# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_ZnTDCA-1
_database_code_depnum_ccdc_archive 'CCDC 2225750'
loop_
_audit_author_name
_audit_author_address
'Li-Li Xu'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2020-02-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C244 H156 N120 O96 S20 Zn32), H2 O'
_chemical_formula_sum            'C61 H41 N30 O25 S5 Zn8'
_chemical_formula_weight         2277.50
_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      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                   42.9603(4)
_cell_length_b                   17.2625(2)
_cell_length_c                   15.2664(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.9427(9)
_cell_angle_gamma                90
_cell_volume                     10830.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9500
_cell_measurement_theta_min      4.5150
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    3.452
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29014
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.151
_diffrn_reflns_theta_max         65.151
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8561
_reflns_number_total             9024
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+73.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C1-O1 = C1-O2 = C6-O3 = C6-O4 = C7-O5 = C7-O6 = C12-O7 = C12-O8 = C13-O9 =
 C13-O10 = C18-O11 = C18-O12 = C1'-O1' = C1'-O2' = C6'-O3' = C6'-O4' = C7'-O5' =
  C7'-O6' = C12'-O7' = C12'-O8'
 1.25 with sigma of 0.01
 O1-O2 = O3-O4 = O5-O6 = O7-O8 = O9-O10 = O11-O12 = O1'-O2' = O3'-O4' = O5'-
 O6' = O7'-O8'
 2.17 with sigma of 0.02
 C1-C2 = C5-C6 = C7-C8 = C11-C12 = C13-C14 = C17-C18 = C1'-C2' = C5'-C6' = C7'-
 C8' = C11'-C12'
 1.5 with sigma of 0.01
 S1-C2 = S1-C5 = S2-C8 = S2-C11 = S3-C14 = S3-C17 = S1'-C2' = S1'-C5' = S2'-
 C8' = S2'-C11'
 1.74 with sigma of 0.01
 C2-C3 = C4-C5 = C8-C9 = C10-C11 = C14-C15 = C16-C17 = C2'-C3' = C4'-C5' = C8'-
 C9' = C10'-C11'
 1.37 with sigma of 0.01
 C3-C4 = C9-C10 = C15-C16 = C3'-C4' = C9'-C10'
 1.43 with sigma of 0.01
 S1-C3 = S1-C4 = S2-C9 = S2-C10 = S3-C15 = S3-C16 = S1'-C3' = S1'-C4' = S2'-
 C9' = S2'-C10'
 2.58 with sigma of 0.02
 S1-C1 = S1-C6 = S2-C7 = S2-C12 = S3-C13 = S3-C18 = S1'-C1' = S1'-C6' = S2'-
 C7' = S2'-C12'
 2.86 with sigma of 0.02
 C2-C5 = C8-C11 = C14-C17 = C2'-C5' = C8'-C11'
 2.49 with sigma of 0.02
 H66A-O13_$2
 2.5 with sigma of 0.005
 Zn2-O67 \\sim Zn2-O66
 with sigma of 0.02
 Zn2'-O67 \\sim Zn2'-O66
 with sigma of 0.02
3. Restrained planarity
 C1, C2, O1, O2, Zn1
 with sigma of 0.01
 C5, C6, O3, O4, Zn2
 with sigma of 0.01
 C7, C8, O5, O6, Zn3
 with sigma of 0.01
 C11, C12, O7, O8, Zn1_$1
 with sigma of 0.01
 C13, C14, O9, O10, Zn4
 with sigma of 0.01
 C17, C18, O11, O12, Zn4'
 with sigma of 0.01
 C1, C2, C3, C4, C5, C6, S1
 with sigma of 0.01
 C7, C8, C9, C10, C11, C12, S2
 with sigma of 0.01
 C13, C14, C15, C16, C17, C18, S3
 with sigma of 0.01
 C1', C2', O1', O2', Zn1'
 with sigma of 0.01
 C7', C8', O5', O6', Zn3'
 with sigma of 0.01
 C11', C12', O7', O8', Zn1'_$1
 with sigma of 0.01
 C1', C2', C3', C4', C5', C6', S1'
 with sigma of 0.01
 C7', C8', C9', C10', C11', C12', S2'
 with sigma of 0.01
 C5', C6', O3', O4', Zn2'
 with sigma of 0.01
4. Rigid bond restraints
 N6, N7, N8, C25, C26, C27, C28, N9, N10, C24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N6 \\sim N7 \\sim N9 \\sim N10 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim N8: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, 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,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N9) \\sim
Ueq, Uanis(N10) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.05
Uanis(S1) = Uanis(S1')
Uanis(S2) = Uanis(S2')
Uanis(O1) = Uanis(O1')
Uanis(O2) = Uanis(O2')
Uanis(O3) = Uanis(O3')
Uanis(O4) = Uanis(O4')
Uanis(O5) = Uanis(O5')
Uanis(O6) = Uanis(O6')
Uanis(O7) = Uanis(O7')
Uanis(O8) = Uanis(O8')
Uanis(O9) = Uanis(O12)
Uanis(O10) = Uanis(O11)
Uanis(C1) = Uanis(C1')
Uanis(C2) = Uanis(C2')
