# 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 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_anti-[Cd(LPhSCH2CH2OH)Cl2]CH3CN
_database_code_depnum_ccdc_archive 'CCDC 1534798'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Cadmium Complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Cd Cl2 N5 O S'
_chemical_formula_sum            'C24 H27 Cd Cl2 N5 O S'
_chemical_formula_weight         616.87

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_HALL  '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   12.5375(12)
_cell_length_b                   14.0018(12)
_cell_length_c                   15.3625(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.974(3)
_cell_angle_gamma                90.00
_cell_volume                     2534.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5290
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.02

_exptl_crystal_description       prisam
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19979
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.11
_reflns_number_total             4501
_reflns_number_gt                3218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4501
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.62934(3) 0.22249(3) 0.10477(3) 0.01509(15) Uani 1 1 d . . .
Cl1 Cl 0.58452(12) 0.20219(9) 0.24842(9) 0.0218(3) Uani 1 1 d . . .
C15 C 1.0991(4) 0.2487(4) 0.1358(4) 0.0177(12) Uani 1 1 d . . .
C18 C 1.2887(5) 0.2724(4) 0.0808(4) 0.0267(14) Uani 1 1 d . . .
H4 H 1.3510 0.2811 0.0618 0.032 Uiso 1 1 calc R . .
C16 C 1.0984(5) 0.2158(4) 0.0502(4) 0.0197(12) Uani 1 1 d . . .
H6 H 1.0351 0.1838 0.0112 0.024 Uiso 1 1 calc R . .
C19 C 1.2924(5) 0.3018(4) 0.1688(4) 0.0254(14) Uani 1 1 d . . .
H3 H 1.3584 0.3290 0.2093 0.030 Uiso 1 1 calc R . .
C20 C 1.1994(5) 0.2909(4) 0.1963(4) 0.0237(13) Uani 1 1 d . . .
H2 H 1.2027 0.3113 0.2548 0.028 Uiso 1 1 calc R . .
C17 C 1.1911(5) 0.2304(4) 0.0229(4) 0.0239(13) Uani 1 1 d . . .
H5 H 1.1874 0.2114 -0.0361 0.029 Uiso 1 1 calc R . .
N4 N 1.0065(4) 0.2404(3) 0.1659(3) 0.0185(10) Uani 1 1 d . . .
N2 N 0.8146(4) 0.2834(3) 0.1228(3) 0.0152(10) Uani 1 1 d . . .
C6 C 0.8922(4) 0.2135(3) 0.1057(3) 0.0146(11) Uani 1 1 d . . .
H7 H 0.8875 0.2173 0.0408 0.018 Uiso 1 1 calc R . .
C14 C 0.9979(5) 0.3029(4) 0.2407(4) 0.0206(12) Uani 1 1 d . . .
H10A H 1.0257 0.3666 0.2358 0.025 Uiso 1 1 calc R . .
H10B H 1.0404 0.2768 0.3011 0.025 Uiso 1 1 calc R . .
C13 C 0.8712(4) 0.3041(4) 0.2248(3) 0.0177(12) Uani 1 1 d . . .
H9A H 0.8519 0.2557 0.2621 0.021 Uiso 1 1 calc R . .
H9B H 0.8481 0.3661 0.2404 0.021 Uiso 1 1 calc R . .
Cl2 Cl 0.48030(11) 0.17357(9) -0.03679(9) 0.0200(3) Uani 1 1 d . . .
N3 N 0.6250(3) 0.3907(3) 0.1001(3) 0.0156(10) Uani 1 1 d . . .
N1 N 0.7578(4) 0.0967(3) 0.1271(3) 0.0158(10) Uani 1 1 d . . .
C12 C 0.5454(5) 0.4445(4) 0.1155(3) 0.0188(12) Uani 1 1 d . . .
H15 H 0.4838 0.4141 0.1242 0.023 Uiso 1 1 calc R . .
C4 C 0.9414(4) 0.0403(4) 0.1403(3) 0.0176(12) Uani 1 1 d . . .
H17 H 1.0139 0.0532 0.1396 0.021 Uiso 1 1 calc R . .
C5 C 0.8630(4) 0.1129(4) 0.1271(3) 0.0149(11) Uani 1 1 d . . .
C9 C 0.7241(5) 0.5335(4) 0.0903(4) 0.0220(13) Uani 1 1 d . . .
H12 H 0.7865 0.5625 0.0816 0.026 Uiso 1 1 calc R . .
C10 C 0.6416(4) 0.5878(4) 0.1062(4) 0.0221(13) Uani 1 1 d . . .
H13 H 0.6474 0.6540 0.1084 0.027 Uiso 1 1 calc R . .
C11 C 0.5498(4) 0.5432(4) 0.1190(3) 0.0195(12) Uani 1 1 d . . .
H14 H 0.4927 0.5785 0.1297 0.023 Uiso 1 1 calc R . .
C8 C 0.7133(4) 0.4353(4) 0.0873(3) 0.0165(12) Uani 1 1 d . . .
C1 C 0.7300(4) 0.0067(4) 0.1420(4) 0.0189(12) Uani 1 1 d . . .
H20 H 0.6570 -0.0050 0.1421 0.023 Uiso 1 1 calc R . .
C2 C 0.8036(4) -0.0676(4) 0.1569(3) 0.0178(12) Uani 1 1 d . . .
H19 H 0.7820 -0.1285 0.1684 0.021 Uiso 1 1 calc R . .
C3 C 0.9114(5) -0.0508(4) 0.1545(4) 0.0208(12) Uani 1 1 d . . .
H18 H 0.9627 -0.1008 0.1624 0.025 Uiso 1 1 calc R . .
C7 C 0.8011(4) 0.3732(4) 0.0678(3) 0.0169(12) Uani 1 1 d . . .
H21 H 0.8738 0.4072 0.0853 0.020 Uiso 1 1 calc R . .
S1 S 0.75116(12) 0.34740(10) -0.05633(9) 0.0218(3) Uani 1 1 d . . .
C21 C 0.8796(5) 0.3607(4) -0.0857(4) 0.0307(15) Uani 1 1 d . . .
H22A H 0.9454 0.3567 -0.0295 0.037 Uiso 1 1 calc R . .
H22B H 0.8840 0.3087 -0.1260 0.037 Uiso 1 1 calc R . .
C22 C 0.8825(5) 0.4530(5) -0.1325(5) 0.0387(17) Uani 1 1 d . . .
H23A H 0.8200 0.4552 -0.1910 0.046 Uiso 1 1 calc R . .
H23B H 0.8726 0.5051 -0.0943 0.046 Uiso 1 1 calc R . .
O1 O 0.9875(3) 0.4656(3) -0.1492(3) 0.0351(11) Uani 1 1 d . . .
H1 H 0.9931 0.4247 -0.1855 0.053 Uiso 1 1 calc R . .
C24 C 0.7546(6) 0.0383(5) 0.8976(4) 0.0324(15) Uani 1 1 d . . .
C23 C 0.6532(5) -0.0123(5) 0.8965(4) 0.0399(17) Uani 1 1 d . . .
H24A H 0.6017 0.0316 0.9095 0.060 Uiso 1 1 calc R . .
H24B H 0.6734 -0.0616 0.9427 0.060 Uiso 1 1 calc R . .
H24C H 0.6173 -0.0404 0.8366 0.060 Uiso 1 1 calc R . .
N5 N 0.8341(5) 0.0796(4) 0.8991(4) 0.0389(14) 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
Cd1 N1 2.332(4) . ?
Cd1 N3 2.356(4) . ?
Cd1 N2 2.400(4) . ?
Cd1 Cl2 2.4319(13) . ?
Cd1 Cl1 2.4727(13) . ?
C15 C16 1.390(8) . ?
C15 N4 1.395(7) . ?
C15 C20 1.413(7) . ?
C18 C17 1.376(8) . ?
C18 C19 1.400(8) . ?
C16 C17 1.378(8) . ?
C19 C20 1.377(8) . ?
N4 C6 1.464(7) . ?
N4 C14 1.477(7) . ?
N2 C6 1.465(6) . ?
N2 C7 1.493(6) . ?
N2 C13 1.511(6) . ?
C6 C5 1.519(7) . ?
C14 C13 1.522(7) . ?
N3 C12 1.335(6) . ?
N3 C8 1.343(6) . ?
N1 C5 1.339(6) . ?
N1 C1 1.347(6) . ?
C12 C11 1.383(7) . ?
C4 C3 1.368(7) . ?
C4 C5 1.379(7) . ?
C9 C10 1.371(7) . ?
C9 C8 1.381(7) . ?
C10 C11 1.381(7) . ?
C8 C7 1.511(7) . ?
C1 C2 1.357(7) . ?
C2 C3 1.385(7) . ?
C7 S1 1.828(5) . ?
S1 C21 1.824(6) . ?
C21 C22 1.485(8) . ?
C22 O1 1.436(7) . ?
C24 N5 1.146(8) . ?
C24 C23 1.451(9) . ?

