# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CP-1
_database_code_depnum_ccdc_archive 'CCDC 2190475'
loop_
_audit_author_name
_audit_author_address
'Cheng alcheng'
;East China Normal University
China
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H48 O43 S6 Zn7'
_chemical_formula_weight         2467.23

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   20.7129(8)
_cell_length_b                   20.7129(8)
_cell_length_c                   77.627(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28842(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10332
_cell_measurement_theta_min      4.2480
_cell_measurement_theta_max      54.2700

_exptl_crystal_description       cubic-like
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_F_000             7428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.977
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104521
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_theta_min         4.269
_diffrn_reflns_theta_max         74.539
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6541
_reflns_number_gt                4298
_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.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1675P)²+31.0940P] 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         6541
_refine_ls_number_parameters     230
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.3130
_refine_ls_wR_factor_gt          0.2898
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.48381(5) 0.22386(4) 0.57386(2) 0.1234(4) Uani 1 1 d . . . . .
Zn2 Zn 0.6667 0.3333 0.56857(2) 0.0901(6) Uani 0.5 3 d S T P . .
C1 C 0.5293(8) 0.3221(6) 0.54654(9) 0.176(4) Uani 1 1 d . . . . .
C2 C 0.5236(5) 0.3537(4) 0.52968(8) 0.130(2) Uani 1 1 d . . . . .
C3 C 0.4533(5) 0.3226(4) 0.52229(9) 0.143(2) Uani 1 1 d . . . . .
H3 H 0.4113 0.2836 0.5274 0.172 Uiso 1 1 calc R U . . .
C4 C 0.5844(6) 0.4082(5) 0.52200(10) 0.151(3) Uani 1 1 d . . . . .
H4 H 0.6291 0.4255 0.5279 0.182 Uiso 1 1 calc R U . . .
C5 C 0.4499(5) 0.3535(4) 0.50684(8) 0.132(2) Uani 1 1 d . . . . .
C6 C 0.5891(5) 0.4444(5) 0.50516(9) 0.145(3) Uani 1 1 d . . . . .
C7 C 0.5103(4) 0.4100(4) 0.49848(8) 0.128(2) Uani 1 1 d . . . . .
C8 C 0.4894(4) 0.4319(4) 0.48245(7) 0.1194(18) Uani 1 1 d . . . . .
C9 C 0.4124(4) 0.3908(3) 0.47903(7) 0.1215(18) Uani 1 1 d . . . . .
C10 C 0.5348(4) 0.4866(4) 0.47125(8) 0.1280(19) Uani 1 1 d . . . . .
H10 H 0.5858 0.5147 0.4732 0.154 Uiso 1 1 calc R U . . .
C11 C 0.3819(4) 0.4050(3) 0.46456(7) 0.1180(17) Uani 1 1 d . . . . .
H11 H 0.3310 0.3767 0.4623 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5028(4) 0.4996(4) 0.45676(7) 0.1216(17) Uani 1 1 d . . . . .
H12 H 0.5337 0.5359 0.4489 0.146 Uiso 1 1 calc R U . . .
C13 C 0.4276(3) 0.4610(3) 0.45368(6) 0.1040(14) Uani 1 1 d . . . . .
C14 C 0.3946(4) 0.4805(3) 0.43848(6) 0.1038(15) Uani 1 1 d . . . . .
C15 C 0.7112(5) 0.5230(7) 0.50512(12) 0.209(4) Uani 1 1 d . . . . .
H15A H 0.7491 0.5631 0.4984 0.313 Uiso 1 1 calc R U . . .
H15B H 0.7101 0.5405 0.5165 0.313 Uiso 1 1 calc R U . . .
H15C H 0.7221 0.4831 0.5058 0.313 Uiso 1 1 calc R U . . .
O1 O 0.4731(6) 0.2701(4) 0.55364(10) 0.234(4) Uani 1 1 d . . . . .
O2 O 0.5976(4) 0.3551(3) 0.55286(6) 0.173(2) Uani 1 1 d . . . . .
O3 O 0.3251(3) 0.4519(2) 0.43824(5) 0.1256(13) Uani 1 1 d . . . . .
O4 O 0.4393(2) 0.5241(2) 0.42769(5) 0.1157(11) Uani 1 1 d . . . . .
O5 O 0.3142(3) 0.3351(4) 0.50317(8) 0.188(3) Uani 1 1 d . . . . .
