# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_NOTT-6SMe-Zn
_audit_block_doi                 10.5517/ccdc.csd.cc270z5f
_database_code_depnum_ccdc_archive 'CCDC 2056514'
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H39 N3 O15 S6 Zn3'
_chemical_formula_sum            'C51 H39 N3 O15 S6 Zn3'
_chemical_formula_weight         1322.32
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   46.8653(7)
_cell_length_b                   46.8653(7)
_cell_length_c                   46.8653(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102933(5)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.7760
_cell_measurement_theta_min      4.0930
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             21504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            73907
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.770
_diffrn_reflns_theta_min         4.622
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3236
_reflns_number_total             4556
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1169
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Zn2-O4
 2.02 with sigma of 0.01
 Zn1-O3
 2.02 with sigma of 0.01
 O3-H3B = O3-H3A
 0.9 with sigma of 0.01
 O4-H4A = O4-H4B
 0.9 with sigma of 0.01
 Zn2-H4B
 2.83 with sigma of 0.01
 H3A-H3B
 1.2 with sigma of 0.01
 H4A-H4B
 1.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(S2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: S1(0.5) S2(0.5) H3A(0.25) H3B(0.25) H4A(0.25) H4B(0.25) C7(0.5)
 H7(0.5) C8(0.5) C10(0.5) C11(0.5) H11(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
5.a Riding coordinates:
 C7(H7), C11(H11)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.38189(3) 0.5000 0.61811(3) 0.0539(5) Uani 1 4 d DS T P . .
Zn2 Zn 0.33640(2) 0.5000 0.66360(2) 0.0569(5) Uani 1 4 d DS T P . .
S1 S 0.31850(14) 0.62313(18) 0.78551(15) 0.155(3) Uani 0.5 1 d . U P . .
S2 S 0.42785(14) 0.62774(16) 0.82709(13) 0.137(2) Uani 0.5 1 d . U P . .
O1 O 0.36349(12) 0.52968(12) 0.67943(13) 0.0898(18) Uani 1 1 d . . . . .
O2 O 0.39731(13) 0.52982(13) 0.64510(12) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.41219(12) 0.5000 0.58781(12) 0.125(5) Uani 1 4 d DS T P . .
H3A H 0.422(3) 0.487(4) 0.578(3) 0.187 Uiso 0.5 2 d DS U P . .
H3B H 0.422(3) 0.513(4) 0.578(3) 0.187 Uiso 0.5 2 d DS U P . .
O4 O 0.30599(11) 0.5000 0.69401(11) 0.112(4) Uani 1 4 d DS T P . .
H4A H 0.3089(11) 0.5000 0.7130(3) 0.168 Uiso 0.5 2 d DS U P . .
H4B H 0.2875(4) 0.5000 0.6989(8) 0.168 Uiso 0.5 2 d DS U P . .
N1 N 0.3769(2) 0.65945(18) 0.84055(18) 0.102(4) Uani 1 2 d S T P . .
C1 C 0.38581(19) 0.53900(15) 0.66709(19) 0.077(2) Uani 1 1 d . . . . .
C2 C 0.40210(18) 0.56190(17) 0.68338(17) 0.082(3) Uani 1 1 d . . . . .
C3 C 0.42433(17) 0.57567(17) 0.6699(2) 0.075(3) Uani 1 2 d S T P . .
H3 H 0.4300 0.5700 0.6518 0.090 Uiso 1 2 calc R U P . .
C4 C 0.39224(19) 0.57218(18) 0.70865(18) 0.094(3) Uani 1 1 d . . . . .
H4 H 0.3758 0.5644 0.7167 0.113 Uiso 1 1 calc R U . . .
C5 C 0.4062(2) 0.5938(2) 0.7224(3) 0.102(5) Uani 1 2 d S T P . .
C6 C 0.3954(2) 0.6046(2) 0.7509(3) 0.092(4) Uani 1 2 d S TU P . .
C7 C 0.3646(4) 0.6065(4) 0.7547(4) 0.088(5) Uani 0.5 1 d . U P . .
H7 H 0.3524 0.6003 0.7395 0.106 Uiso 0.5 1 d R U P . .
C8 C 0.3532(4) 0.6193(4) 0.7783(4) 0.097(6) Uani 0.5 1 d . U P . .
C9 C 0.3751(2) 0.6249(2) 0.8018(3) 0.105(4) Uani 1 2 d S TU P . .
