# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20191129lr_9_2_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc26w4cm
_database_code_depnum_ccdc_archive 'CCDC 2051870'
loop_
_audit_author_name
_audit_author_address
xiaoyu
;Nanjing university
China
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 N2 O6 S Zn'
_chemical_formula_sum            'C34 H24 N2 O6 S Zn'
_chemical_formula_weight         653.98
_chemical_absolute_configuration ?
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   6.7042(5)
_cell_length_b                   18.5722(13)
_cell_length_c                   23.3487(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2907.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    189.98
_cell_measurement_theta_max      53.977
_cell_measurement_theta_min      2.645
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1641 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.068
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      189.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5015
_reflns_number_total             5321
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.038
_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)+(0.0298P)²+0.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C19(H19), C15(H15), C12(H12), C34(H34), C16(H16), C27(H27), C3(H3),
 C32(H32), C7(H7), C28(H28), C21(H21), C24(H24), C6(H6), C29(H29), C22(H22),
 C33(H33), C17(H17), C20(H20), C4(H4), C10(H10), C13(H13), C25(H25), C9(H9)
;
_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 0.54636(6) 0.45076(2) 0.39203(2) 0.02477(11) Uani 1 1 d . . . . .
S1 S 1.45725(12) 0.67724(3) 0.56866(3) 0.03263(16) Uani 1 1 d . . . . .
O1 O 1.7736(3) 0.56785(10) 0.82687(8) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.7196(3) 0.49070(10) 0.45009(8) 0.0361(5) Uani 1 1 d . . . . .
O2 O 2.0640(3) 0.57817(10) 0.78124(8) 0.0373(5) Uani 1 1 d . . . . .
O4 O 1.6101(3) 0.68905(11) 0.52647(9) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.4160(3) 0.35590(11) 0.41211(9) 0.0271(5) Uani 1 1 d . . . . .
O5 O 0.9203(3) 0.39795(10) 0.46722(10) 0.0439(5) Uani 1 1 d . . . . .
N2 N -1.3817(3) 0.04099(11) 0.12279(9) 0.0268(5) Uani 1 1 d . . . . .
O3 O 1.3407(4) 0.73743(11) 0.58753(10) 0.0477(6) Uani 1 1 d . . . . .
C31 C -1.2122(4) 0.04359(15) 0.15376(11) 0.0291(6) Uani 1 1 d . . . . .
H31 H -1.152598 -0.000635 0.164979 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8798(4) 0.46238(14) 0.46866(11) 0.0278(6) Uani 1 1 d . . . . .
C30 C -1.1193(4) 0.10739(14) 0.17026(11) 0.0270(6) Uani 1 1 d . . . . .
C26 C -0.6535(4) 0.16414(15) 0.25662(12) 0.0310(6) Uani 1 1 d . . . . .
C19 C 0.2417(4) 0.33608(14) 0.38979(12) 0.0293(6) Uani 1 1 d . . . . .
H19 H 0.166817 0.371323 0.369611 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0269(4) 0.51461(13) 0.49418(10) 0.0247(5) Uani 1 1 d . . . . .
C15 C 0.5202(4) 0.30617(14) 0.44214(11) 0.0312(6) Uani 1 1 d . . . . .
H15 H 0.644873 0.319259 0.458422 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9998(4) 0.58840(14) 0.48717(11) 0.0294(6) Uani 1 1 d . . . . .
H12 H 0.889354 0.605597 0.465648 0.035 Uiso 1 1 calc R U . . .
C1 C 1.8794(5) 0.57891(14) 0.78205(12) 0.0303(6) Uani 1 1 d . . . . .
C34 C -1.4631(4) 0.10380(13) 0.10683(12) 0.0316(6) Uani 1 1 d . . . . .
H34 H -1.580720 0.103020 0.084149 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4500(5) 0.23690(14) 0.44975(11) 0.0347(6) Uani 1 1 d . . . . .
H16 H 0.524193 0.203343 0.471863 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1619(4) 0.26686(14) 0.39412(12) 0.0281(6) Uani 1 1 d . . . . .
C27 C -0.5766(5) 0.23206(14) 0.27005(13) 0.0379(7) Uani 1 1 d . . . . .
H27 H -0.646301 0.273811 0.257721 0.046 Uiso 1 1 calc R U . . .
