# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_[RRSLZnCl2]
_database_code_depnum_ccdc_archive 'CCDC 1914650'
loop_
_audit_author_name
_audit_author_address
'Jong Hwa Jeong'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H24 Cl2 N2 Zn'
_chemical_formula_sum            'C17 H24 Cl2 N2 Zn'
_chemical_formula_weight         392.67

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'
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'
H H 0.0000 0.0000 '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       
;
 ?
;

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

_cell_length_a                   9.7176(8)
_cell_length_b                   10.6577(6)
_cell_length_c                   18.0389(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1868.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.25
_cell_measurement_theta_max      12.57

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   0.001
_exptl_transmission_factor_max   0.002
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    1.598
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.567
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4120
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3460
_reflns_number_gt                2739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 ?
;

_computing_data_collection       'CAD4 software (Enraf-Nonius. 1989)'
_computing_cell_refinement       'CAD4 software (Enraf-Nonius. 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEXIII (McArdle, 1995)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0329P)²+0.2143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3460
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Zn Zn 0.18746(4) 0.24677(5) 0.15893(2) 0.04448(13) Uani 1 1 d . . . . .
Cl1 Cl 0.20995(12) 0.44876(10) 0.13211(6) 0.0587(3) Uani 1 1 d . . . . .
Cl2 Cl 0.32332(14) 0.11059(13) 0.10281(6) 0.0744(4) Uani 1 1 d . . . . .
N1 N -0.0136(3) 0.1970(3) 0.13895(17) 0.0466(8) Uani 1 1 d . . . . .
N2 N 0.1316(3) 0.2080(3) 0.26684(16) 0.0373(7) Uani 1 1 d . . . . .
C1 C -0.0722(5) 0.1788(5) 0.0727(2) 0.0623(12) Uani 1 1 d . . . . .
H1 H -0.020328 0.191620 0.030062 0.075 Uiso 1 1 calc R U . . .
C2 C -0.2079(5) 0.1412(4) 0.0659(3) 0.0638(12) Uani 1 1 d . . . . .
H2 H -0.246794 0.129022 0.019380 0.077 Uiso 1 1 calc R U . . .
C3 C -0.2837(5) 0.1224(4) 0.1283(3) 0.0600(12) Uani 1 1 d . . . . .
H3 H -0.375481 0.098390 0.124869 0.072 Uiso 1 1 calc R U . . .
C4 C -0.2234(4) 0.1393(4) 0.1964(2) 0.0508(10) Uani 1 1 d . . . . .
H4 H -0.273485 0.124357 0.239478 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0877(4) 0.1788(4) 0.2009(2) 0.0407(9) Uani 1 1 d . . . . .
C6 C -0.0207(4) 0.2067(4) 0.2740(2) 0.0449(10) Uani 1 1 d . . . . .
H6 H -0.047787 0.142839 0.310267 0.054 Uiso 1 1 calc R U . . .
C7 C -0.0666(5) 0.3376(5) 0.3018(3) 0.0706(14) Uani 1 1 d . . . . .
H7A H -0.038621 0.400443 0.266781 0.106 Uiso 1 1 calc R U . . .
H7B H -0.024752 0.354451 0.348990 0.106 Uiso 1 1 calc R U . . .
H7C H -0.164934 0.339186 0.306937 0.106 Uiso 1 1 calc R U . . .
C8 C 0.2019(4) 0.1685(3) 0.32104(19) 0.0379(8) Uani 1 1 d . . . . .
C9 C 0.1510(4) 0.1065(4) 0.3919(2) 0.0546(11) Uani 1 1 d . . . . .
H9A H 0.097290 0.164152 0.421782 0.065 Uiso 1 1 calc R U . . .
H9B H 0.096483 0.032378 0.381368 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2859(5) 0.0726(4) 0.4297(2) 0.0624(13) Uani 1 1 d . . . . .
H10 H 0.277116 0.053785 0.482658 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3512(6) -0.0343(5) 0.3835(3) 0.0847(18) Uani 1 1 d . . . . .
H11A H 0.427796 -0.072466 0.409580 0.102 Uiso 1 1 calc R U . . .
H11B H 0.283958 -0.098589 0.371710 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4003(5) 0.0339(4) 0.3130(3) 0.0638(13) Uani 1 1 d . . . . .
H12A H 0.355212 0.000410 0.269254 0.077 Uiso 1 1 calc R U . . .
H12B H 0.499088 0.026131 0.306994 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3587(4) 0.1718(4) 0.3261(2) 0.0407(9) Uani 1 1 d . . . . .
