# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_alpha
_database_code_depnum_ccdc_archive 'CCDC 2372920'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;


# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.128 0.369 0.536 1450 359 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N2 O8 S4 Zn2'
_chemical_formula_weight         871.55

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.5951(10)
_cell_length_b                   12.6532(10)
_cell_length_c                   18.3323(15)
_cell_angle_alpha                90.665(4)
_cell_angle_beta                 95.424(4)
_cell_angle_gamma                96.155(4)
_cell_volume                     2891.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9303
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      65.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.663
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5072
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43824
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         72.669
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             11102
_reflns_number_gt                9565
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1295P)²+12.8312P] 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         11102
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.82082(4) 0.81779(4) 0.69193(3) 0.01461(16) Uani 1 1 d . . . . .
Zn2 Zn -0.15525(4) 0.82278(4) 0.85376(3) 0.01535(17) Uani 1 1 d . . . . .
S1 S 0.44065(10) 0.81387(14) 0.68117(7) 0.0392(3) Uani 1 1 d . . . . .
S2 S 0.19551(10) 0.83004(15) 0.68605(7) 0.0424(4) Uani 1 1 d . . . . .
S3 S 0.81062(19) 0.43885(12) 0.68196(8) 0.0594(5) Uani 1 1 d . . . . .
S4 S 0.81361(19) 0.19141(11) 0.68382(8) 0.0571(5) Uani 1 1 d . . . . .
O1 O 0.6832(3) 0.8072(3) 0.8280(2) 0.0362(9) Uani 1 1 d . . . . .
O2 O 0.6626(3) 0.8050(4) 0.7060(2) 0.0395(9) Uani 1 1 d . . . . .
O3 O 0.0041(3) 0.8353(3) 0.8402(2) 0.0348(8) Uani 1 1 d . . . . .
O4 O -0.0169(3) 0.8304(4) 0.7182(2) 0.0431(10) Uani 1 1 d . . . . .
O5 O 0.8410(3) 0.6631(3) 0.8316(2) 0.0350(8) Uani 1 1 d . . . . .
O6 O 0.8179(4) 0.6590(3) 0.7088(2) 0.0404(9) Uani 1 1 d . . . . .
O7 O 0.8473(3) -0.0179(3) 0.83615(19) 0.0336(8) Uani 1 1 d . . . . .
O8 O 0.8253(4) -0.0232(3) 0.7137(2) 0.0398(9) Uani 1 1 d . . . . .
N1 N 0.8202(3) 0.8219(3) 0.5808(2) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.8443(3) 0.8242(3) -0.0350(2) 0.0241(8) Uani 1 1 d . . . . .
C1 C 0.6273(4) 0.8050(4) 0.7685(3) 0.0293(11) Uani 1 1 d . . . . .
C2 C 0.5102(4) 0.8019(5) 0.7672(3) 0.0301(11) Uani 1 1 d . . . . .
C3 C 0.4452(4) 0.8005(5) 0.8246(3) 0.0305(11) Uani 1 1 d . . . . .
C4 C 0.3357(4) 0.8087(5) 0.7964(3) 0.0330(11) Uani 1 1 d . . . . .
C5 C 0.3241(4) 0.8174(5) 0.7213(3) 0.0365(12) Uani 1 1 d . . . . .
C6 C 0.2359(4) 0.8134(5) 0.8282(3) 0.0336(11) Uani 1 1 d . . . . .
C7 C 0.1549(4) 0.8240(5) 0.7744(3) 0.0334(12) Uani 1 1 d . . . . .
C8 C 0.0384(4) 0.8297(4) 0.7783(3) 0.0282(10) Uani 1 1 d . . . . .
C9 C 0.4825(5) 0.7883(7) 0.9034(3) 0.0492(17) Uani 1 1 d . . . . .
H9A H 0.5585 0.7840 0.9087 0.074 Uiso 1 1 d R U . . .
H9B H 0.4667 0.8491 0.9306 0.074 Uiso 1 1 d R U . . .
H9C H 0.4461 0.7250 0.9217 0.074 Uiso 1 1 d R U . . .
C10 C 0.2241(4) 0.8020(6) 0.9080(3) 0.0451(15) Uani 1 1 d . . . . .
H10A H 0.1511 0.8073 0.9171 0.068 Uiso 1 1 d R U . . .
H10B H 0.2440 0.7339 0.9232 0.068 Uiso 1 1 d R U . . .
H10C H 0.2702 0.8572 0.9351 0.068 Uiso 1 1 d R U . . .
C11 C 0.8287(4) 0.6163(4) 0.7706(3) 0.0271(10) Uani 1 1 d . . . . .
C12 C 0.8294(4) 0.4994(4) 0.7692(3) 0.0313(11) Uani 1 1 d . . . . .
C13 C 0.8442(5) 0.4299(4) 0.8251(3) 0.0379(12) Uani 1 1 d . . . . .
C14 C 0.8382(5) 0.3224(4) 0.7958(3) 0.0326(11) Uani 1 1 d . . . . .
C15 C 0.8203(5) 0.3168(4) 0.7214(3) 0.0410(14) Uani 1 1 d . . . . .
C16 C 0.8445(5) 0.2179(4) 0.8260(3) 0.0333(11) Uani 1 1 d . . . . .
C17 C 0.8327(4) 0.1408(4) 0.7724(3) 0.0304(11) Uani 1 1 d . . . . .
C18 C 0.8347(4) 0.0251(4) 0.7745(3) 0.0265(10) Uani 1 1 d . . . . .
C19 C 0.8670(10) 0.4590(5) 0.9013(4) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.8674 0.5344 0.9081 0.130 Uiso 1 1 d R U . . .
H19B H 0.8122 0.4228 0.9277 0.130 Uiso 1 1 d R U . . .
H19C H 0.9356 0.4382 0.9193 0.130 Uiso 1 1 d R U . . .
C20 C 0.8609(8) 0.1996(6) 0.9053(4) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.8631 0.1250 0.9133 0.104 Uiso 1 1 d R U . . .
H20B H 0.9271 0.2381 0.9256 0.104 Uiso 1 1 d R U . . .
H20C H 0.8023 0.2237 0.9285 0.104 Uiso 1 1 d R U . . .
C21 C 0.8392(7) 0.9118(6) 0.5454(3) 0.0572(19) Uani 1 1 d . . . . .
H21A H 0.8514 0.9766 0.5731 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8422(8) 0.9162(6) 0.4712(4) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.8586 0.9826 0.4489 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8218(6) 0.8262(5) 0.4293(3) 0.0494(16) Uani 1 1 d . . . . .
C24 C 0.7896(9) 0.7329(8) 0.4655(4) 0.085(3) Uani 1 1 d . . . . .
H24A H 0.7654 0.6695 0.4378 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7928(8) 0.7324(6) 0.5386(4) 0.074(3) Uani 1 1 d . . . . .
H25A H 0.7752 0.6671 0.5619 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8237(7) 0.8254(6) 0.3487(3) 0.0532(18) Uani 1 1 d . . . . .
C27 C 0.7438(8) 0.7604(8) 0.3027(4) 0.081(3) Uani 1 1 d . . . . .
H27A H 0.6881 0.7180 0.3236 0.098 Uiso 1 1 calc R U . . .
C28 C 0.7479(9) 0.7598(10) 0.2282(4) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.6956 0.7160 0.1974 0.115 Uiso 1 1 calc R U . . .
C29 C 0.8315(6) 0.8255(6) 0.1965(3) 0.0518(18) Uani 1 1 d . . . . .
C30 C 0.8971(6) 0.8973(6) 0.2400(3) 0.0501(16) Uani 1 1 d . . . . .
H30A H 0.9462 0.9467 0.2182 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8945(5) 0.9005(6) 0.3160(3) 0.0479(16) Uani 1 1 d . . . . .
H31A H 0.9398 0.9526 0.3453 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8709(5) 0.9112(5) 0.0053(3) 0.0393(13) Uani 1 1 d . . . . .
H32A H 0.8938 0.9749 -0.0183 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8674(6) 0.9144(5) 0.0787(3) 0.0419(14) Uani 1 1 d . . . . .
H33A H 0.8872 0.9799 0.1047 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8362(6) 0.8257(5) 0.1163(3) 0.0446(15) Uani 1 1 d . . . . .
C35 C 0.8032(9) 0.7329(6) 0.0733(4) 0.081(3) Uani 1 1 d . . . . .
H35A H 0.7775 0.6690 0.0956 0.097 Uiso 1 1 calc R U . . .
C36 C 0.8085(8) 0.7359(5) -0.0019(3) 0.067(2) Uani 1 1 d . . . . .
H36A H 0.7860 0.6732 -0.0307 0.080 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 O2 2.023(3) . ?
Zn1 O6 2.033(4) . ?
Zn1 N1 2.037(4) . ?
Zn1 O8 2.040(4) 1_565 ?
Zn1 O4 2.045(3) 1_655 ?
Zn1 Zn2 2.9527(8) 1_655 ?
Zn2 O1 2.032(3) 1_455 ?
Zn2 O3 2.035(3) . ?
Zn2 N2 2.040(4) 1_456 ?
Zn2 O7 2.043(3) 1_465 ?
Zn2 O5 2.050(4) 1_455 ?
Zn2 Zn1 2.9528(8) 1_455 ?
S1 C5 1.707(5) . ?
S1 C2 1.747(5) . ?
S2 C5 1.710(5) . ?
S2 C7 1.745(5) . ?
S3 C15 1.724(5) . ?