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 Cd1 N3 140.10(14) . . ?
N1 Cd1 N2 70.05(14) . . ?
N3 Cd1 N2 70.11(14) . . ?
N1 Cd1 Cl2 101.54(11) . . ?
N3 Cd1 Cl2 104.58(10) . . ?
N2 Cd1 Cl2 128.38(11) . . ?
N1 Cd1 Cl1 97.92(11) . . ?
N3 Cd1 Cl1 97.59(10) . . ?
N2 Cd1 Cl1 116.36(10) . . ?
Cl2 Cd1 Cl1 115.23(5) . . ?
C16 C15 N4 123.3(5) . . ?
C16 C15 C20 118.6(5) . . ?
N4 C15 C20 118.1(5) . . ?
C17 C18 C19 118.6(5) . . ?
C17 C16 C15 120.3(5) . . ?
C20 C19 C18 120.8(5) . . ?
C19 C20 C15 120.0(5) . . ?
C18 C17 C16 121.6(5) . . ?
C15 N4 C6 123.9(4) . . ?
C15 N4 C14 119.9(4) . . ?
C6 N4 C14 109.2(4) . . ?
C6 N2 C7 114.5(4) . . ?
C6 N2 C13 102.1(4) . . ?
C7 N2 C13 110.3(4) . . ?
C6 N2 Cd1 114.7(3) . . ?
C7 N2 Cd1 108.4(3) . . ?
C13 N2 Cd1 106.3(3) . . ?
N4 C6 N2 106.3(4) . . ?
N4 C6 C5 111.0(4) . . ?
N2 C6 C5 110.9(4) . . ?
N4 C14 C13 103.4(4) . . ?
N2 C13 C14 105.0(4) . . ?
C12 N3 C8 117.8(4) . . ?
C12 N3 Cd1 124.7(3) . . ?
C8 N3 Cd1 117.3(3) . . ?
C5 N1 C1 118.1(4) . . ?
C5 N1 Cd1 120.2(3) . . ?
C1 N1 Cd1 121.7(3) . . ?
N3 C12 C11 123.2(5) . . ?
C3 C4 C5 119.3(5) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 117.9(4) . . ?
C4 C5 C6 120.2(5) . . ?
C10 C9 C8 119.1(5) . . ?
C9 C10 C11 119.4(5) . . ?
C10 C11 C12 118.1(5) . . ?
N3 C8 C9 122.3(5) . . ?
N3 C8 C7 117.0(4) . . ?
C9 C8 C7 120.7(5) . . ?
N1 C1 C2 123.0(5) . . ?
C1 C2 C3 118.6(5) . . ?
C4 C3 C2 119.1(5) . . ?
N2 C7 C8 108.8(4) . . ?
N2 C7 S1 110.9(3) . . ?
C8 C7 S1 107.9(4) . . ?
C21 S1 C7 102.7(3) . . ?
C22 C21 S1 112.2(4) . . ?
O1 C22 C21 111.6(5) . . ?
N5 C24 C23 178.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_anti-[Zn(LPhSEt)Cl2]CH3CN
_database_code_depnum_ccdc_archive 'CCDC 1534800'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-09-06 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         'C22 H24 Cl2 N4 S Zn, C2 H3 N'
_chemical_formula_sum            'C24 H27 Cl2 N5 S Zn'
_chemical_formula_weight         553.83

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'
S S 0.1246 0.1234 '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/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                   36.547(7)
_cell_length_b                   10.4667(19)
_cell_length_c                   13.743(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.796(3)
_cell_angle_gamma                90
_cell_volume                     5164.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8388
_cell_measurement_theta_min      2.269
_cell_measurement_theta_max      27.929

