1.495(7) . ?
C7 N2 1.482(9) . ?
C8 N2 1.490(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
Cl2 Zn1 Cl1 110.85(11) . . ?
Cl2 Zn1 Cl4 110.10(11) . . ?
Cl1 Zn1 Cl4 107.15(10) . . ?
Cl2 Zn1 Cl3 108.05(9) . . ?
Cl1 Zn1 Cl3 112.13(8) . . ?
Cl4 Zn1 Cl3 108.54(10) . . ?
N1 C1 Cl5 112.4(5) . . ?
N2 C5 Cl6 112.3(5) . . ?
C1 N1 C2 104.3(6) . . ?
C1 N1 C4 112.4(6) . . ?
C2 N1 C4 109.1(6) . . ?
C1 N1 C3 112.3(6) . . ?
C2 N1 C3 109.9(6) . . ?
C4 N1 C3 108.8(7) . . ?
C5 N2 C7 112.1(6) . . ?
C5 N2 C8 106.1(6) . . ?
C7 N2 C8 110.6(6) . . ?
C5 N2 C6 110.8(6) . . ?
C7 N2 C6 109.8(7) . . ?
C8 N2 C6 107.2(7) . . ?

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
C1 H1A Cl2 0.96 2.84 3.598(8) 136.2 3_556
C1 H1B Cl4 0.96 2.68 3.556(8) 151.9 3_456
C2 H2A Cl3 0.96 2.92 3.790(10) 151.8 3_556
C2 H2B Cl1 0.96 2.79 3.697(9) 158.8 1_556
C2 H2B Cl3 0.96 2.91 3.443(8) 116.0 1_556
C3 H3A Cl3 0.96 2.98 3.654(9) 128.0 3_456
C3 H3A Cl4 0.96 2.98 3.811(10) 145.8 3_456
C3 H3C Cl2 0.96 2.93 3.622(9) 129.7 4_556
C4 H4A Cl3 0.96 2.76 3.669(10) 157.4 3_556
C4 H4B Cl4 0.96 2.86 3.532(8) 128.0 4_656
C5 H5A Cl1 0.96 2.83 3.691(8) 149.1 .
C5 H5B Cl4 0.96 2.72 3.534(9) 142.6 3_456
C7 H7B Cl5 0.96 2.95 3.426(9) 112.1 4_646
C8 H8A Cl5 0.96 2.99 3.480(9) 113.4 4_546
C8 H8B Cl2 0.96 2.79 3.720(10) 162.7 .

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 1563504'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.
2017-11-01 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         'Cl4 Zn, 2(C4 H11 C1 N)'
_chemical_formula_sum            'C8 H22 Cl6 N2 Zn'
_chemical_formula_weight         424.37

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'
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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.140(6)
_cell_length_b                   16.708(11)
_cell_length_c                   12.008(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.347(12)
_cell_angle_gamma                90
_cell_volume                     1831(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5943
_cell_measurement_theta_min      1.6988
_cell_measurement_theta_max      27.5631