S3 C12 1.749(6) . ?
S4 C15 1.713(6) . ?
S4 C17 1.758(5) . ?
O1 C1 1.241(6) . ?
O1 Zn2 2.032(3) 1_655 ?
O2 C1 1.266(7) . ?
O3 C8 1.256(6) . ?
O4 C8 1.246(6) . ?
O4 Zn1 2.045(3) 1_455 ?
O5 C11 1.249(6) . ?
O5 Zn2 2.050(4) 1_655 ?
O6 C11 1.263(6) . ?
O7 C18 1.264(6) . ?
O7 Zn2 2.043(3) 1_645 ?
O8 C18 1.256(6) . ?
O8 Zn1 2.040(4) 1_545 ?
N1 C21 1.327(8) . ?
N1 C25 1.359(8) . ?
N2 C32 1.313(7) . ?
N2 C36 1.334(7) . ?
N2 Zn2 2.040(4) 1_654 ?
C1 C2 1.469(6) . ?
C2 C3 1.391(7) . ?
C3 C4 1.441(7) . ?
C3 C9 1.492(8) . ?
C4 C5 1.378(7) . ?
C4 C6 1.441(7) . ?
C6 C7 1.368(7) . ?
C6 C10 1.492(8) . ?
C7 C8 1.486(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.480(7) . ?
C12 C13 1.371(7) . ?
C13 C19 1.435(10) . ?
C13 C14 1.448(7) . ?
C14 C15 1.362(8) . ?
C14 C16 1.447(7) . ?
C16 C17 1.363(7) . ?
C16 C20 1.473(9) . ?
C17 C18 1.467(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9599 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9601 . ?
C21 C22 1.366(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.352(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.402(11) . ?
C23 C26 1.480(8) . ?
C24 C25 1.337(11) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.411(9) . ?
C26 C27 1.431(11) . ?
C27 C28 1.372(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.442(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.357(9) . ?
C29 C34 1.476(7) . ?
C30 C31 1.397(8) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.350(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.366(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.409(9) . ?
C35 C36 1.388(9) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O6 88.41(18) . . ?
O2 Zn1 N1 102.56(16) . . ?
O6 Zn1 N1 100.98(17) . . ?
O2 Zn1 O8 87.71(18) . 1_565 ?
O6 Zn1 O8 160.04(16) . 1_565 ?
N1 Zn1 O8 98.97(16) . 1_565 ?
O2 Zn1 O4 159.11(16) . 1_655 ?
O6 Zn1 O4 87.98(19) . 1_655 ?
N1 Zn1 O4 98.33(17) . 1_655 ?
O8 Zn1 O4 88.69(19) 1_565 1_655 ?
O2 Zn1 Zn2 82.97(11) . 1_655 ?
O6 Zn1 Zn2 81.24(12) . 1_655 ?
N1 Zn1 Zn2 174.04(12) . 1_655 ?
O8 Zn1 Zn2 78.85(11) 1_565 1_655 ?
O4 Zn1 Zn2 76.15(11) 1_655 1_655 ?
O1 Zn2 O3 159.65(15) 1_455 . ?
O1 Zn2 N2 97.67(16) 1_455 1_456 ?
O3 Zn2 N2 102.66(16) . 1_456 ?
O1 Zn2 O7 88.89(17) 1_455 1_465 ?
O3 Zn2 O7 88.64(17) . 1_465 ?
N2 Zn2 O7 99.31(15) 1_456 1_465 ?
O1 Zn2 O5 87.93(17) 1_455 1_455 ?
O3 Zn2 O5 87.36(17) . 1_455 ?
N2 Zn2 O5 101.16(16) 1_456 1_455 ?
O7 Zn2 O5 159.52(15) 1_465 1_455 ?
O1 Zn2 Zn1 76.37(11) 1_455 1_455 ?
O3 Zn2 Zn1 83.30(11) . 1_455 ?
N2 Zn2 Zn1 174.04(12) 1_456 1_455 ?
O7 Zn2 Zn1 80.89(10) 1_465 1_455 ?
O5 Zn2 Zn1 78.70(10) 1_455 1_455 ?
C5 S1 C2 90.1(2) . . ?
C5 S2 C7 89.6(2) . . ?
C15 S3 C12 89.7(3) . . ?
C15 S4 C17 89.4(2) . . ?
C1 O1 Zn2 132.1(3) . 1_655 ?
C1 O2 Zn1 123.2(3) . . ?
C8 O3 Zn2 122.5(3) . . ?
C8 O4 Zn1 131.7(3) . 1_455 ?
C11 O5 Zn2 128.2(3) . 1_655 ?
C11 O6 Zn1 125.4(4) . . ?
C18 O7 Zn2 126.0(3) . 1_645 ?
C18 O8 Zn1 129.0(3) . 1_545 ?
C21 N1 C25 116.3(5) . . ?
C21 N1 Zn1 122.5(4) . . ?
C25 N1 Zn1 121.1(4) . . ?
C32 N2 C36 118.1(5) . . ?
C32 N2 Zn2 122.4(3) . 1_654 ?
C36 N2 Zn2 119.3(4) . 1_654 ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 119.7(5) . . ?
O2 C1 C2 115.0(4) . . ?
C3 C2 C1 130.3(5) . . ?
C3 C2 S1 113.5(4) . . ?
C1 C2 S1 115.9(4) . . ?
C2 C3 C4 110.0(4) . . ?
C2 C3 C9 125.1(4) . . ?
C4 C3 C9 124.9(4) . . ?
C5 C4 C3 112.4(5) . . ?
C5 C4 C6 112.3(5) . . ?
C3 C4 C6 135.3(5) . . ?
C4 C5 S1 114.0(4) . . ?
C4 C5 S2 113.7(4) . . ?
S1 C5 S2 132.3(3) . . ?
C7 C6 C4 110.1(5) . . ?
C7 C6 C10 126.0(5) . . ?
C4 C6 C10 123.8(5) . . ?
C6 C7 C8 131.2(5) . . ?
C6 C7 S2 114.3(4) . . ?
C8 C7 S2 114.6(4) . . ?
O3 C8 O4 125.7(5) . . ?
O3 C8 C7 118.6(4) . . ?
O4 C8 C7 115.7(4) . . ?
C3 C9 H9A 109.7 . . ?
C3 C9 H9B 108.7 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 110.0 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.9 . . ?
C6 C10 H10B 109.1 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 126.4(5) . . ?
O5 C11 C12 117.8(4) . . ?
O6 C11 C12 115.8(5) . . ?
C13 C12 C11 130.7(5) . . ?
C13 C12 S3 114.0(4) . . ?
C11 C12 S3 115.3(4) . . ?
C12 C13 C19 125.4(5) . . ?
C12 C13 C14 109.9(5) . . ?
C19 C13 C14 124.6(5) . . ?
C15 C14 C13 113.0(5) . . ?
C15 C14 C16 111.1(5) . . ?
C13 C14 C16 135.9(5) . . ?
C14 C15 S4 114.9(4) . . ?
C14 C15 S3 113.4(4) . . ?
S4 C15 S3 131.7(3) . . ?
C17 C16 C14 111.7(5) . . ?
C17 C16 C20 125.3(5) . . ?
C14 C16 C20 123.0(5) . . ?
C16 C17 C18 132.6(5) . . ?
C16 C17 S4 112.9(4) . . ?
C18 C17 S4 114.5(4) . . ?
O7 C18 O8 125.1(4) . . ?
O7 C18 C17 118.6(4) . . ?
O8 C18 C17 116.3(4) . . ?
C13 C19 H19A 110.2 . . ?
C13 C19 H19B 108.3 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.8 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.4 . . ?
C16 C20 H20B 110.0 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.0 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 123.5(7) . . ?
N1 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 116.4(6) . . ?
C22 C23 C26 122.9(6) . . ?
C24 C23 C26 120.4(6) . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 N1 122.5(7) . . ?
C24 C25 H25A 118.7 . . ?
N1 C25 H25A 118.7 . . ?
C31 C26 C27 118.8(6) . . ?
C31 C26 C23 119.8(6) . . ?
C27 C26 C23 120.7(6) . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 120.0(8) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 119.0(6) . . ?
C30 C29 C34 120.0(6) . . ?
C28 C29 C34 120.4(6) . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C30 C31 C26 119.2(6) . . ?
C30 C31 H31A 120.4 . . ?
C26 C31 H31A 120.4 . . ?
N2 C32 C33 123.2(5) . . ?
N2 C32 H32A 118.4 . . ?
C33 C32 H32A 118.4 . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 115.7(5) . . ?
C33 C34 C29 123.5(6) . . ?
C35 C34 C29 120.8(5) . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
N2 C36 C35 122.0(6) . . ?
N2 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?

_refine_diff_density_max         1.328
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_Bz@alpha
_database_code_depnum_ccdc_archive 'CCDC 2372922'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

# start Validation Reply Form: one Alert B issue

_vrf_PLAT910_Bz@alpha            
;
PROBLEM: Missing of FCF Reflection(s) Below Theta(Min). 19 Note

RESPONSE: This alert may be caused by several diffraction data
 sheltered by the beam stop.