C23 C -0.2963(4) 0.18098(14) 0.32003(12) 0.0295(6) Uani 1 1 d . . . . .
C2 C 1.7671(4) 0.59568(13) 0.72806(11) 0.0281(6) Uani 1 1 d . . . . .
C8 C 1.2912(4) 0.61146(14) 0.54195(11) 0.0269(6) Uani 1 1 d . . . . .
C3 C 1.8684(4) 0.59939(15) 0.67690(12) 0.0350(6) Uani 1 1 d . . . . .
H3 H 2.006009 0.587266 0.675629 0.042 Uiso 1 1 calc R U . . .
C32 C -1.2128(5) 0.17124(15) 0.15417(13) 0.0349(7) Uani 1 1 d . . . . .
H32 H -1.158095 0.216209 0.165567 0.042 Uiso 1 1 calc R U . . .
C7 C 1.5626(5) 0.61101(14) 0.72952(12) 0.0339(6) Uani 1 1 d . . . . .
H7 H 1.490504 0.606053 0.764328 0.041 Uiso 1 1 calc R U . . .
C28 C -0.8382(4) 0.16094(15) 0.22344(12) 0.0346(7) Uani 1 1 d . . . . .
H28 H -0.896390 0.206216 0.214550 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1086(4) 0.18981(15) 0.35174(12) 0.0319(6) Uani 1 1 d . . . . .
H21 H -0.039950 0.147487 0.363301 0.038 Uiso 1 1 calc R U . . .
C24 C -0.3729(5) 0.11303(16) 0.30720(14) 0.0410(8) Uani 1 1 d . . . . .
H24 H -0.303247 0.071349 0.319709 0.049 Uiso 1 1 calc R U . . .
C6 C 1.4654(5) 0.63333(14) 0.68040(12) 0.0345(6) Uani 1 1 d . . . . .
H6 H 1.327300 0.644729 0.681339 0.041 Uiso 1 1 calc R U . . .
C29 C -0.9359(5) 0.10411(14) 0.20399(12) 0.0330(6) Uani 1 1 d . . . . .
H29 H -0.883071 0.057872 0.212546 0.040 Uiso 1 1 calc R U . . .
C22 C -0.4034(5) 0.23998(15) 0.30050(13) 0.0363(7) Uani 1 1 d . . . . .
H22 H -0.355433 0.287057 0.308449 0.044 Uiso 1 1 calc R U . . .
C33 C -1.3833(5) 0.16930(15) 0.12194(12) 0.0379(7) Uani 1 1 d . . . . .
H33 H -1.445834 0.212737 0.110151 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2712(4) 0.21663(15) 0.42502(12) 0.0321(6) Uani 1 1 d . . . . .
H17 H 0.223525 0.168734 0.429132 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0279(4) 0.25321(15) 0.36541(12) 0.0328(6) Uani 1 1 d . . . . .
H20 H -0.103188 0.294588 0.355188 0.039 Uiso 1 1 calc R U . . .
C5 C 1.5722(4) 0.63885(13) 0.62982(11) 0.0291(6) Uani 1 1 d . . . . .
C4 C 1.7718(4) 0.62062(16) 0.62718(12) 0.0349(6) Uani 1 1 d . . . . .
H4 H 1.841774 0.622613 0.591835 0.042 Uiso 1 1 calc R U . . .
C10 C 1.1917(5) 0.49008(15) 0.52403(14) 0.0412(8) Uani 1 1 d . . . . .
H10 H 1.212851 0.439772 0.528191 0.049 Uiso 1 1 calc R U . . .
C13 C 1.1312(4) 0.63666(14) 0.51111(12) 0.0319(6) Uani 1 1 d . . . . .
H13 H 1.111475 0.686965 0.506358 0.038 Uiso 1 1 calc R U . . .
C25 C -0.5485(5) 0.10513(14) 0.27658(13) 0.0407(7) Uani 1 1 d . . . . .
H25 H -0.598016 0.058122 0.269112 0.049 Uiso 1 1 calc R U . . .
C9 C 1.3261(5) 0.53807(15) 0.54791(14) 0.0427(8) Uani 1 1 d . . . . .
H9 H 1.440037 0.521138 0.568008 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.972(2) 2_764 ?
Zn1 O6 1.9330(18) . ?
Zn1 N1 2.022(2) . ?
Zn1 N2 2.036(2) 3_455 ?
