# 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_ic18484
_database_code_depnum_ccdc_archive 'CCDC 2212246'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H90 Cl4 N6 O14 S6 Zn3'
_chemical_formula_weight         1769.74

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6559(5)
_cell_length_b                   11.4576(4)
_cell_length_c                   30.1022(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.1818(12)
_cell_angle_gamma                90
_cell_volume                     4009.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23228
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9178
_reflns_number_gt                8052
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXt (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0660P)²+19.8561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9178
_refine_ls_number_parameters     477
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.002
_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 1.000000 0.000000 0.000000 0.01524(16) Uani 1 2 d S . P . .
Zn2 Zn 1.03576(5) 0.29741(5) 0.60596(2) 0.03153(17) Uani 1 1 d . . . . .
Cl1 Cl 1.04062(12) 0.49049(11) 0.61244(4) 0.0371(3) Uani 1 1 d . . . . .
Cl2 Cl 1.15576(12) 0.17513(12) 0.64252(5) 0.0422(3) Uani 1 1 d . . . . .
S1 S 0.81892(14) -0.04574(12) 0.20532(4) 0.0377(3) Uani 1 1 d . . . . .
S2 S 0.49088(12) -0.15308(13) 0.34979(6) 0.0423(3) Uani 1 1 d . . . . .
S3 S 0.95821(14) 0.12326(15) 0.39923(6) 0.0506(4) Uani 1 1 d . . . . .
O1 O 1.0142(3) -0.1810(2) -0.00212(10) 0.0194(6) Uani 1 1 d . . . . .
O2 O 0.8295(3) -0.2320(3) -0.01522(14) 0.0331(8) Uani 1 1 d . . . . .
O3 O 0.7713(3) -0.4458(3) -0.01901(15) 0.0375(9) Uani 1 1 d . . . . .
H3 H 0.763178 -0.373954 -0.023705 0.056 Uiso 1 1 calc R U . . .
O4 O 1.1754(3) 0.0049(3) 0.02853(11) 0.0236(6) Uani 1 1 d . . . . .
H4 H 1.194433 0.079033 0.026017 0.035 Uiso 1 1 d R U . . .
N1 N 0.9477(3) -0.0082(3) 0.06668(12) 0.0200(7) Uani 1 1 d . . . . .
N2 N 0.1299(4) -0.2543(4) 0.38233(16) 0.0364(10) Uani 1 1 d . . . . .
N3 N 1.0349(3) 0.2561(4) 0.54010(15) 0.0296(9) Uani 1 1 d . . . . .
C1 C 0.9685(4) -0.3823(3) -0.00426(13) 0.0164(8) Uani 1 1 d . . . . .
C2 C 0.8848(4) -0.4705(4) -0.01017(15) 0.0204(8) Uani 1 1 d . . . . .
C3 C 1.0816(4) -0.4133(3) 0.00631(14) 0.0192(8) Uani 1 1 d . . . . .
H3A H 1.137910 -0.353785 0.011047 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9356(4) -0.2560(3) -0.00747(14) 0.0182(8) Uani 1 1 d . . . . .
C5 C 0.7156(5) 0.0908(4) 0.26419(16) 0.0296(10) Uani 1 1 d . . . . .
C6 C 0.6127(4) 0.0439(4) 0.27639(16) 0.0280(10) Uani 1 1 d . . . . .
C7 C 0.5910(4) 0.0457(4) 0.32200(16) 0.0273(10) Uani 1 1 d . . . . .
C8 C 0.6704(4) 0.0922(4) 0.35384(16) 0.0280(10) Uani 1 1 d . . . . .
C9 C 0.7689(4) 0.1453(4) 0.34025(16) 0.0292(10) Uani 1 1 d . . . . .
C10 C 0.7951(4) 0.1408(4) 0.29536(17) 0.0306(10) Uani 1 1 d . . . . .
C11 C 0.7426(5) 0.0887(5) 0.21561(17) 0.0364(12) Uani 1 1 d . . . . .
H11A H 0.790800 0.156835 0.208985 0.044 Uiso 1 1 calc R U . . .
H11B H 0.670497 0.092601 0.196152 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9735(4) -0.1004(4) 0.09335(15) 0.0256(9) Uani 1 1 d . . . . .
H12 H 1.019837 -0.160616 0.082374 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9366(4) -0.1127(4) 0.13566(16) 0.0291(10) Uani 1 1 d . . . . .
H13 H 0.957429 -0.179517 0.153114 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8684(4) -0.0255(4) 0.15235(15) 0.0260(9) Uani 1 1 d . . . . .
C15 C 0.8446(4) 0.0727(4) 0.12590(15) 0.0257(9) Uani 1 1 d . . . . .
H15 H 0.801013 0.135553 0.136480 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8856(4) 0.0768(4) 0.08410(15) 0.0240(9) Uani 1 1 d . . . . .
H16 H 0.868724 0.144274 0.066463 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5244(5) -0.0057(5) 0.2427(2) 0.0424(13) Uani 1 1 d . . . . .
H17A H 0.471293 0.056175 0.231989 0.064 Uiso 1 1 calc R U . . .
H17B H 0.481290 -0.067628 0.256580 0.064 Uiso 1 1 calc R U . . .
H17C H 0.562919 -0.038026 0.217586 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4775(5) 0.0018(5) 0.33625(19) 0.0352(11) Uani 1 1 d . . . . .
H18A H 0.416757 0.013296 0.311894 0.042 Uiso 1 1 calc R U . . .
H18B H 0.455641 0.045895 0.362619 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1575(5) -0.1423(5) 0.3767(2) 0.0460(15) Uani 1 1 d . . . . .
H19 H 0.099150 -0.085165 0.379162 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2659(5) -0.1047(5) 0.3676(2) 0.0472(15) Uani 1 1 d . . . . .