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
Uanis(C6) = Uanis(C6')
Uanis(C7) = Uanis(C7')
Uanis(C8) = Uanis(C8')
Uanis(C9) = Uanis(C9')
Uanis(C10) = Uanis(C10')
Uanis(C11) = Uanis(C11')
Uanis(C12) = Uanis(C12')
Uanis(C13) = Uanis(C18)
Uanis(C14) = Uanis(C17)
Uanis(C15) = Uanis(C16)
Uanis(C25) = Uanis(N6)
Uanis(C28) = Uanis(N10)
6. Others
 Fixed Sof: Zn1(0.5) Zn2(0.5) Zn3(0.5) Zn1'(0.5) Zn2'(0.5) Zn3'(0.5) Zn4(0.5)
 Zn4'(0.5) S1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) C1(0.5) C2(0.5) C3(0.5)
 H3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5) S2(0.5) O5(0.5) O6(0.5) O7(0.5)
 O8(0.5) C7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5)
 O2W(0.5) H2WA(0.5) H2WB(0.5) S1'(0.5) O1'(0.5) O2'(0.5) O3'(0.5) O4'(0.5)
 C1'(0.5) C2'(0.5) C3'(0.5) H3'(0.5) C4'(0.5) H4'(0.5) C5'(0.5) C6'(0.5)
 S2'(0.5) O5'(0.5) O6'(0.5) O7'(0.5) O8'(0.5) C7'(0.5) C8'(0.5) C9'(0.5)
 H9'(0.5) C10'(0.5) H10'(0.5) C11'(0.5) C12'(0.5) S3(0.5) O9(0.5) O10(0.5)
 O11(0.5) O12(0.5) C13(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5)
 C17(0.5) C18(0.5) O67(0.5) H67A(0.5) H67B(0.5) O66(0.5) H66A(0.5) H66B(0.5)
7.a Riding coordinates:
 O2W(H2WA,H2WB), O67(H67A,H67B), O66(H66A,H66B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C3'(H3'), C4'(H4'), C9'(H9'), C10'(H10'),
 C15(H15), C16(H16), C34(H34), C19(H19), C22(H22), C24(H24), C27(H27), C29(H29),
  C32(H32)
7.c X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N10(H10A,H10B), N15(H15A,H15B)
;
_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 0.33218(3) 0.23789(6) 0.87414(7) 0.0200(2) Uani 0.5 1 d . . . A 1
Zn2 Zn 0.44234(15) 0.7449(3) 0.7606(3) 0.0206(7) Uani 0.5 1 d D . . A 1
Zn3 Zn 0.36114(9) 1.0822(2) 0.46231(16) 0.0189(5) Uani 0.5 1 d . . . B 1
Zn1' Zn 0.34263(3) 0.25559(6) 0.84702(7) 0.0243(2) Uani 0.5 1 d . . . A 2
Zn2' Zn 0.44388(13) 0.7532(3) 0.7837(3) 0.0184(6) Uani 0.5 1 d D . . A 2
Zn3' Zn 0.36016(8) 1.0721(2) 0.43486(15) 0.0193(5) Uani 0.5 1 d . . . B 2
Zn4 Zn 0.41147(8) 1.06988(18) 0.68760(15) 0.0205(5) Uani 0.5 1 d . . . C -1
Zn4' Zn 0.58701(7) 0.94075(16) 1.33838(15) 0.0173(4) Uani 0.5 1 d . . . C -1
S1 S 0.38362(5) 0.50223(11) 0.79286(14) 0.0354(3) Uani 0.5 1 d D . . A 1
O1 O 0.37007(12) 0.3101(3) 0.9103(4) 0.0374(9) Uani 0.5 1 d D U . A 1
O2 O 0.33855(13) 0.3704(3) 0.7905(4) 0.0470(12) Uani 0.5 1 d D U . A 1
O3 O 0.4091(3) 0.6507(7) 0.7570(4) 0.0366(16) Uani 0.5 1 d D U . A 1
O4 O 0.4579(3) 0.6472(14) 0.8527(12) 0.0369(15) Uani 0.5 1 d D U . A 1
C1 C 0.36419(15) 0.3637(3) 0.8562(4) 0.0316(13) Uani 0.5 1 d D U . A 1
C2 C 0.38917(14) 0.4259(3) 0.8686(4) 0.0349(13) Uani 0.5 1 d D U . A 1
C3 C 0.41784(16) 0.4312(4) 0.9358(5) 0.0430(15) Uani 0.5 1 d D U . A 1
H3 H 0.425130 0.394008 0.983222 0.052 Uiso 0.5 1 calc R . . A 1
C4 C 0.43586(18) 0.4990(4) 0.9274(5) 0.0397(14) Uani 0.5 1 d D U . A 1
H4 H 0.456081 0.512717 0.969766 0.048 Uiso 0.5 1 calc R . . A 1
C5 C 0.42077(16) 0.5419(4) 0.8514(4) 0.0351(17) Uani 0.5 1 d D U . A 1
C6 C 0.4305(2) 0.6176(4) 0.8202(5) 0.0309(18) Uani 0.5 1 d D U . A 1
S2 S 0.27044(19) 1.1427(4) 0.2062(5) 0.0402(10) Uani 0.5 1 d D . . B 1
O5 O 0.3528(4) 1.0576(10) 0.2355(16) 0.067(3) Uani 0.5 1 d D U . B 1
O6 O 0.3285(6) 1.0919(6) 0.3420(10) 0.038(2) Uani 0.5 1 d D U . B 1
O7 O 0.21117(13) 1.2228(3) 0.1471(3) 0.0333(10) Uani 0.5 1 d D U . B 1
O8 O 0.1894(5) 1.1656(7) 0.0120(8) 0.058(2) Uani 0.5 1 d D U . B 1
C7 C 0.3303(3) 1.0804(4) 0.2630(8) 0.035(2) Uani 0.5 1 d D U . B 1
C8 C 0.3014(2) 1.0932(5) 0.1788(8) 0.0472(15) Uani 0.5 1 d D U . B 1
C9 C 0.2920(3) 1.0781(7) 0.0868(9) 0.078(3) Uani 0.5 1 d D U . B 1
H9 H 0.305458 1.051434 0.057318 0.094 Uiso 0.5 1 calc R . . B 1
C10 C 0.2602(3) 1.1053(7) 0.0385(8) 0.065(3) Uani 0.5 1 d D U . B 1
H10 H 0.250141 1.096899 -0.024927 0.077 Uiso 0.5 1 calc R . . B 1
C11 C 0.2460(2) 1.1447(5) 0.0938(6) 0.041(2) Uani 0.5 1 d D U . B 1
C12 C 0.2130(2) 1.1791(5) 0.0816(6) 0.055(2) Uani 0.5 1 d D U . B 1
O2W O 0.43032(12) 0.7578(3) 0.4886(3) 0.0315(12) Uani 0.5 1 d . . . D 1
H2WA H 0.411420 0.735163 0.473191 0.047 Uiso 0.5 1 d R . . D 1