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11256
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3318
_reflns_number_gt                2617
_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 (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_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)+(0.1385P)²+4.5707P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3296
_refine_ls_number_parameters     173
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2405
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.012
_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
Zn1 Zn 0.30026(8) 0.38604(5) 0.22282(6) 0.0479(4) Uani 1 1 d D . . . .
Cl1 Cl 0.131(4) 0.3052(16) 0.294(4) 0.071(3) Uani 0.5 1 d D . P . .
Cl1' Cl 0.118(4) 0.3192(17) 0.300(4) 0.071(3) Uani 0.5 1 d D . P . .
Cl2 Cl 0.272(4) 0.5117(9) 0.290(4) 0.099(4) Uani 0.5 1 d D . P . .
Cl2' Cl 0.304(4) 0.5146(9) 0.279(4) 0.099(4) Uani 0.5 1 d D . P . .
Cl3 Cl 0.526(2) 0.344(2) 0.289(4) 0.091(5) Uani 0.5 1 d D . P . .
Cl3' Cl 0.517(2) 0.328(2) 0.273(4) 0.091(5) Uani 0.5 1 d D . P . .
Cl4 Cl 0.278(4) 0.381(3) 0.045(3) 0.075(3) Uani 0.5 1 d . . P . .
Cl4' Cl 0.256(4) 0.373(3) 0.026(3) 0.075(3) Uani 0.5 1 d . . P . .
Cl5 Cl 0.1327(4) -0.0420(2) 0.1354(3) 0.1185(11) Uani 1 1 d . . . . .
Cl6 Cl 0.7761(3) 0.19994(17) 0.0942(3) 0.1092(10) Uani 1 1 d . . . . .
C1 C 0.2782(11) 0.0147(6) 0.0873(8) 0.082(3) Uani 1 1 d . . . . .
H1A H 0.3702 -0.0107 0.1113 0.098 Uiso 1 1 calc R U . . .
H1B H 0.2712 0.0151 0.0064 0.098 Uiso 1 1 calc R U . . .
C2 C 0.3949(14) 0.1407(8) 0.0782(10) 0.107(4) Uani 1 1 d . . . . .
H2A H 0.3981 0.1952 0.1039 0.160 Uiso 1 1 calc R U . . .
H2B H 0.3776 0.1399 -0.0014 0.160 Uiso 1 1 calc R U . . .
H2C H 0.4866 0.1150 0.0982 0.160 Uiso 1 1 calc R U . . .
C3 C 0.3019(12) 0.1020(7) 0.2512(7) 0.089(3) Uani 1 1 d . . . . .
H3A H 0.3910 0.0745 0.2736 0.134 Uiso 1 1 calc R U . . .
H3B H 0.2210 0.0766 0.2845 0.134 Uiso 1 1 calc R U . . .
H3C H 0.3086 0.1568 0.2752 0.134 Uiso 1 1 calc R U . . .
C4 C 0.1321(13) 0.1373(8) 0.0992(10) 0.110(4) Uani 1 1 d . . . . .
H4A H 0.1321 0.1912 0.1267 0.165 Uiso 1 1 calc R U . . .
H4B H 0.0565 0.1073 0.1324 0.165 Uiso 1 1 calc R U . . .
H4C H 0.1144 0.1377 0.0196 0.165 Uiso 1 1 calc R U . . .
C5 C 0.8131(11) 0.2988(6) 0.1068(9) 0.0865(13) Uani 1 1 d . U . . .
H5A H 0.7504 0.3217 0.1609 0.104 Uiso 1 1 calc R U . . .
H5B H 0.9139 0.3053 0.1355 0.104 Uiso 1 1 calc R U . . .
C6 C 0.6382(10) 0.3441(6) -0.0402(9) 0.0875(14) Uani 1 1 d . U . . .
H6A H 0.6219 0.3847 -0.0962 0.131 Uiso 1 1 calc R U . . .
H6B H 0.5783 0.3548 0.0211 0.131 Uiso 1 1 calc R U . . .
H6C H 0.6131 0.2927 -0.0715 0.131 Uiso 1 1 calc R U . . .
C7 C 0.8869(11) 0.3157(7) -0.0869(9) 0.0898(14) Uani 1 1 d . U . . .