H20 H 0.281663 -0.023934 0.364419 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3511(5) -0.1872(5) 0.36310(19) 0.0365(12) Uani 1 1 d . . . . .
C22 C 0.3252(5) -0.3030(5) 0.3708(2) 0.0412(13) Uani 1 1 d . . . . .
H22 H 0.382989 -0.361314 0.369986 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2144(5) -0.3330(5) 0.3798(2) 0.0402(13) Uani 1 1 d . . . . .
H23 H 0.197310 -0.412975 0.384464 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6497(6) 0.0850(6) 0.40275(17) 0.0421(13) Uani 1 1 d . . . . .
H24A H 0.723583 0.079740 0.420352 0.063 Uiso 1 1 calc R U . . .
H24B H 0.603429 0.015663 0.408101 0.063 Uiso 1 1 calc R U . . .
H24C H 0.608508 0.154979 0.411506 0.063 Uiso 1 1 calc R U . . .
C25 C 0.9055(6) 0.1895(6) 0.2802(3) 0.0583(19) Uani 1 1 d . . . . .
H25A H 0.941342 0.131719 0.261627 0.088 Uiso 1 1 calc R U . . .
H25B H 0.957827 0.207626 0.306264 0.088 Uiso 1 1 calc R U . . .
H25C H 0.889163 0.260767 0.262923 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8440(5) 0.2148(5) 0.3735(2) 0.0378(12) Uani 1 1 d . . . . .
H26A H 0.796688 0.246186 0.396745 0.045 Uiso 1 1 calc R U . . .
H26B H 0.878184 0.281547 0.358254 0.045 Uiso 1 1 calc R U . . .
C27 C 1.0868(4) 0.1608(5) 0.5238(2) 0.0352(11) Uani 1 1 d . . . . .
H27 H 1.138963 0.117518 0.543166 0.042 Uiso 1 1 calc R U . . .
C28 C 1.0670(5) 0.1247(5) 0.4809(2) 0.0381(12) Uani 1 1 d . . . . .
H28 H 1.107152 0.058969 0.470598 0.046 Uiso 1 1 calc R U . . .
C29 C 0.9887(4) 0.1832(5) 0.45191(19) 0.0330(11) Uani 1 1 d . . . . .
C30 C 0.9394(5) 0.2844(4) 0.46773(18) 0.0328(11) Uani 1 1 d . . . . .
H30 H 0.888757 0.330220 0.448738 0.039 Uiso 1 1 calc R U . . .
C31 C 0.9653(4) 0.3168(4) 0.51129(18) 0.0314(10) Uani 1 1 d . . . . .
H31 H 0.931784 0.386473 0.521550 0.038 Uiso 1 1 calc R U . . .
C32 C 1.2684(4) -0.0668(5) 0.0180(2) 0.0408(14) Uani 1 1 d . . . . .
H32A H 1.241653 -0.147382 0.013901 0.061 Uiso 1 1 calc R U . . .
H32B H 1.328869 -0.063688 0.042386 0.061 Uiso 1 1 calc R U . . .
H32C H 1.299160 -0.038830 -0.009494 0.061 Uiso 1 1 calc R U . . .
O5 O 0.2020(8) 0.0785(8) 0.2802(3) 0.112(3) Uani 1 1 d . U . . .
H5 H 0.187638 0.006918 0.282212 0.168 Uiso 1 1 calc R U . . .
C33 C 0.1859(15) 0.1141(15) 0.2340(5) 0.152(6) Uani 1 1 d . U . . .
H33A H 0.171316 0.198301 0.232488 0.228 Uiso 1 1 calc R U . . .
H33B H 0.120084 0.072256 0.219498 0.228 Uiso 1 1 calc R U . . .
H33C H 0.255271 0.095899 0.218857 0.228 Uiso 1 1 calc R U . . .
O6 O 0.0243(13) -0.0805(12) 0.2903(5) 0.192(5) Uani 1 1 d . U . . .
H6 H -0.035708 -0.091153 0.303650 0.289 Uiso 1 1 calc R U . . .
C34 C 0.0546(12) -0.1895(12) 0.2676(4) 0.117(4) Uani 1 1 d . U . . .
H34A H 0.119636 -0.174891 0.249517 0.176 Uiso 1 1 calc R U . . .
H34B H -0.011629 -0.216411 0.248441 0.176 Uiso 1 1 calc R U . . .
H34C H 0.075974 -0.249507 0.289942 0.176 Uiso 1 1 calc R U . . .
O7 O 0.3018(10) 0.2345(11) 0.3368(4) 0.160(4) Uani 1 1 d . U . . .
H7 H 0.287319 0.235543 0.309068 0.240 Uiso 1 1 calc R U . . .
C35 C 0.2238(12) 0.3102(13) 0.3573(5) 0.126(5) Uani 1 1 d . U . . .
H35A H 0.258314 0.335534 0.386404 0.189 Uiso 1 1 calc R U . . .
H35B H 0.151921 0.268469 0.361341 0.189 Uiso 1 1 calc R U . . .
H35C H 0.207758 0.378576 0.338321 0.189 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 O1 2.082(3) . ?
Zn1 O1 2.082(3) 3_755 ?
Zn1 N1 2.142(3) 3_755 ?
Zn1 N1 2.142(3) . ?
Zn1 O4 2.159(3) . ?
Zn1 O4 2.159(3) 3_755 ?
Zn2 N3 2.038(4) . ?
Zn2 N2 2.048(4) 3_656 ?
Zn2 Cl2 2.2149(14) . ?
Zn2 Cl1 2.2211(14) . ?
S1 C14 1.750(5) . ?
S1 C11 1.817(5) . ?
S2 C21 1.750(5) . ?