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30719
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11932
_reflns_number_gt                8802
_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       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (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)+(0.0181P)²+20.4431P] 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_number_reflns         11932
_refine_ls_number_parameters     603
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.106
_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 0.90462(2) 0.49911(4) 0.55274(3) 0.01992(12) Uani 1 1 d . . . . .
Cl1A Cl 0.89918(3) 0.61715(10) 0.41183(8) 0.0313(2) Uani 1 1 d . . . . .
Cl2A Cl 0.93303(3) 0.31002(10) 0.53493(8) 0.0302(2) Uani 1 1 d . . . . .
S1A S 0.91985(3) 0.46473(10) 0.82532(8) 0.0286(2) Uani 1 1 d . . . . .
N1A N 0.84885(10) 0.4315(3) 0.5339(3) 0.0255(8) Uani 1 1 d . . . . .
N2A N 0.88015(9) 0.5996(3) 0.6689(2) 0.0185(7) Uani 1 1 d . . . . .
N3A N 0.95027(10) 0.6005(3) 0.6374(3) 0.0243(8) Uani 1 1 d . . . . .
N4A N 0.82358(10) 0.6412(3) 0.7207(3) 0.0225(7) Uani 1 1 d . . . . .
C1A C 0.83364(13) 0.3664(4) 0.4524(3) 0.0300(10) Uani 1 1 d . . . . .
H1AA H 0.8494 0.3375 0.4093 0.036 Uiso 1 1 calc R U . . .
C2A C 0.79596(13) 0.3394(4) 0.4285(4) 0.0310(10) Uani 1 1 d . . . . .
H2AA H 0.7860 0.2939 0.3697 0.037 Uiso 1 1 calc R U . . .
C3A C 0.77338(13) 0.3797(4) 0.4916(3) 0.0269(9) Uani 1 1 d . . . . .
H3AA H 0.7475 0.3603 0.4782 0.032 Uiso 1 1 calc R U . . .
C4A C 0.78896(12) 0.4501(4) 0.5761(3) 0.0257(9) Uani 1 1 d . . . . .
H4AA H 0.7736 0.4820 0.6194 0.031 Uiso 1 1 calc R U . . .
C5A C 0.82663(12) 0.4723(4) 0.5955(3) 0.0224(8) Uani 1 1 d . . . . .
C6A C 0.84611(11) 0.5397(4) 0.6892(3) 0.0226(8) Uani 1 1 d . . . . .
H6AA H 0.8527 0.4759 0.7438 0.027 Uiso 1 1 calc R U . . .
C7A C 0.91006(12) 0.6161(4) 0.7582(3) 0.0234(9) Uani 1 1 d . . . . .
H7AA H 0.9028 0.6832 0.8028 0.028 Uiso 1 1 calc R U . . .
C8A C 0.94487(12) 0.6553(4) 0.7218(3) 0.0239(9) Uani 1 1 d . . . . .
C9A C 0.97054(13) 0.7406(5) 0.7741(3) 0.0325(10) Uani 1 1 d . . . . .
H9AA H 0.9661 0.7799 0.8330 0.039 Uiso 1 1 calc R U . . .
C10A C 1.00258(14) 0.7666(6) 0.7382(4) 0.0417(13) Uani 1 1 d . . . . .
H10A H 1.0207 0.8237 0.7728 0.050 Uiso 1 1 calc R U . . .
C11A C 1.00817(14) 0.7091(5) 0.6517(4) 0.0369(11) Uani 1 1 d . . . . .
H11A H 1.0300 0.7263 0.6258 0.044 Uiso 1 1 calc R U . . .
C12A C 0.98135(13) 0.6260(5) 0.6034(3) 0.0328(10) Uani 1 1 d . . . . .
H12A H 0.9852 0.5858 0.5442 0.039 Uiso 1 1 calc R U . . .
C13A C 0.86580(12) 0.7285(4) 0.6299(3) 0.0242(9) Uani 1 1 d . . . . .
H13A H 0.8543 0.7231 0.5589 0.029 Uiso 1 1 calc R U . . .
H13B H 0.8862 0.7919 0.6382 0.029 Uiso 1 1 calc R U . . .
C14A C 0.83696(12) 0.7649(4) 0.6917(3) 0.0231(9) Uani 1 1 d . . . . .
H14A H 0.8484 0.8154 0.7505 0.028 Uiso 1 1 calc R U . . .
H14B H 0.8164 0.8150 0.6521 0.028 Uiso 1 1 calc R U . . .
C15A C 0.80745(11) 0.6304(4) 0.8049(3) 0.0222(8) Uani 1 1 d . . . . .
C16A C 0.80265(13) 0.5119(4) 0.8483(3) 0.0285(10) Uani 1 1 d . . . . .
H16A H 0.8109 0.4362 0.8209 0.034 Uiso 1 1 calc R U . . .
C17A C 0.78598(13) 0.5039(4) 0.9305(3) 0.0314(10) Uani 1 1 d . . . . .
H17A H 0.7836 0.4231 0.9602 0.038 Uiso 1 1 calc R U . . .
C18A C 0.77256(13) 0.6132(5) 0.9704(3) 0.0305(10) Uani 1 1 d . . . . .
H18A H 0.7607 0.6073 1.0262 0.037 Uiso 1 1 calc R U . . .
C19A C 0.77686(12) 0.7294(4) 0.9274(3) 0.0280(10) Uani 1 1 d . . . . .
H19A H 0.7676 0.8041 0.9538 0.034 Uiso 1 1 calc R U . . .
C20A C 0.79438(12) 0.7403(4) 0.8464(3) 0.0268(9) Uani 1 1 d . . . . .
H20A H 0.7975 0.8220 0.8190 0.032 Uiso 1 1 calc R U . . .
C21A C 0.90788(14) 0.5038(4) 0.9452(3) 0.0314(10) Uani 1 1 d . . . . .
H21A H 0.8871 0.5661 0.9351 0.038 Uiso 1 1 calc R U . . .
H21B H 0.8992 0.4255 0.9742 0.038 Uiso 1 1 calc R U . . .
C22A C 0.94023(17) 0.5588(5) 1.0168(4) 0.0454(13) Uani 1 1 d . . . . .
H22A H 0.9326 0.5766 1.0801 0.068 Uiso 1 1 calc R U . . .
H22B H 0.9483 0.6384 0.9896 0.068 Uiso 1 1 calc R U . . .
H22C H 0.9609 0.4975 1.0272 0.068 Uiso 1 1 calc R U . . .
Zn2 Zn 0.59539(2) 0.50552(4) 0.13534(3) 0.02110(12) Uani 1 1 d . . . . .
Cl1B Cl 0.57194(4) 0.30665(10) 0.10959(9) 0.0364(3) Uani 1 1 d . . . . .
Cl2B Cl 0.59483(4) 0.61242(12) -0.00874(9) 0.0402(3) Uani 1 1 d . . . . .
S1B S 0.58046(3) 0.45510(10) 0.39713(8) 0.0267(2) Uani 1 1 d . . . . .
N1B N 0.65356(11) 0.4575(3) 0.1628(3) 0.0274(8) Uani 1 1 d . . . . .
N2B N 0.61846(10) 0.5988(3) 0.2791(2) 0.0197(7) Uani 1 1 d . . . . .
N3B N 0.54889(10) 0.5994(3) 0.1758(3) 0.0268(8) Uani 1 1 d . . . . .
N4B N 0.67333(10) 0.6279(3) 0.3956(2) 0.0232(7) Uani 1 1 d . . . . .
C1B C 0.67101(14) 0.4123(5) 0.0919(3) 0.0349(11) Uani 1 1 d . . . . .
H1BA H 0.6563 0.3865 0.0305 0.042 Uiso 1 1 calc R U . . .
C2B C 0.70892(14) 0.4017(5) 0.1041(3) 0.0347(11) Uani 1 1 d . . . . .
H2BA H 0.7202 0.3697 0.0521 0.042 Uiso 1 1 calc R U . . .
C3B C 0.73060(14) 0.4382(4) 0.1934(3) 0.0323(10) Uani 1 1 d . . . . .
H3BA H 0.7570 0.4313 0.2042 0.039 Uiso 1 1 calc R U . . .
C4B C 0.71269(12) 0.4855(4) 0.2674(3) 0.0250(9) Uani 1 1 d . . . . .
H4BA H 0.7268 0.5123 0.3293 0.030 Uiso 1 1 calc R U . . .
C5B C 0.67441(12) 0.4929(4) 0.2495(3) 0.0223(8) Uani 1 1 d . . . . .
C6B C 0.65274(12) 0.5348(4) 0.3284(3) 0.0221(8) Uani 1 1 d . . . . .
H6BA H 0.6465 0.4589 0.3663 0.026 Uiso 1 1 calc R U . . .
C7B C 0.58825(12) 0.6070(4) 0.3387(3) 0.0218(8) Uani 1 1 d . . . . .
H7BA H 0.5947 0.6744 0.3907 0.026 Uiso 1 1 calc R U . . .
C8B C 0.55296(13) 0.6441(4) 0.2683(3) 0.0271(9) Uani 1 1 d . . . . .
C9B C 0.52563(14) 0.7185(5) 0.2995(4) 0.0364(11) Uani 1 1 d . . . . .
H9BA H 0.5292 0.7516 0.3649 0.044 Uiso 1 1 calc R U . . .
C10B C 0.49339(15) 0.7426(5) 0.2330(4) 0.0443(13) Uani 1 1 d . . . . .
H10B H 0.4743 0.7927 0.2523 0.053 Uiso 1 1 calc R U . . .
C11B C 0.48865(14) 0.6937(5) 0.1372(4) 0.0382(12) Uani 1 1 d . . . . .
H11B H 0.4663 0.7082 0.0908 0.046 Uiso 1 1 calc R U . . .
C12B C 0.51740(13) 0.6236(5) 0.1115(3) 0.0340(11) Uani 1 1 d . . . . .
H12B H 0.5147 0.5915 0.0459 0.041 Uiso 1 1 calc R U . . .
C13B C 0.63249(12) 0.7320(4) 0.2665(3) 0.0219(8) Uani 1 1 d . . . . .
H13C H 0.6119 0.7947 0.2602 0.026 Uiso 1 1 calc R U . . .
H13D H 0.6440 0.7374 0.2068 0.026 Uiso 1 1 calc R U . . .
C14B C 0.66153(12) 0.7570(4) 0.3604(3) 0.0233(9) Uani 1 1 d . . . . .
H14C H 0.6828 0.8068 0.3452 0.028 Uiso 1 1 calc R U . . .
H14D H 0.6504 0.8037 0.4104 0.028 Uiso 1 1 calc R U . . .
C15B C 0.68552(11) 0.6028(4) 0.4964(3) 0.0211(8) Uani 1 1 d . . . . .
C16B C 0.68646(12) 0.4800(4) 0.5354(3) 0.0254(9) Uani 1 1 d . . . . .
H16B H 0.6786 0.4099 0.4927 0.031 Uiso 1 1 calc R U . . .
C17B C 0.69876(13) 0.4584(4) 0.6362(3) 0.0293(10) Uani 1 1 d . . . . .
H17B H 0.6981 0.3743 0.6618 0.035 Uiso 1 1 calc R U . . .
C18B C 0.71185(13) 0.5576(5) 0.6993(3) 0.0323(10) Uani 1 1 d . . . . .
H18B H 0.7205 0.5427 0.7679 0.039 Uiso 1 1 calc R U . . .
C19B C 0.71213(12) 0.6798(4) 0.6599(3) 0.0283(10) Uani 1 1 d . . . . .
H19B H 0.7216 0.7486 0.7024 0.034 Uiso 1 1 calc R U . . .
C20B C 0.69900(12) 0.7039(4) 0.5608(3) 0.0277(9) Uani 1 1 d . . . . .
H20B H 0.6990 0.7886 0.5361 0.033 Uiso 1 1 calc R U . . .
C21B C 0.58998(14) 0.5016(5) 0.5275(3) 0.0354(11) Uani 1 1 d . . . . .
H21C H 0.5998 0.4264 0.5678 0.043 Uiso 1 1 calc R U . . .
H21D H 0.6097 0.5679 0.5372 0.043 Uiso 1 1 calc R U . . .