O6 O 0.3409(4) 0.2494(3) 0.48757(7) 0.209(3) Uani 1 1 d . . . . .
O7 O 0.6408(4) 0.4967(4) 0.49712(8) 0.1008(19) Uani 0.5 1 d . . P . .
O8 O 0.5820(2) 0.2487(2) 0.5833 0.1262(18) Uani 1 2 d S T P . .
S1 S 0.36615(14) 0.32235(12) 0.49448(3) 0.1572(8) Uani 1 1 d . . . . .
O9 O 0.4745(11) 0.3333 0.5833 0.148(6) Uani 0.3333 2 d S TU 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 O1 1.908(5) . ?
Zn1 O8 1.974(3) . ?
Zn1 O4 1.980(4) 35_545 ?
Zn1 O3 2.009(4) 20_556 ?
Zn1 O9 2.481(12) . ?
Zn1 Zn1 3.0158(19) 16_545 ?
Zn2 O2 2.093(5) 2_655 ?
Zn2 O2 2.093(5) 3_665 ?
Zn2 O2 2.093(5) . ?
Zn2 O8 2.095(4) . ?
Zn2 O8 2.095(4) 2_655 ?
Zn2 O8 2.095(4) 3_665 ?
Zn2 Zn2 2.292(3) 16_545 ?
C1 O1 1.252(14) . ?
C1 O2 1.320(11) . ?
C1 C2 1.494(9) . ?
C2 C4 1.339(11) . ?
C2 C3 1.389(10) . ?
C3 C5 1.377(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.486(11) . ?
C4 H4 0.9300 . ?
C5 C7 1.376(10) . ?
C5 S1 1.796(7) . ?
C6 O7 1.245(10) . ?
C6 C7 1.509(10) . ?
C7 C8 1.462(7) . ?
C8 C10 1.364(9) . ?
C8 C9 1.407(9) . ?
C9 C11 1.391(7) . ?
C9 S1 1.734(6) . ?
C10 C12 1.398(8) . ?
C10 H10 0.9300 . ?
C11 C13 1.363(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.515(6) . ?
C14 O4 1.240(7) . ?
C14 O3 1.254(7) . ?
C15 O7 1.419(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O3 Zn1 2.009(4) 21_556 ?
O4 Zn1 1.980(4) 29 ?
O5 S1 1.403(7) . ?
O6 S1 1.434(6) . ?
O8 Zn1 1.974(3) 16_545 ?
O8 Zn2 2.095(4) 16_545 ?
O9 Zn1 2.481(12) 17 ?

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
O1 Zn1 O8 122.6(3) . . ?
O1 Zn1 O4 127.0(4) . 35_545 ?
O8 Zn1 O4 103.37(14) . 35_545 ?
O1 Zn1 O3 93.2(3) . 20_556 ?
O8 Zn1 O3 102.44(16) . 20_556 ?
O4 Zn1 O3 101.75(17) 35_545 20_556 ?
O1 Zn1 O9 72.8(3) . . ?
O8 Zn1 O9 101.1(4) . . ?
O4 Zn1 O9 74.0(2) 35_545 . ?
O3 Zn1 O9 156.4(4) 20_556 . ?
O1 Zn1 Zn1 150.3(3) . 16_545 ?
O8 Zn1 Zn1 40.20(11) . 16_545 ?
O4 Zn1 Zn1 82.31(12) 35_545 16_545 ?
O3 Zn1 Zn1 73.73(13) 20_556 16_545 ?
O9 Zn1 Zn1 127.2(3) . 16_545 ?
O2 Zn2 O2 89.5(2) 2_655 3_665 ?
O2 Zn2 O2 89.5(2) 2_655 . ?
O2 Zn2 O2 89.5(2) 3_665 . ?
O2 Zn2 O8 81.49(15) 2_655 . ?
O2 Zn2 O8 168.78(18) 3_665 . ?
O2 Zn2 O8 97.06(19) . . ?
O2 Zn2 O8 97.06(19) 2_655 2_655 ?
O2 Zn2 O8 81.50(15) 3_665 2_655 ?
O2 Zn2 O8 168.78(19) . 2_655 ?
O8 Zn2 O8 92.92(11) . 2_655 ?
O2 Zn2 O8 168.78(18) 2_655 3_665 ?
O2 Zn2 O8 97.06(19) 3_665 3_665 ?