S2 C18 1.825(5) . ?
S3 C29 1.741(6) . ?
S3 C26 1.823(6) . ?
O1 C4 1.258(5) . ?
O2 C4 1.272(5) . ?
O3 C2 1.360(5) . ?
O4 C32 1.414(6) . ?
N1 C16 1.343(6) . ?
N1 C12 1.347(6) . ?
N2 C19 1.337(7) . ?
N2 C23 1.342(7) . ?
N3 C31 1.339(7) . ?
N3 C27 1.357(7) . ?
C1 C3 1.380(6) . ?
C1 C2 1.407(6) . ?
C1 C4 1.499(5) . ?
C2 C3 1.390(6) 3_745 ?
C5 C6 1.388(7) . ?
C5 C10 1.393(7) . ?
C5 C11 1.518(6) . ?
C6 C7 1.414(6) . ?
C6 C17 1.503(7) . ?
C7 C8 1.389(7) . ?
C7 C18 1.507(7) . ?
C8 C9 1.387(7) . ?
C8 C24 1.512(7) . ?
C9 C10 1.408(7) . ?
C9 C26 1.508(7) . ?
C10 C25 1.503(7) . ?
C12 C13 1.381(6) . ?
C13 C14 1.393(7) . ?
C14 C15 1.394(7) . ?
C15 C16 1.378(6) . ?
C19 C20 1.382(8) . ?
C20 C21 1.384(8) . ?
C21 C22 1.385(8) . ?
C22 C23 1.382(8) . ?
C27 C28 1.361(8) . ?
C28 C29 1.388(8) . ?
C29 C30 1.393(7) . ?
C30 C31 1.375(7) . ?
O5 C33 1.446(16) . ?
O6 C34 1.479(16) . ?
O7 C35 1.429(15) . ?

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 O1 180.0 . 3_755 ?
O1 Zn1 N1 89.22(13) . 3_755 ?
O1 Zn1 N1 90.78(13) 3_755 3_755 ?
O1 Zn1 N1 90.78(13) . . ?
O1 Zn1 N1 89.22(13) 3_755 . ?
N1 Zn1 N1 180.0 3_755 . ?
O1 Zn1 O4 87.87(12) . . ?
O1 Zn1 O4 92.13(12) 3_755 . ?
N1 Zn1 O4 92.61(13) 3_755 . ?
N1 Zn1 O4 87.39(13) . . ?
O1 Zn1 O4 92.13(12) . 3_755 ?
O1 Zn1 O4 87.87(12) 3_755 3_755 ?
N1 Zn1 O4 87.39(13) 3_755 3_755 ?
N1 Zn1 O4 92.61(13) . 3_755 ?
O4 Zn1 O4 180.0 . 3_755 ?
N3 Zn2 N2 100.00(18) . 3_656 ?
N3 Zn2 Cl2 107.13(13) . . ?
N2 Zn2 Cl2 109.32(14) 3_656 . ?
N3 Zn2 Cl1 108.37(13) . . ?
N2 Zn2 Cl1 104.10(14) 3_656 . ?
Cl2 Zn2 Cl1 125.11(6) . . ?
C14 S1 C11 103.9(2) . . ?
C21 S2 C18 101.7(3) . . ?
C29 S3 C26 104.8(2) . . ?
C4 O1 Zn1 128.7(3) . . ?
C32 O4 Zn1 128.0(3) . . ?
C16 N1 C12 116.1(4) . . ?
C16 N1 Zn1 122.2(3) . . ?
C12 N1 Zn1 121.7(3) . . ?
C19 N2 C23 117.0(5) . . ?
C19 N2 Zn2 119.5(4) . 3_656 ?
C23 N2 Zn2 123.5(4) . 3_656 ?
C31 N3 C27 116.7(5) . . ?
C31 N3 Zn2 118.0(3) . . ?
C27 N3 Zn2 124.6(4) . . ?
C3 C1 C2 119.1(4) . . ?
C3 C1 C4 119.9(4) . . ?
C2 C1 C4 120.9(4) . . ?
O3 C2 C3 118.6(4) . 3_745 ?
O3 C2 C1 122.1(4) . . ?
C3 C2 C1 119.3(4) 3_745 . ?
C1 C3 C2 121.6(4) . 3_745 ?
O1 C4 O2 124.4(4) . . ?
O1 C4 C1 118.1(4) . . ?
O2 C4 C1 117.5(4) . . ?
C6 C5 C10 121.8(4) . . ?
C6 C5 C11 119.5(5) . . ?
C10 C5 C11 118.7(5) . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 C17 122.0(5) . . ?
C7 C6 C17 119.9(5) . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 C18 119.1(4) . . ?
C6 C7 C18 119.6(5) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 C24 120.4(5) . . ?
C7 C8 C24 120.4(5) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 C26 119.3(5) . . ?
C10 C9 C26 120.0(5) . . ?
C5 C10 C9 118.8(4) . . ?
C5 C10 C25 119.4(5) . . ?
C9 C10 C25 121.9(5) . . ?
C5 C11 S1 108.4(4) . . ?
N1 C12 C13 123.9(4) . . ?
C12 C13 C14 118.9(4) . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 S1 117.9(4) . . ?
C15 C14 S1 124.2(4) . . ?
C16 C15 C14 118.8(4) . . ?
N1 C16 C15 124.3(4) . . ?
C7 C18 S2 109.0(4) . . ?
N2 C19 C20 123.8(5) . . ?
C19 C20 C21 118.7(5) . . ?
C20 C21 C22 118.1(5) . . ?
C20 C21 S2 123.8(4) . . ?
C22 C21 S2 118.1(4) . . ?
C23 C22 C21 119.3(5) . . ?
N2 C23 C22 123.0(5) . . ?