C14 C 0.4297(4) 0.2687(5) 0.2787(2) 0.0561(11) Uani 1 1 d . . . . .
H14A H 0.431466 0.240517 0.228113 0.084 Uiso 1 1 calc R U . . .
H14B H 0.522197 0.280509 0.295975 0.084 Uiso 1 1 calc R U . . .
H14C H 0.380590 0.346678 0.281661 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3774(4) 0.1847(4) 0.4125(2) 0.0443(9) Uani 1 1 d . . . . .
C16 C 0.5269(5) 0.1681(5) 0.4375(3) 0.0685(14) Uani 1 1 d . . . . .
H16A H 0.529899 0.157852 0.490313 0.103 Uiso 1 1 calc R U . . .
H16B H 0.579254 0.240821 0.423660 0.103 Uiso 1 1 calc R U . . .
H16C H 0.565366 0.095180 0.414048 0.103 Uiso 1 1 calc R U . . .
C17 C 0.3267(5) 0.3099(4) 0.4419(2) 0.0609(11) Uani 1 1 d . . . . .
H17A H 0.238577 0.328775 0.420523 0.091 Uiso 1 1 calc R U . . .
H17B H 0.391117 0.374511 0.428881 0.091 Uiso 1 1 calc R U . . .
H17C H 0.318192 0.305639 0.494862 0.091 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
Zn N1 2.056(3) . ?
Zn N2 2.063(3) . ?
Zn Cl2 2.2078(13) . ?
Zn Cl1 2.2172(12) . ?
N1 C1 1.338(5) . ?
N1 C5 1.344(5) . ?
N2 C8 1.265(5) . ?
N2 C6 1.485(4) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.500(5) . ?
C6 C7 1.549(6) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.522(5) . ?
C8 C13 1.527(5) . ?
C9 C10 1.520(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.521(6) . ?
C10 C11 1.548(7) . ?
C10 H10 0.9800 . ?
C11 C12 1.541(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.543(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.508(6) . ?
C13 C15 1.575(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.519(6) . ?
C15 C16 1.532(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
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
N1 Zn N2 82.16(12) . . ?
N1 Zn Cl2 108.56(10) . . ?
N2 Zn Cl2 117.30(9) . . ?
N1 Zn Cl1 107.80(10) . . ?
N2 Zn Cl1 115.23(9) . . ?
Cl2 Zn Cl1 118.64(5) . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Zn 126.8(3) . . ?
C5 N1 Zn 113.6(2) . . ?
C8 N2 C6 117.9(3) . . ?
C8 N2 Zn 130.8(3) . . ?
C6 N2 Zn 110.3(2) . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.3(4) . . ?
N1 C5 C6 118.0(3) . . ?
C4 C5 C6 121.6(4) . . ?
N2 C6 C5 111.0(3) . . ?
N2 C6 C7 107.8(3) . . ?
C5 C6 C7 109.8(3) . . ?
N2 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 128.2(4) . . ?
N2 C8 C13 125.3(3) . . ?
C9 C8 C13 106.5(3) . . ?
C10 C9 C8 101.5(3) . . ?
C10 C9 H9A 111.5 . . ?
C8 C9 H9A 111.5 . . ?
C10 C9 H9B 111.5 . . ?
C8 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
C9 C10 C15 103.1(3) . . ?
C9 C10 C11 106.7(4) . . ?
C15 C10 C11 103.2(4) . . ?
C9 C10 H10 114.2 . . ?
C15 C10 H10 114.2 . . ?
C11 C10 H10 114.2 . . ?
C12 C11 C10 102.9(4) . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C11 C12 C13 104.0(4) . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 C8 116.0(3) . . ?
C14 C13 C12 116.4(4) . . ?
C8 C13 C12 103.3(3) . . ?
C14 C13 C15 116.7(3) . . ?
C8 C13 C15 100.2(3) . . ?
C12 C13 C15 101.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C10 115.4(3) . . ?
C17 C15 C16 107.9(4) . . ?
C10 C15 C16 113.8(4) . . ?
C17 C15 C13 112.6(3) . . ?
C10 C15 C13 93.8(3) . . ?
C16 C15 C13 112.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_[RRRLZnCl2]
_database_code_depnum_ccdc_archive 'CCDC 1914651'
loop_
_audit_author_name
_audit_author_address
'Jong Hwa Jeong'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H24 Cl2 N2 Zn'
_chemical_formula_sum            'C17 H24 Cl2 N2 Zn'
_chemical_formula_weight         392.67

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'
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'
H H 0.0000 0.0000 '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       
;
 ?
;

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

_cell_length_a                   11.1816(9)
_cell_length_b                   12.7406(12)
_cell_length_c                   13.2577(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1888.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      11.40
_cell_measurement_theta_max      13.55