C10 C 0.4055(4) 0.6170(4) 0.8002(4) 0.102(6) Uani 0.5 1 d . U P . .
C11 C 0.4143(4) 0.6073(4) 0.7726(4) 0.101(6) Uani 0.5 1 d . U P . .
H11 H 0.4343 0.6068 0.7680 0.121 Uiso 0.5 1 d R U P . .
C12 C 0.3631(2) 0.6369(2) 0.8287(3) 0.091(4) Uani 1 2 d S TU P . .
C13 C 0.3064(6) 0.6200(6) 0.7462(5) 0.182(11) Uani 0.5 1 d . U P . .
H13A H 0.3217 0.6257 0.7339 0.273 Uiso 0.5 1 calc R U P . .
H13B H 0.2901 0.6321 0.7431 0.273 Uiso 0.5 1 calc R U P . .
H13C H 0.3013 0.6005 0.7422 0.273 Uiso 0.5 1 calc R U P . .
C14 C 0.4579(5) 0.6127(6) 0.8190(6) 0.170(10) Uani 0.5 1 d . U P . .
H14A H 0.4553 0.5924 0.8179 0.254 Uiso 0.5 1 calc R U P . .
H14B H 0.4718 0.6170 0.8334 0.254 Uiso 0.5 1 calc R U P . .
H14C H 0.4644 0.6197 0.8009 0.254 Uiso 0.5 1 calc R 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 Zn2 3.015(2) . ?
Zn1 O2 2.019(5) 118_656 ?
Zn1 O2 2.019(5) . ?
Zn1 O2 2.019(5) 24_666 ?
Zn1 O2 2.019(5) 99_565 ?
Zn1 O3 2.008(8) . ?
Zn2 O1 2.024(5) 99_565 ?
Zn2 O1 2.024(5) . ?
Zn2 O1 2.024(5) 118_656 ?
Zn2 O1 2.024(5) 24_666 ?
Zn2 O4 2.016(7) . ?
S1 S1 2.186(13) 168_455 ?
S1 C8 1.670(19) . ?
S1 C13 1.93(2) . ?
S2 C10 1.712(19) . ?
S2 C14 1.62(2) . ?
O1 C1 1.273(9) . ?
O2 C1 1.240(9) . ?
O3 H3A 0.900(10) . ?
O3 H3B 0.900(11) . ?
O4 H4A 0.898(10) . ?
O4 H4B 0.898(10) . ?
N1 C12 1.357(6) 36_665 ?
N1 C12 1.357(6) . ?
C1 C2 1.522(10) . ?
C2 C3 1.379(9) . ?
C2 C4 1.359(10) . ?
C3 C2 1.379(9) 109_665 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.367(9) . ?
C5 C4 1.367(9) 109_665 ?
C5 C6 1.514(16) . ?
C6 C7 1.459(18) . ?
C6 C7 1.458(18) 109_665 ?
C6 C11 1.36(2) . ?
C6 C11 1.36(2) 109_665 ?
C7 C7 1.92(3) 109_665 ?
C7 H7 0.9594 . ?
C7 C8 1.37(2) . ?
C7 C11 1.84(3) 109_665 ?
C8 C8 1.82(4) 109_665 ?
C8 C9 1.53(2) . ?
C9 C8 1.53(2) 109_665 ?
C9 C10 1.48(2) . ?
C9 C10 1.48(2) 109_665 ?
C9 C12 1.490(16) . ?
C10 C10 1.49(4) 109_665 ?
C10 C11 1.43(2) . ?
C11 C7 1.84(3) 109_665 ?
C11 C11 1.43(3) 109_665 ?
C11 H11 0.9605 . ?
C12 N1 1.357(6) 54_466 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 Zn2 79.04(17) . . ?
O2 Zn1 Zn2 79.04(17) 118_656 . ?
O2 Zn1 Zn2 79.04(17) 24_666 . ?
O2 Zn1 Zn2 79.04(17) 99_565 . ?
O2 Zn1 O2 88.2(4) . 118_656 ?
O2 Zn1 O2 158.1(3) 118_656 99_565 ?
O2 Zn1 O2 88.2(4) 24_666 99_565 ?
O2 Zn1 O2 87.6(4) 24_666 118_656 ?
O2 Zn1 O2 87.6(4) . 99_565 ?