C9 C26 S3 110.4(3) . . ?
N3 C27 C28 122.6(5) . . ?
C27 C28 C29 120.5(5) . . ?
C28 C29 C30 117.2(5) . . ?
C28 C29 S3 117.5(4) . . ?
C30 C29 S3 125.3(4) . . ?
C31 C30 C29 118.9(5) . . ?
N3 C31 C30 123.9(5) . . ?

_refine_diff_density_max         1.310
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_ic21282
_database_code_depnum_ccdc_archive 'CCDC 2212248'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 N3 O9 S3 Zn'
_chemical_formula_weight         861.33

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'
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                   16.4499(7)
_cell_length_b                   25.8927(11)
_cell_length_c                   9.3733(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8495(12)
_cell_angle_gamma                90
_cell_volume                     3992.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27382
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.24

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33842
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9173
_reflns_number_gt                7679
_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1273P)²+14.8904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9173
_refine_ls_number_parameters     584
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2677
_refine_ls_wR_factor_gt          0.2575
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_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 0.74758(3) 0.63221(2) 0.77488(7) 0.0412(2) Uani 1 1 d . . . . .
S1 S 0.74579(12) 0.48017(8) 0.19664(17) 0.0699(5) Uani 1 1 d . . . . .
S2 S 0.94474(14) 0.24936(9) 0.0559(3) 0.0913(7) Uani 1 1 d . . . . .
O1 O 0.8355(2) 0.57948(13) 0.8545(4) 0.0447(8) Uani 1 1 d . . . . .
O2 O 0.8781(2) 0.61660(14) 1.0570(4) 0.0497(9) Uani 1 1 d . . . . .
O3 O 0.9961(3) 0.57826(15) 1.1994(4) 0.0554(10) Uani 1 1 d D . . . .
H3 H 0.963(4) 0.601(2) 1.171(8) 0.083 Uiso 1 1 d D U . . .
O4 O 0.6588(2) 0.58107(14) 0.8509(4) 0.0476(9) Uani 1 1 d . . . . .
O5 O 0.6196(3) 0.61863(14) 1.0524(4) 0.0518(9) Uani 1 1 d . . . . .
O6 O 0.5045(4) 0.58024(17) 1.1924(5) 0.0709(14) Uani 1 1 d D . . . .
H6 H 0.474(5) 0.576(4) 1.263(7) 0.106 Uiso 1 1 d D U . . .
O7 O 0.7494(2) 0.67451(13) 0.9700(5) 0.0522(10) Uani 1 1 d . . . . .
H7A H 0.790806 0.659137 0.993115 0.078 Uiso 1 1 d R U . . .
H7B H 0.721906 0.660137 1.031014 0.078 Uiso 1 1 d R U . . .
N1 N 0.7439(3) 0.58673(19) 0.5829(5) 0.0471(10) Uani 1 1 d . . . . .
N2 N 1.1522(3) 0.17609(19) -0.1856(6) 0.0523(11) Uani 1 1 d . . . . .
C1 C 0.9412(3) 0.53879(17) 0.9846(5) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.9972(3) 0.53999(17) 1.0997(5) 0.0375(10) Uani 1 1 d . . . . .
C3 C 0.9452(3) 0.49853(17) 0.8872(5) 0.0358(9) Uani 1 1 d . . . . .
H3A H 0.907436 0.497493 0.809578 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8801(3) 0.58149(17) 0.9637(5) 0.0376(10) Uani 1 1 d . . . . .
C5 C 0.5563(3) 0.53964(17) 0.9823(5) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.5028(3) 0.54062(18) 1.0962(5) 0.0409(10) Uani 1 1 d . . . . .
C7 C 0.4468(3) 0.50115(18) 1.1133(5) 0.0385(10) Uani 1 1 d . . . . .
H7 H 0.410432 0.502082 1.190982 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6163(3) 0.58274(18) 0.9600(6) 0.0391(10) Uani 1 1 d . . . . .
C15 C 0.7500(4) 0.4163(2) 0.2771(6) 0.0523(13) Uani 1 1 d . . . . .
H15A H 0.799496 0.414490 0.338327 0.063 Uiso 0.561(3) 1 calc R U P A 1
H15B H 0.702644 0.412604 0.340130 0.063 Uiso 0.561(3) 1 calc R U P A 1
H15C H 0.798735 0.412446 0.339479 0.063 Uiso 0.439(3) 1 calc R U P A 2
H15D H 0.700796 0.409218 0.333286 0.063 Uiso 0.439(3) 1 calc R U P A 2
C16 C 0.7445(4) 0.6041(3) 0.4481(7) 0.0586(15) Uani 1 1 d . . . . .
H16 H 0.744942 0.640413 0.433328 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7446(4) 0.5726(3) 0.3303(7) 0.0613(16) Uani 1 1 d . . . . .
H17 H 0.745619 0.587248 0.237342 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7433(4) 0.5194(3) 0.3473(6) 0.0560(14) Uani 1 1 d . . . . .
C19 C 0.7405(4) 0.5010(3) 0.4869(7) 0.0575(14) Uani 1 1 d . . . . .
H19 H 0.738578 0.464951 0.504758 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7406(4) 0.5352(2) 0.5980(6) 0.0519(13) Uani 1 1 d . . . . .
H20 H 0.738280 0.521631 0.691959 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9143(4) 0.3042(3) -0.0530(8) 0.0635(16) Uani 1 1 d . . . . .
H22A H 0.954291 0.332748 -0.047429 0.076 Uiso 0.561(3) 1 calc R U P A 1
H22B H 0.904607 0.294454 -0.153938 0.076 Uiso 0.561(3) 1 calc R U P A 1
H22C H 0.954584 0.332380 -0.041591 0.076 Uiso 0.439(3) 1 calc R U P A 2
H22D H 0.912420 0.293996 -0.154770 0.076 Uiso 0.439(3) 1 calc R U P A 2
C23 C 1.0977(4) 0.1489(3) -0.1109(9) 0.0673(18) Uani 1 1 d . . . . .