H2WB H 0.426200 0.805383 0.470021 0.047 Uiso 0.5 1 d R . . D 1
S1' S 0.40186(5) 0.48559(11) 0.84821(14) 0.0354(3) Uani 0.5 1 d D . . A 2
O1' O 0.41769(12) 0.2678(3) 0.9170(4) 0.0374(9) Uani 0.5 1 d D . . A 2
O2' O 0.37351(14) 0.3389(4) 0.8670(4) 0.0470(12) Uani 0.5 1 d D . . A 2
O3' O 0.4128(3) 0.6499(8) 0.7924(5) 0.0366(16) Uani 0.5 1 d D . . A 2
O4' O 0.4659(3) 0.6457(14) 0.8541(11) 0.0369(15) Uani 0.5 1 d D . . A 2
C1' C 0.40384(14) 0.3300(3) 0.8902(2) 0.0316(13) Uani 0.5 1 d D . . A 2
C2' C 0.42337(15) 0.3998(3) 0.8909(3) 0.0349(13) Uani 0.5 1 d D . . A 2
C3' C 0.45534(17) 0.4154(4) 0.9212(4) 0.0430(15) Uani 0.5 1 d D . . A 2
H3' H 0.470838 0.377402 0.950736 0.052 Uiso 0.5 1 calc R . . A 2
C4' C 0.46455(17) 0.4918(4) 0.9066(5) 0.0397(14) Uani 0.5 1 d D . . A 2
H4' H 0.486352 0.509926 0.921532 0.048 Uiso 0.5 1 calc R . . A 2
C5' C 0.43772(16) 0.5356(4) 0.8682(4) 0.0351(17) Uani 0.5 1 d D . . A 2
C6' C 0.4384(3) 0.6157(5) 0.8357(4) 0.0309(18) Uani 0.5 1 d D . . A 2
S2' S 0.26628(19) 1.1311(4) 0.2245(5) 0.0402(10) Uani 0.5 1 d D . . B 2
O5' O 0.3516(4) 1.0343(9) 0.2228(16) 0.067(3) Uani 0.5 1 d D . . B 2
O6' O 0.3286(6) 1.0850(7) 0.3193(10) 0.038(2) Uani 0.5 1 d D . . B 2
O7' O 0.20098(12) 1.2023(3) 0.1783(3) 0.0333(10) Uani 0.5 1 d D . . B 2
O8' O 0.1909(5) 1.1882(7) 0.0225(8) 0.058(2) Uani 0.5 1 d D . . B 2
C7' C 0.3286(3) 1.0686(5) 0.2391(8) 0.035(2) Uani 0.5 1 d D . . B 2
C8' C 0.2963(2) 1.0982(4) 0.1809(8) 0.0472(15) Uani 0.5 1 d D . . B 2
C9' C 0.2880(3) 1.1019(7) 0.0877(9) 0.078(3) Uani 0.5 1 d D . . B 2
H9' H 0.301697 1.086307 0.051908 0.094 Uiso 0.5 1 calc R . . B 2
C10' C 0.2560(3) 1.1325(7) 0.0516(8) 0.065(3) Uani 0.5 1 d D . . B 2
H10' H 0.245900 1.139777 -0.012032 0.077 Uiso 0.5 1 calc R . . B 2
C11' C 0.2410(2) 1.1506(5) 0.1173(7) 0.041(2) Uani 0.5 1 d D . . B 2
C12' C 0.2077(2) 1.1837(4) 0.1050(6) 0.055(2) Uani 0.5 1 d D . . B 2
S3 S 0.48200(5) 1.02981(10) 1.06537(12) 0.0197(4) Uani 0.5 1 d D . . C -1
O9 O 0.4431(2) 1.0470(4) 0.8020(7) 0.0338(18) Uani 0.5 1 d D U . C -1
O10 O 0.42757(11) 1.0925(3) 0.9177(3) 0.0292(8) Uani 0.5 1 d D U . C -1
O11 O 0.52519(11) 0.9963(3) 1.2465(3) 0.0292(8) Uani 0.5 1 d D . . C -1
O12 O 0.5658(2) 0.9446(4) 1.2070(8) 0.0338(18) Uani 0.5 1 d D . . C -1
C13 C 0.44677(12) 1.0576(2) 0.8848(4) 0.0217(10) Uani 0.5 1 d D U . C -1
C14 C 0.47709(13) 1.0258(2) 0.9487(5) 0.0163(14) Uani 0.5 1 d D U . C -1
C15 C 0.50297(17) 0.9913(3) 0.9308(4) 0.0190(12) Uani 0.5 1 d D U . C -1
H15 H 0.504579 0.982923 0.870754 0.023 Uiso 0.5 1 calc R . . C -1
C16 C 0.52749(15) 0.9689(3) 1.0121(5) 0.0190(12) Uani 0.5 1 d D . . C -1
H16 H 0.547437 0.945206 1.012073 0.023 Uiso 0.5 1 calc R . . C -1
C17 C 0.51919(14) 0.9853(3) 1.0902(4) 0.0163(14) Uani 0.5 1 d D . . C -1
C18 C 0.53833(14) 0.9752(2) 1.1885(4) 0.0217(10) Uani 0.5 1 d D . . C -1
O13 O 0.48549(8) 0.8079(2) 0.7991(2) 0.0529(9) Uani 1 1 d D . . . .
C34 C 0.500000 0.8302(4) 0.750000 0.071(3) Uani 1 2 d S T P A .
H34 H 0.500000 0.885276 0.750000 0.085 Uiso 1 2 calc RS T P . .
N1 N 0.34909(10) 0.8401(3) 0.4522(4) 0.0733(16) Uani 1 1 d . . . . .
N2 N 0.36278(8) 0.9667(2) 0.4812(3) 0.0550(11) Uani 1 1 d . . . . .
N3 N 0.40320(8) 0.9530(2) 0.6285(3) 0.0429(9) Uani 1 1 d . . . . .
N4 N 0.41063(8) 0.8215(2) 0.6772(3) 0.0485(10) Uani 1 1 d . . . . .
N5 N 0.37606(11) 0.7200(2) 0.5993(4) 0.0868(19) Uani 1 1 d . . . . .
H5A H 0.359823 0.703213 0.553527 0.104 Uiso 1 1 calc R . . . .
H5B H 0.386020 0.688100 0.643584 0.104 Uiso 1 1 calc R . . . .
N6 N 0.34239(9) 1.1930(2) 0.7489(3) 0.0619(10) Uani 1 1 d . U . . .
N7 N 0.37276(8) 1.12622(19) 0.6765(3) 0.0455(9) Uani 1 1 d . U . . .
N8 N 0.33554(7) 1.1338(2) 0.5224(3) 0.0413(8) Uani 1 1 d . U . . .
N9 N 0.28641(8) 1.2024(3) 0.5132(3) 0.0514(10) Uani 1 1 d . U . . .
N10 N 0.27493(9) 1.2592(2) 0.6354(3) 0.0596(9) Uani 1 1 d . U . . .
H10A H 0.256456 1.275638 0.597787 0.072 Uiso 1 1 calc R . . . .
H10B H 0.279921 1.270289 0.694107 0.072 Uiso 1 1 calc R . . . .
N11 N 0.43352(8) 1.1965(2) 0.3850(3) 0.0389(8) Uani 1 1 d . . . . .
N12 N 0.40114(7) 1.13122(19) 0.4529(3) 0.0375(8) Uani 1 1 d . . . . .