C22B C 0.55697(16) 0.5518(5) 0.5651(4) 0.0428(12) Uani 1 1 d . . . . .
H22D H 0.5637 0.5662 0.6366 0.064 Uiso 1 1 calc R U . . .
H22E H 0.5366 0.4896 0.5514 0.064 Uiso 1 1 calc R U . . .
H22F H 0.5489 0.6326 0.5317 0.064 Uiso 1 1 calc R U . . .
N1S N 0.68621(15) 0.2133(4) 0.3684(3) 0.0471(12) Uani 1 1 d . . . . .
C11S C 0.65906(18) 0.1651(5) 0.3372(4) 0.0418(13) Uani 1 1 d . . . . .
C12S C 0.62427(19) 0.1027(6) 0.2964(5) 0.0613(18) Uani 1 1 d . . . . .
H12C H 0.6127 0.0708 0.3505 0.092 Uiso 1 1 calc R U . . .
H12D H 0.6290 0.0312 0.2545 0.092 Uiso 1 1 calc R U . . .
H12E H 0.6075 0.1640 0.2566 0.092 Uiso 1 1 calc R U . . .
N2SA N 0.8232(4) 0.3675(15) 0.1818(11) 0.049(2) Uani 0.475(15) 1 d . U P A 1
N2SB N 0.8223(4) 0.3088(13) 0.2030(10) 0.049(2) Uani 0.525(15) 1 d . U P A 2
C21S C 0.85329(18) 0.3548(6) 0.2026(4) 0.0465(14) Uani 1 1 d . . . . .
C22S C 0.89297(17) 0.3757(6) 0.2189(5) 0.0561(16) Uani 1 1 d . . . . .
H22G H 0.9043 0.3451 0.2851 0.084 Uiso 1 1 calc R U . . .
H22H H 0.8980 0.4672 0.2138 0.084 Uiso 1 1 calc R U . . .
H22I H 0.9036 0.3290 0.1690 0.084 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 N1A 2.127(4) . ?
Zn1 N3A 2.130(4) . ?
Zn1 N2A 2.234(3) . ?
Zn1 Cl2A 2.2694(12) . ?
Zn1 Cl1A 2.2741(11) . ?
S1A C21A 1.829(5) . ?
S1A C7A 1.834(4) . ?
N1A C1A 1.340(5) . ?
N1A C5A 1.347(5) . ?
N2A C6A 1.466(5) . ?
N2A C7A 1.493(5) . ?
N2A C13A 1.508(5) . ?
N3A C12A 1.333(6) . ?
N3A C8A 1.341(5) . ?
N4A C15A 1.398(5) . ?
N4A C6A 1.459(5) . ?
N4A C14A 1.465(5) . ?
C1A C2A 1.384(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.371(6) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.404(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.372(6) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.523(6) . ?
C6A H6AA 1.0000 . ?
C7A C8A 1.508(6) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.393(6) . ?
C9A C10A 1.380(7) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.382(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.383(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.521(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.401(6) . ?
C15A C20A 1.407(6) . ?
C16A C17A 1.383(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.397(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.373(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.389(6) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.504(7) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Zn2 N3B 2.125(4) . ?
Zn2 N1B 2.148(4) . ?
Zn2 N2B 2.224(3) . ?
Zn2 Cl1B 2.2537(12) . ?
Zn2 Cl2B 2.2711(12) . ?
S1B C21B 1.826(5) . ?
S1B C7B 1.828(4) . ?
N1B C5B 1.340(5) . ?
N1B C1B 1.347(6) . ?
N2B C6B 1.469(5) . ?
N2B C7B 1.495(5) . ?
N2B C13B 1.507(5) . ?
N3B C8B 1.337(5) . ?
N3B C12B 1.337(6) . ?
N4B C15B 1.399(5) . ?
N4B C6B 1.453(5) . ?
N4B C14B 1.472(5) . ?
C1B C2B 1.369(7) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.385(7) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.399(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.377(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.522(6) . ?
C6B H6BA 1.0000 . ?
C7B C8B 1.510(6) . ?
C7B H7BA 1.0000 . ?
C8B C9B 1.396(6) . ?
C9B C10B 1.372(7) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.393(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.533(6) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.390(6) . ?
C15B C20B 1.409(6) . ?
C16B C17B 1.392(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.379(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.390(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.380(6) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.494(7) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
N1S C11S 1.124(7) . ?
C11S C12S 1.446(8) . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
N2SA C21S 1.091(16) . ?
N2SB C21S 1.233(15) . ?
C21S C22S 1.442(9) . ?
C22S H22G 0.9800 . ?
C22S H22H 0.9800 . ?
C22S H22I 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
N1A Zn1 N3A 150.09(14) . . ?
N1A Zn1 N2A 74.96(13) . . ?
N3A Zn1 N2A 75.67(13) . . ?
N1A Zn1 Cl2A 98.30(10) . . ?
N3A Zn1 Cl2A 99.56(10) . . ?
N2A Zn1 Cl2A 137.77(9) . . ?
N1A Zn1 Cl1A 98.53(10) . . ?
N3A Zn1 Cl1A 97.41(10) . . ?
N2A Zn1 Cl1A 111.69(9) . . ?
Cl2A Zn1 Cl1A 110.53(5) . . ?
C21A S1A C7A 101.7(2) . . ?
C1A N1A C5A 118.8(4) . . ?
C1A N1A Zn1 120.6(3) . . ?
C5A N1A Zn1 119.7(3) . . ?
C6A N2A C7A 114.2(3) . . ?
C6A N2A C13A 101.5(3) . . ?
C7A N2A C13A 110.0(3) . . ?
C6A N2A Zn1 113.7(2) . . ?
C7A N2A Zn1 108.2(2) . . ?
C13A N2A Zn1 109.1(2) . . ?
C12A N3A C8A 119.4(4) . . ?
C12A N3A Zn1 122.7(3) . . ?
C8A N3A Zn1 117.3(3) . . ?
C15A N4A C6A 122.4(3) . . ?
C15A N4A C14A 120.7(3) . . ?
C6A N4A C14A 109.1(3) . . ?
N1A C1A C2A 122.8(4) . . ?
N1A C1A H1AA 118.6 . . ?
C2A C1A H1AA 118.6 . . ?
C3A C2A C1A 118.5(4) . . ?
C3A C2A H2AA 120.8 . . ?
C1A C2A H2AA 120.8 . . ?
C2A C3A C4A 119.1(4) . . ?
C2A C3A H3AA 120.4 . . ?
C4A C3A H3AA 120.4 . . ?
C5A C4A C3A 119.1(4) . . ?
C5A C4A H4AA 120.5 . . ?
C3A C4A H4AA 120.5 . . ?
N1A C5A C4A 121.7(4) . . ?
N1A C5A C6A 115.9(4) . . ?
C4A C5A C6A 122.4(4) . . ?
N4A C6A N2A 106.9(3) . . ?
N4A C6A C5A 112.9(3) . . ?
N2A C6A C5A 108.4(3) . . ?
N4A C6A H6AA 109.5 . . ?
N2A C6A H6AA 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
N2A C7A C8A 107.0(3) . . ?
N2A C7A S1A 111.0(3) . . ?
C8A C7A S1A 107.7(3) . . ?
N2A C7A H7AA 110.4 . . ?
C8A C7A H7AA 110.4 . . ?
S1A C7A H7AA 110.4 . . ?
N3A C8A C9A 121.7(4) . . ?
N3A C8A C7A 116.1(4) . . ?
C9A C8A C7A 122.1(4) . . ?
C10A C9A C8A 118.5(4) . . ?
C10A C9A H9AA 120.7 . . ?
C8A C9A H9AA 120.7 . . ?
C9A C10A C11A 119.6(4) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A C12A 118.7(5) . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A H11A 120.6 . . ?
N3A C12A C11A 122.1(4) . . ?
N3A C12A H12A 119.0 . . ?
C11A C12A H12A 119.0 . . ?
N2A C13A C14A 104.9(3) . . ?
N2A C13A H13A 110.8 . . ?
C14A C13A H13A 110.8 . . ?
N2A C13A H13B 110.8 . . ?
C14A C13A H13B 110.8 . . ?
H13A C13A H13B 108.8 . . ?
N4A C14A C13A 103.4(3) . . ?
N4A C14A H14A 111.1 . . ?
C13A C14A H14A 111.1 . . ?
N4A C14A H14B 111.1 . . ?
C13A C14A H14B 111.1 . . ?
H14A C14A H14B 109.0 . . ?
N4A C15A C16A 122.0(4) . . ?
N4A C15A C20A 119.8(4) . . ?
C16A C15A C20A 118.2(4) . . ?
C17A C16A C15A 120.7(4) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 120.8(4) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C19A C18A C17A 118.6(4) . . ?
C19A C18A H18A 120.7 . . ?
C17A C18A H18A 120.7 . . ?
C18A C19A C20A 121.7(4) . . ?
C18A C19A H19A 119.2 . . ?
C20A C19A H19A 119.2 . . ?
C19A C20A C15A 120.0(4) . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C22A C21A S1A 112.5(4) . . ?
C22A C21A H21A 109.1 . . ?
S1A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
S1A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N3B Zn2 N1B 151.13(14) . . ?
N3B Zn2 N2B 75.71(13) . . ?
N1B Zn2 N2B 75.43(13) . . ?
N3B Zn2 Cl1B 99.71(11) . . ?
N1B Zn2 Cl1B 98.42(10) . . ?
N2B Zn2 Cl1B 127.93(9) . . ?
N3B Zn2 Cl2B 97.09(10) . . ?
N1B Zn2 Cl2B 96.63(11) . . ?
N2B Zn2 Cl2B 119.90(9) . . ?
Cl1B Zn2 Cl2B 112.15(5) . . ?
C21B S1B C7B 100.5(2) . . ?
C5B N1B C1B 118.2(4) . . ?
C5B N1B Zn2 118.1(3) . . ?
C1B N1B Zn2 122.8(3) . . ?
C6B N2B C7B 115.3(3) . . ?
C6B N2B C13B 101.3(3) . . ?
C7B N2B C13B 108.2(3) . . ?
C6B N2B Zn2 111.0(2) . . ?
C7B N2B Zn2 108.4(2) . . ?
C13B N2B Zn2 112.6(2) . . ?
C8B N3B C12B 119.4(4) . . ?
C8B N3B Zn2 117.3(3) . . ?