H23 H 1.103920 0.112446 -0.107554 0.081 Uiso 1 1 calc R U . . .
C24 C 1.0338(4) 0.1701(3) -0.0393(8) 0.0657(17) Uani 1 1 d . . . . .
H24 H 0.996545 0.148882 0.010395 0.079 Uiso 1 1 calc R U . . .
C25 C 1.0253(4) 0.2223(3) -0.0413(7) 0.0576(14) Uani 1 1 d . . . . .
C26 C 1.0795(4) 0.2512(2) -0.1189(9) 0.0655(18) Uani 1 1 d . . . . .
H26 H 1.074399 0.287747 -0.123919 0.079 Uiso 1 1 calc R U . . .
C27 C 1.1416(4) 0.2262(2) -0.1894(8) 0.0598(15) Uani 1 1 d . . . . .
H27 H 1.178317 0.246368 -0.243322 0.072 Uiso 1 1 calc R U . . .
S3 S 0.55765(19) 0.29558(13) -0.1355(4) 0.0701(7) Uani 0.561(3) 1 d . . P A 1
N3 N 0.3452(7) 0.1875(4) -0.2171(12) 0.0402(19) Uani 0.561(3) 1 d . . P A 1
C9 C 0.751(2) 0.3700(11) 0.176(3) 0.038(3) Uani 0.561(3) 1 d . . P A 1
C10 C 0.8293(8) 0.3642(4) 0.1073(15) 0.0385(17) Uani 0.561(3) 1 d . U P A 1
C11 C 0.836(3) 0.317(2) 0.023(5) 0.051(5) Uani 0.561(3) 1 d . . P A 1
C12 C 0.7594(7) 0.2885(5) -0.0203(12) 0.047(2) Uani 0.561(3) 1 d . . P A 1
C13 C 0.6871(6) 0.3031(5) 0.0381(12) 0.049(2) Uani 0.561(3) 1 d . . P A 1
C14 C 0.6812(9) 0.3467(6) 0.1313(13) 0.043(2) Uani 0.561(3) 1 d . . P A 1
C21 C 0.9038(9) 0.3897(4) 0.1615(15) 0.045(2) Uani 0.561(3) 1 d . U P A 1
H21A H 0.902828 0.426237 0.134703 0.068 Uiso 0.561(3) 1 calc R U P A 1
H21B H 0.951487 0.373018 0.120262 0.068 Uiso 0.561(3) 1 calc R U P A 1
H21C H 0.906488 0.386634 0.265719 0.068 Uiso 0.561(3) 1 calc R U P A 1
C28 C 0.7664(9) 0.2439(5) -0.1227(15) 0.068(3) Uani 0.561(3) 1 d . . P A 1
H28A H 0.772829 0.211638 -0.068850 0.102 Uiso 0.561(3) 1 calc R U P A 1
H28B H 0.813820 0.248993 -0.183230 0.102 Uiso 0.561(3) 1 calc R U P A 1
H28C H 0.717180 0.241915 -0.182631 0.102 Uiso 0.561(3) 1 calc R U P A 1
C29 C 0.6108(6) 0.2651(5) 0.0086(13) 0.055(2) Uani 0.561(3) 1 d . . P A 1
H29A H 0.576159 0.262473 0.093741 0.066 Uiso 0.561(3) 1 calc R U P A 1
H29B H 0.629341 0.230148 -0.018491 0.066 Uiso 0.561(3) 1 calc R U P A 1
C30 C 0.4028(7) 0.1731(5) -0.1308(14) 0.054(2) Uani 0.561(3) 1 d . . P A 1
H30 H 0.400326 0.139669 -0.089667 0.065 Uiso 0.561(3) 1 calc R U P A 1
C31 C 0.4699(7) 0.2055(5) -0.0950(14) 0.057(2) Uani 0.561(3) 1 d . . P A 1
H31 H 0.511103 0.194439 -0.029855 0.068 Uiso 0.561(3) 1 calc R U P A 1
C32 C 0.4731(7) 0.2531(4) -0.1573(12) 0.0483(18) Uani 0.561(3) 1 d . . P A 1
C33 C 0.4130(6) 0.2695(4) -0.2486(13) 0.053(2) Uani 0.561(3) 1 d . . P A 1
H33 H 0.414936 0.303067 -0.289568 0.063 Uiso 0.561(3) 1 calc R U P A 1
C34 C 0.3495(5) 0.2366(4) -0.2802(12) 0.0451(17) Uani 0.561(3) 1 d . . P A 1
H34 H 0.308145 0.247218 -0.345570 0.054 Uiso 0.561(3) 1 calc R U P A 1
C35 C 0.5990(12) 0.3640(7) 0.183(2) 0.059(4) Uani 0.561(3) 1 d . . P A 1
H35A H 0.594689 0.356744 0.284957 0.089 Uiso 0.561(3) 1 calc R U P A 1
H35B H 0.556225 0.345186 0.130416 0.089 Uiso 0.561(3) 1 calc R U P A 1
H35C H 0.592593 0.401115 0.166106 0.089 Uiso 0.561(3) 1 calc R U P A 1