N13 N 0.43793(7) 1.12698(19) 0.6080(3) 0.0373(8) Uani 1 1 d . . . . .
N14 N 0.48931(8) 1.1884(2) 0.6233(3) 0.0436(9) Uani 1 1 d . . . . .
N15 N 0.50433(10) 1.2373(3) 0.5013(3) 0.0724(16) Uani 1 1 d . . . . .
H15A H 0.523565 1.248510 0.539083 0.087 Uiso 1 1 calc R . . . .
H15B H 0.500000 1.248124 0.442666 0.087 Uiso 1 1 calc R . . . .
C19 C 0.34470(12) 0.9143(3) 0.4232(4) 0.0740(19) Uani 1 1 d . . . . .
H19 H 0.329916 0.928460 0.365957 0.089 Uiso 1 1 calc R . . . .
C20 C 0.37166(12) 0.8476(3) 0.5360(4) 0.0680(17) Uani 1 1 d . . . . .
C21 C 0.38059(10) 0.9252(3) 0.5538(4) 0.0512(13) Uani 1 1 d . . . . .
C22 C 0.41742(10) 0.8961(3) 0.6859(3) 0.0442(11) Uani 1 1 d . . . . .
H22 H 0.434283 0.911102 0.738727 0.053 Uiso 1 1 calc R . . . .
C23 C 0.38553(12) 0.7933(3) 0.6015(4) 0.0687(17) Uani 1 1 d . . . . .
C24 C 0.37009(12) 1.1553(3) 0.7545(4) 0.0713(17) Uani 1 1 d . U . . .
H24 H 0.386808 1.149724 0.810714 0.086 Uiso 1 1 calc R . . . .
C25 C 0.32581(11) 1.1897(3) 0.6567(4) 0.0619(10) Uani 1 1 d . U . . .
C26 C 0.34456(9) 1.1481(2) 0.6134(3) 0.0384(9) Uani 1 1 d . U . . .
C27 C 0.30623(10) 1.1625(3) 0.4780(3) 0.0528(12) Uani 1 1 d . U . . .
H27 H 0.298806 1.153206 0.413887 0.063 Uiso 1 1 calc R . . . .
C28 C 0.29544(11) 1.2173(3) 0.6032(3) 0.0596(9) Uani 1 1 d . U . . .
C29 C 0.40506(9) 1.1628(2) 0.3759(3) 0.0374(10) Uani 1 1 d . . . . .
H29 H 0.388503 1.160905 0.318941 0.045 Uiso 1 1 calc R . . . .
C30 C 0.45003(9) 1.1853(2) 0.4774(3) 0.0344(9) Uani 1 1 d . . . . .
C31 C 0.42991(8) 1.1463(2) 0.5179(3) 0.0337(9) Uani 1 1 d . . . . .
C32 C 0.46790(9) 1.1516(2) 0.6552(3) 0.0401(10) Uani 1 1 d . . . . .
H32 H 0.474430 1.141172 0.719089 0.048 Uiso 1 1 calc R . . . .
C33 C 0.48167(10) 1.2039(3) 0.5332(3) 0.0455(12) Uani 1 1 d . . . . .
O67 O 0.4593(3) 0.6845(6) 0.6653(12) 0.042(3) Uani 0.5 1 d D . . A 1
H67A H 0.443617 0.677577 0.613172 0.063 Uiso 0.5 1 d R . . A 1
H67B H 0.465217 0.636547 0.683772 0.063 Uiso 0.5 1 d R . . A 1
O66 O 0.4494(2) 0.7001(5) 0.6583(13) 0.042(3) Uani 0.5 1 d D . . A 2
H66A H 0.469769 0.710125 0.652853 0.063 Uiso 0.5 1 d DR . . A 2
H66B H 0.436509 0.731755 0.618883 0.063 Uiso 0.5 1 d R . . 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
Zn1 O1 1.997(6) . ?
Zn1 O7 1.919(5) 7_566 ?
Zn1 N1 1.804(5) 6_566 ?
Zn1 N6 2.222(5) 1_545 ?
Zn2 O3 2.152(14) . ?
Zn2 O4 2.17(3) . ?
Zn2 C6 2.485(10) . ?
Zn2 O13 2.081(7) . ?
Zn2 N4 2.054(7) . ?
Zn2 N11 2.279(5) 6_576 ?
Zn2 O67 2.086(16) . ?
Zn3 O6 1.97(2) . ?
Zn3 N2 2.013(5) . ?
Zn3 N8 1.852(5) . ?
Zn3 N12 1.958(5) . ?
Zn1' O2' 1.919(7) . ?
Zn1' O7' 1.941(5) 7_566 ?
Zn1' N1 2.263(6) 6_566 ?
Zn1' N6 1.844(4) 1_545 ?
Zn2' O3' 2.253(14) . ?
Zn2' O4' 2.21(3) . ?
Zn2' C6' 2.535(10) . ?
Zn2' O13 1.975(6) . ?
Zn2' N4 2.173(6) . ?
Zn2' N11 1.935(5) 6_576 ?
Zn2' O66 2.197(19) . ?
Zn3' O6' 1.90(2) . ?
Zn3' N2 1.943(5) . ?
Zn3' N8 2.205(5) . ?
Zn3' N12 1.983(5) . ?
Zn4 O9 1.916(11) . ?
Zn4 N3 2.196(5) . ?
Zn4 N7 1.891(4) . ?
Zn4 N13 2.132(4) . ?
Zn4' O12 1.947(11) . ?
S1 C2 1.723(6) . ?
S1 C5 1.728(7) . ?
O1 C1 1.217(7) . ?
O2 C1 1.260(7) . ?
O3 C6 1.258(8) . ?
O4 C6 1.247(8) . ?
C1 C2 1.491(7) . ?
C2 C3 1.357(8) . ?
C3 C4 1.429(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.492(8) . ?
S2 C8 1.732(8) . ?
S2 C11 1.731(8) . ?
O5 C7 1.225(8) . ?
O6 C7 1.247(8) . ?
O7 C12 1.272(8) . ?
O8 C12 1.259(9) . ?
C7 C8 1.521(9) . ?
C8 C9 1.368(9) . ?
C9 C10 1.428(9) . ?
C10 C11 1.358(8) . ?
C11 C12 1.500(8) . ?
S1' C2' 1.767(6) . ?
S1' C5' 1.714(7) . ?
O1' C1' 1.238(7) . ?
O2' C1' 1.256(7) . ?