C12B N3B Zn2 123.1(3) . . ?
C15B N4B C6B 122.3(3) . . ?
C15B N4B C14B 121.2(3) . . ?
C6B N4B C14B 108.8(3) . . ?
N1B C1B C2B 123.1(4) . . ?
N1B C1B H1BA 118.5 . . ?
C2B C1B H1BA 118.5 . . ?
C1B C2B C3B 119.0(4) . . ?
C1B C2B H2BA 120.5 . . ?
C3B C2B H2BA 120.5 . . ?
C2B C3B C4B 118.3(4) . . ?
C2B C3B H3BA 120.8 . . ?
C4B C3B H3BA 120.8 . . ?
C5B C4B C3B 119.2(4) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
N1B C5B C4B 122.2(4) . . ?
N1B C5B C6B 115.3(4) . . ?
C4B C5B C6B 122.4(4) . . ?
N4B C6B N2B 106.4(3) . . ?
N4B C6B C5B 111.7(3) . . ?
N2B C6B C5B 108.4(3) . . ?
N4B C6B H6BA 110.1 . . ?
N2B C6B H6BA 110.1 . . ?
C5B C6B H6BA 110.1 . . ?
N2B C7B C8B 107.1(3) . . ?
N2B C7B S1B 112.5(3) . . ?
C8B C7B S1B 108.7(3) . . ?
N2B C7B H7BA 109.5 . . ?
C8B C7B H7BA 109.5 . . ?
S1B C7B H7BA 109.5 . . ?
N3B C8B C9B 121.9(4) . . ?
N3B C8B C7B 116.6(4) . . ?
C9B C8B C7B 121.4(4) . . ?
C10B C9B C8B 118.2(5) . . ?
C10B C9B H9BA 120.9 . . ?
C8B C9B H9BA 120.9 . . ?
C9B C10B C11B 120.1(5) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 118.1(4) . . ?
C12B C11B H11B 121.0 . . ?
C10B C11B H11B 121.0 . . ?
N3B C12B C11B 122.3(4) . . ?
N3B C12B H12B 118.8 . . ?
C11B C12B H12B 118.8 . . ?
N2B C13B C14B 104.9(3) . . ?
N2B C13B H13C 110.8 . . ?
C14B C13B H13C 110.8 . . ?
N2B C13B H13D 110.8 . . ?
C14B C13B H13D 110.8 . . ?
H13C C13B H13D 108.8 . . ?
N4B C14B C13B 103.5(3) . . ?
N4B C14B H14C 111.1 . . ?
C13B C14B H14C 111.1 . . ?
N4B C14B H14D 111.1 . . ?
C13B C14B H14D 111.1 . . ?
H14C C14B H14D 109.0 . . ?
C16B C15B N4B 122.5(4) . . ?
C16B C15B C20B 118.1(4) . . ?
N4B C15B C20B 119.4(4) . . ?
C15B C16B C17B 120.9(4) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B H16B 119.5 . . ?
C18B C17B C16B 120.8(4) . . ?
C18B C17B H17B 119.6 . . ?
C16B C17B H17B 119.6 . . ?
C17B C18B C19B 118.4(4) . . ?
C17B C18B H18B 120.8 . . ?
C19B C18B H18B 120.8 . . ?
C20B C19B C18B 121.7(4) . . ?
C20B C19B H19B 119.2 . . ?
C18B C19B H19B 119.2 . . ?
C19B C20B C15B 120.0(4) . . ?
C19B C20B H20B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C22B C21B S1B 114.5(4) . . ?
C22B C21B H21C 108.6 . . ?
S1B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
S1B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N1S C11S C12S 179.6(7) . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
N2SA C21S C22S 163.2(10) . . ?
N2SB C21S C22S 163.2(9) . . ?
C21S C22S H22G 109.5 . . ?
C21S C22S H22H 109.5 . . ?
H22G C22S H22H 109.5 . . ?
C21S C22S H22I 109.5 . . ?
H22G C22S H22I 109.5 . . ?
H22H C22S H22I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C1A C2A 0.2(7) . . . . ?
Zn1 N1A C1A C2A -168.7(3) . . . . ?
N1A C1A C2A C3A -0.8(7) . . . . ?
C1A C2A C3A C4A 2.0(7) . . . . ?
C2A C3A C4A C5A -2.6(6) . . . . ?
C1A N1A C5A C4A -0.8(6) . . . . ?
Zn1 N1A C5A C4A 168.2(3) . . . . ?
C1A N1A C5A C6A 177.0(4) . . . . ?
Zn1 N1A C5A C6A -14.0(5) . . . . ?
C3A C4A C5A N1A 2.0(6) . . . . ?
C3A C4A C5A C6A -175.7(4) . . . . ?
C15A N4A C6A N2A -132.0(4) . . . . ?
C14A N4A C6A N2A 17.3(4) . . . . ?
C15A N4A C6A C5A 108.8(4) . . . . ?
C14A N4A C6A C5A -101.9(4) . . . . ?
C7A N2A C6A N4A 84.7(4) . . . . ?
C13A N2A C6A N4A -33.5(4) . . . . ?
Zn1 N2A C6A N4A -150.5(2) . . . . ?
C7A N2A C6A C5A -153.3(3) . . . . ?
C13A N2A C6A C5A 88.5(4) . . . . ?
Zn1 N2A C6A C5A -28.5(4) . . . . ?
N1A C5A C6A N4A 146.1(4) . . . . ?
C4A C5A C6A N4A -36.1(5) . . . . ?
N1A C5A C6A N2A 27.8(5) . . . . ?
C4A C5A C6A N2A -154.4(4) . . . . ?
C6A N2A C7A C8A 169.7(3) . . . . ?
C13A N2A C7A C8A -77.0(4) . . . . ?
Zn1 N2A C7A C8A 42.0(3) . . . . ?
C6A N2A C7A S1A 52.4(4) . . . . ?
C13A N2A C7A S1A 165.7(3) . . . . ?
Zn1 N2A C7A S1A -75.3(3) . . . . ?
C21A S1A C7A N2A -118.2(3) . . . . ?
C21A S1A C7A C8A 125.0(3) . . . . ?
C12A N3A C8A C9A 1.4(7) . . . . ?
Zn1 N3A C8A C9A -169.4(3) . . . . ?
C12A N3A C8A C7A -176.8(4) . . . . ?
Zn1 N3A C8A C7A 12.4(5) . . . . ?
N2A C7A C8A N3A -37.1(5) . . . . ?
S1A C7A C8A N3A 82.3(4) . . . . ?
N2A C7A C8A C9A 144.7(4) . . . . ?
S1A C7A C8A C9A -95.9(4) . . . . ?
N3A C8A C9A C10A -1.3(7) . . . . ?
C7A C8A C9A C10A 176.8(4) . . . . ?
C8A C9A C10A C11A 0.7(8) . . . . ?
C9A C10A C11A C12A -0.3(8) . . . . ?
C8A N3A C12A C11A -1.0(7) . . . . ?
Zn1 N3A C12A C11A 169.2(4) . . . . ?
C10A C11A C12A N3A 0.5(8) . . . . ?
C6A N2A C13A C14A 37.4(4) . . . . ?
C7A N2A C13A C14A -83.8(4) . . . . ?
Zn1 N2A C13A C14A 157.7(3) . . . . ?
C15A N4A C14A C13A 156.5(4) . . . . ?
C6A N4A C14A C13A 6.6(4) . . . . ?
N2A C13A C14A N4A -27.4(4) . . . . ?
C6A N4A C15A C16A -18.4(6) . . . . ?
C14A N4A C15A C16A -164.3(4) . . . . ?
C6A N4A C15A C20A 163.7(4) . . . . ?
C14A N4A C15A C20A 17.8(6) . . . . ?
N4A C15A C16A C17A -178.8(4) . . . . ?
C20A C15A C16A C17A -0.9(6) . . . . ?
C15A C16A C17A C18A 1.9(7) . . . . ?
C16A C17A C18A C19A -1.1(7) . . . . ?
C17A C18A C19A C20A -0.5(7) . . . . ?
C18A C19A C20A C15A 1.5(7) . . . . ?
N4A C15A C20A C19A 177.2(4) . . . . ?
C16A C15A C20A C19A -0.8(6) . . . . ?
C7A S1A C21A C22A -88.4(4) . . . . ?
C5B N1B C1B C2B -0.5(7) . . . . ?
Zn2 N1B C1B C2B 168.7(4) . . . . ?
N1B C1B C2B C3B 0.4(8) . . . . ?
C1B C2B C3B C4B -0.5(7) . . . . ?
C2B C3B C4B C5B 0.7(6) . . . . ?
C1B N1B C5B C4B 0.7(6) . . . . ?
Zn2 N1B C5B C4B -169.1(3) . . . . ?
C1B N1B C5B C6B -176.1(4) . . . . ?
Zn2 N1B C5B C6B 14.1(5) . . . . ?
C3B C4B C5B N1B -0.8(6) . . . . ?
C3B C4B C5B C6B 175.8(4) . . . . ?
C15B N4B C6B N2B 126.1(4) . . . . ?
C14B N4B C6B N2B -23.5(4) . . . . ?
C15B N4B C6B C5B -115.8(4) . . . . ?
C14B N4B C6B C5B 94.6(4) . . . . ?
C7B N2B C6B N4B -79.4(4) . . . . ?
C13B N2B C6B N4B 37.1(4) . . . . ?
Zn2 N2B C6B N4B 156.9(2) . . . . ?
C7B N2B C6B C5B 160.4(3) . . . . ?
C13B N2B C6B C5B -83.1(4) . . . . ?
Zn2 N2B C6B C5B 36.6(4) . . . . ?
N1B C5B C6B N4B -150.8(3) . . . . ?
C4B C5B C6B N4B 32.4(5) . . . . ?
N1B C5B C6B N2B -33.9(5) . . . . ?
C4B C5B C6B N2B 149.3(4) . . . . ?
C6B N2B C7B C8B -166.0(3) . . . . ?
C13B N2B C7B C8B 81.4(4) . . . . ?
Zn2 N2B C7B C8B -40.9(3) . . . . ?
C6B N2B C7B S1B -46.7(4) . . . . ?
C13B N2B C7B S1B -159.2(3) . . . . ?
Zn2 N2B C7B S1B 78.4(3) . . . . ?
C21B S1B C7B N2B 120.3(3) . . . . ?
C21B S1B C7B C8B -121.3(3) . . . . ?
C12B N3B C8B C9B -1.7(7) . . . . ?
Zn2 N3B C8B C9B 173.2(4) . . . . ?
C12B N3B C8B C7B 176.7(4) . . . . ?
Zn2 N3B C8B C7B -8.4(5) . . . . ?
N2B C7B C8B N3B 33.7(5) . . . . ?
S1B C7B C8B N3B -88.1(4) . . . . ?
N2B C7B C8B C9B -147.9(4) . . . . ?
S1B C7B C8B C9B 90.3(5) . . . . ?
N3B C8B C9B C10B 1.8(8) . . . . ?
C7B C8B C9B C10B -176.5(5) . . . . ?
C8B C9B C10B C11B -0.3(8) . . . . ?
C9B C10B C11B C12B -1.3(8) . . . . ?
C8B N3B C12B C11B 0.0(7) . . . . ?
Zn2 N3B C12B C11B -174.6(4) . . . . ?
C10B C11B C12B N3B 1.5(8) . . . . ?
C6B N2B C13B C14B -37.0(4) . . . . ?
C7B N2B C13B C14B 84.7(4) . . . . ?
Zn2 N2B C13B C14B -155.6(3) . . . . ?
C15B N4B C14B C13B -150.4(4) . . . . ?
C6B N4B C14B C13B -0.4(4) . . . . ?
N2B C13B C14B N4B 23.4(4) . . . . ?
C6B N4B C15B C16B 14.9(6) . . . . ?
C14B N4B C15B C16B 160.7(4) . . . . ?
C6B N4B C15B C20B -168.1(4) . . . . ?
C14B N4B C15B C20B -22.2(6) . . . . ?
N4B C15B C16B C17B 180.0(4) . . . . ?
C20B C15B C16B C17B 2.9(6) . . . . ?
C15B C16B C17B C18B -2.8(7) . . . . ?
C16B C17B C18B C19B 0.6(7) . . . . ?
C17B C18B C19B C20B 1.4(7) . . . . ?
C18B C19B C20B C15B -1.2(7) . . . . ?
C16B C15B C20B C19B -0.9(6) . . . . ?
N4B C15B C20B C19B -178.1(4) . . . . ?
C7B S1B C21B C22B 88.2(4) . . . . ?