S3' S 0.5804(3) 0.24653(18) 0.0238(5) 0.0701(7) Uani 0.439(3) 1 d . . P A 2
N3' N 0.3561(10) 0.1725(6) -0.1722(16) 0.0402(19) Uani 0.439(3) 1 d . . P A 2
C9' C 0.754(3) 0.3815(15) 0.150(5) 0.038(3) Uani 0.439(3) 1 d . . P A 2
C10' C 0.8286(11) 0.3514(6) 0.1196(19) 0.0385(17) Uani 0.439(3) 1 d . . P A 2
C11' C 0.825(4) 0.324(3) -0.005(6) 0.051(5) Uani 0.439(3) 1 d . . P A 2
C12' C 0.7581(9) 0.3097(6) -0.0695(16) 0.047(2) Uani 0.439(3) 1 d . . P A 2
C13' C 0.6833(7) 0.3274(6) -0.0159(15) 0.049(2) Uani 0.439(3) 1 d . . P A 2
C14' C 0.6821(12) 0.3617(8) 0.0906(18) 0.043(2) Uani 0.439(3) 1 d . . P A 2
C21' C 0.9077(12) 0.3742(6) 0.183(2) 0.045(2) Uani 0.439(3) 1 d . . P A 2
H21D H 0.953975 0.362737 0.126481 0.068 Uiso 0.439(3) 1 calc R U P A 2
H21E H 0.914809 0.362478 0.281749 0.068 Uiso 0.439(3) 1 calc R U P A 2
H21F H 0.904631 0.412026 0.181002 0.068 Uiso 0.439(3) 1 calc R U P A 2
C28' C 0.7606(12) 0.2688(7) -0.192(2) 0.068(3) Uani 0.439(3) 1 d . . P A 2
H28D H 0.794193 0.281894 -0.269736 0.102 Uiso 0.439(3) 1 calc R U P A 2
H28E H 0.705332 0.262375 -0.228141 0.102 Uiso 0.439(3) 1 calc R U P A 2
H28F H 0.784004 0.236553 -0.155360 0.102 Uiso 0.439(3) 1 calc R U P A 2
C29' C 0.6046(7) 0.3052(6) -0.0734(16) 0.055(2) Uani 0.439(3) 1 d . . P A 2
H29C H 0.609830 0.297328 -0.176166 0.066 Uiso 0.439(3) 1 calc R U P A 2
H29D H 0.560276 0.330706 -0.062424 0.066 Uiso 0.439(3) 1 calc R U P A 2
C30' C 0.4111(9) 0.1475(6) -0.0980(18) 0.054(2) Uani 0.439(3) 1 d . . P A 2
H30' H 0.404455 0.111351 -0.085231 0.065 Uiso 0.439(3) 1 calc R U P A 2
C31' C 0.4764(7) 0.1702(5) -0.0392(16) 0.057(2) Uani 0.439(3) 1 d . . P A 2
H31' H 0.513551 0.149830 0.015194 0.068 Uiso 0.439(3) 1 calc R U P A 2
C32' C 0.4919(8) 0.2230(6) -0.0550(16) 0.0483(18) Uani 0.439(3) 1 d . . P A 2
C33' C 0.4356(9) 0.2489(6) -0.1416(18) 0.053(2) Uani 0.439(3) 1 d . . P A 2
H33' H 0.442410 0.284724 -0.160061 0.063 Uiso 0.439(3) 1 calc R U P A 2
C34' C 0.3715(7) 0.2234(5) -0.1992(15) 0.0451(17) Uani 0.439(3) 1 d . . P A 2
H34' H 0.335586 0.241701 -0.261355 0.054 Uiso 0.439(3) 1 calc R U P A 2
C35' C 0.6054(16) 0.3835(9) 0.154(3) 0.059(4) Uani 0.439(3) 1 d . . P A 2
H35D H 0.602454 0.420668 0.134531 0.089 Uiso 0.439(3) 1 calc R U P A 2
H35E H 0.606221 0.377790 0.257418 0.089 Uiso 0.439(3) 1 calc R U P A 2
H35F H 0.557944 0.366288 0.111374 0.089 Uiso 0.439(3) 1 calc R U P A 2
O1S O 0.1940(12) 0.6168(9) 0.327(2) 0.316(10) Uani 1 1 d D U . . .
H1S H 0.183301 0.596253 0.393598 0.474 Uiso 1 1 d R U . . .
C1S C 0.2740(10) 0.6087(10) 0.2811(19) 0.206(8) Uani 1 1 d D U . . .
H1S1 H 0.284801 0.633220 0.202506 0.248 Uiso 1 1 calc R U . . .
H1S2 H 0.277320 0.573422 0.240874 0.248 Uiso 1 1 calc R U . . .
C2S C 0.3400(10) 0.6145(8) 0.3902(18) 0.210(8) Uani 1 1 d D U . . .
H2S1 H 0.320731 0.635925 0.468895 0.315 Uiso 1 1 calc R U . . .
H2S2 H 0.387284 0.630901 0.346858 0.315 Uiso 1 1 calc DR U . . .
H2S3 H 0.355483 0.580334 0.426800 0.315 Uiso 1 1 calc R U . . .