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   0.001
_exptl_transmission_factor_max   0.002
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.480
_exptl_absorpt_coefficient_mu    1.581
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.517
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4053
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         25.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3497
_reflns_number_gt                3176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
  ?
;

_computing_data_collection       'CAD4 software (Enraf-Nonius. 1989)'
_computing_cell_refinement       'CAD4 software (Enraf-Nonius. 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEXIII (McArdle, 1995)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0522P)²+2.9575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3496
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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 0.79659(7) 0.40333(5) 0.00876(6) 0.0412(2) Uani 1 1 d . . . . .
Cl1 Cl 0.92312(19) 0.53609(16) 0.01672(17) 0.0657(6) Uani 1 1 d . . . . .
Cl2 Cl 0.60584(17) 0.44314(17) -0.0158(2) 0.0674(6) Uani 1 1 d . . . . .
N1 N 0.8339(5) 0.3215(5) 0.1383(4) 0.0473(14) Uani 1 1 d . . . . .
N2 N 0.8274(5) 0.2576(4) -0.0563(4) 0.0380(12) Uani 1 1 d . . . . .
C1 C 0.8586(7) 0.3627(9) 0.2291(5) 0.061(2) Uani 1 1 d . . . . .
H1 H 0.853089 0.434935 0.237843 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8914(8) 0.3017(10) 0.3086(7) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.905056 0.332023 0.371347 0.086 Uiso 1 1 calc R U . . .
C3 C 0.9041(9) 0.1966(11) 0.2962(7) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.927797 0.154579 0.350009 0.097 Uiso 1 1 calc R U . . .
C4 C 0.8813(8) 0.1521(9) 0.2019(7) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.890258 0.080432 0.191028 0.081 Uiso 1 1 calc R U . . .
C5 C 0.8448(7) 0.2189(7) 0.1246(5) 0.0483(18) Uani 1 1 d . . . . .
C6 C 0.8108(7) 0.1765(5) 0.0221(6) 0.0512(17) Uani 1 1 d . . . . .
H6 H 0.860860 0.115517 0.006309 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6781(8) 0.1427(8) 0.0246(7) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.664380 0.098645 0.082252 0.110 Uiso 1 1 calc R U . . .
H7B H 0.659283 0.104530 -0.035781 0.110 Uiso 1 1 calc R U . . .
H7C H 0.628176 0.203798 0.028975 0.110 Uiso 1 1 calc R U . . .
C8 C 0.8429(6) 0.2278(6) -0.1463(5) 0.0404(15) Uani 1 1 d . . . . .
C9 C 0.8544(8) 0.1158(6) -0.1854(6) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.786796 0.073024 -0.165052 0.066 Uiso 1 1 calc R U . . .
H9B H 0.927803 0.083093 -0.162272 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8559(9) 0.1335(6) -0.3000(6) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.887780 0.074161 -0.338690 0.071 Uiso 1 1 calc R U . . .
C11 C 0.7279(10) 0.1659(8) -0.3300(8) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.668758 0.119346 -0.300565 0.102 Uiso 1 1 calc R U . . .
H11B H 0.718018 0.166951 -0.402675 0.102 Uiso 1 1 calc R U . . .
C12 C 0.7199(8) 0.2778(7) -0.2846(8) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.658208 0.281155 -0.233212 0.083 Uiso 1 1 calc R U . . .
H12B H 0.702076 0.329007 -0.336565 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8452(6) 0.2982(6) -0.2380(5) 0.0418(15) Uani 1 1 d . . . . .
C14 C 0.8745(9) 0.4122(6) -0.2215(6) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.809241 0.445744 -0.187247 0.096 Uiso 1 1 calc R U . . .
H14B H 0.887377 0.445664 -0.285427 0.096 Uiso 1 1 calc R U . . .