;
# end Validation Reply Form 

_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            'C57 H45 N2 O8 S4 Zn2'
_chemical_formula_weight         1144.93

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.623(3)
_cell_length_b                   12.679(3)
_cell_length_c                   18.392(4)
_cell_angle_alpha                90.40(3)
_cell_angle_beta                 98.91(3)
_cell_angle_gamma                95.74(3)
_cell_volume                     2892.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1511
_cell_measurement_theta_min      7.54
_cell_measurement_theta_max      54.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1178
_exptl_transmission_factor_min   0.59
_exptl_transmission_factor_max   1.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28481
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13196
_reflns_number_gt                9393
_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       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1034P)²+0.6536P] 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         13196
_refine_ls_number_parameters     749
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.070
_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 0.12644(3) 0.68552(3) 0.61434(2) 0.02587(11) Uani 1 1 d . . . . .
Zn2 Zn 0.16389(3) 0.69099(3) 0.77706(2) 0.02642(11) Uani 1 1 d . . . . .
S1 S 0.13014(11) 0.30822(8) 0.60470(5) 0.0505(3) Uani 1 1 d . . . . .
S2 S 0.12792(12) 0.06100(8) 0.60613(6) 0.0549(3) Uani 1 1 d . . . . .
S3 S 0.55066(8) 0.70216(10) 0.79195(6) 0.0487(3) Uani 1 1 d . . . . .
S4 S 0.79491(7) 0.68931(9) 0.78378(5) 0.0435(2) Uani 1 1 d . . . . .
N1 N 0.1314(2) 0.6871(2) 0.50429(15) 0.0342(6) Uani 1 1 d . . . . .
N2 N 0.1692(3) 0.6889(3) -0.11055(16) 0.0373(7) Uani 1 1 d . . . . .
O1 O 0.1290(2) 0.5275(2) 0.63265(15) 0.0446(6) Uani 1 1 d . . . . .
O2 O 0.1543(3) 0.5309(2) 0.75560(15) 0.0460(7) Uani 1 1 d . . . . .
O3 O 0.1288(2) -0.1561(2) 0.63629(15) 0.0469(7) Uani 1 1 d . . . . .
O4 O 0.1627(3) -0.1502(2) 0.75922(16) 0.0477(7) Uani 1 1 d . . . . .
O5 O 0.2910(2) 0.6994(3) 0.64732(17) 0.0509(7) Uani 1 1 d . . . . .
O6 O 0.3228(2) 0.7012(3) 0.76989(16) 0.0489(7) Uani 1 1 d . . . . .
O7 O 0.9671(2) 0.6706(2) 0.62639(16) 0.0472(7) Uani 1 1 d . . . . .
O8 O 1.0002(2) 0.6798(3) 0.74899(17) 0.0500(7) Uani 1 1 d . . . . .
C1 C 0.1409(3) 0.4838(3) 0.6940(2) 0.0348(8) Uani 1 1 d . . . . .
C2 C 0.1401(3) 0.3669(3) 0.6925(2) 0.0382(8) Uani 1 1 d . . . . .
C3 C 0.1450(4) 0.2955(3) 0.7476(2) 0.0461(10) Uani 1 1 d . . . . .
C4 C 0.1399(4) 0.1880(3) 0.7188(2) 0.0439(9) Uani 1 1 d . . . . .
C5 C 0.1306(4) 0.1856(3) 0.6430(2) 0.0457(9) Uani 1 1 d . . . . .
C6 C 0.1428(4) 0.0835(3) 0.7494(2) 0.0484(10) Uani 1 1 d . . . . .
C7 C 0.1388(3) 0.0087(3) 0.6946(2) 0.0419(9) Uani 1 1 d . . . . .
C8 C 0.1438(3) -0.1086(3) 0.6977(2) 0.0380(8) Uani 1 1 d . . . . .
C9 C 0.1543(5) 0.3222(4) 0.8257(3) 0.0728(16) Uani 1 1 d . . . . .
H9A H 0.155822 0.258788 0.853879 0.109 Uiso 1 1 d R U . . .
H9B H 0.220002 0.367359 0.840318 0.109 Uiso 1 1 d R U . . .
H9C H 0.094172 0.358729 0.834279 0.109 Uiso 1 1 d R U . . .
C10 C 0.1447(6) 0.0604(4) 0.8275(3) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.146413 -0.014556 0.833935 0.129 Uiso 1 1 d R U . . .
H10B H 0.207733 0.097565 0.855865 0.129 Uiso 1 1 d R U . . .
H10C H 0.081413 0.082315 0.843685 0.129 Uiso 1 1 d R U . . .
C11 C 0.3510(3) 0.6974(3) 0.7070(2) 0.0381(8) Uani 1 1 d . . . . .
C12 C 0.4682(3) 0.6910(3) 0.7065(2) 0.0399(9) Uani 1 1 d . . . . .
C13 C 0.5221(3) 0.6755(4) 0.6482(2) 0.0447(9) Uani 1 1 d . . . . .
C14 C 0.6360(3) 0.6734(3) 0.6747(2) 0.0397(9) Uani 1 1 d . . . . .
C15 C 0.6609(3) 0.6872(3) 0.7502(2) 0.0404(9) Uani 1 1 d . . . . .
C16 C 0.7319(3) 0.6642(3) 0.6411(2) 0.0383(8) Uani 1 1 d . . . . .
C17 C 0.8211(3) 0.6719(3) 0.6938(2) 0.0364(8) Uani 1 1 d . . . . .
C18 C 0.9380(3) 0.6742(3) 0.6885(2) 0.0360(8) Uani 1 1 d . . . . .
C19 C 0.4716(4) 0.6602(6) 0.5700(3) 0.0770(18) Uani 1 1 d . . . . .
H19A H 0.526308 0.651166 0.540244 0.116 Uiso 1 1 d R U . . .
H19B H 0.420358 0.598346 0.564964 0.116 Uiso 1 1 d R U . . .
H19C H 0.435488 0.721156 0.554124 0.116 Uiso 1 1 d R U . . .
C20 C 0.7312(3) 0.6497(4) 0.5610(2) 0.0555(12) Uani 1 1 d . . . . .
H20A H 0.803213 0.645156 0.551272 0.083 Uiso 1 1 d R U . . .
H20B H 0.686821 0.585844 0.543683 0.083 Uiso 1 1 d R U . . .
H20C H 0.702431 0.709275 0.536022 0.083 Uiso 1 1 d R U . . .
C21 C 0.1465(5) 0.7775(3) 0.4692(2) 0.0585(13) Uani 1 1 d . . . . .
H21 H 0.152047 0.840976 0.495815 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1542(5) 0.7817(4) 0.3949(2) 0.0694(16) Uani 1 1 d . . . . .
H22 H 0.164893 0.846712 0.372661 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1458(4) 0.6877(3) 0.3539(2) 0.0487(10) Uani 1 1 d . . . . .
C24 C 0.1321(4) 0.5949(3) 0.3907(2) 0.0451(9) Uani 1 1 d . . . . .
H24 H 0.127838 0.530187 0.365749 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1246(3) 0.5972(3) 0.4651(2) 0.0399(8) Uani 1 1 d . . . . .
H25 H 0.114285 0.533205 0.488671 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1517(4) 0.6883(3) 0.2734(2) 0.0527(12) Uani 1 1 d D . . . .
C27A C 0.1167(12) 0.5960(7) 0.2300(5) 0.047(3) Uani 0.446(16) 1 d D . P A 1
H27A H 0.088239 0.535274 0.251131 0.057 Uiso 0.446(16) 1 calc R U P A 1
C28A C 0.1246(12) 0.5958(7) 0.1552(5) 0.049(3) Uani 0.446(16) 1 d D . P A 1
H28A H 0.102846 0.534078 0.126972 0.059 Uiso 0.446(16) 1 calc R U P A 1
C30A C 0.1944(17) 0.7784(10) 0.1650(6) 0.081(5) Uani 0.446(16) 1 d D U P A 1
H30A H 0.216206 0.841372 0.143460 0.098 Uiso 0.446(16) 1 calc R U P A 1
C31A C 0.1918(17) 0.7765(9) 0.2400(6) 0.070(4) Uani 0.446(16) 1 d D U P A 1
H31A H 0.217991 0.837059 0.268625 0.084 Uiso 0.446(16) 1 calc R U P A 1
C27B C 0.1834(12) 0.6016(7) 0.2389(5) 0.065(3) Uani 0.554(16) 1 d D U P A 2
H27B H 0.200705 0.542605 0.266273 0.078 Uiso 0.554(16) 1 calc R U P A 2
C28B C 0.1897(13) 0.6014(8) 0.1648(5) 0.071(3) Uani 0.554(16) 1 d D U P A 2
H28B H 0.211149 0.542224 0.143107 0.085 Uiso 0.554(16) 1 calc R U P A 2
C30B C 0.1388(10) 0.7773(7) 0.1573(4) 0.046(3) Uani 0.554(16) 1 d D . P A 2
H30B H 0.124595 0.837367 0.130281 0.056 Uiso 0.554(16) 1 calc R U P A 2
C31B C 0.1338(9) 0.7779(6) 0.2324(4) 0.041(2) Uani 0.554(16) 1 d D . P A 2
H31B H 0.118229 0.838928 0.255257 0.049 Uiso 0.554(16) 1 calc R U P A 2
C29 C 0.1649(4) 0.6873(3) 0.1219(2) 0.0530(11) Uani 1 1 d D . . . .
C32 C 0.2061(4) 0.7736(4) -0.0678(2) 0.0609(13) Uani 1 1 d . . . . .
H32 H 0.232298 0.834688 -0.089647 0.073 Uiso 1 1 calc R U . . .
C33 C 0.2075(5) 0.7757(4) 0.0072(2) 0.0659(15) Uani 1 1 d . . . . .