O2S O 0.4659(9) 0.5830(5) 0.4662(12) 0.109(5) Uani 0.5 1 d D U P B -1
H2S H 0.485248 0.577660 0.385087 0.163 Uiso 0.5 1 d DR U P B -1
C3S C 0.4914(13) 0.5439(6) 0.5591(17) 0.093(5) Uani 0.5 1 d D U P B -1
H3S1 H 0.446816 0.536492 0.626001 0.112 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.538271 0.556717 0.616227 0.112 Uiso 0.5 1 calc R U P B -1
C4S C 0.515(2) 0.4946(10) 0.489(4) 0.091(7) Uani 0.5 1 d D U P B -1
H4S1 H 0.466613 0.476990 0.452003 0.136 Uiso 0.5 1 calc R U P B -1
H4S2 H 0.543214 0.472310 0.558468 0.136 Uiso 0.5 1 calc R U P B -1
H4S3 H 0.551860 0.502076 0.409835 0.136 Uiso 0.5 1 calc R U P B -1
O3S O 0.9333(7) 0.4390(4) 0.5325(12) 0.079(3) Uani 0.5 1 d D U P C -1
H3S H 0.970026 0.429286 0.589625 0.118 Uiso 0.5 1 d R U P C -1
C5S C 0.951(2) 0.4892(9) 0.485(5) 0.074(4) Uani 0.5 1 d D U P C -1
H5S1 H 0.912086 0.513620 0.529122 0.089 Uiso 0.5 1 calc R U P C -1
H5S2 H 0.942057 0.490725 0.380374 0.089 Uiso 0.5 1 calc R U P C -1
C6S C 1.035(2) 0.5056(11) 0.520(5) 0.074(4) Uani 0.5 1 d D U P C -1
H6S1 H 1.056973 0.483749 0.596215 0.111 Uiso 0.5 1 calc R U P C -1
H6S2 H 1.034382 0.541713 0.551577 0.111 Uiso 0.5 1 calc R U P C -1
H6S3 H 1.068294 0.502391 0.434944 0.111 Uiso 0.5 1 calc R U P C -1


_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 O4 2.104(4) . ?
Zn1 O1 2.116(3) . ?
Zn1 O7 2.131(4) . ?
Zn1 N1 2.151(5) . ?
Zn1 N3 2.155(12) 2_655 ?
Zn1 N2 2.179(5) 2_755 ?
Zn1 N3' 2.208(16) 2_655 ?
S1 C18 1.741(7) . ?
S1 C15 1.819(7) . ?
S2 C25 1.764(6) . ?
S2 C22 1.815(7) . ?
O1 C4 1.252(6) . ?
O2 C4 1.262(6) . ?
O3 C2 1.362(6) . ?
O4 C8 1.248(6) . ?
O5 C8 1.271(6) . ?
O6 C6 1.366(6) . ?
N1 C16 1.341(7) . ?
N1 C20 1.343(8) . ?
N2 C27 1.309(8) . ?
N2 C23 1.345(8) . ?
C1 C3 1.388(7) . ?
C1 C2 1.409(7) . ?
C1 C4 1.506(6) . ?
C2 C3 1.379(6) 3_767 ?
C5 C7 1.385(7) 3_667 ?
C5 C6 1.394(7) . ?
C5 C8 1.506(6) . ?
C6 C7 1.387(7) . ?
C15 C9' 1.50(5) . ?
C15 C9 1.53(4) . ?
C16 C17 1.373(10) . ?
C17 C18 1.388(10) . ?
C18 C19 1.393(8) . ?
C19 C20 1.366(9) . ?
C22 C11 1.52(5) . ?
C22 C11' 1.63(6) . ?
C23 C24 1.370(9) . ?
C24 C25 1.361(10) . ?
C25 C26 1.380(9) . ?
C26 C27 1.386(9) . ?
S3 C32 1.782(11) . ?
S3 C29 1.782(10) . ?
N3 C30 1.292(14) . ?
N3 C34 1.405(13) . ?
C9 C14 1.35(4) . ?
C9 C10 1.46(4) . ?
C10 C11 1.45(6) . ?
C10 C21 1.47(2) . ?
C11 C12 1.51(5) . ?
C12 C13 1.370(16) . ?
C12 C28 1.508(17) . ?
C13 C14 1.43(2) . ?
C13 C29 1.615(15) . ?
C14 C35 1.51(3) . ?
C30 C31 1.423(16) . ?
C31 C32 1.364(16) . ?
C32 C33 1.367(15) . ?
C33 C34 1.377(13) . ?
S3' C32' 1.733(14) . ?
S3' C29' 1.818(14) . ?
N3' C30' 1.306(19) . ?
N3' C34' 1.367(19) . ?
C9' C14' 1.40(5) . ?
C9' C10' 1.48(5) . ?
C10' C11' 1.36(7) . ?
C10' C21' 1.54(3) . ?
C11' C12' 1.31(6) . ?
C12' C13' 1.41(2) . ?
C12' C28' 1.56(2) . ?
C13' C14' 1.34(3) . ?
C13' C29' 1.509(17) . ?
C14' C35' 1.51(4) . ?
C30' C31' 1.336(19) . ?
C31' C32' 1.40(2) . ?
C32' C33' 1.40(2) . ?
C33' C34' 1.349(17) . ?
O1S C1S 1.408(10) . ?
C1S C2S 1.488(10) . ?
O2S C3S 1.396(9) . ?
C3S C4S 1.492(10) . ?
O3S C5S 1.403(10) . ?
C5S C6S 1.479(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
O4 Zn1 O1 87.05(15) . . ?
O4 Zn1 O7 91.94(15) . . ?
O1 Zn1 O7 91.61(15) . . ?
O4 Zn1 N1 85.86(16) . . ?
O1 Zn1 N1 87.26(16) . . ?
O7 Zn1 N1 177.57(16) . . ?
O4 Zn1 N3 90.6(3) . 2_655 ?
O1 Zn1 N3 173.9(3) . 2_655 ?
O7 Zn1 N3 82.8(3) . 2_655 ?
N1 Zn1 N3 98.2(3) . 2_655 ?
O4 Zn1 N2 172.38(17) . 2_755 ?
O1 Zn1 N2 87.42(16) . 2_755 ?
O7 Zn1 N2 93.46(18) . 2_755 ?
N1 Zn1 N2 88.64(19) . 2_755 ?
N3 Zn1 N2 95.4(3) 2_655 2_755 ?
O4 Zn1 N3' 84.8(4) . 2_655 ?
O1 Zn1 N3' 167.9(3) . 2_655 ?
O7 Zn1 N3' 97.6(4) . 2_655 ?
N1 Zn1 N3' 83.2(4) . 2_655 ?
