# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_xstr0983
_database_code_depnum_ccdc_archive 'CCDC 1972529'
loop_
_audit_author_name
_audit_author_address
'Knapp C.E.'
;University College London
United Kingdom
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
caroline.knapp@ucl.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        xstr0983
_chemical_formula_moiety         'C24.184 H36.088 O12.489 S13.777 Zn8'
_chemical_formula_sum            'C24 H36 O12 S14 Zn8'
_chemical_formula_weight         1488.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn O S C H'
_chemical_oxdiff_usercomment     'CEK MAB'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.8318(2)
_cell_length_b                   22.2511(2)
_cell_length_c                   12.24570(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.3260(10)
_cell_angle_gamma                90
_cell_volume                     6077.81(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38894
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      3.6540
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    8.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_preparation       'reaction of diethylzinc with thioacetic acid'
_exptl_crystal_recrystallization_method 
'crystallised from solution of toluene and dioane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.372
_diffrn_reflns_theta_min         3.964
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -60.00   1.00    1.00    --  -42.62-147.00 169.00   42
  2  ω    -98.00  -4.00   1.00    1.00    --  -42.62 -19.00 120.00   94
  3  ω    -92.00 -65.00   1.00    1.00    --  -42.62 -77.00 120.00   27
  4  ω    -70.00  28.00   1.00    1.00    --  -42.62  57.00-180.00   98
  5  ω    -57.00  10.00   1.00    1.00    --  -42.62  38.00 120.00   67
  6  ω    -66.00 -10.00   1.00    1.00    --  -42.62 -77.00-150.00   56
  7  ω    -99.00 -10.00   1.00    1.00    --  -42.62 -77.00 -60.00   89
  8  ω    -82.00 -18.00   1.00    1.00    --  -42.62 -38.00  60.00   64
  9  ω    -56.00 -10.00   1.00    1.00    --  -42.62 -77.00   0.00   46
 10  ω   -119.00 -10.00   1.00    1.00    --  -42.62 -77.00  60.00  109
 11  ω    -95.00 -69.00   1.00    1.00    --  -42.62 -77.00   0.00   26
 12  ω    -42.00 -10.00   1.00    1.00    --  -42.62 -77.00 120.00   32
 13  ω     25.00  82.00   1.00    1.00    --   42.62-125.00 -90.00   57
 14  ω     23.00  95.00   1.00    1.00    --   42.62-125.00  30.00   72
 15  ω     51.00 113.00   1.00    3.40    --  112.00-111.00  60.00   62
 16  ω    143.00 169.00   1.00    3.40    --  112.00  77.00  80.57   26
 17  ω    139.00 167.00   1.00    3.40    --  112.00  55.00-164.46   28
 18  ω     79.00 106.00   1.00    3.40    --  112.00  77.00  80.57   27
 19  ω    122.00 177.00   1.00    3.40    --  112.00  72.00 -30.53   55
 20  ω     85.00 134.00   1.00    3.40    --  112.00  55.00-164.46   49
 21  ω     82.00 124.00   1.00    3.40    --  112.00  64.00 123.80   42
 22  ω    114.00 145.00   1.00    3.40    --  112.00 -77.00-150.00   31
 23  ω     83.00 145.00   1.00    3.40    --  112.00  61.00  60.00   62
 24  ω     83.00 147.00   1.00    3.40    --  112.00  61.00   0.00   64
 25  ω     79.00 105.00   1.00    3.40    --  112.00  77.00 -60.00   26
 26  ω     83.00 110.00   1.00    3.40    --  112.00  61.00  30.00   27
 27  ω     51.00  90.00   1.00    3.40    --  112.00 -77.00  60.00   39
 28  ω    111.00 145.00   1.00    3.40    --  112.00 -77.00  60.00   34
 29  ω     79.00 174.00   1.00    3.40    --  112.00  77.00-120.00   95
 30  ω     56.00 108.00   1.00    3.40    --  112.00-111.00  30.00   52
 31  ω     37.00  94.00   1.00    3.40    --  112.00 -77.00-150.00   57
 32  ω     81.00 119.00   1.00    3.40    --  112.00  72.00 -30.53   38
 33  ω     79.00 111.00   1.00    3.40    --  112.00  77.00 150.00   32