O2 Zn2 O8 81.50(15) . 3_665 ?
O8 Zn2 O8 92.91(11) . 3_665 ?
O8 Zn2 O8 92.91(11) 2_655 3_665 ?
O2 Zn2 Zn2 125.61(15) 2_655 16_545 ?
O2 Zn2 Zn2 125.61(15) 3_665 16_545 ?
O2 Zn2 Zn2 125.62(15) . 16_545 ?
O8 Zn2 Zn2 56.83(8) . 16_545 ?
O8 Zn2 Zn2 56.82(8) 2_655 16_545 ?
O8 Zn2 Zn2 56.83(8) 3_665 16_545 ?
O1 C1 O2 125.2(7) . . ?
O1 C1 C2 121.3(9) . . ?
O2 C1 C2 113.4(10) . . ?
C4 C2 C3 122.2(6) . . ?
C4 C2 C1 120.8(8) . . ?
C3 C2 C1 117.0(9) . . ?
C5 C3 C2 115.4(8) . . ?
C5 C3 H3 122.3 . . ?
C2 C3 H3 122.3 . . ?
C2 C4 C6 127.9(8) . . ?
C2 C4 H4 116.1 . . ?
C6 C4 H4 116.1 . . ?
C7 C5 C3 124.7(7) . . ?
C7 C5 S1 111.0(4) . . ?
C3 C5 S1 124.2(7) . . ?
O7 C6 C4 133.7(7) . . ?
O7 C6 C7 119.7(6) . . ?
C4 C6 C7 106.3(9) . . ?
C5 C7 C8 112.3(6) . . ?
C5 C7 C6 123.3(6) . . ?
C8 C7 C6 124.4(8) . . ?
C10 C8 C9 119.0(5) . . ?
C10 C8 C7 127.7(6) . . ?
C9 C8 C7 113.3(7) . . ?
C11 C9 C8 121.5(6) . . ?
C11 C9 S1 127.4(5) . . ?
C8 C9 S1 111.1(4) . . ?
C8 C10 C12 118.5(6) . . ?
C8 C10 H10 120.7 . . ?
C12 C10 H10 120.7 . . ?
C13 C11 C9 119.0(6) . . ?
C13 C11 H11 120.5 . . ?
C9 C11 H11 120.5 . . ?
C13 C12 C10 122.5(6) . . ?
C13 C12 H12 118.7 . . ?
C10 C12 H12 118.7 . . ?
C11 C13 C12 119.4(5) . . ?
C11 C13 C14 119.7(5) . . ?
C12 C13 C14 120.8(6) . . ?
O4 C14 O3 126.7(5) . . ?
O4 C14 C13 116.6(6) . . ?
O3 C14 C13 116.7(5) . . ?
O7 C15 H15A 109.5 . . ?
O7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 O1 Zn1 120.2(7) . . ?
C1 O2 Zn2 140.9(6) . . ?
C14 O3 Zn1 130.8(4) . 21_556 ?
C14 O4 Zn1 122.3(4) . 29 ?
C6 O7 C15 112.7(7) . . ?
Zn1 O8 Zn1 99.6(2) 16_545 . ?
Zn1 O8 Zn2 138.07(7) 16_545 . ?
Zn1 O8 Zn2 109.65(5) . . ?
Zn1 O8 Zn2 109.66(5) 16_545 16_545 ?
Zn1 O8 Zn2 138.08(7) . 16_545 ?
Zn2 O8 Zn2 66.35(16) . 16_545 ?
O5 S1 O6 118.0(5) . . ?
O5 S1 C9 109.9(3) . . ?
O6 S1 C9 111.4(4) . . ?
O5 S1 C5 111.7(4) . . ?
O6 S1 C5 110.8(4) . . ?
C9 S1 C5 92.1(3) . . ?
Zn1 O9 Zn1 115.4(9) 17 . ?

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
O1 C1 C2 C4 -178.4(9) . . . . ?
O2 C1 C2 C4 2.5(10) . . . . ?
O1 C1 C2 C3 -0.1(11) . . . . ?
O2 C1 C2 C3 -179.1(6) . . . . ?
C4 C2 C3 C5 -2.2(10) . . . . ?
C1 C2 C3 C5 179.4(6) . . . . ?
C3 C2 C4 C6 0.0(12) . . . . ?
C1 C2 C4 C6 178.4(6) . . . . ?