H33 H 0.234352 0.837195 0.034607 0.079 Uiso 1 1 calc R U . . .
C34 C 0.1696(4) 0.6878(4) 0.0415(2) 0.0473(10) Uani 1 1 d . . . . .
C35 C 0.1334(6) 0.5999(4) -0.0023(3) 0.0787(19) Uani 1 1 d . . . . .
H35 H 0.108391 0.537431 0.018437 0.094 Uiso 1 1 calc R U . . .
C36 C 0.1337(5) 0.6038(4) -0.0777(2) 0.0732(17) Uani 1 1 d . . . . .
H36 H 0.107589 0.543274 -0.106276 0.088 Uiso 1 1 calc R U . . .
C37 C 0.6345(9) 0.9542(9) 0.5895(8) 0.167(5) Uani 1 1 d D . . . .
H37A H 0.568015 0.961313 0.561106 0.201 Uiso 1 1 calc R U . . .
C38 C 0.7222(13) 0.9413(7) 0.5566(6) 0.156(5) Uani 1 1 d D . . . .
H38A H 0.714013 0.939227 0.505436 0.187 Uiso 1 1 calc R U . . .
C39 C 0.8209(11) 0.9313(7) 0.5957(8) 0.151(5) Uani 1 1 d D . . . .
H39A H 0.879584 0.922988 0.572047 0.181 Uiso 1 1 calc R U . . .
C40 C 0.8317(8) 0.9339(6) 0.6709(8) 0.139(4) Uani 1 1 d D . . . .
H40A H 0.898740 0.927466 0.698737 0.166 Uiso 1 1 calc R U . . .
C41 C 0.7446(13) 0.9459(8) 0.7061(5) 0.148(4) Uani 1 1 d D . . . .
H41A H 0.752945 0.946748 0.757267 0.177 Uiso 1 1 calc R U . . .
C42 C 0.6456(11) 0.9565(8) 0.6654(8) 0.163(5) Uani 1 1 d D . . . .
H42A H 0.586638 0.965192 0.688720 0.196 Uiso 1 1 calc R U . . .
C43 C 0.1442(11) 0.0770(10) 1.0641(7) 0.207(6) Uani 1 1 d D U . . .
H43A H 0.116631 0.012227 1.080468 0.248 Uiso 1 1 calc R U . . .
C44 C 0.2535(10) 0.0992(11) 1.0631(6) 0.185(5) Uani 1 1 d D U . . .
H44 H 0.299917 0.047989 1.077551 0.221 Uiso 1 1 calc R U . . .
C45 C 0.2938(9) 0.1956(12) 1.0410(7) 0.163(5) Uani 1 1 d D U . . .
H45 H 0.367078 0.207872 1.038527 0.196 Uiso 1 1 calc R U . . .
C46 C 0.2292(14) 0.2741(10) 1.0224(5) 0.192(6) Uani 1 1 d D . . . .
H46 H 0.257986 0.340913 1.010319 0.231 Uiso 1 1 calc R U . . .
C47 C 0.1199(13) 0.2520(12) 1.0219(7) 0.195(8) Uani 1 1 d D . . . .
H47 H 0.074105 0.304180 1.008962 0.233 Uiso 1 1 calc R U . . .
C48 C 0.0780(8) 0.1527(13) 1.0405(8) 0.178(6) Uani 1 1 d D . . . .
H48 H 0.003711 0.137241 1.036898 0.213 Uiso 1 1 calc R U . . .
C49 C 0.5734(11) 0.3793(11) 0.6546(8) 0.195(7) Uani 0.75 1 d D U P . .
H49 H 0.629971 0.430238 0.649448 0.233 Uiso 0.75 1 calc R U P . .
C50 C 0.5654(10) 0.2822(12) 0.6189(6) 0.161(5) Uani 0.75 1 d D U P . .
H50 H 0.615731 0.268695 0.588975 0.193 Uiso 0.75 1 calc R U P . .
C51 C 0.4836(12) 0.2048(10) 0.6273(7) 0.172(6) Uani 0.75 1 d D U P . .
H51 H 0.476059 0.141276 0.600536 0.207 Uiso 0.75 1 calc R U P . .
C52 C 0.4131(11) 0.2217(12) 0.6755(9) 0.197(7) Uani 0.75 1 d D U P . .
H52 H 0.364264 0.167095 0.687257 0.237 Uiso 0.75 1 calc R U P . .
C53 C 0.4173(11) 0.3226(13) 0.7056(9) 0.183(6) Uani 0.75 1 d D U P . .
H53 H 0.363514 0.337820 0.732192 0.219 Uiso 0.75 1 calc R U P . .
C54 C 0.4978(13) 0.4013(9) 0.6978(8) 0.167(6) Uani 0.75 1 d D . P . .
H54 H 0.501111 0.467264 0.720931 0.200 Uiso 0.75 1 calc R U P . .
C55 C 0.4444(10) 0.5341(12) 0.9400(7) 0.099(4) Uani 0.5 1 d D U P . .
H55 H 0.404317 0.557874 0.897711 0.119 Uiso 0.5 1 calc R U P . .
C56 C 0.5079(13) 0.4598(13) 0.9356(7) 0.134(6) Uani 0.5 1 d D U P . .
H56 H 0.514615 0.431208 0.889999 0.161 Uiso 0.5 1 calc R U P . .
C57 C 0.5622(11) 0.4257(11) 0.9964(10) 0.127(6) Uani 0.5 1 d D U P . .
H57 H 0.606158 0.371711 0.993456 0.153 Uiso 0.5 1 calc R U P . .
C58 C 0.4581(17) 0.009(2) 0.7986(12) 0.278(18) Uani 0.5 1 d D U P . .
H58 H 0.443060 -0.024487 0.752359 0.333 Uiso 0.5 1 calc R U P . .
C59 C 0.4355(12) -0.0427(13) 0.8550(13) 0.127(6) Uani 0.5 1 d D U P . .
H59 H 0.404736 -0.112677 0.849322 0.153 Uiso 0.5 1 calc R U P . .
C60 C 0.4551(16) 0.002(2) 0.9196(12) 0.227(13) Uani 0.5 1 d D U P . .
H60 H 0.438701 -0.035267 0.960439 0.272 Uiso 0.5 1 calc R U P . .
C61 C 0.4986(17) 0.102(2) 0.9274(13) 0.243(15) Uani 0.5 1 d D U P . .
H61 H 0.513447 0.134786 0.973653 0.291 Uiso 0.5 1 calc R U P . .
C62 C 0.5208(16) 0.1538(17) 0.8691(17) 0.186(10) Uani 0.5 1 d D U P . .
H62 H 0.549885 0.224311 0.873613 0.223 Uiso 0.5 1 calc R U P . .
C63 C 0.502(2) 0.106(2) 0.8054(15) 0.39(3) Uani 0.5 1 d D U P . .
H63 H 0.519615 0.141657 0.764198 0.470 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.035(3) . ?
Zn1 O1 2.037(3) . ?
Zn1 O3 2.041(3) 1_565 ?
Zn1 O7 2.048(3) 1_455 ?
Zn1 O5 2.062(3) . ?
Zn1 Zn2 2.9560(8) . ?
Zn2 O6 2.022(3) . ?
Zn2 O8 2.042(3) 1_455 ?
Zn2 O4 2.044(3) 1_565 ?
Zn2 O2 2.054(3) . ?
Zn2 N2 2.058(3) 1_556 ?
S1 C5 1.711(4) . ?
S1 C2 1.754(4) . ?
S2 C5 1.710(4) . ?
S2 C7 1.753(4) . ?
S3 C15 1.715(3) . ?
S3 C12 1.742(4) . ?
S4 C15 1.706(4) . ?
S4 C17 1.754(4) . ?
N1 C21 1.331(5) . ?
N1 C25 1.333(5) . ?
N2 C36 1.313(6) . ?
N2 C32 1.328(5) . ?
O1 C1 1.255(4) . ?
O2 C1 1.257(4) . ?
O3 C8 1.255(5) . ?
O4 C8 1.251(5) . ?
O5 C11 1.235(5) . ?
O6 C11 1.264(5) . ?
O7 C18 1.255(5) . ?
O8 C18 1.255(5) . ?
C1 C2 1.482(5) . ?
C2 C3 1.363(5) . ?
C3 C4 1.450(5) . ?
C3 C9 1.457(6) . ?
C4 C5 1.382(6) . ?
C4 C6 1.445(6) . ?
C6 C7 1.369(5) . ?
C6 C10 1.465(6) . ?
C7 C8 1.496(5) . ?
C9 H9A 0.9602 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C11 C12 1.492(5) . ?
C12 C13 1.379(5) . ?
C13 C14 1.448(5) . ?
C13 C19 1.484(6) . ?
C14 C15 1.381(5) . ?
C14 C16 1.456(5) . ?
C16 C17 1.361(5) . ?
C16 C20 1.483(5) . ?
C17 C18 1.492(5) . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9599 . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9601 . ?
C20 H20C 0.9600 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(6) . ?
C23 C26 1.494(5) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31A 1.369(10) . ?
C26 C31B 1.386(8) . ?
C26 C27B 1.389(8) . ?
C26 C27A 1.405(9) . ?
C27A C28A 1.395(9) . ?
C27A H27A 0.9300 . ?
C28A C29 1.403(9) . ?
C28A H28A 0.9300 . ?
C30A C29 1.382(11) . ?
C30A C31A 1.386(12) . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C27B C28B 1.378(10) . ?