O2 Zn1 O2 158.1(3) . 24_666 ?
O3 Zn1 Zn2 180.0(2) . . ?
O3 Zn1 O2 100.96(17) . 24_666 ?
O3 Zn1 O2 100.96(17) . 99_565 ?
O3 Zn1 O2 100.96(17) . . ?
O3 Zn1 O2 100.96(17) . 118_656 ?
O1 Zn2 Zn1 79.37(16) 118_656 . ?
O1 Zn2 Zn1 79.37(16) 24_666 . ?
O1 Zn2 Zn1 79.37(16) . . ?
O1 Zn2 Zn1 79.37(16) 99_565 . ?
O1 Zn2 O1 86.8(4) 99_565 . ?
O1 Zn2 O1 158.7(3) 24_666 . ?
O1 Zn2 O1 158.7(3) 118_656 99_565 ?
O1 Zn2 O1 89.3(4) 118_656 . ?
O1 Zn2 O1 89.3(4) 24_666 99_565 ?
O1 Zn2 O1 86.8(4) 24_666 118_656 ?
O4 Zn2 Zn1 180.00(8) . . ?
O4 Zn2 O1 100.63(16) . . ?
O4 Zn2 O1 100.63(16) . 118_656 ?
O4 Zn2 O1 100.63(16) . 99_565 ?
O4 Zn2 O1 100.63(16) . 24_666 ?
C8 S1 S1 146.2(7) . 168_455 ?
C8 S1 C13 95.0(11) . . ?
C13 S1 S1 117.7(8) . 168_455 ?
C14 S2 C10 103.3(11) . . ?
C1 O1 Zn2 125.8(5) . . ?
C1 O2 Zn1 127.3(5) . . ?
Zn1 O3 H3A 138(10) . . ?
Zn1 O3 H3B 138(10) . . ?
H3A O3 H3B 83.8(12) . . ?
Zn2 O4 H4A 126(3) . . ?
Zn2 O4 H4B 150(3) . . ?
H4A O4 H4B 83.9(12) . . ?
C12 N1 C12 114.2(11) . 36_665 ?
O1 C1 C2 115.2(7) . . ?
O2 C1 O1 128.0(7) . . ?
O2 C1 C2 116.3(7) . . ?
C3 C2 C1 118.6(7) . . ?
C4 C2 C1 121.1(7) . . ?
C4 C2 C3 119.3(7) . . ?
C2 C3 C2 119.8(10) . 109_665 ?
C2 C3 H3 120.1 . . ?
C2 C3 H3 120.1 109_665 . ?
C2 C4 H4 119.7 . . ?
C2 C4 C5 120.7(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C4 119.2(11) 109_665 . ?
C4 C5 C6 120.2(5) 109_665 . ?
C4 C5 C6 120.2(5) . . ?
C7 C6 C5 117.5(11) . . ?
C7 C6 C5 117.5(11) 109_665 . ?
C7 C6 C7 82.1(16) 109_665 . ?
C11 C6 C5 118.4(13) . . ?
C11 C6 C5 118.4(13) 109_665 . ?
C11 C6 C7 123.2(15) . . ?
C11 C6 C7 81.6(11) . 109_665 ?
C11 C6 C7 123.2(15) 109_665 109_665 ?
C11 C6 C7 81.6(11) 109_665 . ?
C11 C6 C11 63.7(17) . 109_665 ?
C6 C7 C7 48.9(8) . 109_665 ?
C6 C7 H7 118.6 . . ?
C6 C7 C11 46.8(9) . 109_665 ?
C7 C7 H7 129.4 109_665 . ?
C8 C7 C6 121.0(16) . . ?
C8 C7 C7 88.0(10) . 109_665 ?
C8 C7 H7 120.1 . . ?
C8 C7 C11 98.3(15) . 109_665 ?
C11 C7 C7 82.5(8) 109_665 109_665 ?
C11 C7 H7 127.3 109_665 . ?
S1 C8 C8 127.8(7) . 109_665 ?
C7 C8 S1 126.1(15) . . ?
C7 C8 C8 92.0(10) . 109_665 ?
C7 C8 C9 113.3(16) . . ?
C9 C8 S1 119.4(13) . . ?
C9 C8 C8 53.4(8) . 109_665 ?
C8 C9 C8 73.3(16) 109_665 . ?
C10 C9 C8 124.7(14) . . ?