S1 O4 1.438(2) . ?
S1 O3 1.433(2) . ?
S1 C8 1.766(3) . ?
S1 C5 1.772(3) . ?
O1 C1 1.280(4) . ?
O6 C14 1.272(3) . ?
O2 C1 1.238(4) . ?
N1 C19 1.331(3) . ?
N1 C15 1.354(3) . ?
O5 C14 1.228(3) . ?
N2 C31 1.348(3) . ?
N2 C34 1.341(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(4) . ?
C14 C11 1.506(4) . ?
C30 C32 1.393(4) . ?
C30 C29 1.461(4) . ?
C26 C27 1.398(4) . ?
C26 C28 1.462(4) . ?
C26 C25 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.396(4) . ?
C11 C12 1.392(3) . ?
C11 C10 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C1 C2 1.501(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.375(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C18 C17 1.388(4) . ?
C18 C20 1.460(4) . ?
C27 H27 0.9500 . ?
C27 C22 1.369(4) . ?
C23 C21 1.469(4) . ?
C23 C24 1.395(4) . ?
C23 C22 1.387(4) . ?
C2 C3 1.376(4) . ?
C2 C7 1.401(4) . ?
C8 C13 1.375(4) . ?
C8 C9 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.323(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.335(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(4) . ?
C29 H29 0.9500 . ?
C22 H22 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C5 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.385(4) . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C9 H9 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
O1 Zn1 N1 106.90(8) 2_764 . ?
O1 Zn1 N2 110.16(8) 2_764 3_455 ?
O6 Zn1 O1 103.92(9) . 2_764 ?
O6 Zn1 N1 115.57(8) . . ?
O6 Zn1 N2 97.41(8) . 3_455 ?
N1 Zn1 N2 121.49(9) . 3_455 ?
O4 S1 C8 108.22(12) . . ?
O4 S1 C5 107.66(13) . . ?
O3 S1 O4 118.69(14) . . ?
O3 S1 C8 107.72(13) . . ?
O3 S1 C5 107.65(13) . . ?
C8 S1 C5 106.27(12) . . ?
C1 O1 Zn1 108.65(18) . 2_765 ?
C14 O6 Zn1 125.98(18) . . ?
C19 N1 Zn1 121.97(17) . . ?
C19 N1 C15 117.8(2) . . ?
C15 N1 Zn1 119.45(18) . . ?
C31 N2 Zn1 125.28(18) . 3_445 ?
C34 N2 Zn1 116.63(17) . 3_445 ?
C34 N2 C31 117.5(2) . . ?
N2 C31 H31 118.1 . . ?
N2 C31 C30 123.8(2) . . ?
C30 C31 H31 118.1 . . ?
O6 C14 C11 114.9(2) . . ?
O5 C14 O6 125.5(3) . . ?
O5 C14 C11 119.6(2) . . ?
C31 C30 C32 116.7(2) . . ?
C31 C30 C29 119.3(2) . . ?
C32 C30 C29 124.0(2) . . ?
C27 C26 C28 117.9(3) . . ?
C25 C26 C27 116.8(3) . . ?
C25 C26 C28 125.3(2) . . ?
N1 C19 H19 117.9 . . ?
N1 C19 C18 124.2(2) . . ?
C18 C19 H19 117.9 . . ?
C12 C11 C14 120.1(2) . . ?
C10 C11 C14 120.7(2) . . ?
C10 C11 C12 119.2(2) . . ?
N1 C15 H15 119.1 . . ?
N1 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
O1 C1 C2 116.2(3) . . ?
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 119.4(3) . . ?
N2 C34 H34 118.7 . . ?
N2 C34 C33 122.7(3) . . ?
C33 C34 H34 118.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C19 C18 C20 117.4(2) . . ?
C17 C18 C19 117.0(2) . . ?
C17 C18 C20 125.6(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 C26 121.7(3) . . ?
C22 C27 H27 119.1 . . ?
C24 C23 C21 121.6(3) . . ?
C22 C23 C21 121.4(2) . . ?
C22 C23 C24 117.0(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 119.6(3) . . ?
C7 C2 C1 120.8(3) . . ?
C13 C8 S1 116.2(2) . . ?
C13 C8 C9 121.2(2) . . ?
C9 C8 S1 122.5(2) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C30 C32 H32 120.0 . . ?