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
C6A H6AA S1A 1.00 2.50 3.081(4) 116.5 .
C7A H7AA Cl1A 1.00 2.59 3.568(4) 165.9 4_576
C11A H11A Cl2A 0.95 2.82 3.647(5) 145.7 3_766
C14A H14A Cl1A 0.99 2.71 3.643(4) 158.1 4_576
C21A H21B Cl2A 0.99 2.81 3.568(5) 133.5 4_566
C6B H6BA S1B 1.00 2.53 3.082(4) 114.8 .
C7B H7BA Cl2B 1.00 2.62 3.590(4) 162.4 4_576
C11B H11B Cl1B 0.95 2.85 3.686(5) 147.6 3_665
C14B H14D Cl2B 0.99 2.64 3.562(5) 154.6 4_576
C21B H21C Cl1B 0.99 2.75 3.521(5) 135.4 4_566
C12S H12C Cl2B 0.98 2.88 3.805(7) 156.9 4_566
C12S H12E Cl1B 0.98 2.65 3.600(6) 163.9 .

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_anti-[Zn(LPhSCH2CH2OH)Cl2]CH3CN
_database_code_depnum_ccdc_archive 'CCDC 1534799'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-09-06 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         'C22 H24 Cl2 N4 O S Zn, C2 H3 N'
_chemical_formula_sum            'C24 H27 Cl2 N5 O S Zn'
_chemical_formula_weight         569.83