C27B H27B 0.9300 . ?
C28B C29 1.382(9) . ?
C28B H28B 0.9300 . ?
C30B C31B 1.393(8) . ?
C30B C29 1.402(8) . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
C29 C34 1.489(5) . ?
C32 C33 1.377(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(6) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.363(7) . ?
C37 C42 1.382(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.357(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.369(7) . ?
C39 H39A 0.9300 . ?
C40 C41 1.379(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.374(7) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.365(7) . ?
C43 C44 1.383(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.366(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.362(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.378(5) . ?
C49 C54 1.381(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.379(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C57 1.289(11) 2_667 ?
C55 C56 1.306(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.318(11) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.281(15) . ?
C58 C63 1.300(16) . ?
C58 H58 0.9300 . ?
C59 C60 1.292(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.324(15) . ?
C60 H60 0.9300 . ?
C61 C62 1.314(15) . ?
C61 H61 0.9300 . ?
C62 C63 1.292(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?

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
N1 Zn1 O1 100.14(12) . . ?
N1 Zn1 O3 100.45(12) . 1_565 ?
O1 Zn1 O3 159.27(12) . 1_565 ?
N1 Zn1 O7 106.87(13) . 1_455 ?
O1 Zn1 O7 88.69(12) . 1_455 ?
O3 Zn1 O7 87.61(12) 1_565 1_455 ?
N1 Zn1 O5 96.17(12) . . ?
O1 Zn1 O5 86.84(13) . . ?
O3 Zn1 O5 88.63(13) 1_565 . ?
O7 Zn1 O5 156.96(12) 1_455 . ?
N1 Zn1 Zn2 169.18(9) . . ?
O1 Zn1 Zn2 80.62(9) . . ?
O3 Zn1 Zn2 78.71(9) 1_565 . ?
O7 Zn1 Zn2 83.92(9) 1_455 . ?
O5 Zn1 Zn2 73.06(9) . . ?
O6 Zn2 O8 161.84(12) . 1_455 ?
O6 Zn2 O4 90.36(13) . 1_565 ?
O8 Zn2 O4 86.81(13) 1_455 1_565 ?
O6 Zn2 O2 89.00(13) . . ?
O8 Zn2 O2 87.57(13) 1_455 . ?
O4 Zn2 O2 159.92(12) 1_565 . ?
O6 Zn2 N2 100.80(13) . 1_556 ?
O8 Zn2 N2 97.35(13) 1_455 1_556 ?
O4 Zn2 N2 100.52(13) 1_565 1_556 ?
O2 Zn2 N2 99.31(12) . 1_556 ?
O6 Zn2 Zn1 86.36(9) . . ?
O8 Zn2 Zn1 75.49(9) 1_455 . ?
O4 Zn2 Zn1 80.89(9) 1_565 . ?
O2 Zn2 Zn1 79.04(8) . . ?
N2 Zn2 Zn1 172.67(9) 1_556 . ?
C5 S1 C2 90.02(19) . . ?
C5 S2 C7 89.92(19) . . ?
C15 S3 C12 90.06(18) . . ?
C15 S4 C17 89.46(18) . . ?
C21 N1 C25 117.3(3) . . ?
C21 N1 Zn1 121.5(3) . . ?
C25 N1 Zn1 121.1(2) . . ?
C36 N2 C32 116.6(3) . . ?
C36 N2 Zn2 121.4(3) . 1_554 ?
C32 N2 Zn2 122.0(3) . 1_554 ?
C1 O1 Zn1 126.8(2) . . ?
C1 O2 Zn2 128.0(3) . . ?
C8 O3 Zn1 128.6(3) . 1_545 ?
C8 O4 Zn2 125.6(3) . 1_545 ?
C11 O5 Zn1 135.0(3) . . ?
C11 O6 Zn2 118.8(3) . . ?
C18 O7 Zn1 121.8(3) . 1_655 ?
C18 O8 Zn2 133.4(2) . 1_655 ?
O1 C1 O2 125.6(3) . . ?
O1 C1 C2 116.3(3) . . ?
O2 C1 C2 118.1(3) . . ?
C3 C2 C1 131.4(3) . . ?
C3 C2 S1 113.4(3) . . ?
C1 C2 S1 115.3(3) . . ?
C2 C3 C4 111.3(4) . . ?
C2 C3 C9 125.0(4) . . ?
C4 C3 C9 123.7(4) . . ?
C5 C4 C6 112.3(4) . . ?
C5 C4 C3 111.5(4) . . ?
C6 C4 C3 136.2(4) . . ?
C4 C5 S2 113.5(3) . . ?
C4 C5 S1 113.8(3) . . ?
S2 C5 S1 132.5(2) . . ?
C7 C6 C4 110.4(4) . . ?
C7 C6 C10 124.9(4) . . ?
C4 C6 C10 124.7(4) . . ?
C6 C7 C8 131.2(4) . . ?
C6 C7 S2 113.8(3) . . ?
C8 C7 S2 115.0(3) . . ?
O4 C8 O3 126.1(4) . . ?
O4 C8 C7 118.7(3) . . ?
O3 C8 C7 115.2(4) . . ?
C3 C9 H9A 109.9 . . ?
C3 C9 H9B 108.6 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.9 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.0 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.9 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 126.1(3) . . ?
O5 C11 C12 118.2(3) . . ?
O6 C11 C12 115.6(3) . . ?
C13 C12 C11 129.7(4) . . ?
C13 C12 S3 114.2(3) . . ?
C11 C12 S3 116.1(3) . . ?
C12 C13 C14 109.8(3) . . ?
C12 C13 C19 125.6(4) . . ?
C14 C13 C19 124.6(3) . . ?
C15 C14 C13 112.5(3) . . ?
C15 C14 C16 111.7(3) . . ?
C13 C14 C16 135.7(4) . . ?
C14 C15 S4 114.2(3) . . ?
C14 C15 S3 113.4(3) . . ?
S4 C15 S3 132.4(2) . . ?
C17 C16 C14 110.1(3) . . ?
C17 C16 C20 125.6(3) . . ?
C14 C16 C20 124.3(3) . . ?
C16 C17 C18 131.6(3) . . ?
C16 C17 S4 114.5(3) . . ?
C18 C17 S4 113.8(3) . . ?
O7 C18 O8 125.3(3) . . ?
O7 C18 C17 119.6(3) . . ?
O8 C18 C17 115.2(3) . . ?
C13 C19 H19A 109.4 . . ?
C13 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 110.1 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 108.8 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 123.2(4) . . ?
N1 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 C26 121.7(4) . . ?
C22 C23 C26 121.3(4) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N1 C25 C24 122.9(4) . . ?
N1 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C31B C26 C27B 118.1(5) . . ?
C31A C26 C27A 118.3(6) . . ?
C31A C26 C23 121.9(6) . . ?
C31B C26 C23 121.1(4) . . ?
C27B C26 C23 120.6(5) . . ?
C27A C26 C23 119.8(5) . . ?
C28A C27A C26 119.8(7) . . ?
C28A C27A H27A 120.1 . . ?
C26 C27A H27A 120.1 . . ?
C27A C28A C29 121.0(7) . . ?
C27A C28A H28A 119.5 . . ?
C29 C28A H28A 119.5 . . ?
C29 C30A C31A 120.5(9) . . ?
C29 C30A H30A 119.7 . . ?
C31A C30A H30A 119.7 . . ?
C26 C31A C30A 122.0(9) . . ?
C26 C31A H31A 119.0 . . ?
C30A C31A H31A 119.0 . . ?
C28B C27B C26 121.2(7) . . ?
C28B C27B H27B 119.4 . . ?
C26 C27B H27B 119.4 . . ?
C27B C28B C29 121.4(7) . . ?
C27B C28B H28B 119.3 . . ?
C29 C28B H28B 119.3 . . ?
C31B C30B C29 120.9(6) . . ?
C31B C30B H30B 119.5 . . ?
C29 C30B H30B 119.5 . . ?
C26 C31B C30B 120.5(6) . . ?
C26 C31B H31B 119.7 . . ?
C30B C31B H31B 119.7 . . ?
C28B C29 C30B 117.5(5) . . ?
C30A C29 C28A 118.1(7) . . ?
C28B C29 C34 122.1(5) . . ?
C30A C29 C34 121.0(6) . . ?
C30B C29 C34 120.3(4) . . ?
C28A C29 C34 120.8(5) . . ?
N2 C32 C33 123.4(4) . . ?
N2 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 116.4(4) . . ?
C33 C34 C29 122.3(4) . . ?
C35 C34 C29 121.2(4) . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N2 C36 C35 123.2(4) . . ?
N2 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C42 119.2(8) . . ?
C38 C37 H37A 120.4 . . ?
C42 C37 H37A 120.4 . . ?
C39 C38 C37 122.4(9) . . ?
C39 C38 H38A 118.8 . . ?
C37 C38 H38A 118.8 . . ?
C38 C39 C40 118.2(9) . . ?
C38 C39 H39A 120.9 . . ?
C40 C39 H39A 120.9 . . ?
C39 C40 C41 121.0(8) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 119.8(8) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C37 119.3(8) . . ?
C41 C42 H42A 120.3 . . ?
C37 C42 H42A 120.3 . . ?
C48 C43 C44 118.3(9) . . ?
C48 C43 H43A 120.9 . . ?
C44 C43 H43A 120.9 . . ?
C45 C44 C43 120.5(9) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 121.5(9) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 118.3(9) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C46 C47 C48 120.4(9) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.8(9) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C54 120.3(9) . . ?