H7A H 0.8509 0.2654 -0.1157 0.135 Uiso 1 1 calc R U . . .
H7B H 0.9847 0.3089 -0.0548 0.135 Uiso 1 1 calc R U . . .
H7C H 0.8873 0.3541 -0.1464 0.135 Uiso 1 1 calc R U . . .
C8 C 0.8365(11) 0.4283(6) 0.0282(9) 0.0898(14) Uani 1 1 d . U . . .
H8A H 0.8773 0.4531 -0.0352 0.135 Uiso 1 1 calc R U . . .
H8B H 0.9087 0.4275 0.0896 0.135 Uiso 1 1 calc R U . . .
H8C H 0.7525 0.4581 0.0487 0.135 Uiso 1 1 calc R U . . .
N1 N 0.2790(6) 0.0991(4) 0.1288(5) 0.0533(14) Uani 1 1 d . . . . .
N2 N 0.7915(9) 0.3443(5) -0.0010(7) 0.0858(13) Uani 1 1 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
Zn1 Cl4 2.14(3) . ?
Zn1 Cl1' 2.250(9) . ?
Zn1 Cl2' 2.253(9) . ?
Zn1 Cl3' 2.257(9) . ?
Zn1 Cl1 2.261(10) . ?
Zn1 Cl2 2.271(10) . ?
Zn1 Cl3 2.280(10) . ?
Zn1 Cl4' 2.38(3) . ?
Cl5 C1 1.758(10) . ?
Cl6 C5 1.691(11) . ?
C1 N1 1.496(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.431(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.473(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N1 1.510(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.504(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.451(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N2 1.470(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.498(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
Cl4 Zn1 Cl1' 111.2(18) . . ?
Cl4 Zn1 Cl2' 109.7(18) . . ?
Cl1' Zn1 Cl2' 110.3(6) . . ?
Cl4 Zn1 Cl3' 106.3(17) . . ?
Cl1' Zn1 Cl3' 109.9(6) . . ?
Cl2' Zn1 Cl3' 109.4(6) . . ?
Cl4 Zn1 Cl1 109.1(18) . . ?
Cl1' Zn1 Cl1 7.0(16) . . ?
Cl2' Zn1 Cl1 117.0(16) . . ?
Cl3' Zn1 Cl1 105(2) . . ?
Cl4 Zn1 Cl2 112.8(18) . . ?
Cl1' Zn1 Cl2 102.1(16) . . ?
Cl2' Zn1 Cl2 8.3(16) . . ?
Cl3' Zn1 Cl2 114.7(18) . . ?
Cl1 Zn1 Cl2 108.9(6) . . ?
Cl4 Zn1 Cl3 111.8(16) . . ?
Cl1' Zn1 Cl3 112(2) . . ?
Cl2' Zn1 Cl3 101.2(18) . . ?
Cl3' Zn1 Cl3 8.4(17) . . ?
Cl1 Zn1 Cl3 107.9(6) . . ?
Cl2 Zn1 Cl3 106.4(6) . . ?
Cl4 Zn1 Cl4' 5(2) . . ?
Cl1' Zn1 Cl4' 105.8(18) . . ?
Cl2' Zn1 Cl4' 112.7(17) . . ?
Cl3' Zn1 Cl4' 108.6(15) . . ?
Cl1 Zn1 Cl4' 103.7(17) . . ?
Cl2 Zn1 Cl4' 115.1(17) . . ?
Cl3 Zn1 Cl4' 114.6(15) . . ?
N1 C1 Cl5 112.9(6) . . ?
N1 C1 H1A 109.0 . . ?
Cl5 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
Cl5 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 Cl6 113.6(7) . . ?
N2 C5 H5A 108.8 . . ?
Cl6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
Cl6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 N1 C3 110.0(8) . . ?
C2 N1 C1 107.8(7) . . ?
C3 N1 C1 111.1(7) . . ?
C2 N1 C4 111.4(9) . . ?
C3 N1 C4 107.1(7) . . ?
C1 N1 C4 109.4(8) . . ?
C6 N2 C7 111.8(8) . . ?
C6 N2 C8 109.0(8) . . ?
C7 N2 C8 107.6(8) . . ?
C6 N2 C5 110.8(8) . . ?
C7 N2 C5 112.7(8) . . ?
C8 N2 C5 104.6(8) . . ?