O3' C6' 1.250(8) . ?
O4' C6' 1.247(8) . ?
C1' C2' 1.466(7) . ?
C2' C3' 1.343(7) . ?
C3' C4' 1.412(8) . ?
C4' C5' 1.361(8) . ?
C5' C6' 1.472(8) . ?
S2' C8' 1.712(8) . ?
S2' C11' 1.714(8) . ?
O5' C7' 1.238(9) . ?
O6' C7' 1.257(8) . ?
O7' C12' 1.276(8) . ?
O8' C12' 1.258(8) . ?
C7' C8' 1.501(8) . ?
C8' C9' 1.363(9) . ?
C9' C10' 1.428(9) . ?
C10' C11' 1.377(8) . ?
C11' C12' 1.499(8) . ?
S3 C14 1.732(7) . ?
S3 C17 1.713(6) . ?
O9 C13 1.240(9) . ?
O10 C13 1.239(6) . ?
O11 C18 1.236(6) . ?
O12 C18 1.249(8) . ?
C13 C14 1.487(7) . ?
C14 C15 1.358(8) . ?
C15 C16 1.428(7) . ?
C16 C17 1.370(7) . ?
C17 C18 1.496(7) . ?
O13 C34 1.171(3) . ?
N1 C19 1.352(6) . ?
N1 C20 1.368(7) . ?
N2 C19 1.343(7) . ?
N2 C21 1.354(6) . ?
N3 C21 1.353(6) . ?
N3 C22 1.340(5) . ?
N4 C22 1.318(6) . ?
N4 C23 1.418(7) . ?
N5 C23 1.327(6) . ?
N6 C24 1.337(6) . ?
N6 C25 1.382(6) . ?
N7 C24 1.328(7) . ?
N7 C26 1.363(5) . ?
N8 C26 1.352(6) . ?
N8 C27 1.339(5) . ?
N9 C27 1.325(6) . ?
N9 C28 1.340(6) . ?
N10 C28 1.338(6) . ?
N11 C29 1.324(5) . ?
N11 C30 1.395(6) . ?
N12 C29 1.350(6) . ?
N12 C31 1.365(5) . ?
N13 C31 1.359(6) . ?
N13 C32 1.348(5) . ?
N14 C32 1.322(5) . ?
N14 C33 1.346(6) . ?
N15 C33 1.339(5) . ?
C20 C21 1.398(7) . ?
C20 C23 1.374(7) . ?
C25 C26 1.383(7) . ?
C25 C28 1.405(5) . ?
C30 C31 1.377(5) . ?
C30 C33 1.415(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
O1 Zn1 N6 96.09(19) . 1_545 ?
O7 Zn1 O1 119.9(2) 7_566 . ?
O7 Zn1 N6 113.80(18) 7_566 1_545 ?
N1 Zn1 O1 98.3(2) 6_566 . ?
N1 Zn1 O7 124.0(2) 6_566 7_566 ?
N1 Zn1 N6 99.54(19) 6_566 1_545 ?
O3 Zn2 O4 60.5(3) . . ?
O3 Zn2 C6 30.4(2) . . ?
O3 Zn2 N11 95.0(3) . 6_576 ?
O4 Zn2 C6 30.1(2) . . ?
O4 Zn2 N11 84.3(4) . 6_576 ?
O13 Zn2 O3 158.6(4) . . ?
O13 Zn2 O4 98.2(4) . . ?
O13 Zn2 C6 128.3(4) . . ?
O13 Zn2 N11 83.30(19) . 6_576 ?
O13 Zn2 O67 89.7(4) . . ?
N4 Zn2 O3 99.0(4) . . ?
N4 Zn2 O4 157.7(4) . . ?
N4 Zn2 C6 128.8(4) . . ?
N4 Zn2 O13 102.3(3) . . ?
N4 Zn2 N11 89.4(3) . 6_576 ?
N4 Zn2 O67 101.1(4) . . ?
N11 Zn2 C6 89.3(2) 6_576 . ?
O67 Zn2 O3 88.2(4) . . ?
O67 Zn2 O4 87.7(5) . . ?
O67 Zn2 C6 87.9(4) . . ?
O67 Zn2 N11 168.5(5) . 6_576 ?
O6 Zn3 N2 101.8(3) . . ?
N8 Zn3 O6 93.3(6) . . ?
N8 Zn3 N2 114.0(2) . . ?
N8 Zn3 N12 119.3(2) . . ?
N12 Zn3 O6 107.2(4) . . ?
N12 Zn3 N2 116.3(2) . . ?
N6 Zn1' O2' 114.1(2) 1_545 . ?
N6 Zn1' O7' 106.33(19) 1_545 7_566 ?
N6 Zn1' N1 96.85(19) 1_545 6_566 ?
O3' Zn2' C6' 29.5(2) . . ?
O4' Zn2' O3' 59.0(4) . . ?
O4' Zn2' C6' 29.5(2) . . ?
O13 Zn2' O3' 154.5(4) . . ?
O13 Zn2' O4' 95.7(4) . . ?
O13 Zn2' C6' 125.1(4) . . ?
O13 Zn2' N4 101.8(3) . . ?
O13 Zn2' O66 88.8(3) . . ?
N4 Zn2' O3' 101.7(3) . . ?
N4 Zn2' O4' 155.9(4) . . ?
N4 Zn2' C6' 129.9(3) . . ?
N4 Zn2' O66 77.8(4) . . ?
N11 Zn2' O3' 91.8(4) 6_576 . ?
N11 Zn2' O4' 98.9(4) 6_576 . ?
N11 Zn2' C6' 96.1(2) 6_576 . ?
N11 Zn2' O13 95.8(2) 6_576 . ?
N11 Zn2' N4 95.7(3) 6_576 . ?
N11 Zn2' O66 172.8(4) 6_576 . ?
O66 Zn2' O3' 86.4(4) . . ?
O66 Zn2' O4' 86.2(5) . . ?
O66 Zn2' C6' 85.8(4) . . ?
O6' Zn3' N2 113.4(3) . . ?
O6' Zn3' N8 99.6(6) . . ?
O6' Zn3' N12 115.7(4) . . ?
N2 Zn3' N8 102.6(2) . . ?
N2 Zn3' N12 118.4(2) . . ?
N12 Zn3' N8 103.32(18) . . ?
O9 Zn4 N3 99.9(2) . . ?
O9 Zn4 N13 105.1(2) . . ?
N7 Zn4 O9 124.0(3) . . ?
N7 Zn4 N3 113.8(2) . . ?