C50 C49 H49 119.9 . . ?
C54 C49 H49 119.9 . . ?
C49 C50 C51 120.7(9) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.9(9) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 117.8(9) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 H52 121.1 . . ?
C54 C53 C52 122.7(9) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C49 118.0(9) . . ?
C53 C54 H54 121.0 . . ?
C49 C54 H54 121.0 . . ?
C57 C55 C56 119.5(8) 2_667 . ?
C57 C55 H55 120.3 2_667 . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 119.2(8) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C55 C57 C56 121.3(8) 2_667 . ?
C55 C57 H57 119.4 2_667 . ?
C56 C57 H57 119.4 . . ?
C59 C58 C63 120.8(12) . . ?
C59 C58 H58 119.6 . . ?
C63 C58 H58 119.6 . . ?
C58 C59 C60 120.4(12) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 119.6(12) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 119.5(12) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C63 C62 C61 119.4(12) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C58 120.3(12) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -0.6(6) . . . . ?
Zn1 O1 C1 C2 -179.8(2) . . . . ?
Zn2 O2 C1 O1 -1.2(6) . . . . ?
Zn2 O2 C1 C2 178.1(2) . . . . ?
O1 C1 C2 C3 -176.0(4) . . . . ?
O2 C1 C2 C3 4.7(7) . . . . ?
O1 C1 C2 S1 3.4(5) . . . . ?
O2 C1 C2 S1 -175.9(3) . . . . ?
C5 S1 C2 C3 0.9(4) . . . . ?
C5 S1 C2 C1 -178.7(3) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
S1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C9 -0.9(8) . . . . ?
S1 C2 C3 C9 179.6(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C9 C3 C4 C5 179.6(5) . . . . ?
C2 C3 C4 C6 179.0(5) . . . . ?
C9 C3 C4 C6 -1.0(9) . . . . ?
C6 C4 C5 S2 -1.3(5) . . . . ?
C3 C4 C5 S2 178.3(3) . . . . ?
C6 C4 C5 S1 -178.5(3) . . . . ?
C3 C4 C5 S1 1.1(5) . . . . ?
C7 S2 C5 C4 0.3(4) . . . . ?
C7 S2 C5 S1 176.8(4) . . . . ?
C2 S1 C5 C4 -1.1(4) . . . . ?
C2 S1 C5 S2 -177.6(4) . . . . ?
C5 C4 C6 C7 1.8(6) . . . . ?
C3 C4 C6 C7 -177.6(5) . . . . ?
C5 C4 C6 C10 -175.5(5) . . . . ?
C3 C4 C6 C10 5.1(9) . . . . ?
C4 C6 C7 C8 177.4(4) . . . . ?
C10 C6 C7 C8 -5.4(9) . . . . ?
C4 C6 C7 S2 -1.6(5) . . . . ?
C10 C6 C7 S2 175.7(5) . . . . ?
C5 S2 C7 C6 0.7(4) . . . . ?
C5 S2 C7 C8 -178.3(3) . . . . ?
Zn2 O4 C8 O3 -4.6(6) 1_545 . . . ?
Zn2 O4 C8 C7 175.9(3) 1_545 . . . ?
Zn1 O3 C8 O4 1.4(6) 1_545 . . . ?
Zn1 O3 C8 C7 -179.1(3) 1_545 . . . ?
C6 C7 C8 O4 -6.1(7) . . . . ?
S2 C7 C8 O4 172.8(3) . . . . ?
C6 C7 C8 O3 174.3(5) . . . . ?
S2 C7 C8 O3 -6.8(5) . . . . ?
Zn1 O5 C11 O6 -11.6(7) . . . . ?
Zn1 O5 C11 C12 169.1(3) . . . . ?
Zn2 O6 C11 O5 8.4(6) . . . . ?
Zn2 O6 C11 C12 -172.2(3) . . . . ?
O5 C11 C12 C13 -7.7(7) . . . . ?
O6 C11 C12 C13 172.9(4) . . . . ?
O5 C11 C12 S3 173.7(3) . . . . ?
O6 C11 C12 S3 -5.8(5) . . . . ?
C15 S3 C12 C13 0.5(4) . . . . ?
C15 S3 C12 C11 179.4(3) . . . . ?
C11 C12 C13 C14 -179.1(4) . . . . ?
S3 C12 C13 C14 -0.4(5) . . . . ?
C11 C12 C13 C19 -0.6(8) . . . . ?
S3 C12 C13 C19 178.1(5) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C19 C13 C14 C15 -178.5(5) . . . . ?
C12 C13 C14 C16 -177.1(5) . . . . ?
C19 C13 C14 C16 4.3(9) . . . . ?
C13 C14 C15 S4 -178.1(3) . . . . ?
C16 C14 C15 S4 -0.2(5) . . . . ?
C13 C14 C15 S3 0.4(5) . . . . ?
C16 C14 C15 S3 178.2(3) . . . . ?
C17 S4 C15 C14 0.3(4) . . . . ?
C17 S4 C15 S3 -177.8(4) . . . . ?
C12 S3 C15 C14 -0.5(4) . . . . ?
C12 S3 C15 S4 177.6(4) . . . . ?
C15 C14 C16 C17 0.0(5) . . . . ?
C13 C14 C16 C17 177.2(5) . . . . ?
C15 C14 C16 C20 -179.5(4) . . . . ?
C13 C14 C16 C20 -2.3(8) . . . . ?
C14 C16 C17 C18 -175.7(4) . . . . ?
C20 C16 C17 C18 3.8(7) . . . . ?
C14 C16 C17 S4 0.3(5) . . . . ?
C20 C16 C17 S4 179.8(4) . . . . ?
C15 S4 C17 C16 -0.3(3) . . . . ?
C15 S4 C17 C18 176.4(3) . . . . ?
Zn1 O7 C18 O8 -5.1(6) 1_655 . . . ?
Zn1 O7 C18 C17 175.0(3) 1_655 . . . ?
Zn2 O8 C18 O7 2.7(6) 1_655 . . . ?
Zn2 O8 C18 C17 -177.3(3) 1_655 . . . ?
C16 C17 C18 O7 1.3(7) . . . . ?
S4 C17 C18 O7 -174.7(3) . . . . ?
C16 C17 C18 O8 -178.6(4) . . . . ?
S4 C17 C18 O8 5.4(5) . . . . ?
C25 N1 C21 C22 0.5(8) . . . . ?
Zn1 N1 C21 C22 177.6(5) . . . . ?
N1 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C21 C22 C23 C26 178.9(5) . . . . ?
C22 C23 C24 C25 1.5(7) . . . . ?
C26 C23 C24 C25 -178.6(4) . . . . ?
C21 N1 C25 C24 -0.2(6) . . . . ?
Zn1 N1 C25 C24 -177.3(3) . . . . ?
C23 C24 C25 N1 -0.9(7) . . . . ?
C24 C23 C26 C31A -163.2(12) . . . . ?
C22 C23 C26 C31A 16.7(13) . . . . ?
C24 C23 C26 C31B 160.8(7) . . . . ?
C22 C23 C26 C31B -19.3(9) . . . . ?
C24 C23 C26 C27B -24.1(10) . . . . ?
C22 C23 C26 C27B 155.8(9) . . . . ?
C24 C23 C26 C27A 16.0(10) . . . . ?
C22 C23 C26 C27A -164.1(8) . . . . ?
C31A C26 C27A C28A 0.8(12) . . . . ?
C23 C26 C27A C28A -178.4(7) . . . . ?
C26 C27A C28A C29 -1.5(12) . . . . ?
C27A C26 C31A C30A 3(2) . . . . ?
C23 C26 C31A C30A -178.0(12) . . . . ?
C29 C30A C31A C26 -6(2) . . . . ?
C31B C26 C27B C28B -4.4(11) . . . . ?
C23 C26 C27B C28B -179.7(7) . . . . ?
C26 C27B C28B C29 0.0(13) . . . . ?
C27B C26 C31B C30B 5.2(12) . . . . ?
C23 C26 C31B C30B -179.6(7) . . . . ?
C29 C30B C31B C26 -1.7(14) . . . . ?
C27B C28B C29 C30B 3.5(13) . . . . ?
C27B C28B C29 C34 -179.0(7) . . . . ?
C31A C30A C29 C28A 5(2) . . . . ?
C31A C30A C29 C34 -178.7(12) . . . . ?
C31B C30B C29 C28B -2.6(14) . . . . ?
C31B C30B C29 C34 179.8(7) . . . . ?
C27A C28A C29 C30A -1.3(16) . . . . ?
C27A C28A C29 C34 -177.8(7) . . . . ?
C36 N2 C32 C33 -0.6(8) . . . . ?
Zn2 N2 C32 C33 177.9(4) 1_554 . . . ?
N2 C32 C33 C34 -0.1(9) . . . . ?
C32 C33 C34 C35 1.2(9) . . . . ?
C32 C33 C34 C29 -177.3(5) . . . . ?
C28B C29 C34 C33 -140.8(10) . . . . ?
C30A C29 C34 C33 3.0(14) . . . . ?
C30B C29 C34 C33 36.7(10) . . . . ?
C28A C29 C34 C33 179.4(9) . . . . ?
C28B C29 C34 C35 40.9(11) . . . . ?
C30A C29 C34 C35 -175.3(12) . . . . ?
C30B C29 C34 C35 -141.7(8) . . . . ?
C28A C29 C34 C35 1.1(11) . . . . ?