C33 C32 C30 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C26 C28 H28 115.3 . . ?
C29 C28 C26 129.3(3) . . ?
C29 C28 H28 115.3 . . ?
C23 C21 H21 117.8 . . ?
C20 C21 C23 124.5(3) . . ?
C20 C21 H21 117.8 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C30 C29 H29 117.7 . . ?
C28 C29 C30 124.6(3) . . ?
C28 C29 H29 117.7 . . ?
C27 C22 C23 121.7(3) . . ?
C27 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.4 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C18 C20 H20 116.0 . . ?
C21 C20 C18 128.0(3) . . ?
C21 C20 H20 116.0 . . ?
C6 C5 S1 119.5(2) . . ?
C4 C5 S1 118.9(2) . . ?
C4 C5 C6 121.4(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C12 C13 H13 120.3 . . ?
C8 C13 C12 119.4(2) . . ?
C8 C13 H13 120.3 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?

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 -0.4(3) 2_765 . . . ?
Zn1 O1 C1 C2 -178.74(17) 2_765 . . . ?
Zn1 O6 C14 O5 -24.1(4) . . . . ?
Zn1 O6 C14 C11 155.99(17) . . . . ?
Zn1 N1 C19 C18 168.4(2) . . . . ?
Zn1 N1 C15 C16 -170.3(2) . . . . ?
Zn1 N2 C31 C30 -170.0(2) 3_445 . . . ?
Zn1 N2 C34 C33 169.9(2) 3_445 . . . ?
S1 C8 C13 C12 177.6(2) . . . . ?
S1 C8 C9 C10 -177.9(3) . . . . ?
S1 C5 C4 C3 171.7(2) . . . . ?
O1 C1 C2 C3 -172.0(2) . . . . ?
O1 C1 C2 C7 11.1(4) . . . . ?
O6 C14 C11 C12 -11.4(4) . . . . ?
O6 C14 C11 C10 169.6(3) . . . . ?
O2 C1 C2 C3 9.6(4) . . . . ?
O2 C1 C2 C7 -167.3(3) . . . . ?
O4 S1 C8 C13 -90.5(2) . . . . ?
O4 S1 C8 C9 85.0(3) . . . . ?
O4 S1 C5 C6 169.0(2) . . . . ?
O4 S1 C5 C4 -5.6(3) . . . . ?
N1 C19 C18 C17 1.6(4) . . . . ?
N1 C19 C18 C20 -177.8(2) . . . . ?
N1 C15 C16 C17 1.7(4) . . . . ?
O5 C14 C11 C12 168.7(3) . . . . ?
O5 C14 C11 C10 -10.4(4) . . . . ?
N2 C31 C30 C32 1.3(4) . . . . ?
N2 C31 C30 C29 179.8(2) . . . . ?
N2 C34 C33 C32 0.6(5) . . . . ?
O3 S1 C8 C13 39.0(2) . . . . ?
O3 S1 C8 C9 -145.5(3) . . . . ?
O3 S1 C5 C6 40.0(2) . . . . ?
O3 S1 C5 C4 -134.6(2) . . . . ?
C31 N2 C34 C33 -1.6(4) . . . . ?
C31 C30 C32 C33 -2.3(4) . . . . ?
C31 C30 C29 C28 -177.9(3) . . . . ?
C14 C11 C12 C13 178.9(2) . . . . ?
C14 C11 C10 C9 -179.4(3) . . . . ?
C30 C32 C33 C34 1.4(4) . . . . ?
C26 C27 C22 C23 -0.6(5) . . . . ?
C26 C28 C29 C30 -179.1(3) . . . . ?
C19 N1 C15 C16 0.0(4) . . . . ?
C19 C18 C17 C16 0.2(4) . . . . ?
C19 C18 C20 C21 162.5(3) . . . . ?
C11 C12 C13 C8 0.3(4) . . . . ?
C11 C10 C9 C8 0.8(5) . . . . ?
C15 N1 C19 C18 -1.7(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C12 C11 C10 C9 1.5(5) . . . . ?
C1 C2 C3 C4 -174.6(3) . . . . ?
C1 C2 C7 C6 173.5(2) . . . . ?
C34 N2 C31 C30 0.6(4) . . . . ?
C27 C26 C28 C29 177.5(3) . . . . ?
C27 C26 C25 C24 -1.5(5) . . . . ?