C2 C3 C5 C7 1.6(10) . . . . ?
C2 C3 C5 S1 178.7(5) . . . . ?
C2 C4 C6 O7 176.7(9) . . . . ?
C2 C4 C6 C7 2.4(10) . . . . ?
C3 C5 C7 C8 -179.3(6) . . . . ?
S1 C5 C7 C8 3.3(7) . . . . ?
C3 C5 C7 C6 1.2(11) . . . . ?
S1 C5 C7 C6 -176.2(5) . . . . ?
O7 C6 C7 C5 -178.2(7) . . . . ?
C4 C6 C7 C5 -3.0(8) . . . . ?
O7 C6 C7 C8 2.4(10) . . . . ?
C4 C6 C7 C8 177.6(6) . . . . ?
C5 C7 C8 C10 178.5(6) . . . . ?
C6 C7 C8 C10 -2.0(10) . . . . ?
C5 C7 C8 C9 0.0(8) . . . . ?
C6 C7 C8 C9 179.5(6) . . . . ?
C10 C8 C9 C11 -0.2(9) . . . . ?
C7 C8 C9 C11 178.5(5) . . . . ?
C10 C8 C9 S1 177.9(5) . . . . ?
C7 C8 C9 S1 -3.4(7) . . . . ?
C9 C8 C10 C12 -0.1(9) . . . . ?
C7 C8 C10 C12 -178.6(6) . . . . ?
C8 C9 C11 C13 -1.3(9) . . . . ?
S1 C9 C11 C13 -179.1(5) . . . . ?
C8 C10 C12 C13 2.0(9) . . . . ?
C9 C11 C13 C12 3.1(9) . . . . ?
C9 C11 C13 C14 -176.2(5) . . . . ?
C10 C12 C13 C11 -3.5(9) . . . . ?
C10 C12 C13 C14 175.7(5) . . . . ?
C11 C13 C14 O4 -169.8(5) . . . . ?
C12 C13 C14 O4 10.9(7) . . . . ?
C11 C13 C14 O3 11.4(7) . . . . ?
C12 C13 C14 O3 -167.9(5) . . . . ?
O2 C1 O1 Zn1 -7.9(14) . . . . ?
C2 C1 O1 Zn1 173.2(5) . . . . ?
O1 C1 O2 Zn2 29.7(14) . . . . ?
C2 C1 O2 Zn2 -151.3(6) . . . . ?
O4 C14 O3 Zn1 -21.3(8) . . . 21_556 ?
C13 C14 O3 Zn1 157.4(4) . . . 21_556 ?
O3 C14 O4 Zn1 -0.3(7) . . . 29 ?
C13 C14 O4 Zn1 -178.9(3) . . . 29 ?
C4 C6 O7 C15 6.1(13) . . . . ?
C7 C6 O7 C15 179.8(7) . . . . ?
C11 C9 S1 O5 -63.6(7) . . . . ?
C8 C9 S1 O5 118.4(5) . . . . ?
C11 C9 S1 O6 69.0(7) . . . . ?
C8 C9 S1 O6 -109.0(5) . . . . ?
C11 C9 S1 C5 -177.6(6) . . . . ?
C8 C9 S1 C5 4.4(5) . . . . ?
C7 C5 S1 O5 -116.9(6) . . . . ?
C3 C5 S1 O5 65.7(7) . . . . ?
C7 C5 S1 O6 109.4(5) . . . . ?
C3 C5 S1 O6 -68.1(7) . . . . ?
C7 C5 S1 C9 -4.4(6) . . . . ?