 34  ω     84.00 122.00   1.00    3.40    --  112.00  61.00-120.00   38
 35  ω     82.00 172.00   1.00    3.40    --  112.00  64.00 -49.31   90
 36  ω     82.00 108.00   1.00    3.40    --  112.00  65.00 -85.11   26
 37  ω     80.00 110.00   1.00    3.40    --  112.00 -94.00-180.00   30
 38  ω     50.00  77.00   1.00    3.40    --  112.00 -94.00-180.00   27
 39  ω     83.00 178.00   1.00    3.40    --  112.00  61.00 150.00   95
 40  ω     36.00 113.00   1.00    3.40    --  112.00-111.00 -60.00   77
 41  ω     79.00 105.00   1.00    3.40    --  112.00  77.00-150.00   26
 42  ω    127.00 178.00   1.00    3.40    --  112.00  77.00-150.00   51
 43  ω     83.00 109.00   1.00    3.40    --  112.00  61.00-180.00   26
 44  ω    124.00 155.00   1.00    3.40    --  112.00  61.00-180.00   31
 45  ω     60.00 108.00   1.00    3.40    --  112.00-111.00 -30.00   48
 46  ω     79.00 105.00   1.00    3.40    --  112.00  77.00-180.00   26
 47  ω     79.00 105.00   1.00    3.40    --  112.00  77.00 120.00   26
 48  ω    127.00 176.00   1.00    3.40    --  112.00  77.00 120.00   49
 49  ω    135.00 178.00   1.00    3.40    --  112.00  60.00  19.06   43
 50  ω     36.00 113.00   1.00    3.40    --  112.00-111.00 150.00   77
 51  ω    112.00 173.00   1.00    3.40    --  112.00  77.00 -90.00   61
 52  ω    152.00 177.00   1.00    3.40    --  112.00  77.00 -60.00   25
 53  ω     79.00 105.00   1.00    3.40    --  112.00  77.00  30.00   26
 54  ω     83.00 109.00   1.00    3.40    --  112.00  61.00  90.00   26
 55  ω     83.00 111.00   1.00    3.40    --  112.00  61.00 120.00   28
 56  ω    114.00 141.00   1.00    3.40    --  112.00  61.00 120.00   27
 57  ω     79.00 106.00   1.00    3.40    --  112.00  77.00 -30.00   27
 58  ω     32.00  65.00   1.00    3.40    --  112.00 -94.00  60.00   33
 59  ω     73.00 106.00   1.00    3.40    --  112.00 -94.00  60.00   33
 60  ω     83.00 110.00   1.00    3.40    --  112.00  61.00 -30.00   27
 61  ω     86.00 112.00   1.00    3.40    --  112.00  45.00  60.00   26
 62  ω    115.00 153.00   1.00    3.40    --  112.00  45.00  60.00   38
 63  ω     79.00 110.00   1.00    3.40    --  112.00  77.00 -90.00   31
 64  ω    128.00 177.00   1.00    3.40    --  112.00  77.00   0.00   49
 65  ω     79.00 178.00   1.00    3.40    --  112.00  77.00  60.00   99
 66  ω     79.00 105.00   1.00    3.40    --  112.00  77.00   0.00   26
 67  ω     80.00 177.00   1.00    3.40    --  112.00  77.00  90.00   97
 68  ω     84.00 144.00   1.00    3.40    --  112.00  61.00-150.00   60
 69  ω     83.00 109.00   1.00    3.40    --  112.00  60.00  19.06   26
 70  ω     82.00 115.00   1.00    3.40    --  112.00  67.00 -64.22   33
 71  ω    133.00 176.00   1.00    3.40    --  112.00  74.00 -78.63   43
 72  ω     80.00 106.00   1.00    3.40    --  112.00  74.00 -78.63   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0666105000
_diffrn_orient_matrix_UB_12      0.0079295000
_diffrn_orient_matrix_UB_13      -0.0034222000
_diffrn_orient_matrix_UB_21      0.0174344000
_diffrn_orient_matrix_UB_22      -0.0463723000
_diffrn_orient_matrix_UB_23      0.0948093000
_diffrn_orient_matrix_UB_31      -0.0055172000
_diffrn_orient_matrix_UB_32      -0.0507943000
_diffrn_orient_matrix_UB_33      -0.0870879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5929
_reflns_number_total             6355
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+8.6514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C00T)=Sof(H00P)=Sof(H00Q)=Sof(H00R)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(2)
3.a Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00O(H00D,H00E,H00F), C00Q(H00G,H00H,H00I), C00R(H00J,
 H00K,H00L), C00S(H00M,H00N,H00O), C00T(H00P,H00Q,H00R), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.71247(2) 0.77890(2) 0.71446(2) 0.03474(8) Uani 1 1 d . . . . .