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
Cl5 C1 N1 C2 -175.9(7) . . . . ?
Cl5 C1 N1 C3 63.5(9) . . . . ?
Cl5 C1 N1 C4 -54.6(9) . . . . ?
Cl6 C5 N2 C6 65.3(10) . . . . ?
Cl6 C5 N2 C7 -60.8(10) . . . . ?
Cl6 C5 N2 C8 -177.4(7) . . . . ?

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
C1 H1A Cl3' 0.97 3.18 3.96(4) 138.9 2_645
C1 H1B Cl2 0.97 2.63 3.59(5) 169.1 4_565
C1 H1B Cl2' 0.97 2.80 3.75(5) 165.5 4_565
C2 H2C Cl2' 0.96 2.88 3.80(3) 158.8 2_645
C2 H2C Cl6 0.96 3.01 3.616(12) 122.8 .
C4 H4A Cl1 0.96 2.77 3.65(4) 153.6 .
C4 H4A Cl1' 0.96 2.99 3.89(4) 155.7 .
C4 H4C Cl1 0.96 2.88 3.79(5) 157.2 4_565
C4 H4C Cl1' 0.96 2.74 3.66(5) 161.9 4_565
C5 H5A Cl3 0.97 2.66 3.60(4) 161.3 .
C5 H5A Cl3' 0.97 2.58 3.48(4) 154.3 .
C5 H5B Cl1 0.97 2.67 3.57(5) 154.6 1_655
C5 H5B Cl1' 0.97 2.64 3.53(5) 152.6 1_655
C6 H6A Cl2' 0.96 2.88 3.78(4) 155.9 3_665
C6 H6B Cl4 0.96 2.81 3.56(5) 135.4 .
C6 H6B Cl4' 0.96 2.97 3.66(5) 130.4 .
C6 H6C Cl3 0.96 2.91 3.85(4) 167.6 4_565
C7 H7B Cl4' 0.96 2.82 3.69(3) 150.9 1_655
C7 H7C Cl2 0.96 3.14 4.00(4) 149.9 3_665
C8 H8C Cl4 0.96 2.92 3.45(5) 116.0 3_665