H14C H 0.945598 0.417820 -0.181240 0.096 Uiso 1 1 calc R U . . .
C15 C 0.9291(8) 0.2354(7) -0.3107(6) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.9323(10) 0.2806(8) -0.4177(6) 0.079(3) Uani 1 1 d . . . . .
H16A H 0.931634 0.355897 -0.414389 0.118 Uiso 1 1 calc R U . . .
H16B H 0.863628 0.256742 -0.454546 0.118 Uiso 1 1 calc R U . . .
H16C H 1.003769 0.257582 -0.451190 0.118 Uiso 1 1 calc R U . . .
C17 C 1.0568(8) 0.2261(8) -0.2726(8) 0.070(2) Uiso 1 1 d . . . . .
H17A H 1.102278 0.183064 -0.317979 0.105 Uiso 1 1 calc R U . . .
H17B H 1.056670 0.194792 -0.206734 0.105 Uiso 1 1 calc R U . . .
H17C H 1.092240 0.294677 -0.268930 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.052(6) . ?
Zn1 N2 2.076(5) . ?
Zn1 Cl1 2.2077(19) . ?
Zn1 Cl2 2.216(2) . ?
N1 C5 1.325(10) . ?
N1 C1 1.341(10) . ?
N2 C8 1.264(9) . ?
N2 C6 1.478(8) . ?
C1 C2 1.360(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.511(11) . ?
C6 C7 1.545(11) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.511(9) . ?
C8 C9 1.524(10) . ?
C9 C10 1.536(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.542(13) . ?
C10 C15 1.542(12) . ?
C10 H10 0.9800 . ?
C11 C12 1.551(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.554(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.504(11) . ?
C13 C15 1.565(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.520(12) . ?
C15 C16 1.531(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
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
N1 Zn1 N2 81.9(2) . . ?
N1 Zn1 Cl1 102.65(19) . . ?
N2 Zn1 Cl1 126.79(16) . . ?
N1 Zn1 Cl2 115.77(18) . . ?
N2 Zn1 Cl2 107.65(16) . . ?
Cl1 Zn1 Cl2 116.64(9) . . ?
C5 N1 C1 119.3(7) . . ?
C5 N1 Zn1 113.9(5) . . ?
C1 N1 Zn1 126.4(6) . . ?
C8 N2 C6 118.1(6) . . ?
C8 N2 Zn1 133.1(5) . . ?
C6 N2 Zn1 108.2(4) . . ?
N1 C1 C2 121.8(10) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.3(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.7(10) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 121.9(8) . . ?
N1 C5 C6 117.0(6) . . ?
C4 C5 C6 121.1(8) . . ?
N2 C6 C5 110.5(6) . . ?
N2 C6 C7 109.3(6) . . ?
C5 C6 C7 108.8(6) . . ?
N2 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C13 125.7(6) . . ?
N2 C8 C9 127.9(7) . . ?
C13 C8 C9 106.3(6) . . ?
C8 C9 C10 101.6(6) . . ?
C8 C9 H9A 111.5 . . ?
C10 C9 H9A 111.5 . . ?
C8 C9 H9B 111.5 . . ?
C10 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
C9 C10 C11 106.5(8) . . ?
C9 C10 C15 102.8(6) . . ?
C11 C10 C15 104.1(7) . . ?
C9 C10 H10 114.1 . . ?
C11 C10 H10 114.1 . . ?
C15 C10 H10 114.1 . . ?
C10 C11 C12 101.5(7) . . ?
C10 C11 H11A 111.5 . . ?
C12 C11 H11A 111.5 . . ?
C10 C11 H11B 111.5 . . ?
C12 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
C11 C12 C13 104.9(7) . . ?
C11 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C8 117.4(6) . . ?
C14 C13 C12 114.6(7) . . ?
C8 C13 C12 101.8(7) . . ?
C14 C13 C15 116.9(7) . . ?
C8 C13 C15 101.7(6) . . ?
C12 C13 C15 102.1(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 108.4(8) . . ?
C17 C15 C10 113.7(7) . . ?
C16 C15 C10 114.5(7) . . ?
C17 C15 C13 113.4(7) . . ?
C16 C15 C13 113.1(7) . . ?
C10 C15 C13 93.2(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_[RRSLZnCl2][RRRLZnCl2]
_database_code_depnum_ccdc_archive 'CCDC 1914652'
loop_
_audit_author_name
_audit_author_address
'Jong Hwa Jeong'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H48 Cl4 N4 Zn2, H2 C2 Cl6'
_chemical_formula_sum            'C36 H50 Cl10 N4 Zn2'
_chemical_formula_weight         1024.08

