# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RWH731
_database_code_depnum_ccdc_archive 'CCDC 1554635'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Zn2(PSPhT)2](BF4)4'
_chemical_name_common            'dizinc(II) complex of a PSRT ligand'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 B4 F16 N12 S4 Zn2'
_chemical_formula_weight         1399.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   9.9090(4)
_cell_length_b                   12.3948(6)
_cell_length_c                   14.9001(4)
_cell_angle_alpha                101.753(3)
_cell_angle_beta                 96.938(3)
_cell_angle_gamma                111.945(4)
_cell_volume                     1622.32(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      4.3090
_cell_measurement_theta_max      75.6570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    2.898
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19929
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.994
_diffrn_reflns_theta_max         76.473
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6718
_reflns_number_gt                5843
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1651P)²+2.9612P] 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         6718
_refine_ls_number_parameters     417
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2659
_refine_ls_wR_factor_gt          0.2569
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.165
_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 0.29782(7) 0.88950(5) 0.02667(4) 0.0254(2) Uani 1 1 d . . . . .
S1 S 0.10839(12) 0.95760(11) 0.10117(8) 0.0294(3) Uani 1 1 d . . . . .
S2 S 0.82130(13) 1.35295(10) 0.00685(8) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.3609(5) 0.8866(4) 0.1668(3) 0.0285(8) Uani 1 1 d . . . . .
N2 N 0.4144(4) 1.0813(3) 0.0576(3) 0.0250(7) Uani 1 1 d . . . . .
N3 N 0.5470(4) 1.1557(3) 0.0391(3) 0.0240(7) Uani 1 1 d . . . . .
N4 N 0.4706(4) 1.2681(4) 0.1357(3) 0.0264(8) Uani 1 1 d . . . . .
N5 N 0.8568(4) 1.1649(4) 0.1029(3) 0.0284(8) Uani 1 1 d . . . . .
C1 C 0.4895(6) 0.8771(5) 0.1929(3) 0.0317(10) Uani 1 1 d . . . . .
H1 H 0.5473 0.8696 0.1475 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5409(6) 0.8777(5) 0.2837(4) 0.0374(11) Uani 1 1 d . . . . .
H2 H 0.6320 0.8701 0.3004 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4560(7) 0.8896(6) 0.3500(4) 0.0423(12) Uani 1 1 d . . . . .
H3 H 0.4886 0.8911 0.4131 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3241(7) 0.8992(5) 0.3227(4) 0.0392(12) Uani 1 1 d . . . . .
H4 H 0.2655 0.9088 0.3672 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2771(6) 0.8949(4) 0.2296(3) 0.0312(10) Uani 1 1 d . . . . .
C6 C 0.1248(6) 0.8916(5) 0.1982(4) 0.0330(10) Uani 1 1 d . . . . .
H6A H 0.0992 0.9351 0.2523 0.040 Uiso 1 1 calc R U . . .
H6B H 0.0510 0.8065 0.1793 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2356(6) 1.1134(5) 0.1536(4) 0.0343(10) Uani 1 1 d . . . . .
H7A H 0.1834 1.1656 0.1434 0.041 Uiso 1 1 calc R U . . .
H7B H 0.2645 1.1264 0.2222 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3715(5) 1.1505(4) 0.1156(3) 0.0269(9) Uani 1 1 d . . . . .
C9 C 0.5783(5) 1.2679(4) 0.0866(3) 0.0264(9) Uani 1 1 d . . . . .
C10 C 0.7089(6) 1.3783(4) 0.0897(4) 0.0343(10) Uani 1 1 d . . . . .
H10A H 0.7721 1.4114 0.1539 0.041 Uiso 1 1 calc R U . . .
H10B H 0.6738 1.4395 0.0762 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9860(6) 1.3685(5) 0.0848(4) 0.0347(10) Uani 1 1 d . . . . .
H11A H 1.0586 1.3598 0.0468 0.042 Uiso 1 1 calc R U . . .
H11B H 1.0319 1.4511 0.1278 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9588(5) 1.2792(5) 0.1424(4) 0.0315(10) Uani 1 1 d . . . . .
C13 C 1.0436(6) 1.3141(5) 0.2331(4) 0.0369(11) Uani 1 1 d . . . . .
H13 H 1.1120 1.3958 0.2604 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0280(6) 1.2301(5) 0.2833(4) 0.0386(11) Uani 1 1 d . . . . .
H14 H 1.0846 1.2530 0.3455 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9271(6) 1.1101(5) 0.2410(4) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.9162 1.0494 0.2730 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8438(5) 1.0821(5) 0.1513(3) 0.0309(10) Uani 1 1 d . . . . .
H16 H 0.7745 1.0010 0.1227 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4591(5) 1.3706(4) 0.1955(3) 0.0297(9) Uani 1 1 d . . . . .