Zn02 Zn 0.65354(2) 0.66569(2) 0.46047(2) 0.03353(8) Uani 1 1 d . . . . .
Zn03 Zn 0.67760(2) 0.84887(2) 0.35851(2) 0.03525(8) Uani 1 1 d . . . . .
Zn04 Zn 0.69312(2) 0.62878(2) 0.72584(2) 0.03632(8) Uani 1 1 d . . . . .
S005 S 0.72753(2) 0.69536(2) 0.61092(4) 0.02929(11) Uani 1 1 d . . . . .
S006 S 0.67390(3) 0.93318(3) 0.46619(5) 0.04568(14) Uani 1 1 d . . . . .
S007 S 0.55876(2) 0.70186(3) 0.45816(6) 0.04858(15) Uani 1 1 d . . . . .
S008 S 0.71208(3) 0.69708(3) 0.13393(5) 0.04880(15) Uani 1 1 d . . . . .
S009 S 0.67456(4) 0.53179(3) 0.66227(6) 0.05843(19) Uani 1 1 d . . . . .
S00A S 0.86728(3) 0.63661(5) 0.82764(5) 0.0631(2) Uani 1 1 d . . . . .
S00B S 0.61415(15) 0.65971(13) 0.8098(2) 0.0466(13) Uani 0.68(4) 1 d . . . A 1
O00C O 0.68752(7) 0.67392(8) 0.32466(13) 0.0386(3) Uani 1 1 d . . . . .
O00D O 0.68278(7) 0.84227(7) 0.60017(14) 0.0395(3) Uani 1 1 d . . . . .
O00E O 0.65363(8) 0.57595(8) 0.45688(14) 0.0472(4) Uani 1 1 d . . . . .
O00F O 0.62667(7) 0.77937(8) 0.39152(14) 0.0409(3) Uani 1 1 d . . . . .
O00G O 0.6122(7) 0.7698(3) 0.7587(6) 0.023(3) Uani 0.40(4) 1 d . . . A 1
O00H O 0.75961(8) 0.61383(10) 0.86109(16) 0.0544(5) Uani 1 1 d . . . . .
C00I C 0.66127(10) 0.53222(11) 0.5198(2) 0.0412(5) Uani 1 1 d . . . . .
C00J C 0.81345(11) 0.61776(10) 0.89841(19) 0.0387(5) Uani 1 1 d . . . . .
C00K C 0.66748(11) 0.67364(12) 0.2214(2) 0.0426(5) Uani 1 1 d . . . . .
C00L C 0.68445(11) 0.89767(11) 0.5932(2) 0.0406(5) Uani 1 1 d . . . . .
C00M C 0.57806(10) 0.77152(12) 0.4180(2) 0.0440(5) Uani 1 1 d . . . . .
C00N C 0.83503(14) 0.60487(14) 1.0213(2) 0.0530(6) Uani 1 1 d . . . . .
H00A H 0.8780 0.6020 1.0386 0.080 Uiso 1 1 calc R U . . .
H00B H 0.8182 0.5676 1.0394 0.080 Uiso 1 1 calc R U . . .
H00C H 0.8227 0.6368 1.0641 0.080 Uiso 1 1 calc R U . . .
C00O C 0.65861(16) 0.47189(13) 0.4651(2) 0.0571(7) Uani 1 1 d . . . . .
H00D H 0.6963 0.4635 0.4454 0.086 Uiso 1 1 calc R U . . .
H00E H 0.6273 0.4717 0.3989 0.086 Uiso 1 1 calc R U . . .
H00F H 0.6506 0.4417 0.5160 0.086 Uiso 1 1 calc R U . . .
C00P C 0.6099(5) 0.7377(4) 0.8178(9) 0.031(3) Uani 0.51(6) 1 d . . . A 1
C00Q C 0.6959(2) 0.93599(15) 0.6956(3) 0.0800(12) Uani 1 1 d . . . . .
H00G H 0.7360 0.9293 0.7372 0.120 Uiso 1 1 calc R U . . .
H00H H 0.6679 0.9258 0.7410 0.120 Uiso 1 1 calc R U . . .