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.7939(15)
_cell_length_b                   13.5872(10)
_cell_length_c                   13.4322(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.677(8)
_cell_angle_gamma                90
_cell_volume                     2330.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      11.32
_cell_measurement_theta_max      13.54

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   0.001
_exptl_transmission_factor_max   0.002
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.480
_exptl_absorpt_coefficient_mu    1.633
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9552
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8675
_reflns_number_gt                6739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
  ?
;

_computing_data_collection       'CAD4 software (Enraf-Nonius. 1989)'
_computing_cell_refinement       'CAD4 software (Enraf-Nonius. 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEXIII (McArdle, 1995)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.1414P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8664
_refine_ls_number_parameters     474
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1640
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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_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 1.15434(8) 0.88909(7) 0.27499(8) 0.0429(3) Uani 1 1 d . . . . .
Cl1 Cl 1.3214(2) 0.8519(3) 0.2666(3) 0.0703(9) Uani 1 1 d . . . . .
Cl2 Cl 1.1098(3) 1.0463(2) 0.2675(3) 0.0701(8) Uani 1 1 d . . . . .
N1 N 1.0915(7) 0.8353(7) 0.4014(6) 0.051(2) Uani 1 1 d . . . . .
N2 N 1.0540(6) 0.7874(5) 0.2076(5) 0.0382(17) Uani 1 1 d . . . . .
C1 C 1.1036(10) 0.8724(12) 0.4934(7) 0.067(3) Uani 1 1 d . . . . .
H1 H 1.148087 0.925765 0.505867 0.081 Uiso 1 1 calc R U . . .
C2 C 1.0510(12) 0.8325(11) 0.5698(9) 0.077(4) Uani 1 1 d . . . . .
H2 H 1.062198 0.856721 0.634347 0.092 Uiso 1 1 calc R U . . .
C3 C 0.9837(11) 0.7585(12) 0.5507(8) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.945568 0.734727 0.602265 0.090 Uiso 1 1 calc R U . . .
C4 C 0.9687(12) 0.7160(11) 0.4575(9) 0.072(4) Uani 1 1 d . . . . .
H4 H 0.922925 0.663675 0.444606 0.086 Uiso 1 1 calc R U . . .
C5 C 1.0277(8) 0.7576(9) 0.3835(7) 0.049(2) Uani 1 1 d . . . . .
C6 C 1.0251(9) 0.7133(8) 0.2784(7) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.954212 0.689631 0.259655 0.064 Uiso 1 1 calc R U . . .
C7 C 1.1019(12) 0.6267(9) 0.2782(8) 0.073(4) Uani 1 1 d . . . . .
H7A H 1.098376 0.596877 0.213246 0.109 Uiso 1 1 calc R U . . .
H7B H 1.083633 0.578965 0.326786 0.109 Uiso 1 1 calc R U . . .
H7C H 1.171749 0.650062 0.294299 0.109 Uiso 1 1 calc R U . . .
C8 C 1.0113(7) 0.7793(6) 0.1173(7) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.9297(9) 0.7060(9) 0.0830(7) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.866782 0.713143 0.119002 0.066 Uiso 1 1 calc R U . . .
H9B H 0.955563 0.639158 0.090505 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9100(9) 0.7335(8) -0.0259(7) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.879089 0.680573 -0.067781 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8469(10) 0.8240(10) -0.0263(9) 0.074(3) Uani 1 1 d . . . . .
H11A H 0.789452 0.817649 0.017061 0.089 Uiso 1 1 calc R U . . .
H11B H 0.818808 0.839943 -0.093166 0.089 Uiso 1 1 calc R U . . .
C12 C 0.9272(9) 0.9040(8) 0.0139(8) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.906770 0.932182 0.076099 0.077 Uiso 1 1 calc R U . . .
H12B H 0.934246 0.956218 -0.034416 0.077 Uiso 1 1 calc R U . . .
C13 C 1.0315(8) 0.8428(7) 0.0299(7) 0.044(2) Uani 1 1 d . . . . .
C14 C 1.1302(10) 0.9060(10) 0.0358(7) 0.070(4) Uani 1 1 d . . . . .
H14A H 1.126405 0.953099 0.088779 0.104 Uiso 1 1 calc R U . . .
H14B H 1.135703 0.940027 -0.026274 0.104 Uiso 1 1 calc R U . . .
H14C H 1.190468 0.864821 0.048655 0.104 Uiso 1 1 calc R U . . .
C15 C 1.0191(8) 0.7673(7) -0.0554(7) 0.051(2) Uani 1 1 d . . . . .
C16 C 1.1037(12) 0.6895(9) -0.0481(9) 0.079(4) Uani 1 1 d . . . . .
H16A H 1.166103 0.714798 -0.074851 0.118 Uiso 1 1 calc R U . . .
H16B H 1.080347 0.632384 -0.085296 0.118 Uiso 1 1 calc R U . . .
H16C H 1.118454 0.671742 0.020590 0.118 Uiso 1 1 calc R U . . .
C17 C 1.0189(12) 0.8129(11) -0.1608(8) 0.087(4) Uani 1 1 d . . . . .
H17A H 1.084968 0.844432 -0.168883 0.130 Uiso 1 1 calc R U . . .