C18 C 0.4651(6) 1.3761(5) 0.2903(3) 0.0360(11) Uani 1 1 d . . . . .
H18 H 0.4788 1.3153 0.3152 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4505(7) 1.4735(5) 0.3477(4) 0.0425(12) Uani 1 1 d . . . . .
H19 H 0.4546 1.4794 0.4126 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4300(7) 1.5617(5) 0.3107(4) 0.0421(12) Uani 1 1 d . . . . .
H20 H 0.4203 1.6277 0.3502 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4239(7) 1.5532(5) 0.2165(4) 0.0384(11) Uani 1 1 d . . . . .
H21 H 0.4098 1.6137 0.1914 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4382(6) 1.4568(4) 0.1577(3) 0.0332(10) Uani 1 1 d . . . . .
H22 H 0.4336 1.4509 0.0928 0.040 Uiso 1 1 calc R U . . .
B1 B 0.6897(12) 0.8099(10) 0.5397(5) 0.066(3) Uani 1 1 d . . . . .
F11 F 0.7492(7) 0.8710(5) 0.6305(3) 0.0815(16) Uani 1 1 d . . . . .
F12 F 0.5316(7) 0.7685(7) 0.5275(4) 0.0935(18) Uani 1 1 d . . . . .
F13 F 0.7285(6) 0.8752(7) 0.4776(4) 0.0913(19) Uani 1 1 d . . . . .
F14 F 0.7176(6) 0.7045(5) 0.5197(3) 0.0723(13) Uani 1 1 d . . . . .
B2 B 0.7310(6) 0.7265(5) 0.0859(4) 0.0307(11) Uani 1 1 d . . . . .
F21 F 0.7738(4) 0.8162(3) 0.1693(2) 0.0394(7) Uani 1 1 d . . . . .
F22 F 0.5753(4) 0.6671(3) 0.0606(2) 0.0418(7) Uani 1 1 d . . . . .
F23 F 0.7926(5) 0.6448(3) 0.0958(3) 0.0516(9) Uani 1 1 d . . . . .
F24 F 0.7824(4) 0.7779(3) 0.0151(2) 0.0461(8) Uani 1 1 d . . . . .
N30 N 0.0449(9) 0.6066(7) 0.2783(6) 0.0310(13) Uani 0.5 1 d . U P . .
C30 C -0.0429(10) 0.6359(8) 0.3016(6) 0.0270(12) Uani 0.5 1 d . U P . .
C31 C -0.1588(11) 0.6668(9) 0.3269(6) 0.0303(14) Uani 0.5 1 d . U P . .
H31A H -0.2434 0.6330 0.2730 0.045 Uiso 0.5 1 calc R U P . .
H31B H -0.1234 0.7549 0.3464 0.045 Uiso 0.5 1 calc R U P . .
H31C H -0.1904 0.6339 0.3791 0.045 Uiso 0.5 1 calc R U P . .
C41 C 0.2412(14) 0.7989(15) -0.4424(7) 0.053(2) Uani 0.5 1 d . U P . .
H41A H 0.2223 0.8717 -0.4387 0.079 Uiso 0.5 1 calc R U P . .
H41B H 0.1475 0.7271 -0.4689 0.079 Uiso 0.5 1 calc R U P . .
H41C H 0.3122 0.7981 -0.4826 0.079 Uiso 0.5 1 calc R U P . .
N40 N 0.3539(10) 0.8043(10) -0.2772(5) 0.0363(17) Uani 0.5 1 d . U P . .
C40 C 0.3025(12) 0.7986(13) -0.3490(6) 0.0417(19) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.103(4) 2_675 ?
Zn1 N1 2.117(4) . ?
Zn1 N5 2.124(4) 2_675 ?
Zn1 N2 2.138(4) . ?
Zn1 S1 2.6026(13) . ?
Zn1 S2 2.6960(13) 2_675 ?
S1 C7 1.805(5) . ?
S1 C6 1.820(5) . ?
S2 C11 1.807(5) . ?
S2 C10 1.816(5) . ?
S2 Zn1 2.6960(13) 2_675 ?
N1 C5 1.336(6) . ?
N1 C1 1.342(7) . ?
N2 C8 1.312(6) . ?
N2 N3 1.393(5) . ?
N3 C9 1.325(6) . ?
N3 Zn1 2.103(4) 2_675 ?
N4 C8 1.364(6) . ?
N4 C9 1.365(6) . ?
N4 C17 1.446(6) . ?
N5 C16 1.349(6) . ?
N5 C12 1.349(7) . ?
N5 Zn1 2.124(4) 2_675 ?
C1 C2 1.385(7) . ?
C2 C3 1.393(8) . ?
C3 C4 1.377(9) . ?