N3 Zn1 N3' 15.7(3) 2_655 2_655 ?
N2 Zn1 N3' 99.8(4) 2_755 2_655 ?
C18 S1 C15 101.3(3) . . ?
C25 S2 C22 102.9(3) . . ?
C4 O1 Zn1 130.6(3) . . ?
C8 O4 Zn1 131.0(3) . . ?
C16 N1 C20 115.7(5) . . ?
C16 N1 Zn1 127.1(4) . . ?
C20 N1 Zn1 117.2(4) . . ?
C27 N2 C23 116.3(5) . . ?
C27 N2 Zn1 127.4(4) . 2_745 ?
C23 N2 Zn1 116.2(4) . 2_745 ?
C3 C1 C2 118.9(4) . . ?
C3 C1 C4 120.3(4) . . ?
C2 C1 C4 120.8(4) . . ?
O3 C2 C3 118.8(4) . 3_767 ?
O3 C2 C1 121.7(4) . . ?
C3 C2 C1 119.5(4) 3_767 . ?
C2 C3 C1 121.6(4) 3_767 . ?
O1 C4 O2 125.1(4) . . ?
O1 C4 C1 117.3(4) . . ?
O2 C4 C1 117.6(4) . . ?
C7 C5 C6 119.4(4) 3_667 . ?
C7 C5 C8 119.6(4) 3_667 . ?
C6 C5 C8 121.0(4) . . ?
O6 C6 C7 119.0(5) . . ?
O6 C6 C5 120.8(5) . . ?
C7 C6 C5 120.2(4) . . ?
C5 C7 C6 120.4(4) 3_667 . ?
O4 C8 O5 124.4(4) . . ?
O4 C8 C5 117.7(4) . . ?
O5 C8 C5 118.0(4) . . ?
C9' C15 S1 102.7(10) . . ?
C9 C15 S1 117.1(7) . . ?
N1 C16 C17 124.0(6) . . ?
C16 C17 C18 119.8(6) . . ?
C17 C18 C19 116.6(6) . . ?
C17 C18 S1 119.0(5) . . ?
C19 C18 S1 124.4(5) . . ?
C20 C19 C18 119.7(6) . . ?
N1 C20 C19 124.3(5) . . ?
C11 C22 S2 98.0(15) . . ?
C11' C22 S2 110(2) . . ?
N2 C23 C24 124.6(6) . . ?
C25 C24 C23 118.1(6) . . ?
C24 C25 C26 118.7(6) . . ?
C24 C25 S2 117.7(5) . . ?
C26 C25 S2 123.6(5) . . ?
C25 C26 C27 118.9(6) . . ?
N2 C27 C26 123.4(6) . . ?
C32 S3 C29 100.8(6) . . ?
C30 N3 C34 118.8(10) . . ?
C30 N3 Zn1 118.5(8) . 2_645 ?
C34 N3 Zn1 122.4(7) . 2_645 ?
C14 C9 C10 125(3) . . ?
C14 C9 C15 122(3) . . ?
C10 C9 C15 112(2) . . ?
C11 C10 C9 113(3) . . ?
C11 C10 C21 120(2) . . ?
C9 C10 C21 122.7(18) . . ?
C10 C11 C12 119(3) . . ?
C10 C11 C22 121(4) . . ?
C12 C11 C22 118(4) . . ?
C13 C12 C28 122.8(10) . . ?
C13 C12 C11 119(2) . . ?
C28 C12 C11 119(2) . . ?
C12 C13 C14 121.9(10) . . ?
C12 C13 C29 116.2(10) . . ?
C14 C13 C29 121.7(10) . . ?
C9 C14 C13 118(2) . . ?
C9 C14 C35 122(2) . . ?
C13 C14 C35 119.8(13) . . ?
C13 C29 S3 103.4(8) . . ?
N3 C30 C31 122.6(11) . . ?
C32 C31 C30 117.8(10) . . ?
C31 C32 C33 121.1(10) . . ?
C31 C32 S3 122.9(9) . . ?
C33 C32 S3 115.8(8) . . ?
C32 C33 C34 118.8(10) . . ?
C33 C34 N3 120.9(9) . . ?
C32' S3' C29' 105.6(7) . . ?
C30' N3' C34' 116.6(14) . . ?
C14' C9' C10' 115(4) . . ?
C14' C9' C15 119(4) . . ?
C10' C9' C15 121(3) . . ?
C11' C10' C9' 114(3) . . ?
C11' C10' C21' 124(3) . . ?
C9' C10' C21' 115(2) . . ?
C12' C11' C10' 125(5) . . ?
C12' C11' C22 122(5) . . ?
C10' C11' C22 112(3) . . ?
C11' C12' C13' 118(3) . . ?
C11' C12' C28' 120(3) . . ?
C13' C12' C28' 120.9(13) . . ?
C14' C13' C12' 120.2(14) . . ?
C14' C13' C29' 119.8(14) . . ?
C12' C13' C29' 119.9(13) . . ?
C13' C14' C9' 121(3) . . ?
C13' C14' C35' 124.3(19) . . ?
C9' C14' C35' 114(3) . . ?
C13' C29' S3' 109.4(9) . . ?
N3' C30' C31' 123.2(15) . . ?
C30' C31' C32' 122.2(12) . . ?
C33' C32' C31' 114.3(12) . . ?
C33' C32' S3' 128.6(12) . . ?
C31' C32' S3' 116.9(10) . . ?
C34' C33' C32' 120.3(14) . . ?
C33' C34' N3' 122.9(13) . . ?
O1S C1S C2S 116.8(18) . . ?
O2S C3S C4S 115.1(19) . . ?
O3S C5S C6S 113.0(19) . . ?

_refine_diff_density_max         2.109
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.115