H17B H 0.963626 0.860511 -0.168952 0.130 Uiso 1 1 calc R U . . .
H17C H 1.008039 0.761993 -0.209922 0.130 Uiso 1 1 calc R U . . .
Zn2 Zn 0.65003(8) 0.48577(6) 0.28115(8) 0.0409(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6215(3) 0.3250(2) 0.2840(3) 0.0665(8) Uani 1 1 d . . . . .
Cl4 Cl 0.8148(2) 0.5325(2) 0.2693(2) 0.0665(8) Uani 1 1 d . . . . .
N3 N 0.5830(7) 0.5404(7) 0.4051(6) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.5512(6) 0.5892(6) 0.2077(5) 0.0386(17) Uani 1 1 d . . . . .
C18 C 0.5879(10) 0.5014(10) 0.4973(7) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.632958 0.448564 0.510578 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5318(12) 0.5343(11) 0.5706(8) 0.075(4) Uani 1 1 d . . . . .
H19 H 0.538165 0.504816 0.633167 0.090 Uiso 1 1 calc R U . . .
C20 C 0.4627(11) 0.6140(12) 0.5526(9) 0.078(4) Uani 1 1 d . . . . .
H20 H 0.423032 0.639699 0.602200 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4574(11) 0.6516(10) 0.4572(8) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.411678 0.703186 0.440910 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5181(8) 0.6145(9) 0.3860(7) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.5212(9) 0.6609(7) 0.2839(7) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.451642 0.687311 0.263998 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6010(13) 0.7455(11) 0.2866(9) 0.081(4) Uani 1 1 d . . . . .
H24A H 0.584842 0.791768 0.337313 0.122 Uiso 1 1 calc R U . . .
H24B H 0.598063 0.777855 0.222946 0.122 Uiso 1 1 calc R U . . .
H24C H 0.670146 0.719553 0.301164 0.122 Uiso 1 1 calc R U . . .
C25 C 0.5242(7) 0.6050(7) 0.1173(6) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.4513(10) 0.6863(8) 0.0786(8) 0.054(3) Uani 1 1 d . . . . .
H26A H 0.476547 0.750763 0.099887 0.065 Uiso 1 1 calc R U . . .
H26B H 0.380670 0.676920 0.099152 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4574(9) 0.6716(8) -0.0360(7) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.401100 0.704044 -0.076593 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5672(11) 0.7029(9) -0.0601(10) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.585633 0.766128 -0.030305 0.089 Uiso 1 1 calc R U . . .
H28B H 0.573556 0.706762 -0.131613 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6366(8) 0.6192(8) -0.0128(7) 0.058(2) Uani 1 1 d . . . . .
H29A H 0.677252 0.587795 -0.062448 0.070 Uiso 1 1 calc R U . . .
H29B H 0.683930 0.644228 0.040547 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5574(7) 0.5470(7) 0.0276(6) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.5978(8) 0.4451(7) 0.0481(8) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.617808 0.415813 -0.012851 0.076 Uiso 1 1 calc R U . . .
H31B H 0.543978 0.406037 0.075369 0.076 Uiso 1 1 calc R U . . .
H31C H 0.657554 0.448019 0.095089 0.076 Uiso 1 1 calc R U . . .
C32 C 0.4599(7) 0.5607(7) -0.0476(6) 0.0448(19) Uani 1 1 d . . . . .
C33 C 0.3619(8) 0.5094(9) -0.0131(10) 0.068(3) Uani 1 1 d . . . . .
H33A H 0.345641 0.534938 0.050715 0.101 Uiso 1 1 calc R U . . .
H33B H 0.374499 0.439861 -0.007684 0.101 Uiso 1 1 calc R U . . .
H33C H 0.304024 0.521127 -0.060736 0.101 Uiso 1 1 calc R U . . .
C34 C 0.4786(12) 0.5276(13) -0.1531(7) 0.091(5) Uani 1 1 d . . . . .
H34A H 0.423239 0.551910 -0.198214 0.137 Uiso 1 1 calc R U . . .
H34B H 0.479763 0.457032 -0.155724 0.137 Uiso 1 1 calc R U . . .
H34C H 0.544423 0.553046 -0.172055 0.137 Uiso 1 1 calc R U . . .
C1S C 0.3529(11) 0.3307(13) 0.3322(10) 0.082(4) Uani 1 1 d . . . . .
H1S H 0.422481 0.322338 0.306910 0.099 Uiso 1 1 calc R U . A 1
Cl1S Cl 0.2783(3) 0.2318(4) 0.2944(3) 0.0989(12) Uani 1 1 d . . . . .
Cl2S Cl 0.2966(8) 0.4457(7) 0.2801(7) 0.096(2) Uiso 0.5 1 d . . P B 1
Cl2S Cl 0.3364(8) 0.4260(8) 0.2554(8) 0.107(3) Uiso 0.5 1 d . . P B 2
Cl3S Cl 0.3687(9) 0.3598(9) 0.4541(8) 0.109(3) Uiso 0.5 1 d . . P B 1
Cl3S Cl 0.3291(10) 0.3347(10) 0.4643(9) 0.126(4) Uiso 0.5 1 d . . P B 2
C2S C 0.8546(10) 0.0235(11) 0.3379(11) 0.084(4) Uani 1 1 d . . . . .
H2S H 0.928303 0.030914 0.323299 0.100 Uiso 1 1 calc R U . C 1
Cl4S Cl 0.7845(8) 0.1205(8) 0.2836(8) 0.088(3) Uiso 0.5 1 d . . P D 1
Cl4S Cl 0.7868(8) 0.1367(8) 0.3092(7) 0.081(3) Uiso 0.5 1 d . . P D 2
Cl5S Cl 0.8480(7) 0.0110(6) 0.4644(4) 0.177(3) Uani 1 1 d . . . . .
Cl6S Cl 0.8051(5) -0.0820(4) 0.2774(5) 0.1342(19) Uani 1 1 d . . . . .