C33 C34 C35 C36 -1.6(9) . . . . ?
C29 C34 C35 C36 176.9(6) . . . . ?
C32 N2 C36 C35 0.1(9) . . . . ?
Zn2 N2 C36 C35 -178.3(5) 1_554 . . . ?
C34 C35 C36 N2 1.0(11) . . . . ?
C42 C37 C38 C39 -0.5(14) . . . . ?
C37 C38 C39 C40 0.4(13) . . . . ?
C38 C39 C40 C41 0.2(14) . . . . ?
C39 C40 C41 C42 -0.7(15) . . . . ?
C40 C41 C42 C37 0.5(17) . . . . ?
C38 C37 C42 C41 0.0(16) . . . . ?
C48 C43 C44 C45 1.9(15) . . . . ?
C43 C44 C45 C46 2.9(14) . . . . ?
C44 C45 C46 C47 -4.0(17) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C44 C43 C48 C47 -5(2) . . . . ?
C46 C47 C48 C43 4(2) . . . . ?
C54 C49 C50 C51 -1.6(11) . . . . ?
C49 C50 C51 C52 -4.3(11) . . . . ?
C50 C51 C52 C53 10(2) . . . . ?
C51 C52 C53 C54 -9(3) . . . . ?
C52 C53 C54 C49 4(3) . . . . ?
C50 C49 C54 C53 1.9(19) . . . . ?
C57 C55 C56 C57 1.4(18) 2_667 . . . ?
C55 C56 C57 C55 -1.4(18) . . . 2_667 ?
C63 C58 C59 C60 0.5(7) . . . . ?
C58 C59 C60 C61 0.1(7) . . . . ?
C59 C60 C61 C62 0.3(15) . . . . ?
C60 C61 C62 C63 -1(2) . . . . ?
C61 C62 C63 C58 2(2) . . . . ?
C59 C58 C63 C62 -1.7(16) . . . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.100



#End of Crystallographic Information File 

####################################################################### 
# 
# 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_beta
_database_code_depnum_ccdc_archive 'CCDC 2372921'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N2 O8 S4 Zn2'
_chemical_formula_weight         871.55

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

_cell_length_a                   9.4610(7)
_cell_length_b                   22.5537(14)
_cell_length_c                   36.862(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7865.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      70.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.915
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_T_max  0.7377
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49247
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         70.209
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3733
_reflns_number_gt                3324
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0608P)²+8.0375P] 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         3733
_refine_ls_number_parameters     313
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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 0.5000 0.2500 0.59254(2) 0.02969(14) Uani 1 2 d S T P B .
Zn2 Zn 0.5000 0.2500 0.67442(2) 0.02981(14) Uani 1 2 d S T P . .
S1 S 0.72325(11) 0.42197(3) 0.59061(3) 0.0524(3) Uani 0.866(3) 1 d D . P A 1
S2 S 0.78729(11) 0.55813(3) 0.58827(2) 0.0544(3) Uani 0.866(3) 1 d D . P A 1
C3 C 0.7774(3) 0.43088(12) 0.65942(10) 0.0447(7) Uani 0.866(3) 1 d D . P A 1
C6 C 0.8283(3) 0.54735(13) 0.65764(10) 0.0449(7) Uani 0.866(3) 1 d D . P A 1
C9 C 0.8032(5) 0.41567(14) 0.69882(11) 0.0737(12) Uani 0.866(3) 1 d D . P A 1
H9A H 0.7861 0.3742 0.7026 0.111 Uiso 0.866(3) 1 d R U P A 1
H9B H 0.8994 0.4247 0.7050 0.111 Uiso 0.866(3) 1 d R U P A 1
H9C H 0.7407 0.4384 0.7139 0.111 Uiso 0.866(3) 1 d R U P A 1
C10 C 0.8631(5) 0.56092(15) 0.69657(12) 0.0817(14) Uani 0.866(3) 1 d D . P A 1
H10A H 0.8827 0.6025 0.6991 0.123 Uiso 0.866(3) 1 d R U P A 1
H10B H 0.7844 0.5504 0.7117 0.123 Uiso 0.866(3) 1 d R U P A 1
H10C H 0.9447 0.5384 0.7037 0.123 Uiso 0.866(3) 1 d R U P A 1
S1' S 0.7587(7) 0.4224(2) 0.6792(2) 0.0580(18) Uani 0.134(3) 1 d D . P A 2
S2' S 0.8223(7) 0.5584(2) 0.6773(2) 0.0577(18) Uani 0.134(3) 1 d D . P A 2
C3' C 0.7508(16) 0.4297(6) 0.6084(5) 0.063(7) Uani 0.134(3) 1 d D . P A 2
C6' C 0.815(2) 0.5478(6) 0.6063(5) 0.069(7) Uani 0.134(3) 1 d D U P A 2
C9' C 0.739(3) 0.4124(12) 0.5698(6) 0.079(7) Uani 0.134(3) 1 d D U P A 2
H9'A H 0.7012 0.3730 0.5693 0.119 Uiso 0.134(3) 1 d R U P A 2
H9'B H 0.6794 0.4384 0.5561 0.119 Uiso 0.134(3) 1 d R U P A 2
H9'C H 0.8323 0.4123 0.5595 0.119 Uiso 0.134(3) 1 d R U P A 2
C10' C 0.799(3) 0.5629(13) 0.5675(6) 0.085(8) Uani 0.134(3) 1 d D U P A 2
H10D H 0.8269 0.6029 0.5619 0.127 Uiso 0.134(3) 1 d R U P A 2
H10E H 0.8592 0.5357 0.5547 0.127 Uiso 0.134(3) 1 d R U P A 2
H10F H 0.7029 0.5568 0.5603 0.127 Uiso 0.134(3) 1 d R U P A 2
O1 O 0.66347(18) 0.30379(6) 0.60681(4) 0.0467(4) Uani 1 1 d . . . . .
O2 O 0.67086(18) 0.30600(6) 0.66743(4) 0.0453(4) Uani 1 1 d . . . . .
O3 O 0.88010(18) 0.67537(6) 0.59974(4) 0.0478(4) Uani 1 1 d . . . . .
O4 O 0.88410(18) 0.67738(6) 0.66043(4) 0.0467(4) Uani 1 1 d . . . . .
N1 N 0.5000 0.2500 0.53753(7) 0.0381(6) Uani 1 2 d S T P . .
N2 N 0.5000 0.2500 0.22993(7) 0.0356(6) Uani 1 2 d S T P . .
C1 C 0.6897(2) 0.32850(9) 0.63648(6) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.7383(2) 0.39098(9) 0.63417(5) 0.0400(5) Uani 1 1 d D . . . .
C4 C 0.7937(3) 0.48938(10) 0.64499(7) 0.0512(6) Uani 1 1 d D . . . .
C5 C 0.7691(3) 0.48979(10) 0.60853(7) 0.0540(6) Uani 1 1 d D . . . .
C7 C 0.8272(3) 0.58812(9) 0.63091(6) 0.0421(5) Uani 1 1 d D . . . .
C8 C 0.8656(2) 0.65195(9) 0.63039(6) 0.0401(5) Uani 1 1 d . . . . .
C11 C 0.4645(7) 0.2024(2) 0.51913(11) 0.0622(16) Uani 0.570(5) 1 d . U P B 1
H11A H 0.4397 0.1684 0.5319 0.075 Uiso 0.570(5) 1 calc R U P B 1
C12 C 0.4620(7) 0.2006(2) 0.48141(12) 0.0658(17) Uani 0.570(5) 1 d . U P B 1
H12A H 0.4349 0.1660 0.4695 0.079 Uiso 0.570(5) 1 calc R U P B 1
C11' C 0.5910(8) 0.2183(3) 0.51856(14) 0.059(2) Uani 0.430(5) 1 d . . P B 2
H11B H 0.6562 0.1954 0.5313 0.070 Uiso 0.430(5) 1 calc R U P B 2
C12' C 0.5959(8) 0.2167(3) 0.48101(15) 0.062(2) Uani 0.430(5) 1 d . . P B 2
H12B H 0.6629 0.1936 0.4691 0.074 Uiso 0.430(5) 1 calc R U P B 2
C13 C 0.5000 0.2500 0.46158(9) 0.0416(7) Uani 1 2 d S T P . .
C14 C 0.5000 0.2500 0.42138(8) 0.0399(8) Uani 1 2 d S T P B .
C15 C 0.5327(3) 0.19868(11) 0.40242(6) 0.0454(5) Uani 1 1 d . . . . .
H15A H 0.5540 0.1641 0.4150 0.054 Uiso 1 1 calc R U . B .
C16 C 0.5336(3) 0.19876(12) 0.36483(6) 0.0444(5) Uani 1 1 d . . . . .
H16A H 0.5569 0.1643 0.3523 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5000 0.2500 0.34583(8) 0.0376(7) Uani 1 2 d S T P . .
C18 C 0.4118(3) 0.28438(10) 0.24856(6) 0.0470(5) Uani 1 1 d . . . . .
H18A H 0.3499 0.3087 0.2358 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4081(3) 0.28550(11) 0.28593(6) 0.0489(6) Uani 1 1 d . . . . .
H19A H 0.3443 0.3100 0.2979 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5000 0.2500 0.30558(9) 0.0377(7) Uani 1 2 d S T 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 N1 2.028(3) . ?
Zn1 O1 2.0347(15) 6_554 ?
Zn1 O1 2.0348(15) . ?
Zn1 O3 2.0469(14) 15_465 ?