C10 C9 C8 88.1(12) . 109_665 ?
C10 C9 C8 124.7(14) 109_665 109_665 ?
C10 C9 C8 88.1(12) 109_665 . ?
C10 C9 C10 60.6(16) . 109_665 ?
C10 C9 C12 120.2(13) 109_665 . ?
C10 C9 C12 120.2(13) . . ?
C12 C9 C8 114.8(12) . 109_665 ?
C12 C9 C8 114.8(12) . . ?
C9 C10 S2 118.6(13) . . ?
C9 C10 C10 59.7(8) . 109_665 ?
C10 C10 S2 129.8(7) 109_665 . ?
C11 C10 S2 125.6(14) . . ?
C11 C10 C9 113.8(17) . . ?
C11 C10 C10 88.8(10) . 109_665 ?
C6 C11 C7 51.6(9) . 109_665 ?
C6 C11 C10 121.4(17) . . ?
C6 C11 C11 58.1(9) . 109_665 ?
C6 C11 H11 117.5 . . ?
C7 C11 H11 115.5 109_665 . ?
C10 C11 C7 91.9(14) . 109_665 ?
C10 C11 C11 91.2(10) . 109_665 ?
C10 C11 H11 119.6 . . ?
C11 C11 C7 97.5(8) 109_665 109_665 ?
C11 C11 H11 132.0 109_665 . ?
N1 C12 N1 125.0(11) 54_466 . ?
N1 C12 C9 117.4(5) 54_466 . ?
N1 C12 C9 117.4(5) . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Zn1 O2 C1 O1 8.7(15) . . . . ?
Zn1 O2 C1 C2 -179.3(6) . . . . ?
Zn2 O1 C1 O2 -9.3(14) . . . . ?
Zn2 O1 C1 C2 178.6(6) . . . . ?
S1 S1 C8 C7 142.9(14) 168_455 . . . ?
S1 S1 C8 C8 -88.8(13) 168_455 . . 109_665 ?
S1 S1 C8 C9 -24(2) 168_455 . . . ?
S1 C8 C9 C8 -117.2(11) . . . 109_665 ?
S1 C8 C9 C10 115.5(16) . . . 109_665 ?
S1 C8 C9 C10 167.2(13) . . . . ?
S1 C8 C9 C12 -7(2) . . . . ?
S2 C10 C11 C6 -166.7(14) . . . . ?
S2 C10 C11 C7 -121.8(17) . . . 109_665 ?
S2 C10 C11 C11 140.7(16) . . . 109_665 ?
O1 C1 C2 C3 -171.7(9) . . . . ?
O1 C1 C2 C4 -2.9(13) . . . . ?
O2 C1 C2 C3 15.2(14) . . . . ?
O2 C1 C2 C4 -176.0(9) . . . . ?
C1 C2 C3 C2 175.3(7) . . . 109_665 ?
C1 C2 C4 C5 -176.5(11) . . . . ?
C2 C4 C5 C4 9(2) . . . 109_665 ?
C2 C4 C5 C6 -178.5(12) . . . . ?
C3 C2 C4 C5 -7.7(17) . . . . ?
C4 C2 C3 C2 6.3(19) . . . 109_665 ?
C4 C5 C6 C7 38(2) 109_665 . . 109_665 ?
C4 C5 C6 C7 -38(2) . . . . ?
C4 C5 C6 C7 -133.9(14) . . . 109_665 ?
C4 C5 C6 C7 133.9(14) 109_665 . . . ?
C4 C5 C6 C11 -57(2) 109_665 . . . ?
C4 C5 C6 C11 57(2) . . . 109_665 ?
C4 C5 C6 C11 130.7(14) . . . . ?
C4 C5 C6 C11 -130.7(14) 109_665 . . 109_665 ?
C5 C6 C7 C7 -116.9(16) . . . 109_665 ?
C5 C6 C7 C8 -171.7(16) . . . . ?
C5 C6 C7 C11 117.7(13) . . . 109_665 ?
C5 C6 C11 C7 116.7(11) . . . 109_665 ?
C5 C6 C11 C10 -179.1(14) . . . . ?
C5 C6 C11 C11 -109.7(13) . . . 109_665 ?
C6 C7 C8 S1 179.8(14) . . . . ?
C6 C7 C8 C8 38.1(16) . . . 109_665 ?
C6 C7 C8 C9 -12(3) . . . . ?