C3 C5 S1 C9 178.1(6) . . . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3




# SQUEEZE RESULTS (Version = 140621)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.100 -0.085 0.000 17191 2303 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 2 2.714
-1 1 4 3.355
0 0 6 3.416
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL 8                R -3 c       R = 0.14
CELL   20.7129   20.7129   77.6270     90.00     90.00    120.00
SPGR R-3c
# Solvent Accessible Volume =     17191
# Electrons Found in S.A.V. =      2259
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.319 0.673 0.300 !       0.93 eA-3
C102 0.983 0.965 0.139 !       0.92 eA-3
C103 0.667 0.337 0.185 !       0.83 eA-3
C104 0.286 0.628 0.297 !       0.77 eA-3
C105 0.121 0.269 0.969 !       0.75 eA-3
Q106 0.593 0.049 0.598 !       0.74 eA-3
Q107 0.328 0.034 0.749 !       0.74 eA-3
Q108 0.031 0.891 0.227 !       0.74 eA-3
Q109 0.310 0.343 0.918 !       0.73 eA-3
Q110 0.269 0.095 0.774 !       0.73 eA-3
Q111 0.731 0.905 0.226 !       0.73 eA-3
C112 0.810 0.239 0.300 !       0.72 eA-3
Q113 0.520 0.958 0.894 !       0.72 eA-3
C114 0.985 0.643 0.570 !       0.72 eA-3
Q115 0.487 0.221 0.078 !       0.72 eA-3
Q116 0.144 0.368 0.438 !       0.71 eA-3
Q117 0.007 0.309 0.764 !       0.71 eA-3
C118 0.967 0.535 0.212 !       0.70 eA-3
C119 0.900 0.439 0.858 !       0.70 eA-3
Q120 0.028 0.545 0.899 !       0.68 eA-3
Q121 0.955 0.381 0.088 !       0.68 eA-3
C122 0.669 0.688 0.106 !       0.67 eA-3
Q123 0.651 0.848 0.934 !       0.67 eA-3
C124 0.868 0.633 0.956 !       0.67 eA-3
C125 0.700 0.954 0.608 !       0.66 eA-3
C126 0.609 0.580 0.723 !       0.65 eA-3
Q127 0.078 0.518 0.389 !       0.64 eA-3
C128 0.564 0.251 0.962 !       0.62 eA-3
Q129 0.386 0.021 0.097 !       0.62 eA-3
C130 0.048 0.707 0.083 !       0.62 eA-3
C131 0.954 0.369 0.727 !       0.62 eA-3
C132 0.751 0.173 0.298 !       0.61 eA-3
C133 0.669 0.066 0.254 !       0.61 eA-3
C134 0.669 0.059 0.913 !       0.61 eA-3
C135 0.641 0.641 0.750 !       0.61 eA-3
Q136 0.284 0.281 0.251 !       0.60 eA-3
C137 0.113 0.206 0.466 !       0.60 eA-3
C138 0.887 0.794 0.534 !       0.60 eA-3
C139 0.579 0.486 0.367 !       0.59 eA-3
C140 0.946 0.680 0.884 !       0.59 eA-3
Q141 0.077 0.187 0.324 !       0.59 eA-3
C142 0.274 0.596 0.036 !       0.59 eA-3
C143 0.714 0.041 0.949 !       0.58 eA-3
C144 0.717 0.637 0.392 !       0.58 eA-3
C145 0.567 0.920 0.755 !       0.57 eA-3
C146 0.577 0.474 0.843 !       0.57 eA-3
Q147 0.451 0.840 0.898 !       0.56 eA-3
C148 0.152 0.532 0.094 !       0.56 eA-3
Q149 0.849 0.481 0.003 !       0.56 eA-3
C150 0.247 0.900 0.126 !       0.56 eA-3
C151 0.956 0.512 0.369 !       0.55 eA-3
Q152 0.702 0.531 0.664 !       0.55 eA-3
Q153 0.403 0.532 0.494 !       0.55 eA-3
Q154 0.220 0.241 0.243 !       0.54 eA-3
C155 0.946 0.690 0.942 !       0.54 eA-3
C156 0.639 0.965 0.576 !       0.54 eA-3
C157 0.361 0.035 0.424 !       0.54 eA-3
C158 0.715 0.580 0.436 !       0.54 eA-3
C159 0.473 0.613 0.139 !       0.54 eA-3
C160 0.209 0.145 0.522 !       0.53 eA-3
C161 0.918 0.386 0.733 !       0.53 eA-3
C162 0.378 0.438 0.210 !       0.53 eA-3
C163 0.972 0.592 0.758 !       0.53 eA-3
C164 0.762 0.674 0.911 !       0.52 eA-3
C165 0.669 0.621 0.392 !       0.52 eA-3
C166 0.195 0.129 0.017 !       0.51 eA-3
C167 0.315 0.455 0.565 !       0.51 eA-3
C168 0.707 1.005 0.554 !       0.50 eA-3
C169 0.586 0.450 0.876 !       0.50 eA-3
C170 0.436 0.498 0.106 !       0.50 eA-3
C171 0.557 0.074 0.880 !       0.50 eA-3
;