Zn1 O3 2.0469(14) 12_755 ?
Zn1 Zn2 3.0181(5) . ?
Zn2 O4 2.0374(14) 12_755 ?
Zn2 O4 2.0374(14) 15_465 ?
Zn2 N2 2.046(3) 11_566 ?
Zn2 O2 2.0675(15) 6_554 ?
Zn2 O2 2.0675(15) . ?
S1 C5 1.722(2) . ?
S1 C2 1.757(2) . ?
S2 C5 1.721(2) . ?
S2 C7 1.752(2) . ?
C3 C2 1.346(4) . ?
C3 C4 1.431(4) . ?
C3 C9 1.512(5) . ?
C6 C7 1.348(4) . ?
C6 C4 1.426(4) . ?
C6 C10 1.504(5) . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9599 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
S1' C2 1.816(7) . ?
S1' C4 1.997(7) . ?
S2' C7 1.836(8) . ?
S2' C4 1.979(7) . ?
C3' C2 1.296(13) . ?
C3' C5 1.366(14) . ?
C3' C9' 1.478(15) . ?
C6' C7 1.292(14) . ?
C6' C5 1.379(14) . ?
C6' C10' 1.476(15) . ?
C9' H9'A 0.9601 . ?
C9' H9'B 0.9598 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9601 . ?
C10' H10E 0.9599 . ?
C10' H10F 0.9600 . ?
O1 C1 1.252(3) . ?
O2 C1 1.261(3) . ?
O3 C8 1.255(3) . ?
O3 Zn1 2.0470(14) 15_565 ?
O4 C8 1.259(3) . ?
O4 Zn2 2.0373(14) 15_565 ?
N1 C11 1.313(5) 6_554 ?
N1 C11 1.313(5) . ?
N1 C11' 1.320(6) . ?
N1 C11' 1.320(6) 6_554 ?
N2 C18 1.330(3) 6_554 ?
N2 C18 1.330(3) . ?
N2 Zn2 2.046(3) 11_565 ?
C1 C2 1.485(3) . ?
C4 C5 1.364(4) . ?
C7 C8 1.485(3) . ?
C11 C12 1.391(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9300 . ?
C11' C12' 1.385(7) . ?
C11' H11B 0.9300 . ?
C12' C13 1.378(6) . ?
C12' H12B 0.9300 . ?
C13 C12' 1.378(6) 6_554 ?
C13 C12 1.381(5) 6_554 ?
C13 C14 1.482(4) . ?
C14 C15 1.387(3) . ?
C14 C15 1.387(3) 6_554 ?
C15 C16 1.386(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16A 0.9300 . ?
C17 C16 1.388(3) 6_554 ?
C17 C20 1.483(4) . ?
C18 C19 1.378(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.386(3) . ?
C19 H19A 0.9300 . ?
C20 C19 1.386(3) 6_554 ?

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
N1 Zn1 O1 104.99(5) . 6_554 ?
N1 Zn1 O1 104.99(5) . . ?
O1 Zn1 O1 150.02(9) 6_554 . ?
N1 Zn1 O3 97.45(5) . 15_465 ?
O1 Zn1 O3 92.03(6) 6_554 15_465 ?
O1 Zn1 O3 84.12(7) . 15_465 ?
N1 Zn1 O3 97.45(5) . 12_755 ?
O1 Zn1 O3 84.12(7) 6_554 12_755 ?
O1 Zn1 O3 92.03(6) . 12_755 ?
O3 Zn1 O3 165.10(9) 15_465 12_755 ?
N1 Zn1 Zn2 180.0 . . ?
O1 Zn1 Zn2 75.01(5) 6_554 . ?
O1 Zn1 Zn2 75.01(5) . . ?
O3 Zn1 Zn2 82.55(5) 15_465 . ?
O3 Zn1 Zn2 82.55(5) 12_755 . ?
O4 Zn2 O4 150.68(9) 12_755 15_465 ?
O4 Zn2 N2 104.66(5) 12_755 11_566 ?
O4 Zn2 N2 104.66(5) 15_465 11_566 ?
O4 Zn2 O2 84.15(6) 12_755 6_554 ?
O4 Zn2 O2 92.22(6) 15_465 6_554 ?
N2 Zn2 O2 97.15(4) 11_566 6_554 ?
O4 Zn2 O2 92.22(6) 12_755 . ?
O4 Zn2 O2 84.16(6) 15_465 . ?
N2 Zn2 O2 97.15(4) 11_566 . ?
O2 Zn2 O2 165.69(9) 6_554 . ?
O4 Zn2 Zn1 75.34(5) 12_755 . ?
O4 Zn2 Zn1 75.34(5) 15_465 . ?
N2 Zn2 Zn1 180.0 11_566 . ?
O2 Zn2 Zn1 82.85(4) 6_554 . ?
O2 Zn2 Zn1 82.85(4) . . ?
C5 S1 C2 88.99(12) . . ?
C5 S2 C7 88.72(12) . . ?
C2 C3 C4 112.9(3) . . ?
C2 C3 C9 123.8(3) . . ?
C4 C3 C9 123.3(3) . . ?
C7 C6 C4 112.6(3) . . ?
C7 C6 C10 124.1(3) . . ?
C4 C6 C10 123.3(3) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 S1' C4 74.6(3) . . ?
C7 S2' C4 74.4(3) . . ?
C2 C3' C5 132.7(16) . . ?
C2 C3' C9' 121.3(16) . . ?
C5 C3' C9' 105.9(15) . . ?
C7 C6' C5 130.8(16) . . ?
C7 C6' C10' 121.7(16) . . ?
C5 C6' C10' 104.3(14) . . ?
C3' C9' H9'A 107.0 . . ?
C3' C9' H9'B 112.9 . . ?
H9'A C9' H9'B 109.5 . . ?
C3' C9' H9'C 108.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C6' C10' H10D 113.6 . . ?
C6' C10' H10E 105.6 . . ?
H10D C10' H10E 109.5 . . ?
C6' C10' H10F 109.1 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C1 O1 Zn1 129.92(15) . . ?
C1 O2 Zn2 117.95(14) . . ?
C8 O3 Zn1 121.57(14) . 15_565 ?
C8 O4 Zn2 131.56(14) . 15_565 ?
C11 N1 C11 117.8(4) 6_554 . ?
C11' N1 C11' 116.0(5) . 6_554 ?
C11 N1 Zn1 121.1(2) 6_554 . ?
C11 N1 Zn1 121.1(2) . . ?
C11' N1 Zn1 122.0(2) . . ?
C11' N1 Zn1 122.0(2) 6_554 . ?
C18 N2 C18 117.8(3) 6_554 . ?
C18 N2 Zn2 121.08(13) 6_554 11_565 ?
C18 N2 Zn2 121.08(13) . 11_565 ?
O1 C1 O2 125.66(19) . . ?
O1 C1 C2 115.72(19) . . ?
O2 C1 C2 118.50(18) . . ?
C3' C2 C1 135.3(8) . . ?
C3 C2 C1 132.8(2) . . ?
C3 C2 S1 112.8(2) . . ?
C1 C2 S1 113.88(15) . . ?
C3' C2 S1' 113.4(9) . . ?
C1 C2 S1' 110.5(2) . . ?
C5 C4 C6 110.8(2) . . ?
C5 C4 C3 110.8(2) . . ?
C6 C4 C3 138.5(3) . . ?
C5 C4 S2' 127.6(3) . . ?
C5 C4 S1' 126.9(2) . . ?
S2' C4 S1' 103.8(3) . . ?
C4 C5 C3' 91.0(8) . . ?
C4 C5 C6' 90.7(8) . . ?
C3' C5 C6' 168.4(12) . . ?
C4 C5 S2 114.63(17) . . ?
C4 C5 S1 114.51(17) . . ?
S2 C5 S1 130.85(17) . . ?
C6' C7 C8 134.1(9) . . ?
C6 C7 C8 132.0(2) . . ?
C6 C7 S2 113.2(2) . . ?
C8 C7 S2 114.53(16) . . ?
C6' C7 S2' 113.3(8) . . ?
C8 C7 S2' 111.8(2) . . ?
O3 C8 O4 125.79(19) . . ?
O3 C8 C7 116.53(19) . . ?
O4 C8 C7 117.65(19) . . ?
N1 C11 C12 123.1(4) . . ?
N1 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
N1 C11' C12' 124.4(5) . . ?
N1 C11' H11B 117.8 . . ?
C12' C11' H11B 117.8 . . ?
C13 C12' C11' 118.9(5) . . ?
C13 C12' H12B 120.6 . . ?
C11' C12' H12B 120.6 . . ?
C12' C13 C12' 117.4(5) . 6_554 ?
C12 C13 C12 116.1(4) . 6_554 ?
C12' C13 C14 121.3(3) . . ?
C12' C13 C14 121.3(3) 6_554 . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 C14 122.0(2) 6_554 . ?
C15 C14 C15 119.5(3) . 6_554 ?
C15 C14 C13 120.25(14) . . ?
C15 C14 C13 120.25(14) 6_554 . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C16 119.4(3) . 6_554 ?
C16 C17 C20 120.31(14) . . ?
C16 C17 C20 120.31(14) 6_554 . ?
N2 C18 C19 122.8(2) . . ?
N2 C18 H18A 118.6 . . ?
C19 C18 H18A 118.6 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C19 117.0(3) 6_554 . ?
C19 C20 C17 121.51(14) 6_554 . ?
C19 C20 C17 121.51(14) . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069