N7 Zn4 N13 108.2(2) . . ?
N13 Zn4 N3 103.87(15) . . ?
C2 S1 C5 91.7(3) . . ?
C1 O1 Zn1 107.2(5) . . ?
C6 O3 Zn2 89.6(7) . . ?
C6 O4 Zn2 89.0(11) . . ?
O1 C1 O2 124.8(7) . . ?
O1 C1 C2 117.5(6) . . ?
O2 C1 C2 117.7(6) . . ?
C1 C2 S1 120.8(5) . . ?
C3 C2 S1 111.9(5) . . ?
C3 C2 C1 127.3(6) . . ?
C2 C3 C4 112.5(6) . . ?
C5 C4 C3 112.6(6) . . ?
C4 C5 S1 111.2(5) . . ?
C4 C5 C6 129.5(7) . . ?
C6 C5 S1 119.0(6) . . ?
O3 C6 Zn2 60.0(7) . . ?
O3 C6 C5 115.6(10) . . ?
O4 C6 Zn2 60.9(12) . . ?
O4 C6 O3 120.8(12) . . ?
O4 C6 C5 123.6(14) . . ?
C5 C6 Zn2 175.5(7) . . ?
C11 S2 C8 93.3(5) . . ?
C7 O6 Zn3 131.5(17) . . ?
C12 O7 Zn1 110.8(6) . 7_566 ?
O5 C7 O6 131.3(15) . . ?
O5 C7 C8 106.8(14) . . ?
O6 C7 C8 122.0(14) . . ?
C7 C8 S2 111.3(8) . . ?
C9 C8 S2 108.8(8) . . ?
C9 C8 C7 139.9(9) . . ?
C8 C9 C10 114.8(11) . . ?
C11 C10 C9 112.2(10) . . ?
C10 C11 S2 110.7(8) . . ?
C10 C11 C12 134.5(9) . . ?
C12 C11 S2 114.2(6) . . ?
O7 C12 C11 114.1(7) . . ?
O8 C12 O7 123.7(11) . . ?
O8 C12 C11 122.2(11) . . ?
C5' S1' C2' 90.6(3) . . ?
C1' O2' Zn1' 124.5(5) . . ?
C6' O3' Zn2' 87.8(7) . . ?
C6' O4' Zn2' 89.7(11) . . ?
O1' C1' O2' 123.9(6) . . ?
O1' C1' C2' 119.4(5) . . ?
O2' C1' C2' 116.5(6) . . ?
C1' C2' S1' 116.7(4) . . ?
C3' C2' S1' 109.3(5) . . ?
C3' C2' C1' 133.9(6) . . ?
C2' C3' C4' 116.0(6) . . ?
C5' C4' C3' 110.2(6) . . ?
C4' C5' S1' 113.6(5) . . ?
C4' C5' C6' 124.8(7) . . ?
C6' C5' S1' 121.1(6) . . ?
O3' C6' Zn2' 62.7(7) . . ?
O3' C6' C5' 121.5(10) . . ?
O4' C6' Zn2' 60.8(11) . . ?
O4' C6' O3' 123.5(12) . . ?
O4' C6' C5' 115.0(15) . . ?
C5' C6' Zn2' 175.9(7) . . ?
C8' S2' C11' 92.0(5) . . ?
C7' O6' Zn3' 132.5(17) . . ?
O5' C7' O6' 122.0(14) . . ?
O5' C7' C8' 134.2(14) . . ?
O6' C7' C8' 103.8(14) . . ?
C7' C8' S2' 123.6(8) . . ?
C9' C8' S2' 113.2(8) . . ?
C9' C8' C7' 123.2(9) . . ?
C8' C9' C10' 110.4(10) . . ?
C11' C10' C9' 114.0(10) . . ?
C10' C11' S2' 110.4(8) . . ?
C10' C11' C12' 128.8(9) . . ?
C12' C11' S2' 120.8(7) . . ?
O7' C12' C11' 115.9(8) . . ?
O8' C12' O7' 130.7(12) . . ?
O8' C12' C11' 113.4(12) . . ?
C17 S3 C14 92.1(2) . . ?
C13 O9 Zn4 138.0(8) . . ?
C18 O12 Zn4' 112.1(7) . . ?
O9 C13 C14 116.2(7) . . ?
O10 C13 O9 125.7(7) . . ?
O10 C13 C14 118.2(5) . . ?
C13 C14 S3 118.8(5) . . ?
C15 C14 S3 111.3(4) . . ?
C15 C14 C13 129.9(6) . . ?
C14 C15 C16 112.5(5) . . ?
C17 C16 C15 112.8(6) . . ?
C16 C17 S3 111.2(5) . . ?
C16 C17 C18 130.0(6) . . ?
C18 C17 S3 118.6(5) . . ?
O11 C18 O12 124.2(7) . . ?
O11 C18 C17 116.9(6) . . ?
O12 C18 C17 118.9(7) . . ?
C34 O13 Zn2 126.0(3) . . ?
C34 O13 Zn2' 135.6(3) . . ?
O13 C34 O13 141.6(7) 2_656 . ?
Zn1 N1 Zn1' 17.16(7) 6_565 6_565 ?
C19 N1 Zn1 120.0(4) . 6_565 ?
C19 N1 Zn1' 118.9(4) . 6_565 ?
C19 N1 C20 102.1(4) . . ?
C20 N1 Zn1 136.7(4) . 6_565 ?
C20 N1 Zn1' 129.8(4) . 6_565 ?
C19 N2 Zn3 125.7(3) . . ?
C19 N2 Zn3' 115.4(3) . . ?
C19 N2 C21 105.3(4) . . ?
C21 N2 Zn3 129.0(3) . . ?
C21 N2 Zn3' 138.8(3) . . ?
C21 N3 Zn4 131.6(3) . . ?
C22 N3 Zn4 114.7(3) . . ?
C22 N3 C21 111.6(4) . . ?
C22 N4 Zn2 118.7(3) . . ?
C22 N4 Zn2' 112.1(3) . . ?
C22 N4 C23 120.7(4) . . ?
C23 N4 Zn2 119.6(3) . . ?
C23 N4 Zn2' 127.0(3) . . ?
C24 N6 Zn1 120.7(3) . 1_565 ?
C24 N6 Zn1' 116.1(3) . 1_565 ?
C24 N6 C25 103.3(4) . . ?
C25 N6 Zn1 135.9(3) . 1_565 ?
C25 N6 Zn1' 136.9(3) . 1_565 ?
C24 N7 Zn4 114.7(3) . . ?