C7 C6 C7 C8 -55(2) 109_665 . . . ?
C7 C6 C7 C11 -125.4(13) 109_665 . . 109_665 ?
C7 C6 C11 C7 -74.8(18) . . . 109_665 ?
C7 C6 C11 C10 64.2(19) 109_665 . . . ?
C7 C6 C11 C10 -11(3) . . . . ?
C7 C6 C11 C11 133.6(11) 109_665 . . 109_665 ?
C7 C6 C11 C11 58.8(12) . . . 109_665 ?
C7 C7 C8 S1 141.7(17) 109_665 . . . ?
C7 C7 C8 C8 0.004(3) 109_665 . . 109_665 ?
C7 C7 C8 C9 -50.5(13) 109_665 . . . ?
C7 C8 C9 C8 74.1(18) . . . 109_665 ?
C7 C8 C9 C10 -53.1(17) . . . 109_665 ?
C7 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 C12 -175.8(14) . . . . ?
C8 C8 C9 C10 -127.2(12) 109_665 . . 109_665 ?
C8 C8 C9 C10 -75.5(14) 109_665 . . . ?
C8 C8 C9 C12 110.1(14) 109_665 . . . ?
C8 C9 C10 S2 174.1(12) . . . . ?
C8 C9 C10 S2 106.0(16) 109_665 . . . ?
C8 C9 C10 C10 -132.3(11) 109_665 . . 109_665 ?
C8 C9 C10 C10 -64.2(12) . . . 109_665 ?
C8 C9 C10 C11 -58.7(17) 109_665 . . . ?
C8 C9 C10 C11 9(2) . . . . ?
C8 C9 C12 N1 -51.5(19) 109_665 . . . ?
C8 C9 C12 N1 133.7(14) 109_665 . . 54_466 ?
C8 C9 C12 N1 51.5(19) . . . 54_466 ?
C8 C9 C12 N1 -133.7(14) . . . . ?
C9 C10 C11 C6 -3(3) . . . . ?
C9 C10 C11 C7 41.7(17) . . . 109_665 ?
C9 C10 C11 C11 -55.9(13) . . . 109_665 ?
C10 C9 C10 S2 -121.7(11) 109_665 . . . ?
C10 C9 C10 C11 73.6(18) 109_665 . . . ?
C10 C9 C12 N1 123.2(14) 109_665 . . . ?
C10 C9 C12 N1 52(2) . . . . ?
C10 C9 C12 N1 -52(2) 109_665 . . 54_466 ?
C10 C9 C12 N1 -123.2(14) . . . 54_466 ?
C10 C10 C11 C6 52.7(16) 109_665 . . . ?
C10 C10 C11 C7 97.6(8) 109_665 . . 109_665 ?
C10 C10 C11 C11 0.002(4) 109_665 . . 109_665 ?
C11 C6 C7 C7 74.5(14) . . . 109_665 ?
C11 C6 C7 C7 125.4(13) 109_665 . . 109_665 ?
C11 C6 C7 C8 20(3) . . . . ?
C11 C6 C7 C8 71(2) 109_665 . . . ?
C11 C6 C7 C11 -50.9(18) . . . 109_665 ?
C11 C6 C11 C7 -133.6(11) 109_665 . . 109_665 ?
C11 C6 C11 C10 -69(2) 109_665 . . . ?
C11 C7 C8 S1 -136.2(17) 109_665 . . . ?
C11 C7 C8 C8 82.1(9) 109_665 . . 109_665 ?
C11 C7 C8 C9 31.6(18) 109_665 . . . ?
C12 N1 C12 N1 -13(3) 36_665 . . 54_466 ?
C12 N1 C12 C9 173.0(9) 36_665 . . . ?
C12 C9 C10 S2 -12(2) . . . . ?
C12 C9 C10 C10 109.9(13) . . . 109_665 ?
C12 C9 C10 C11 -176.5(13) . . . . ?
C13 S1 C8 C7 -23(2) . . . . ?
C13 S1 C8 C8 105.4(11) . . . 109_665 ?
C13 S1 C8 C9 170.0(16) . . . . ?
C14 S2 C10 C9 175.2(17) . . . . ?
C14 S2 C10 C10 102.3(13) . . . 109_665 ?
C14 S2 C10 C11 -22(2) . . . . ?

_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 -0.351 -0.970 -0.532 61189.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