_refine_diff_density_max         1.654
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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_1-348K
_database_code_depnum_ccdc_archive 'CCDC 1563505'
_audit_update_record             
;
2017-10-22 deposited with the CCDC.
2017-11-01 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         'Cl4 Zn, 2(C4 H11 Cl N)'
_chemical_formula_sum            'C8 H22 Cl6 N2 Zn'
_chemical_formula_weight         424.37

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'
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           62
_space_group_name_H-M_alt        'P m c n'
_space_group_name_Hall           '-P 2n 2a'

_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, y+1/2, -z+1/2'
'x+1/2, -y, -z'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   9.160(11)
_cell_length_b                   16.94(2)
_cell_length_c                   12.125(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1881(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    348(2)
_cell_measurement_reflns_used    4784
_cell_measurement_theta_min      1.6795
_cell_measurement_theta_max      27.5010

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.142
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      348(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13338
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2282
_reflns_number_gt                2147
_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 (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_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)+(0.1757P)²+43.0526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2276
_refine_ls_number_parameters     119
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.2877
_refine_ls_R_factor_gt           0.2805
_refine_ls_wR_factor_ref         0.5218
_refine_ls_wR_factor_gt          0.5163
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.004
_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
Zn1 Zn 0.7500 0.89274(19) 0.7224(2) 0.0897(12) Uani 1 2 d DS TU P . .
Cl1 Cl 0.7500 0.8850(17) 0.5349(9) 0.128(3) Uani 0.5 2 d DS TU P . .
Cl1' Cl 0.7500 0.875(2) 0.5384(7) 0.127(3) Uani 0.5 2 d DS TU P . .
Cl2 Cl 0.5883(17) 0.8057(7) 0.7904(12) 0.140(3) Uani 0.5 1 d D U P . .
Cl2' Cl 0.5331(13) 0.8560(9) 0.7938(11) 0.141(3) Uani 0.5 1 d D U P . .
Cl3 Cl 0.6962(13) 1.0162(6) 0.7752(11) 0.136(5) Uani 0.5 1 d D U P . .
Cl5 Cl 0.665(3) 0.4511(14) 0.618(2) 0.238(10) Uani 0.5 1 d D U P . .
Cl6 Cl 0.2500 0.7052(11) 0.6003(17) 0.245(8) Uani 1 2 d DS TU P . .
C1 C 0.7500 0.5311(16) 0.563(3) 0.156(9) Uani 1 2 d DS TU P . .
H1A H 0.7059 0.5414 0.4922 0.187 Uiso 0.5 1 d R U P . .
H1B H 0.8496 0.5162 0.5492 0.187 Uiso 0.5 1 d R U P . .
C2 C 0.622(3) 0.648(2) 0.591(2) 0.187(11) Uani 1 1 d D U . . .
H2A H 0.6227 0.6583 0.5127 0.281 Uiso 1 1 d R U . . .
H2B H 0.5358 0.6197 0.6101 0.281 Uiso 1 1 d R U . . .
H2C H 0.6245 0.6976 0.6297 0.281 Uiso 1 1 d R U . . .
C3 C 0.7500 0.593(2) 0.7502(19) 0.16(2) Uani 1 2 d DS T P . .
H3A H 0.8345 0.5620 0.7693 0.247 Uiso 0.5 1 d R U P . .
H3B H 0.7500 0.6418 0.7894 0.247 Uiso 1 2 d R U P . .
H3C H 0.6634 0.5640 0.7698 0.247 Uiso 0.5 1 d R U P . .
C4 C 0.2500 0.8060(14) 0.618(3) 0.185(7) Uani 1 2 d DS TU P . .
H4A H 0.3349 0.8208 0.6593 0.222 Uiso 0.5 1 d R U P . .
H4B H 0.1651 0.8208 0.6593 0.222 Uiso 0.5 1 d R U P . .
C5 C 0.123(6) 0.819(2) 0.441(4) 0.185(5) Uani 0.5 1 d D U P . .
H5A H 0.1242 0.8465 0.3714 0.277 Uiso 0.5 1 d R U P . .
H5B H 0.1253 0.7632 0.4274 0.277 Uiso 0.5 1 d R U P . .
H5C H 0.0355 0.8323 0.4801 0.277 Uiso 0.5 1 d R U P . .
C5' C 0.135(8) 0.854(2) 0.448(6) 0.185(5) Uani 0.5 1 d D U P . .
H5'A H 0.1361 0.8811 0.3789 0.277 Uiso 0.5 1 d R U P . .
H5'B H 0.1372 0.7977 0.4349 0.277 Uiso 0.5 1 d R U P . .
H5'C H 0.0473 0.8668 0.4876 0.277 Uiso 0.5 1 d R U P . .
C6 C 0.2500 0.9316(14) 0.522(3) 0.187(6) Uani 1 2 d DS TU P . .
H6A H 0.2500 0.9598 0.4533 0.280 Uiso 1 2 d R U P . .
H6B H 0.1644 0.9453 0.5634 0.280 Uiso 0.5 1 d R U P . .
H6C H 0.3356 0.9453 0.5634 0.280 Uiso 0.5 1 d R U P . .
N1 N 0.7500 0.6034(17) 0.6285(19) 0.130(8) Uani 1 2 d DS TU P . .
N2 N 0.2500 0.8444(16) 0.507(3) 0.183(6) Uani 1 2 d DS TU P . .