C4 C5 1.393(7) . ?
C5 C6 1.508(7) . ?
C7 C8 1.475(7) . ?
C9 C10 1.479(6) . ?
C11 C12 1.502(7) . ?
C12 C13 1.391(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.401(8) . ?
C15 C16 1.384(7) . ?
C17 C22 1.372(7) . ?
C17 C18 1.393(7) . ?
C18 C19 1.396(8) . ?
C19 C20 1.387(9) . ?
C20 C21 1.378(8) . ?
C21 C22 1.396(7) . ?
B1 F13 1.347(10) . ?
B1 F11 1.346(10) . ?
B1 F14 1.416(11) . ?
B1 F12 1.430(12) . ?
B2 F21 1.385(6) . ?
B2 F23 1.386(6) . ?
B2 F24 1.393(6) . ?
B2 F22 1.401(7) . ?
N30 C30 1.125(13) . ?
C30 C31 1.409(14) . ?
C41 C40 1.450(13) . ?
N40 C40 1.105(13) . ?

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
N3 Zn1 N1 102.97(15) 2_675 . ?
N3 Zn1 N5 92.52(15) 2_675 2_675 ?
N1 Zn1 N5 153.41(16) . 2_675 ?
N3 Zn1 N2 97.07(14) 2_675 . ?
N1 Zn1 N2 93.45(15) . . ?
N5 Zn1 N2 106.10(15) 2_675 . ?
N3 Zn1 S1 175.68(10) 2_675 . ?
N1 Zn1 S1 80.26(12) . . ?
N5 Zn1 S1 85.57(11) 2_675 . ?
N2 Zn1 S1 79.78(11) . . ?
N3 Zn1 S2 78.48(10) 2_675 2_675 ?
N1 Zn1 S2 83.75(11) . 2_675 ?
N5 Zn1 S2 78.27(11) 2_675 2_675 ?
N2 Zn1 S2 174.01(11) . 2_675 ?
S1 Zn1 S2 104.87(4) . 2_675 ?
C7 S1 C6 101.4(2) . . ?
C7 S1 Zn1 96.44(17) . . ?
C6 S1 Zn1 92.73(17) . . ?
C11 S2 C10 101.4(3) . . ?
C11 S2 Zn1 92.05(17) . 2_675 ?
C10 S2 Zn1 95.40(16) . 2_675 ?
C5 N1 C1 119.4(4) . . ?
C5 N1 Zn1 122.0(3) . . ?
C1 N1 Zn1 118.6(3) . . ?
C8 N2 N3 107.4(4) . . ?
C8 N2 Zn1 119.0(3) . . ?
N3 N2 Zn1 133.0(3) . . ?
C9 N3 N2 107.3(4) . . ?
C9 N3 Zn1 121.8(3) . 2_675 ?
N2 N3 Zn1 129.9(3) . 2_675 ?
C8 N4 C9 105.9(4) . . ?
C8 N4 C17 126.0(4) . . ?
C9 N4 C17 128.1(4) . . ?
C16 N5 C12 118.5(4) . . ?
C16 N5 Zn1 117.5(3) . 2_675 ?
C12 N5 Zn1 123.8(3) . 2_675 ?
N1 C1 C2 122.4(5) . . ?
C1 C2 C3 118.4(5) . . ?
C4 C3 C2 118.9(5) . . ?
C3 C4 C5 119.6(5) . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 119.6(4) . . ?
C4 C5 C6 119.0(4) . . ?
C5 C6 S1 114.6(3) . . ?
C8 C7 S1 113.5(4) . . ?
N2 C8 N4 110.0(4) . . ?
N2 C8 C7 127.5(4) . . ?
N4 C8 C7 122.4(4) . . ?
N3 C9 N4 109.4(4) . . ?
N3 C9 C10 127.1(4) . . ?
N4 C9 C10 123.4(4) . . ?
C9 C10 S2 113.5(4) . . ?
C12 C11 S2 114.7(4) . . ?
N5 C12 C13 121.6(5) . . ?
N5 C12 C11 118.7(4) . . ?
C13 C12 C11 119.6(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C15 118.8(5) . . ?
C16 C15 C14 118.4(5) . . ?
N5 C16 C15 122.8(5) . . ?
C22 C17 C18 122.0(5) . . ?
C22 C17 N4 119.9(4) . . ?
C18 C17 N4 118.1(4) . . ?
C17 C18 C19 118.2(5) . . ?
C20 C19 C18 120.5(5) . . ?
C21 C20 C19 119.8(5) . . ?
C20 C21 C22 120.7(5) . . ?
C17 C22 C21 118.8(5) . . ?
F13 B1 F11 115.4(10) . . ?
F13 B1 F14 112.3(6) . . ?
F11 B1 F14 109.6(6) . . ?