H00I H 0.6911 0.9775 0.6743 0.120 Uiso 1 1 calc R U . . .
C00R C 0.60577(14) 0.6515(2) 0.1748(3) 0.0773(11) Uani 1 1 d . . . . .
H00J H 0.5771 0.6794 0.1926 0.116 Uiso 1 1 calc R U . . .
H00K H 0.6004 0.6129 0.2066 0.116 Uiso 1 1 calc R U . . .
H00L H 0.5999 0.6478 0.0951 0.116 Uiso 1 1 calc R U . . .
C00S C 0.53598(15) 0.82311(18) 0.4196(5) 0.0928(15) Uani 1 1 d . . . . .
H00M H 0.4955 0.8101 0.3906 0.139 Uiso 1 1 calc R U . . .
H00N H 0.5458 0.8552 0.3742 0.139 Uiso 1 1 calc R U . . .
H00O H 0.5397 0.8370 0.4950 0.139 Uiso 1 1 calc R U . . .
C00T C 0.56459(18) 0.75977(19) 0.8785(4) 0.0588(13) Uani 0.764(10) 1 d . . P A
1
H00P H 0.5326 0.7311 0.8713 0.088 Uiso 0.764(10) 1 calc R U P A 1
H00Q H 0.5489 0.7976 0.8474 0.088 Uiso 0.764(10) 1 calc R U P A 1
H00R H 0.5829 0.7650 0.9561 0.088 Uiso 0.764(10) 1 calc R U P A 1
C1 C 0.5546(7) 0.6911(8) 0.8688(14) 0.080(6) Uani 0.251(11) 1 d . . P A 2
H1A H 0.5204 0.6807 0.8114 0.121 Uiso 0.251(11) 1 calc R U P A 2
H1B H 0.5441 0.7232 0.9134 0.121 Uiso 0.251(11) 1 calc R U P A 2
H1C H 0.5670 0.6567 0.9152 0.121 Uiso 0.251(11) 1 calc R U P A 2
S2 S 0.632(3) 0.6552(7) 0.8043(15) 0.099(6) Uani 0.21(4) 1 d . . . A 2
O3 O 0.6386(8) 0.77278(14) 0.7779(7) 0.053(2) Uani 0.85(4) 1 d . . . A 2
C4 C 0.6086(6) 0.712(3) 0.8122(11) 0.107(14) Uani 0.57(7) 1 d . . . A 2


_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
Zn01 S005 2.3169(6) . ?
Zn01 S008 2.3096(7) 7_666 ?
Zn01 O00D 2.0002(16) . ?
Zn01 O00G 2.470(14) . ?
Zn01 O3 2.006(13) . ?
Zn02 S005 2.3141(5) . ?
Zn02 S007 2.3032(6) . ?
Zn02 O00C 1.9882(16) . ?
Zn02 O00E 1.9972(19) . ?
Zn03 S005 2.3354(5) 7_666 ?
Zn03 S006 2.3049(7) . ?
Zn03 S00A 2.3137(7) 7_666 ?
Zn03 O00F 2.0267(17) . ?
Zn04 S005 2.2944(5) . ?
Zn04 S009 2.3029(7) . ?
Zn04 S00B 2.361(3) . ?
Zn04 O00H 2.0210(19) . ?
Zn04 S2 1.94(6) . ?
S005 Zn03 2.3355(5) 7_666 ?
S006 C00L 1.716(2) . ?
S007 C00M 1.712(3) . ?
S008 Zn01 2.3096(7) 7_666 ?
S008 C00K 1.709(3) . ?
S009 C00I 1.706(3) . ?
S00A Zn03 2.3138(7) 7_666 ?
S00A C00J 1.701(3) . ?
S00B C00P 1.742(8) . ?
O00C C00K 1.250(3) . ?
O00D C00L 1.237(3) . ?
O00E C00I 1.230(3) . ?
O00F C00M 1.233(3) . ?
O00G C00P 1.026(13) . ?
O00H C00J 1.220(3) . ?
C00I C00O 1.495(3) . ?
C00J C00N 1.508(3) . ?
C00K C00R 1.487(4) . ?
C00L C00Q 1.492(4) . ?
C00M C00S 1.500(4) . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
C00O H00D 0.9600 . ?
C00O H00E 0.9600 . ?
C00O H00F 0.9600 . ?
C00P C00T 1.480(11) . ?
C00Q H00G 0.9600 . ?