_geom_special_details            
;
  ?
;

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 2.056(8) . ?
Zn1 N1 2.059(8) . ?
Zn1 Cl1 2.207(3) . ?
Zn1 Cl2 2.211(3) . ?
N1 C1 1.335(12) . ?
N1 C5 1.346(14) . ?
N2 C8 1.303(12) . ?
N2 C6 1.449(12) . ?
C1 C2 1.375(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.533(14) . ?
C6 C7 1.533(16) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.492(13) . ?
C8 C9 1.494(13) . ?
C9 C10 1.515(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.472(18) . ?
C10 C15 1.545(14) . ?
C10 H10 0.9800 . ?
C11 C12 1.568(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.576(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.525(14) . ?
C13 C15 1.538(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.512(16) . ?
C15 C17 1.545(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Zn2 N3 2.060(8) . ?
Zn2 N4 2.094(8) . ?
Zn2 Cl3 2.216(3) . ?
Zn2 Cl4 2.217(3) . ?
N3 C22 1.320(14) . ?
N3 C18 1.344(12) . ?
N4 C25 1.260(11) . ?
N4 C23 1.482(11) . ?
C18 C19 1.333(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.512(14) . ?
C23 C24 1.536(18) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.517(13) . ?
C25 C30 1.522(12) . ?
C26 C27 1.559(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.515(14) . ?
C27 C28 1.524(17) . ?
C27 H27 0.9800 . ?
C28 C29 1.554(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.534(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.499(14) . ?
C30 C32 1.565(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.520(13) . ?
C32 C33 1.533(13) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C1S Cl2S 1.661(19) . ?
C1S Cl3S 1.683(16) . ?
C1S Cl1S 1.706(16) . ?
C1S Cl3S 1.820(18) . ?
C1S Cl2S 1.84(2) . ?
C1S H1S 0.9800 . ?
C2S Cl5S 1.715(16) . ?
C2S Cl4S 1.730(17) . ?
C2S Cl6S 1.746(15) . ?
C2S Cl4S 1.796(18) . ?
C2S H2S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 81.9(3) . . ?
N2 Zn1 Cl1 113.8(2) . . ?
N1 Zn1 Cl1 113.1(3) . . ?
N2 Zn1 Cl2 118.5(3) . . ?
N1 Zn1 Cl2 105.5(3) . . ?
Cl1 Zn1 Cl2 117.80(15) . . ?
C1 N1 C5 119.7(9) . . ?
C1 N1 Zn1 126.9(8) . . ?
C5 N1 Zn1 113.3(6) . . ?
C8 N2 C6 116.3(8) . . ?
C8 N2 Zn1 132.8(6) . . ?
C6 N2 Zn1 110.9(6) . . ?
N1 C1 C2 120.6(12) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 119.6(12) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 122.5(12) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 115.0(13) . . ?
C3 C4 H4 122.5 . . ?
C5 C4 H4 122.5 . . ?
N1 C5 C4 122.5(10) . . ?
N1 C5 C6 116.7(8) . . ?
C4 C5 C6 120.8(11) . . ?
N2 C6 C7 110.0(9) . . ?
N2 C6 C5 109.9(9) . . ?
C7 C6 C5 109.1(9) . . ?
N2 C6 H6 109.3 . . ?
C7 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C13 126.9(8) . . ?
N2 C8 C9 125.9(8) . . ?
C13 C8 C9 107.2(8) . . ?
C8 C9 C10 101.7(8) . . ?
C8 C9 H9A 111.4 . . ?
C10 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C10 C9 H9B 111.4 . . ?
H9A C9 H9B 109.3 . . ?
C11 C10 C9 105.4(10) . . ?
C11 C10 C15 104.8(9) . . ?
C9 C10 C15 102.9(8) . . ?
C11 C10 H10 114.2 . . ?
C9 C10 H10 114.2 . . ?