_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 Cl3 2.241(10) . ?
Zn1 Cl3 2.241(10) 7_755 ?
Zn1 Cl2 2.247(10) 7_755 ?
Zn1 Cl2 2.247(10) . ?
Zn1 Cl1' 2.252(9) . ?
Zn1 Cl2' 2.255(8) 7_755 ?
Zn1 Cl2' 2.255(8) . ?
Zn1 Cl1 2.277(12) . ?
Cl2 Cl2' 0.991(17) . ?
Cl3 Cl3 0.98(2) 7_755 ?
Cl5 Cl5 1.56(5) 7_755 ?
Cl5 C1 1.699(18) . ?
Cl6 C4 1.720(18) . ?
C1 N1 1.464(19) . ?
C1 Cl5 1.699(18) 7_755 ?
C2 N1 1.467(17) . ?
C3 N1 1.487(18) . ?
C4 N2 1.488(19) . ?
C5 C5' 0.602(10) . ?
C5 N2 1.483(18) . ?
C5' N2 1.29(7) . ?
C6 N2 1.486(19) . ?
C6 C5' 1.91(5) 7_655 ?
N1 C2 1.467(17) 7_755 ?
N2 C5' 1.29(7) 7_655 ?
N2 C5 1.483(18) 7_655 ?

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
Cl3 Zn1 Cl3 25.4(6) . 7_755 ?
Cl3 Zn1 Cl2 130.7(5) . 7_755 ?
Cl3 Zn1 Cl2 111.3(4) 7_755 7_755 ?
Cl3 Zn1 Cl2 111.3(4) . . ?
Cl3 Zn1 Cl2 130.7(5) 7_755 . ?
Cl2 Zn1 Cl2 82.5(9) 7_755 . ?
Cl3 Zn1 Cl1' 114.2(9) . . ?
Cl3 Zn1 Cl1' 114.2(10) 7_755 . ?
Cl2 Zn1 Cl1' 105.9(8) 7_755 . ?
Cl2 Zn1 Cl1' 105.9(8) . . ?
Cl3 Zn1 Cl2' 110.0(5) . 7_755 ?
Cl3 Zn1 Cl2' 87.4(5) 7_755 7_755 ?
Cl2 Zn1 Cl2' 25.4(4) 7_755 7_755 ?
Cl2 Zn1 Cl2' 105.0(7) . 7_755 ?
Cl1' Zn1 Cl2' 110.1(4) . 7_755 ?
Cl3 Zn1 Cl2' 87.4(5) . . ?
Cl3 Zn1 Cl2' 110.0(5) 7_755 . ?
Cl2 Zn1 Cl2' 105.0(7) 7_755 . ?
Cl2 Zn1 Cl2' 25.4(4) . . ?
Cl1' Zn1 Cl2' 110.1(4) . . ?
Cl2' Zn1 Cl2' 123.5(9) 7_755 . ?
Cl3 Zn1 Cl1 109.8(7) . . ?
Cl3 Zn1 Cl1 109.8(7) 7_755 . ?
Cl2 Zn1 Cl1 109.2(6) 7_755 . ?
Cl2 Zn1 Cl1 109.2(6) . . ?
Cl1' Zn1 Cl1 4.5(15) . . ?
Cl2' Zn1 Cl1 111.6(5) 7_755 . ?
Cl2' Zn1 Cl1 111.6(5) . . ?
Cl2' Cl2 Zn1 77.7(8) . . ?
Cl2 Cl2' Zn1 76.8(8) . . ?
Cl3 Cl3 Zn1 77.3(3) 7_755 . ?
Cl5 Cl5 C1 62.7(9) 7_755 . ?
N1 C1 Cl5 117(3) . 7_755 ?
N1 C1 Cl5 117(3) . . ?
Cl5 C1 Cl5 54.6(18) 7_755 . ?
N2 C4 Cl6 109(2) . . ?
C5' C5 N2 60(7) . . ?
C5 C5' N2 97(8) . . ?
N2 C6 C5' 42.2(18) . 7_655 ?
C1 N1 C2 105.3(19) . . ?
C1 N1 C2 105.3(19) . 7_755 ?
C2 N1 C2 106(4) . 7_755 ?
C1 N1 C3 116(3) . . ?
C2 N1 C3 112.0(18) . . ?
C2 N1 C3 112.0(19) 7_755 . ?
C5' N2 C5' 110(9) . 7_655 ?
C5' N2 C5 23.8(8) . . ?
C5' N2 C5 112(4) 7_655 . ?
C5' N2 C5 112(4) . 7_655 ?
C5' N2 C5 23.8(8) 7_655 7_655 ?
C5 N2 C5 104(6) . 7_655 ?
C5' N2 C6 87.0(15) . . ?
C5' N2 C6 87.0(15) 7_655 . ?
C5 N2 C6 110.7(17) . . ?
C5 N2 C6 110.7(17) 7_655 . ?
C5' N2 C4 124(4) . . ?
C5' N2 C4 124(4) 7_655 . ?
C5 N2 C4 111.4(18) . . ?
C5 N2 C4 111.4(18) 7_655 . ?
C6 N2 C4 109.2(17) . . ?

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
Cl5 Cl5 C1 N1 -105.3(19) 7_755 . . . ?
Cl5 C1 N1 C2 -155(2) 7_755 . . . ?
Cl5 C1 N1 C2 -93(3) . . . . ?
Cl5 C1 N1 C2 93(3) 7_755 . . 7_755 ?
Cl5 C1 N1 C2 155(2) . . . 7_755 ?
Cl5 C1 N1 C3 -31.0(14) 7_755 . . . ?
Cl5 C1 N1 C3 31.0(14) . . . . ?
C5 C5' N2 C5' 99(14) . . . 7_655 ?
C5 C5' N2 C5 73(15) . . . 7_655 ?
C5 C5' N2 C6 -176(14) . . . . ?
C5 C5' N2 C4 -65(14) . . . . ?
C5' C5 N2 C5' -91(16) . . . 7_655 ?
C5' C5 N2 C5 -114(14) . . . 7_655 ?
C5' C5 N2 C6 5(15) . . . . ?
C5' C5 N2 C4 126(13) . . . . ?
C5' C6 N2 C5' -110(9) 7_655 . . . ?
C5' C6 N2 C5 -112(4) 7_655 . . . ?
C5' C6 N2 C5 2(6) 7_655 . . 7_655 ?
C5' C6 N2 C4 125(4) 7_655 . . . ?
Cl6 C4 N2 C5' 81(3) . . . . ?
Cl6 C4 N2 C5' -81(3) . . . 7_655 ?
Cl6 C4 N2 C5 57(3) . . . . ?
Cl6 C4 N2 C5 -57(3) . . . 7_655 ?
Cl6 C4 N2 C6 180.000(12) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.171

# start Validation Reply Form

_vrf_PLAT082_1-348K              
;
PROBLEM: High R1 Value ..................................       0.28 Report   
RESPONSE: The quality of crystal was effected by high temperature. 
          Besides, anion and cations were disordered.
;

_vrf_PLAT084_1-348K              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report   
RESPONSE: The quality of crystal was effected by high temperature. 
          Besides, anion and cations were disordered.
;

# end Validation Reply Form