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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.0819(5)
_cell_length_b                   11.9997(6)
_cell_length_c                   12.4935(6)
_cell_angle_alpha                105.8220(10)
_cell_angle_beta                 92.123(2)
_cell_angle_gamma                108.5890(10)
_cell_volume                     1230.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6789
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      28.139
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18510
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         2.388
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6108
_reflns_number_gt                4400
_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       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6108
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.32303(3) 0.12419(3) 0.23761(2) 0.01446(10) Uani 1 1 d . . . . .
Cl1 Cl 0.16068(8) 0.14193(6) 0.37028(5) 0.02134(16) Uani 1 1 d . . . . .
Cl2 Cl 0.22814(8) -0.04672(6) 0.08808(5) 0.02155(16) Uani 1 1 d . . . . .
S1 S 0.59189(8) 0.36369(6) 0.48421(5) 0.01871(16) Uani 1 1 d . . . . .
O1 O 0.9832(2) 0.65007(18) 0.64187(17) 0.0256(5) Uani 1 1 d . . . . .
H1O H 0.9440 0.7063 0.6532 0.026(9) Uiso 1 1 calc R . . . .
N1 N 0.2880(2) 0.25727(19) 0.15990(17) 0.0150(5) Uani 1 1 d . . . . .
N2 N 0.5553(2) 0.25912(19) 0.25487(17) 0.0137(4) Uani 1 1 d . . . . .
N3 N 0.4851(2) 0.05971(19) 0.32137(17) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.6994(2) 0.41857(19) 0.18721(18) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.1539(3) 0.2391(2) 0.0983(2) 0.0189(6) Uani 1 1 d . . . . .
H1A H 0.0674 0.1662 0.0909 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1358(3) 0.3217(2) 0.0453(2) 0.0190(6) Uani 1 1 d . . . . .
H2A H 0.0393 0.3060 0.0019 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2621(3) 0.4282(2) 0.0569(2) 0.0200(6) Uani 1 1 d . . . . .
H3A H 0.2528 0.4874 0.0222 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4008(3) 0.4475(2) 0.1189(2) 0.0161(6) Uani 1 1 d . . . . .
H4A H 0.4887 0.5197 0.1273 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4107(3) 0.3597(2) 0.1690(2) 0.0146(5) Uani 1 1 d . . . . .
C6 C 0.5595(3) 0.3771(2) 0.2400(2) 0.0145(5) Uani 1 1 d . . . . .
H6A H 0.5694 0.4380 0.3150 0.017 Uiso 1 1 calc R U . . .
C7 C 0.6493(3) 0.2732(2) 0.3613(2) 0.0143(5) Uani 1 1 d . . . . .
H7A H 0.7630 0.3136 0.3578 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6225(3) 0.1473(2) 0.3733(2) 0.0154(5) Uani 1 1 d . . . . .
C9 C 0.7336(3) 0.1235(2) 0.4339(2) 0.0172(6) Uani 1 1 d . . . . .
H9A H 0.8297 0.1870 0.4695 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7021(3) 0.0060(2) 0.4415(2) 0.0199(6) Uani 1 1 d . . . . .
H10A H 0.7754 -0.0122 0.4840 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5626(3) -0.0852(3) 0.3866(2) 0.0211(6) Uani 1 1 d . . . . .
H11A H 0.5391 -0.1672 0.3896 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4585(3) -0.0543(2) 0.3275(2) 0.0177(6) Uani 1 1 d . . . . .
H12A H 0.3632 -0.1171 0.2892 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6237(3) 0.2058(2) 0.1539(2) 0.0158(5) Uani 1 1 d . . . . .
H13A H 0.5422 0.1641 0.0874 0.019 Uiso 1 1 calc R U . . .
H13B H 0.6691 0.1454 0.1679 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7500(3) 0.3142(2) 0.1355(2) 0.0157(5) Uani 1 1 d . . . . .
H14A H 0.8541 0.3252 0.1727 0.019 Uiso 1 1 calc R U . . .
H14B H 0.7550 0.3035 0.0544 0.019 Uiso 1 1 calc R U . . .
C15 C 0.8051(3) 0.5384(2) 0.2213(2) 0.0143(5) Uani 1 1 d . . . . .
C16 C 0.7684(3) 0.6371(2) 0.2898(2) 0.0180(6) Uani 1 1 d . . . . .
H16A H 0.6681 0.6229 0.3142 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8773(3) 0.7546(2) 0.3217(2) 0.0207(6) Uani 1 1 d . . . . .
H17A H 0.8526 0.8200 0.3708 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0219(3) 0.7791(2) 0.2835(2) 0.0213(6) Uani 1 1 d . . . . .
H18A H 1.0950 0.8608 0.3043 0.026 Uiso 1 1 calc R U . . .
C19 C 1.0583(3) 0.6826(2) 0.2146(2) 0.0196(6) Uani 1 1 d . . . . .
H19A H 1.1574 0.6982 0.1882 0.024 Uiso 1 1 calc R U . . .
C20 C 0.9525(3) 0.5641(2) 0.1839(2) 0.0166(6) Uani 1 1 d . . . . .
H20A H 0.9798 0.4990 0.1368 0.020 Uiso 1 1 calc R U . . .
C21 C 0.7490(3) 0.5122(2) 0.5175(2) 0.0217(6) Uani 1 1 d . . . . .
H21A H 0.8069 0.5157 0.4522 0.026 Uiso 1 1 calc R U . . .
H21B H 0.7031 0.5787 0.5319 0.026 Uiso 1 1 calc R U . . .
C22 C 0.8612(3) 0.5338(3) 0.6186(2) 0.0230(6) Uani 1 1 d . . . . .
H22A H 0.8041 0.5315 0.6844 0.028 Uiso 1 1 calc R U . . .
H22B H 0.9072 0.4674 0.6047 0.028 Uiso 1 1 calc R U . . .
N1S N 0.4797(4) 0.2544(3) -0.0998(2) 0.0393(7) Uani 1 1 d . . . . .
C1S C 0.3613(4) 0.1757(3) -0.1218(2) 0.0324(8) Uani 1 1 d . . . . .
C2S C 0.2122(4) 0.0740(3) -0.1498(3) 0.0347(8) Uani 1 1 d . . . . .
H2S1 H 0.2070 0.0184 -0.2248 0.039(9) Uiso 1 1 calc R . . . .
H2S2 H 0.1259 0.1065 -0.1488 0.036(9) Uiso 1 1 calc R . . . .
H2S3 H 0.2035 0.0286 -0.0945 0.046(10) Uiso 1 1 calc R . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N2 2.171(2) . ?
Zn N1 2.177(2) . ?
Zn N3 2.217(2) . ?
Zn Cl2 2.2591(7) . ?
Zn Cl1 2.2705(7) . ?
S1 C21 1.821(3) . ?
S1 C7 1.822(3) . ?
O1 C22 1.424(3) . ?
O1 H1O 0.8400 . ?
N1 C1 1.339(3) . ?
N1 C5 1.344(3) . ?
N2 C6 1.466(3) . ?
N2 C7 1.492(3) . ?
N2 C13 1.502(3) . ?
N3 C12 1.335(3) . ?
N3 C8 1.347(3) . ?
N4 C15 1.388(3) . ?
N4 C6 1.461(3) . ?
N4 C14 1.465(3) . ?
C1 C2 1.379(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.512(3) . ?
C6 H6A 1.0000 . ?
C7 C8 1.502(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.385(3) . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.514(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.402(4) . ?
C15 C20 1.402(3) . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N1S C1S 1.146(4) . ?
C1S C2S 1.457(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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 Zn N1 75.18(7) . . ?
N2 Zn N3 73.98(8) . . ?
N1 Zn N3 149.12(8) . . ?
N2 Zn Cl2 122.27(6) . . ?
N1 Zn Cl2 98.64(6) . . ?
N3 Zn Cl2 96.42(6) . . ?
N2 Zn Cl1 122.54(6) . . ?
N1 Zn Cl1 98.46(6) . . ?
N3 Zn Cl1 99.24(6) . . ?
Cl2 Zn Cl1 115.17(3) . . ?
C21 S1 C7 102.00(13) . . ?
C22 O1 H1O 109.5 . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Zn 123.48(17) . . ?
C5 N1 Zn 118.00(17) . . ?
C6 N2 C7 113.23(19) . . ?
C6 N2 C13 102.03(18) . . ?
C7 N2 C13 111.31(19) . . ?
C6 N2 Zn 115.57(15) . . ?
C7 N2 Zn 109.84(15) . . ?
C13 N2 Zn 104.21(14) . . ?
C12 N3 C8 118.0(2) . . ?
C12 N3 Zn 126.86(17) . . ?
C8 N3 Zn 115.16(17) . . ?
C15 N4 C6 123.7(2) . . ?
C15 N4 C14 121.0(2) . . ?
C6 N4 C14 109.8(2) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 116.7(2) . . ?
C4 C5 C6 121.3(2) . . ?
N4 C6 N2 105.89(19) . . ?
N4 C6 C5 112.5(2) . . ?
N2 C6 C5 109.9(2) . . ?
N4 C6 H6A 109.5 . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C7 C8 108.4(2) . . ?
N2 C7 S1 112.19(17) . . ?
C8 C7 S1 107.95(17) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
S1 C7 H7A 109.4 . . ?
N3 C8 C9 122.4(2) . . ?
N3 C8 C7 116.1(2) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
N3 C12 C11 123.1(2) . . ?
N3 C12 H12A 118.4 . . ?
C11 C12 H12A 118.4 . . ?
N2 C13 C14 105.7(2) . . ?
N2 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
N2 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N4 C14 C13 103.1(2) . . ?
N4 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
N4 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
N4 C15 C16 122.3(2) . . ?
N4 C15 C20 119.8(2) . . ?
C16 C15 C20 118.0(2) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
C22 C21 S1 111.82(19) . . ?
C22 C21 H21A 109.3 . . ?
S1 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
S1 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
O1 C22 C21 110.5(2) . . ?
O1 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O1 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N1S C1S C2S 179.0(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.8(4) . . . . ?
Zn N1 C1 C2 -176.90(19) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C1 N1 C5 C4 1.4(4) . . . . ?
Zn N1 C5 C4 177.68(18) . . . . ?
C1 N1 C5 C6 179.6(2) . . . . ?
Zn N1 C5 C6 -4.1(3) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 C6 -178.9(2) . . . . ?
C15 N4 C6 N2 -134.8(2) . . . . ?
C14 N4 C6 N2 19.1(2) . . . . ?
C15 N4 C6 C5 105.1(3) . . . . ?
C14 N4 C6 C5 -101.0(2) . . . . ?
C7 N2 C6 N4 86.1(2) . . . . ?
C13 N2 C6 N4 -33.7(2) . . . . ?
Zn N2 C6 N4 -146.00(15) . . . . ?
C7 N2 C6 C5 -152.1(2) . . . . ?
C13 N2 C6 C5 88.1(2) . . . . ?
Zn N2 C6 C5 -24.2(2) . . . . ?
N1 C5 C6 N4 136.1(2) . . . . ?
C4 C5 C6 N4 -45.7(3) . . . . ?
N1 C5 C6 N2 18.3(3) . . . . ?
C4 C5 C6 N2 -163.5(2) . . . . ?
C6 N2 C7 C8 174.03(19) . . . . ?
C13 N2 C7 C8 -71.7(2) . . . . ?
Zn N2 C7 C8 43.2(2) . . . . ?
C6 N2 C7 S1 54.9(2) . . . . ?
C13 N2 C7 S1 169.16(16) . . . . ?
Zn N2 C7 S1 -75.96(17) . . . . ?
C21 S1 C7 N2 -102.87(18) . . . . ?
C21 S1 C7 C8 137.72(18) . . . . ?
C12 N3 C8 C9 -1.4(4) . . . . ?
Zn N3 C8 C9 176.99(19) . . . . ?
C12 N3 C8 C7 178.2(2) . . . . ?
Zn N3 C8 C7 -3.4(3) . . . . ?
N2 C7 C8 N3 -26.1(3) . . . . ?
S1 C7 C8 N3 95.7(2) . . . . ?
N2 C7 C8 C9 153.5(2) . . . . ?
S1 C7 C8 C9 -84.7(3) . . . . ?
N3 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C8 N3 C12 C11 1.8(4) . . . . ?
Zn N3 C12 C11 -176.35(19) . . . . ?
C10 C11 C12 N3 -0.6(4) . . . . ?
C6 N2 C13 C14 36.4(2) . . . . ?
C7 N2 C13 C14 -84.6(2) . . . . ?
Zn N2 C13 C14 157.03(16) . . . . ?
C15 N4 C14 C13 158.6(2) . . . . ?
C6 N4 C14 C13 3.9(3) . . . . ?
N2 C13 C14 N4 -24.9(2) . . . . ?
C6 N4 C15 C16 -16.3(4) . . . . ?
C14 N4 C15 C16 -167.5(2) . . . . ?
C6 N4 C15 C20 165.7(2) . . . . ?
C14 N4 C15 C20 14.6(3) . . . . ?
N4 C15 C16 C17 179.9(2) . . . . ?
C20 C15 C16 C17 -2.1(4) . . . . ?
C15 C16 C17 C18 2.8(4) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
N4 C15 C20 C19 178.7(2) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
C7 S1 C21 C22 -105.2(2) . . . . ?
S1 C21 C22 O1 179.53(18) . . . . ?