C15 C10 H10 114.2 . . ?
C10 C11 C12 103.3(9) . . ?
C10 C11 H11A 111.1 . . ?
C12 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C11 C12 C13 102.3(9) . . ?
C11 C12 H12A 111.3 . . ?
C13 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
C13 C12 H12B 111.3 . . ?
H12A C12 H12B 109.2 . . ?
C8 C13 C14 118.0(8) . . ?
C8 C13 C15 100.7(7) . . ?
C14 C13 C15 117.4(9) . . ?
C8 C13 C12 103.0(8) . . ?
C14 C13 C12 113.6(10) . . ?
C15 C13 C12 101.8(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 112.3(9) . . ?
C16 C15 C17 107.4(10) . . ?
C13 C15 C17 114.2(9) . . ?
C16 C15 C10 115.5(9) . . ?
C13 C15 C10 93.4(8) . . ?
C17 C15 C10 113.9(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 Zn2 N4 82.5(3) . . ?
N3 Zn2 Cl3 105.3(3) . . ?
N4 Zn2 Cl3 125.1(2) . . ?
N3 Zn2 Cl4 113.7(3) . . ?
N4 Zn2 Cl4 108.8(2) . . ?
Cl3 Zn2 Cl4 116.23(14) . . ?
C22 N3 C18 118.2(9) . . ?
C22 N3 Zn2 114.0(6) . . ?
C18 N3 Zn2 127.2(8) . . ?
C25 N4 C23 119.1(8) . . ?
C25 N4 Zn2 133.5(7) . . ?
C23 N4 Zn2 106.9(6) . . ?
C19 C18 N3 123.5(13) . . ?
C19 C18 H18 118.2 . . ?
N3 C18 H18 118.2 . . ?
C18 C19 C20 119.6(11) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 115.9(11) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 H20 122.1 . . ?
C22 C21 C20 121.3(13) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N3 C22 C21 121.6(10) . . ?
N3 C22 C23 116.2(9) . . ?
C21 C22 C23 122.0(11) . . ?
N4 C23 C22 112.0(8) . . ?
N4 C23 C24 107.9(9) . . ?
C22 C23 C24 110.2(9) . . ?
N4 C23 H23 108.9 . . ?
C22 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 125.4(9) . . ?
N4 C25 C30 127.0(8) . . ?
C26 C25 C30 107.6(7) . . ?
C25 C26 C27 100.1(8) . . ?
C25 C26 H26A 111.7 . . ?
C27 C26 H26A 111.7 . . ?
C25 C26 H26B 111.7 . . ?
C27 C26 H26B 111.7 . . ?
H26A C26 H26B 109.5 . . ?
C32 C27 C28 103.3(9) . . ?
C32 C27 C26 103.5(8) . . ?
C28 C27 C26 106.2(9) . . ?
C32 C27 H27 114.2 . . ?
C28 C27 H27 114.2 . . ?
C26 C27 H27 114.2 . . ?
C27 C28 C29 102.6(8) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.2 . . ?
C30 C29 C28 103.9(8) . . ?
C30 C29 H29A 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 C25 116.3(8) . . ?
C31 C30 C29 115.3(8) . . ?
C25 C30 C29 100.0(8) . . ?
C31 C30 C32 118.7(8) . . ?
C25 C30 C32 101.5(7) . . ?
C29 C30 C32 102.3(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C34 113.3(10) . . ?
C27 C32 C33 113.4(9) . . ?
C34 C32 C33 109.1(10) . . ?
C27 C32 C30 94.2(7) . . ?
C34 C32 C30 113.6(8) . . ?
C33 C32 C30 112.6(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2S C1S Cl1S 112.5(9) . . ?
Cl3S C1S Cl1S 120.3(10) . . ?
Cl2S C1S Cl3S 124.1(11) . . ?
Cl1S C1S Cl3S 100.8(9) . . ?
Cl3S C1S Cl2S 101.0(10) . . ?
Cl1S C1S Cl2S 111.0(8) . . ?
Cl3S C1S H1S 108.0 . . ?
Cl1S C1S H1S 108.0 . . ?
Cl2S C1S H1S 108.0 . . ?
Cl5S C2S Cl4S 115.8(10) . . ?
Cl5S C2S Cl6S 109.9(9) . . ?
Cl4S C2S Cl6S 105.5(8) . . ?
Cl5S C2S Cl4S 104.1(9) . . ?
Cl6S C2S Cl4S 116.6(8) . . ?
Cl5S C2S H2S 108.5 . . ?
Cl4S C2S H2S 108.5 . . ?
Cl6S C2S H2S 108.5 . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.074