C00Q H00H 0.9600 . ?
C00Q H00I 0.9600 . ?
C00R H00J 0.9600 . ?
C00R H00K 0.9600 . ?
C00R H00L 0.9600 . ?
C00S H00M 0.9600 . ?
C00S H00N 0.9600 . ?
C00S H00O 0.9600 . ?
C00T H00P 0.9600 . ?
C00T H00Q 0.9600 . ?
C00T H00R 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 S2 2.24(7) . ?
C1 C4 1.61(3) . ?
S2 C4 1.39(7) . ?
O3 C4 1.60(6) . ?

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
S005 Zn01 O00G 107.88(18) . . ?
S008 Zn01 S005 116.95(2) 7_666 . ?
S008 Zn01 O00G 114.2(2) 7_666 . ?
O00D Zn01 S005 104.50(5) . . ?
O00D Zn01 S008 118.85(5) . 7_666 ?
O00D Zn01 O00G 91.14(15) . . ?
O00D Zn01 O3 97.5(3) . . ?
O3 Zn01 S005 113.11(18) . . ?
O3 Zn01 S008 104.4(4) . 7_666 ?
S007 Zn02 S005 115.75(3) . . ?
O00C Zn02 S005 106.90(5) . . ?
O00C Zn02 S007 119.40(5) . . ?
O00C Zn02 O00E 94.08(7) . . ?
O00E Zn02 S005 107.38(5) . . ?
O00E Zn02 S007 110.76(6) . . ?
S006 Zn03 S005 113.40(2) . 7_666 ?
S006 Zn03 S00A 112.79(3) . 7_666 ?
S00A Zn03 S005 114.66(3) 7_666 7_666 ?
O00F Zn03 S005 101.45(5) . 7_666 ?
O00F Zn03 S006 114.48(5) . . ?
O00F Zn03 S00A 98.67(5) . 7_666 ?
S005 Zn04 S009 117.40(2) . . ?
S005 Zn04 S00B 118.19(7) . . ?
S009 Zn04 S00B 108.54(6) . . ?
O00H Zn04 S005 108.25(5) . . ?
O00H Zn04 S009 100.05(7) . . ?
O00H Zn04 S00B 101.59(10) . . ?
S2 Zn04 S005 118.9(4) . . ?
S2 Zn04 S009 110.6(7) . . ?
S2 Zn04 O00H 97.8(7) . . ?
Zn01 S005 Zn03 119.43(2) . 7_666 ?
Zn02 S005 Zn01 119.74(2) . . ?
Zn02 S005 Zn03 120.13(2) . 7_666 ?
Zn04 S005 Zn01 94.13(2) . . ?
Zn04 S005 Zn02 90.959(19) . . ?
Zn04 S005 Zn03 93.27(2) . 7_666 ?
C00L S006 Zn03 97.40(8) . . ?
C00M S007 Zn02 91.22(8) . . ?
C00K S008 Zn01 90.51(8) . 7_666 ?
C00I S009 Zn04 108.67(9) . . ?
C00J S00A Zn03 108.68(8) . 7_666 ?
C00P S00B Zn04 111.8(4) . . ?
C00K O00C Zn02 136.23(16) . . ?
C00L O00D Zn01 137.70(16) . . ?
C00I O00E Zn02 141.06(17) . . ?
C00M O00F Zn03 138.35(18) . . ?
C00P O00G Zn01 113.7(10) . . ?
C00J O00H Zn04 144.68(17) . . ?
O00E C00I S009 127.97(19) . . ?
O00E C00I C00O 116.3(2) . . ?
C00O C00I S009 115.7(2) . . ?
O00H C00J S00A 127.36(19) . . ?
O00H C00J C00N 116.7(2) . . ?
C00N C00J S00A 115.96(19) . . ?
O00C C00K S008 119.61(18) . . ?
O00C C00K C00R 120.1(3) . . ?
C00R C00K S008 120.2(2) . . ?
O00D C00L S006 121.38(18) . . ?
O00D C00L C00Q 121.0(2) . . ?
C00Q C00L S006 117.7(2) . . ?
O00F C00M S007 120.3(2) . . ?
O00F C00M C00S 120.7(3) . . ?
C00S C00M S007 119.0(2) . . ?
C00J C00N H00A 109.5 . . ?
C00J C00N H00B 109.5 . . ?
C00J C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00I C00O H00D 109.5 . . ?