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
O1 H1O Cl1 0.84 2.38 3.199(2) 163.5 2_666
C6 H6A S1 1.00 2.53 3.107(3) 116.2 .
C7 H7A O1 1.00 2.20 3.172(3) 162.4 2_766
C14 H14A O1 0.99 2.59 3.461(3) 146.1 2_766
C21 H21B S1 0.99 2.99 3.840(3) 145.2 2_666
C2S H2S3 Cl2 0.98 2.70 3.660(3) 166.7 .

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_[Ni(sbPh)2](CdCl4)
_database_code_depnum_ccdc_archive 'CCDC 1534802'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 N6 Ni, Cd Cl4'
_chemical_formula_sum            'C28 H30 Cd Cl4 N6 Ni'
_chemical_formula_weight         763.49

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_HALL  '-P 2ybc'

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

_cell_length_a                   10.202(2)
_cell_length_b                   17.783(4)
_cell_length_c                   17.633(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90.00
_cell_volume                     3128.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.06

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31924
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.13
_reflns_number_total             5575
_reflns_number_gt                4265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5575
_refine_ls_number_parameters     361
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1113
_refine_ls_wR_factor_ref         0.3225
_refine_ls_wR_factor_gt          0.3075
_refine_ls_goodness_of_fit_ref   2.210
_refine_ls_restrained_S_all      2.211
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.68552(9) 0.24540(5) 0.45481(6) 0.0315(4) Uani 1 1 d . . .
Ni1 Ni 0.25767(15) 0.23008(9) 0.13671(10) 0.0288(5) Uani 1 1 d . . .
Cl4 Cl 0.8273(3) 0.23980(19) 0.3595(2) 0.0413(9) Uani 1 1 d . . .
N6 N 0.2103(11) 0.3201(5) 0.0580(6) 0.031(2) Uani 1 1 d . . .
N5 N 0.4369(12) 0.2757(6) 0.1376(6) 0.040(3) Uani 1 1 d . . .
N4 N 0.3972(10) 0.1495(6) 0.2112(6) 0.038(3) Uani 1 1 d . . .
H4A H 0.3506 0.1872 0.2210 0.045 Uiso 1 1 calc R . .
C23 C 0.4384(14) 0.3337(8) 0.0953(9) 0.047(4) Uani 1 1 d . . .
H23 H 0.5182 0.3582 0.0935 0.057 Uiso 1 1 calc R . .
C24 C 0.3071(14) 0.3611(9) 0.0486(8) 0.048(4) Uani 1 1 d . . .
C22 C 0.5557(15) 0.2420(7) 0.1855(9) 0.046(4) Uani 1 1 d . . .
H22A H 0.5724 0.2629 0.2374 0.055 Uiso 1 1 calc R . .
H22B H 0.6336 0.2511 0.1632 0.055 Uiso 1 1 calc R . .
C21 C 0.5274(13) 0.1592(9) 0.1875(9) 0.053(4) Uani 1 1 d . . .
H21A H 0.5232 0.1373 0.1366 0.063 Uiso 1 1 calc R . .
H21B H 0.5981 0.1343 0.2242 0.063 Uiso 1 1 calc R . .
N1 N 0.2176(11) 0.2884(7) 0.2405(8) 0.052(3) Uani 1 1 d . . .
H1A H 0.2894 0.2667 0.2333 0.063 Uiso 1 1 calc R . .
C25 C 0.2959(17) 0.4254(9) 0.0039(9) 0.063(5) Uani 1 1 d . . .
H25 H 0.3712 0.4516 -0.0034 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.7582(4) 0.1502(2) 0.5558(2) 0.0613(12) Uani 1 1 d . . .
Cl3 Cl 0.4481(3) 0.2261(2) 0.3890(2) 0.0497(10) Uani 1 1 d . . .
Cl2 Cl 0.6887(4) 0.3648(2) 0.5240(2) 0.0560(11) Uani 1 1 d . . .
C28 C 0.0904(16) 0.3442(9) 0.0270(9) 0.059(5) Uani 1 1 d . . .
H28 H 0.0189 0.3186 0.0402 0.071 Uiso 1 1 calc R . .
C14 C 0.3178(18) 0.1399(8) -0.0034(8) 0.051(4) Uani 1 1 d . . .
H14 H 0.4011 0.1633 0.0057 0.061 Uiso 1 1 calc R . .
N3 N 0.2346(13) 0.1560(6) 0.0405(7) 0.049(3) Uani 1 1 d . . .
C15 C 0.3534(13) 0.0723(8) 0.2166(8) 0.040(3) Uani 1 1 d . . .
C16 C 0.3092(16) 0.0513(8) 0.2843(8) 0.052(4) Uani 1 1 d . . .
H16 H 0.3015 0.0870 0.3217 0.063 Uiso 1 1 calc R . .
C20 C 0.3534(17) 0.0229(9) 0.1599(9) 0.058(4) Uani 1 1 d . . .
H20 H 0.3875 0.0355 0.1166 0.069 Uiso 1 1 calc R . .
C18 C 0.2708(19) -0.0731(9) 0.2330(12) 0.075(6) Uani 1 1 d . . .
H18 H 0.2462 -0.1227 0.2390 0.090 Uiso 1 1 calc R . .
C19 C 0.299(2) -0.0507(10) 0.1678(14) 0.117(10) Uani 1 1 d . . .
H19 H 0.2832 -0.0830 0.1254 0.140 Uiso 1 1 calc R . .
C17 C 0.2779(19) -0.0218(10) 0.2940(11) 0.073(5) Uani 1 1 d . . .
H17 H 0.2613 -0.0379 0.3413 0.087 Uiso 1 1 calc R . .
C9 C 0.0343(17) 0.1389(10) 0.0829(13) 0.079(6) Uani 1 1 d . . .
H9 H -0.0489 0.1164 0.0801 0.095 Uiso 1 1 calc R . .
C27 C 0.0593(17) 0.4030(10) -0.0228(9) 0.058(5) Uani 1 1 d . . .
H27 H -0.0274 0.4120 -0.0503 0.069 Uiso 1 1 calc R . .
C26 C 0.1679(16) 0.4494(9) -0.0296(9) 0.056(5) Uani 1 1 d . . .
H26 H 0.1541 0.4950 -0.0559 0.068 Uiso 1 1 calc R . .
C2 C 0.3153(13) 0.4052(9) 0.2341(8) 0.044(4) Uani 1 1 d . . .
H2 H 0.3968 0.3798 0.2426 0.053 Uiso 1 1 calc R . .
C1 C 0.2027(15) 0.3695(9) 0.2324(8) 0.050(4) Uani 1 1 d . . .
C6 C 0.0802(15) 0.4015(9) 0.2108(9) 0.057(4) Uani 1 1 d . . .
H6 H 0.0008 0.3741 0.2010 0.068 Uiso 1 1 calc R . .
C4 C 0.1885(18) 0.5216(9) 0.2048(9) 0.055(4) Uani 1 1 d . . .
H4 H 0.1826 0.5728 0.1937 0.067 Uiso 1 1 calc R . .
C7 C 0.1043(19) 0.2418(10) 0.2621(15) 0.083(7) Uani 1 1 d . . .
H7A H 0.0589 0.2718 0.2947 0.100 Uiso 1 1 calc R . .
H7B H 0.1423 0.1982 0.2918 0.100 Uiso 1 1 calc R . .
C10 C 0.1139(16) 0.1237(11) 0.0261(12) 0.075(6) Uani 1 1 d . . .
C3 C 0.308(2) 0.4844(10) 0.2225(11) 0.081(6) Uani 1 1 d . . .
H3 H 0.3868 0.5117 0.2272 0.097 Uiso 1 1 calc R . .
C5 C 0.085(3) 0.4805(10) 0.2047(13) 0.107(9) Uani 1 1 d . . .
H5 H 0.0038 0.5057 0.2000 0.128 Uiso 1 1 calc R . .
C12 C 0.178(2) 0.0563(10) -0.0809(12) 0.082(6) Uani 1 1 d . . .
H12 H 0.1618 0.0209 -0.1205 0.098 Uiso 1 1 calc R . .
C8 C 0.0019(18) 0.2155(14) 0.1907(11) 0.086(7) Uani 1 1 d . . .
H8A H -0.0562 0.1770 0.2046 0.104 Uiso 1 1 calc R . .
H8B H -0.0528 0.2572 0.1668 0.104 Uiso 1 1 calc R . .
C13 C 0.286(2) 0.0893(11) -0.0626(12) 0.084(6) Uani 1 1 d . . .
H13 H 0.3507 0.0791 -0.0913 0.100 Uiso 1 1 calc R . .
C11 C 0.082(2) 0.0749(12) -0.0390(13) 0.096(7) Uani 1 1 d U . .
H11 H -0.0046 0.0553 -0.0535 0.115 Uiso 1 1 calc R . .
N2 N 0.0838(13) 0.1851(7) 0.1380(9) 0.061(4) 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
Cd1 Cl4 2.438(4) . ?
Cd1 Cl2 2.446(4) . ?
Cd1 Cl1 2.457(4) . ?
Cd1 Cl3 2.482(3) . ?
Ni1 N2 1.950(13) . ?
Ni1 N5 1.997(12) . ?
Ni1 N6 2.107(10) . ?
Ni1 N3 2.122(13) . ?
Ni1 N1 2.215(13) . ?
Ni1 N4 2.241(10) . ?
N6 C24 1.267(17) . ?
N6 C28 1.304(17) . ?
N5 C23 1.275(17) . ?
N5 C22 1.454(17) . ?
N4 C15 1.453(17) . ?
N4 C21 1.483(16) . ?
C23 C24 1.500(18) . ?
C24 C25 1.38(2) . ?
C22 C21 1.501(18) . ?
N1 C1 1.455(19) . ?
N1 C7 1.533(19) . ?
C25 C26 1.38(2) . ?
C28 C27 1.36(2) . ?
C14 N3 1.293(19) . ?
C14 C13 1.37(2) . ?
N3 C10 1.335(18) . ?
C15 C20 1.33(2) . ?
C15 C16 1.411(19) . ?
C16 C17 1.36(2) . ?
C20 C19 1.44(2) . ?
C18 C19 1.30(3) . ?
C18 C17 1.40(2) . ?
C9 N2 1.29(2) . ?
C9 C10 1.44(3) . ?
C27 C26 1.41(2) . ?
C2 C1 1.306(19) . ?
C2 C3 1.42(2) . ?
C1 C6 1.353(19) . ?
C6 C5 1.41(2) . ?
C4 C5 1.28(3) . ?
C4 C3 1.36(2) . ?
C7 C8 1.53(3) . ?
C10 C11 1.42(3) . ?
C12 C13 1.23(2) . ?
C12 C11 1.39(3) . ?
C8 N2 1.48(2) . ?

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 Cd1 Cl2 115.57(12) . . ?
Cl4 Cd1 Cl1 109.78(13) . . ?
Cl2 Cd1 Cl1 105.45(15) . . ?
Cl4 Cd1 Cl3 109.48(13) . . ?
Cl2 Cd1 Cl3 105.29(13) . . ?
Cl1 Cd1 Cl3 111.17(15) . . ?
N2 Ni1 N5 178.9(5) . . ?
N2 Ni1 N6 103.6(5) . . ?
N5 Ni1 N6 77.3(4) . . ?
N2 Ni1 N3 78.8(6) . . ?
N5 Ni1 N3 101.9(5) . . ?
N6 Ni1 N3 88.4(4) . . ?
N2 Ni1 N1 81.8(6) . . ?
N5 Ni1 N1 97.5(5) . . ?
N6 Ni1 N1 97.6(4) . . ?
N3 Ni1 N1 160.5(5) . . ?
N2 Ni1 N4 101.5(4) . . ?
N5 Ni1 N4 77.7(4) . . ?
N6 Ni1 N4 154.4(4) . . ?
N3 Ni1 N4 91.3(4) . . ?
N1 Ni1 N4 91.1(4) . . ?
C24 N6 C28 116.4(12) . . ?
C24 N6 Ni1 116.5(9) . . ?
C28 N6 Ni1 126.3(10) . . ?
C23 N5 C22 124.2(13) . . ?
C23 N5 Ni1 116.5(10) . . ?
C22 N5 Ni1 119.2(9) . . ?
C15 N4 C21 115.7(10) . . ?
C15 N4 Ni1 118.5(8) . . ?
C21 N4 Ni1 104.9(7) . . ?
N5 C23 C24 117.8(13) . . ?
N6 C24 C25 125.3(13) . . ?
N6 C24 C23 111.8(12) . . ?
C25 C24 C23 122.8(14) . . ?
N5 C22 C21 106.0(11) . . ?
N4 C21 C22 108.0(13) . . ?
C1 N1 C7 119.4(12) . . ?
C1 N1 Ni1 114.6(9) . . ?
C7 N1 Ni1 103.4(12) . . ?
C26 C25 C24 117.3(15) . . ?
N6 C28 C27 126.6(16) . . ?
N3 C14 C13 121.5(17) . . ?
C14 N3 C10 119.0(15) . . ?
C14 N3 Ni1 129.7(10) . . ?
C10 N3 Ni1 111.3(12) . . ?
C20 C15 C16 120.7(14) . . ?
C20 C15 N4 121.7(14) . . ?
C16 C15 N4 117.6(12) . . ?
C17 C16 C15 119.0(14) . . ?
C15 C20 C19 117.8(17) . . ?
C19 C18 C17 119.5(17) . . ?
C18 C19 C20 121.5(18) . . ?
C16 C17 C18 120.2(16) . . ?
N2 C9 C10 117.0(16) . . ?
C28 C27 C26 115.1(15) . . ?
C25 C26 C27 118.2(13) . . ?
C1 C2 C3 117.1(15) . . ?
C2 C1 C6 124.0(16) . . ?
C2 C1 N1 113.9(13) . . ?
C6 C1 N1 121.0(14) . . ?
C1 C6 C5 113.3(18) . . ?
C5 C4 C3 114.7(18) . . ?
N1 C7 C8 112.4(17) . . ?
N3 C10 C11 117.8(19) . . ?
N3 C10 C9 114.7(16) . . ?
C11 C10 C9 127.3(17) . . ?
C4 C3 C2 122.2(17) . . ?
C4 C5 C6 128(2) . . ?
C13 C12 C11 116.3(18) . . ?
N2 C8 C7 104.5(15) . . ?
C12 C13 C14 125(2) . . ?
C12 C11 C10 120.3(19) . . ?
C9 N2 C8 121.5(16) . . ?
C9 N2 Ni1 117.8(13) . . ?
C8 N2 Ni1 119.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.832
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.291