F13 B1 F12 106.2(6) . . ?
F11 B1 F12 107.0(7) . . ?
F14 B1 F12 105.7(9) . . ?
F21 B2 F23 109.9(4) . . ?
F21 B2 F24 109.5(4) . . ?
F23 B2 F24 108.4(5) . . ?
F21 B2 F22 109.9(4) . . ?
F23 B2 F22 110.1(4) . . ?
F24 B2 F22 108.9(4) . . ?
N30 C30 C31 176.8(10) . . ?
N40 C40 C41 176.5(16) . . ?

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
C8 N2 N3 C9 -0.5(5) . . . . ?
Zn1 N2 N3 C9 -170.7(3) . . . . ?
C8 N2 N3 Zn1 167.8(3) . . . 2_675 ?
Zn1 N2 N3 Zn1 -2.3(6) . . . 2_675 ?
C5 N1 C1 C2 -1.3(8) . . . . ?
Zn1 N1 C1 C2 178.3(4) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C1 N1 C5 C4 3.0(7) . . . . ?
Zn1 N1 C5 C4 -176.6(4) . . . . ?
C1 N1 C5 C6 -173.2(4) . . . . ?
Zn1 N1 C5 C6 7.3(6) . . . . ?
C3 C4 C5 N1 -2.9(8) . . . . ?
C3 C4 C5 C6 173.3(5) . . . . ?
N1 C5 C6 S1 -32.2(6) . . . . ?
C4 C5 C6 S1 151.6(4) . . . . ?
C7 S1 C6 C5 -64.2(4) . . . . ?
Zn1 S1 C6 C5 33.0(4) . . . . ?
C6 S1 C7 C8 110.2(4) . . . . ?
Zn1 S1 C7 C8 16.1(4) . . . . ?
N3 N2 C8 N4 0.4(5) . . . . ?
Zn1 N2 C8 N4 172.1(3) . . . . ?
N3 N2 C8 C7 178.4(5) . . . . ?
Zn1 N2 C8 C7 -9.8(6) . . . . ?
C9 N4 C8 N2 -0.1(5) . . . . ?
C17 N4 C8 N2 178.7(4) . . . . ?
C9 N4 C8 C7 -178.3(4) . . . . ?
C17 N4 C8 C7 0.5(7) . . . . ?
S1 C7 C8 N2 -7.7(7) . . . . ?
S1 C7 C8 N4 170.1(4) . . . . ?
N2 N3 C9 N4 0.5(5) . . . . ?
Zn1 N3 C9 N4 -169.1(3) 2_675 . . . ?
N2 N3 C9 C10 179.5(4) . . . . ?
Zn1 N3 C9 C10 10.0(6) 2_675 . . . ?
C8 N4 C9 N3 -0.2(5) . . . . ?
C17 N4 C9 N3 -179.0(4) . . . . ?
C8 N4 C9 C10 -179.3(4) . . . . ?
C17 N4 C9 C10 1.9(7) . . . . ?
N3 C9 C10 S2 8.0(7) . . . . ?
N4 C9 C10 S2 -173.1(3) . . . . ?
C11 S2 C10 C9 -108.8(4) . . . . ?
Zn1 S2 C10 C9 -15.6(4) 2_675 . . . ?
C10 S2 C11 C12 60.8(4) . . . . ?
Zn1 S2 C11 C12 -35.2(4) 2_675 . . . ?
C16 N5 C12 C13 -3.7(7) . . . . ?
Zn1 N5 C12 C13 170.9(4) 2_675 . . . ?
C16 N5 C12 C11 173.2(4) . . . . ?
Zn1 N5 C12 C11 -12.2(6) 2_675 . . . ?
S2 C11 C12 N5 37.3(6) . . . . ?
S2 C11 C12 C13 -145.7(4) . . . . ?
N5 C12 C13 C14 2.4(8) . . . . ?
C11 C12 C13 C14 -174.5(5) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C16 -2.0(8) . . . . ?
C12 N5 C16 C15 2.2(7) . . . . ?
Zn1 N5 C16 C15 -172.8(4) 2_675 . . . ?
C14 C15 C16 N5 0.7(8) . . . . ?
C8 N4 C17 C22 -114.0(5) . . . . ?
C9 N4 C17 C22 64.5(7) . . . . ?
C8 N4 C17 C18 63.9(7) . . . . ?
C9 N4 C17 C18 -117.5(5) . . . . ?
C22 C17 C18 C19 -0.5(8) . . . . ?
N4 C17 C18 C19 -178.5(5) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C18 C17 C22 C21 0.6(8) . . . . ?
N4 C17 C22 C21 178.4(5) . . . . ?
C20 C21 C22 C17 -0.3(9) . . . . ?

_refine_diff_density_max         2.079
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.200


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