C24 N7 C26 103.7(4) . . ?
C26 N7 Zn4 141.6(4) . . ?
C26 N8 Zn3 124.3(3) . . ?
C26 N8 Zn3' 131.8(3) . . ?
C27 N8 Zn3 122.2(4) . . ?
C27 N8 Zn3' 114.7(3) . . ?
C27 N8 C26 113.5(4) . . ?
C27 N9 C28 119.2(4) . . ?
C29 N11 Zn2 118.7(3) . 6_575 ?
C29 N11 Zn2' 122.2(4) . 6_575 ?
C29 N11 C30 103.2(3) . . ?
C30 N11 Zn2 138.1(3) . 6_575 ?
C30 N11 Zn2' 134.6(3) . 6_575 ?
C29 N12 Zn3 125.0(3) . . ?
C29 N12 Zn3' 114.7(3) . . ?
C29 N12 C31 103.9(3) . . ?
C31 N12 Zn3 131.1(3) . . ?
C31 N12 Zn3' 141.1(3) . . ?
C31 N13 Zn4 132.1(3) . . ?
C32 N13 Zn4 115.2(3) . . ?
C32 N13 C31 112.6(3) . . ?
C32 N14 C33 118.9(4) . . ?
N2 C19 N1 115.1(5) . . ?
N1 C20 C21 110.6(4) . . ?
N1 C20 C23 130.9(5) . . ?
C23 C20 C21 118.5(5) . . ?
N2 C21 C20 106.9(4) . . ?
N3 C21 N2 126.7(4) . . ?
N3 C21 C20 126.4(4) . . ?
N4 C22 N3 127.3(5) . . ?
N5 C23 N4 120.2(5) . . ?
N5 C23 C20 124.6(5) . . ?
C20 C23 N4 115.1(4) . . ?
N7 C24 N6 115.8(4) . . ?
N6 C25 C26 108.0(4) . . ?
N6 C25 C28 133.9(5) . . ?
C26 C25 C28 118.1(5) . . ?
N7 C26 C25 109.2(4) . . ?
N8 C26 N7 127.2(4) . . ?
N8 C26 C25 123.6(3) . . ?
N9 C27 N8 127.4(5) . . ?
N9 C28 C25 118.2(5) . . ?
N10 C28 N9 117.1(4) . . ?
N10 C28 C25 124.7(5) . . ?
N11 C29 N12 115.5(4) . . ?
N11 C30 C33 133.9(4) . . ?
C31 C30 N11 108.7(3) . . ?
C31 C30 C33 117.4(4) . . ?
N12 C31 C30 108.7(4) . . ?
N13 C31 N12 126.7(3) . . ?
N13 C31 C30 124.6(4) . . ?
N14 C32 N13 127.8(4) . . ?
N14 C33 C30 118.4(4) . . ?
N15 C33 N14 118.1(4) . . ?
N15 C33 C30 123.5(5) . . ?

_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 -0.959 1779.9 482.2 ?
2 0.500 0.500 -0.187 1779.9 482.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ZnTDCA-2
_database_code_depnum_ccdc_archive 'CCDC 2225751'
loop_
_audit_author_name
_audit_author_address
'Li-Li Xu'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C224 H120 N80 O104 S24 Zn32)'
_chemical_formula_sum            'C28 H15 N10 O13 S3 Zn4'
_chemical_formula_weight         1057.16
_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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   34.1984(7)
_cell_length_b                   34.1984(7)
_cell_length_c                   13.3670(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15633.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9640
_cell_measurement_theta_min      3.5340
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19118
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.741
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2838
_reflns_number_total             4261
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.065
_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)+(0.1072P)²+29.5009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-Zn1
 2 with sigma of 0.02
 C1-C2 = C4-C5
 1.5 with sigma of 0.005
 N1-C7 \\sim C7-N2 \\sim N2-C8 \\sim C8-C11 \\sim C11-N1
 with sigma of 0.01
 N1-N2 \\sim C7-C8 \\sim N2-C11 \\sim C8-N1 \\sim C11-C7
 with sigma of 0.01
 C8-N3 \\sim N3-C9 \\sim C9-N4 \\sim N4-C10 \\sim C10-C11
 with sigma of 0.01
 C8-C9 \\sim N3-N4 \\sim C9-C10 \\sim N4-C11 \\sim C10-C8 \\sim C11-N3
 with sigma of 0.01
 N5-N4 \\sim N5-C11
 with sigma of 0.01
3. Restrained planarity
 N1, N2, N3, N4, N5, C7, C8, C9, C10, C11
 with sigma of 0.01
4. Rigid bond restraints
 C11, C10, N4, C9, N3, N1, N2, C8, N5, C7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O2, O1, C1, C3, C2, S1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C7: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim C1 \\sim C2 \\sim C3: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(S1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.025 and sigma
for terminal atoms of 0.05
Uanis(C1) = Uanis(O2)
6. Others
 Fixed Sof: O1W(0.25) H1W(0.25) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N5(0.5)
 H5A(0.5) H5B(0.5) C7(0.5) H7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) C11(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9)
7.b Tetrahedral OH refined with riding coordinates:
 O1W(H1W)
7.c X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_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 0.18738(2) 0.81262(2) 0.38312(5) 0.1001(4) Uani 1 2 d DS T P . .
Zn2 Zn 0.15345(2) 0.65345(2) 0.250000 0.0836(3) Uani 1 2 d S T P . .
S1 S 0.19435(9) 0.80565(9) 0.000000 0.1468(13) Uani 1 4 d S TU P . .
S2 S 0.14860(10) 0.500000 0.1914(2) 0.1365(9) Uani 1 2 d S T P . .
O1 O 0.1642(2) 0.8358(2) 0.2618(4) 0.180(3) Uani 1 2 d S TU P A .
O2 O 0.2061(2) 0.7939(2) 0.2097(5) 0.180(2) Uani 1 2 d S TU P A .
O3 O 0.16952(13) 0.60258(12) 0.3038(3) 0.1168(12) Uani 1 1 d . . . . .
O4 O 0.14159(17) 0.58700(15) 0.1654(4) 0.1470(17) Uani 1 1 d . . . . .
O1W O 0.1645(8) 0.8362(6) 0.5072(18) 0.099(4) Uani 0.25 1 d D . . A -1
H1W H 0.139997 0.835644 0.503596 0.148 Uiso 0.25 1 calc R . . A -1
C1 C 0.1801(4) 0.8199(4) 0.1962(7) 0.180(2) Uani 1 2 d DS TU P . .