C00I C00O H00E 109.5 . . ?
C00I C00O H00F 109.5 . . ?
H00D C00O H00E 109.5 . . ?
H00D C00O H00F 109.5 . . ?
H00E C00O H00F 109.5 . . ?
O00G C00P S00B 129.9(9) . . ?
O00G C00P C00T 105.7(9) . . ?
C00T C00P S00B 114.3(6) . . ?
C00L C00Q H00G 109.5 . . ?
C00L C00Q H00H 109.5 . . ?
C00L C00Q H00I 109.5 . . ?
H00G C00Q H00H 109.5 . . ?
H00G C00Q H00I 109.5 . . ?
H00H C00Q H00I 109.5 . . ?
C00K C00R H00J 109.5 . . ?
C00K C00R H00K 109.5 . . ?
C00K C00R H00L 109.5 . . ?
H00J C00R H00K 109.5 . . ?
H00J C00R H00L 109.5 . . ?
H00K C00R H00L 109.5 . . ?
C00M C00S H00M 109.5 . . ?
C00M C00S H00N 109.5 . . ?
C00M C00S H00O 109.5 . . ?
H00M C00S H00N 109.5 . . ?
H00M C00S H00O 109.5 . . ?
H00N C00S H00O 109.5 . . ?
C00P C00T H00P 109.5 . . ?
C00P C00T H00Q 109.5 . . ?
C00P C00T H00R 109.5 . . ?
H00P C00T H00Q 109.5 . . ?
H00P C00T H00R 109.5 . . ?
H00Q C00T H00R 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C1 H1A 103.7 . . ?
S2 C1 H1B 141.2 . . ?
S2 C1 H1C 76.6 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C4 C1 S2 38(2) . . ?
C4 S2 Zn04 130(3) . . ?
C4 O3 Zn01 126.8(14) . . ?
S2 C4 C1 96(4) . . ?
S2 C4 O3 124(2) . . ?
O3 C4 C1 140(4) . . ?

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
Zn01 S008 C00K O00C -3.1(2) 7_666 . . . ?
Zn01 S008 C00K C00R 178.6(3) 7_666 . . . ?
Zn01 O00D C00L S006 158.64(14) . . . . ?
Zn01 O00D C00L C00Q -21.2(4) . . . . ?
Zn01 O00G C00P S00B -68.8(15) . . . . ?
Zn01 O00G C00P C00T 148.7(5) . . . . ?
Zn01 O3 C4 C1 175.6(15) . . . . ?
Zn01 O3 C4 S2 2(2) . . . . ?
Zn02 S007 C00M O00F 8.4(2) . . . . ?
Zn02 S007 C00M C00S -169.4(3) . . . . ?
Zn02 O00C C00K S008 167.23(13) . . . . ?
Zn02 O00C C00K C00R -14.5(4) . . . . ?
Zn02 O00E C00I S009 3.4(4) . . . . ?
Zn02 O00E C00I C00O -176.7(2) . . . . ?
Zn03 S006 C00L O00D -10.0(2) . . . . ?
Zn03 S006 C00L C00Q 169.8(3) . . . . ?
Zn03 S00A C00J O00H -2.0(3) 7_666 . . . ?
Zn03 S00A C00J C00N 178.36(17) 7_666 . . . ?
Zn03 O00F C00M S007 -169.83(13) . . . . ?
Zn03 O00F C00M C00S 7.9(5) . . . . ?
Zn04 S009 C00I O00E -10.0(3) . . . . ?
Zn04 S009 C00I C00O 170.05(18) . . . . ?
Zn04 S00B C00P O00G 45.1(16) . . . . ?
Zn04 S00B C00P C00T -175.0(5) . . . . ?
Zn04 O00H C00J S00A -7.9(5) . . . . ?
Zn04 O00H C00J C00N 171.7(3) . . . . ?
Zn04 S2 C4 C1 170(2) . . . . ?
Zn04 S2 C4 O3 -14(3) . . . . ?
S2 C1 C4 O3 -175(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.961 299.7 90.4 ?
2 0.000 0.500 -0.356 363.9 105.8 ?
3 0.500 0.000 -0.544 363.9 105.8 ?
4 0.500 0.500 -0.292 299.7 90.4 ?

_olex2_date_sample_data_collection 2019-02-08
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_original_sample_id XSTR0983
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.215
_oxdiff_exptl_absorpt_empirical_full_min 0.589