C2 C 0.1701(3) 0.8299(3) 0.0902(6) 0.149(2) Uani 1 2 d DS TU P A .
C3 C 0.1460(3) 0.8540(3) 0.0551(7) 0.163(3) Uani 1 2 d S TU P . .
H3 H 0.129760 0.870240 0.094807 0.196 Uiso 1 2 calc RS T P A .
C4 C 0.1576(2) 0.57702(18) 0.2443(6) 0.122(2) Uani 1 1 d D . . . .
C5 C 0.1632(2) 0.53458(19) 0.2709(5) 0.127(2) Uani 1 1 d D . . . .
C6 C 0.1800(3) 0.5206(2) 0.3533(6) 0.152(3) Uani 1 1 d . . . . .
H6 H 0.190518 0.536286 0.405344 0.182 Uiso 1 1 calc R . . . .
N1 N 0.1715(2) 0.6973(2) 0.3541(4) 0.082(3) Uani 0.5 1 d D U . A -1
N2 N 0.18120(18) 0.7582(2) 0.3967(7) 0.076(2) Uani 0.5 1 d D U . A -1
N3 N 0.17821(17) 0.7500(2) 0.5764(5) 0.073(2) Uani 0.5 1 d D U . A -1
N4 N 0.1669(2) 0.6844(2) 0.6283(4) 0.076(2) Uani 0.5 1 d D U . A -1
N5 N 0.15941(18) 0.6327(2) 0.5071(10) 0.133(3) Uani 0.5 1 d D U . A -1
H5A H 0.156093 0.615423 0.555066 0.159 Uiso 0.5 1 calc R . . A -1
H5B H 0.158765 0.625317 0.444099 0.159 Uiso 0.5 1 calc R . . A -1
C7 C 0.1778(3) 0.7335(3) 0.3188(5) 0.086(3) Uani 0.5 1 d D U . A -1
H7 H 0.179639 0.740488 0.250223 0.103 Uiso 0.5 1 calc R . . A -1
C8 C 0.17695(9) 0.73716(17) 0.4799(4) 0.068(2) Uani 0.5 1 d D U . A -1
C9 C 0.1731(3) 0.7230(2) 0.6503(5) 0.072(2) Uani 0.5 1 d D U . A -1
H9 H 0.173797 0.731100 0.718253 0.087 Uiso 0.5 1 calc R . . A -1
C10 C 0.16574(14) 0.6721(2) 0.5311(4) 0.081(2) Uani 0.5 1 d D U . A -1
C11 C 0.17092(11) 0.69952(18) 0.4557(4) 0.0823(19) Uani 0.5 1 d D U . A -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 O1 1.970(7) . ?
Zn1 O2 2.488(8) . ?
Zn1 O1W 2.003(19) . ?
Zn1 N2 1.882(7) . ?
Zn2 O3 1.961(4) 15_455 ?
Zn2 O3 1.961(4) . ?
Zn2 N1 2.136(8) . ?
S1 C2 1.683(11) 18 ?
S1 C2 1.683(11) . ?
S2 C5 1.667(7) 21_565 ?
S2 C5 1.667(7) . ?
O1 C1 1.166(17) . ?
O2 C1 1.269(17) . ?
O3 C4 1.250(7) . ?
O4 C4 1.237(8) . ?
C1 C2 1.497(5) . ?
C2 C3 1.254(14) . ?
C3 C3 1.472(18) 18 ?
C4 C5 1.507(5) . ?
C5 C6 1.330(10) . ?
C6 C6 1.407(15) 21_565 ?
N1 C7 1.342(7) . ?
N1 C11 1.360(6) . ?
N2 C7 1.346(7) . ?
N2 C8 1.333(6) . ?
N3 C8 1.363(7) . ?
N3 C9 1.364(6) . ?
N4 C9 1.369(6) . ?
N4 C10 1.366(6) . ?
N5 C10 1.402(11) . ?
C8 C11 1.343(6) . ?
C10 C11 1.387(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
O1 Zn1 O2 55.9(4) . . ?
O1 Zn1 O1W 111.3(6) . . ?
O1W Zn1 O2 167.2(5) . . ?
N2 Zn1 O1 115.6(3) . . ?
N2 Zn1 O2 82.2(3) . . ?
N2 Zn1 O1W 105.9(7) . . ?
O3 Zn2 O3 129.2(3) . 15_455 ?
O3 Zn2 N1 107.4(3) 15_455 . ?
O3 Zn2 N1 107.6(2) . . ?
C2 S1 C2 91.5(7) . 18 ?
C5 S2 C5 90.4(5) 21_565 . ?
C1 O1 Zn1 104.2(9) . . ?
C1 O2 Zn1 76.9(6) . . ?
C4 O3 Zn2 107.2(4) . . ?
O1 C1 O2 123.0(9) . . ?
O1 C1 C2 119.9(14) . . ?
O2 C1 C2 117.1(13) . . ?
C1 C2 S1 116.8(10) . . ?
C3 C2 S1 112.2(7) . . ?
C3 C2 C1 130.9(12) . . ?
C2 C3 C3 112.0(6) . 18 ?
O3 C4 C5 118.8(7) . . ?
O4 C4 O3 119.6(6) . . ?
O4 C4 C5 121.6(6) . . ?
C4 C5 S2 119.6(5) . . ?
C6 C5 S2 113.7(5) . . ?
C6 C5 C4 126.7(7) . . ?
C5 C6 C6 111.1(4) . 21_565 ?
C7 N1 Zn2 117.7(4) . . ?
C7 N1 C11 107.5(4) . . ?
C11 N1 Zn2 133.3(5) . . ?
C7 N2 Zn1 123.8(5) . . ?
C8 N2 Zn1 128.8(6) . . ?
C8 N2 C7 107.3(4) . . ?
C8 N3 C9 117.6(5) . . ?
C10 N4 C9 120.3(5) . . ?
N1 C7 N2 108.8(4) . . ?
N2 C8 N3 127.8(5) . . ?
N2 C8 C11 109.4(3) . . ?
C11 C8 N3 122.8(4) . . ?
N3 C9 N4 121.2(5) . . ?
N4 C10 N5 121.1(6) . . ?
N4 C10 C11 118.8(4) . . ?
C11 C10 N5 120.1(5) . . ?
N1 C11 C10 133.6(5) . . ?
C8 C11 N1 107.0(3) . . ?
C8 C11 C10 119.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5B O3 0.88 2.06 2.927(13) 167.0 . yes

_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 -0.830 0.521 -0.368 9573.1 2838.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