C23 C21 C20 C18 -176.7(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C7 C6 C5 1.3(4) . . . . ?
C8 S1 C5 C6 -75.2(2) . . . . ?
C8 S1 C5 C4 110.2(2) . . . . ?
C3 C2 C7 C6 -3.3(4) . . . . ?
C32 C30 C29 C28 0.5(5) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
C7 C6 C5 S1 -172.7(2) . . . . ?
C7 C6 C5 C4 1.8(4) . . . . ?
C28 C26 C27 C22 -179.4(3) . . . . ?
C28 C26 C25 C24 179.2(3) . . . . ?
C21 C23 C24 C25 -179.1(3) . . . . ?
C21 C23 C22 C27 178.8(3) . . . . ?
C24 C23 C21 C20 -179.9(3) . . . . ?
C24 C23 C22 C27 0.1(4) . . . . ?
C6 C5 C4 C3 -2.8(4) . . . . ?
C29 C30 C32 C33 179.3(3) . . . . ?
C22 C23 C21 C20 1.4(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C17 C18 C20 C21 -16.9(5) . . . . ?
C20 C18 C17 C16 179.5(3) . . . . ?
C5 S1 C8 C13 154.1(2) . . . . ?
C5 S1 C8 C9 -30.4(3) . . . . ?
C10 C11 C12 C13 -2.1(4) . . . . ?
C13 C8 C9 C10 -2.5(5) . . . . ?
C25 C26 C27 C22 1.3(5) . . . . ?
C25 C26 C28 C29 -3.2(5) . . . . ?
C9 C8 C13 C12 2.0(4) . . . . ?

_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_20191202lr_9uv_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc26w4fp
_database_code_depnum_ccdc_archive 'CCDC 2051872'
loop_
_audit_author_name
_audit_author_address
xiaoyu
;Nanjing university
China
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 N2 O6 S Zn'
_chemical_formula_sum            'C34 H24 N2 O6 S Zn'
_chemical_formula_weight         653.98
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   7.3773(3)
_cell_length_b                   16.9343(7)
_cell_length_c                   23.1340(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2890.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    192.97
_cell_measurement_theta_max      50.841
_cell_measurement_theta_min      2.813
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.6962.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.855
_diffrn_reflns_theta_min         2.813
_diffrn_ambient_temperature      192.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4173
_reflns_number_total             5255
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.048
_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)+(0.0523P)²+0.1574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C29(H29), C21(H21), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C30(H30), C18(H18), C27(H27), C24(H24), C34(H34), C7(H7), C10(H10),
 C3(H3), C13(H13), C4(H4), C9(H9), C32(H32), C15(H15), C33(H33), C23(H23),
 C26(H26), C6(H6), C17(H17), C16(H16)
;
_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 -0.02181(10) 0.54930(4) 0.13532(3) 0.0366(2) Uani 1 1 d . . . . .
S1 S -0.6740(2) 0.66356(9) 0.42853(6) 0.0449(4) Uani 1 1 d . . . . .
O2 O -1.3427(5) 0.4850(2) 0.56798(17) 0.0461(10) Uani 1 1 d . . . . .
O6 O -0.2022(5) 0.5588(2) 0.19563(16) 0.0468(10) Uani 1 1 d . . . . .
O5 O 0.0279(5) 0.5719(2) 0.25787(17) 0.0442(9) Uani 1 1 d . . . . .
N2 N 1.8489(5) 0.9548(3) 0.35488(17) 0.0355(10) Uani 1 1 d . . . . .
O4 O -0.7785(7) 0.7208(2) 0.39694(19) 0.0594(13) Uani 1 1 d . . . . .
O3 O -0.5632(6) 0.6899(3) 0.47523(18) 0.0605(13) Uani 1 1 d . . . . .
N1 N 0.1347(6) 0.6457(3) 0.11781(19) 0.0399(11) Uani 1 1 d . . . . .
O1 O -1.1750(7) 0.3766(3) 0.5549(2) 0.0695(14) Uani 1 1 d . . . . .
C14 C -0.1355(8) 0.5691(3) 0.2463(3) 0.0394(14) Uani 1 1 d . . . . .
C12 C -0.4603(8) 0.5832(3) 0.2808(2) 0.0375(13) Uani 1 1 d . . . . .
H12 H -0.499234 0.572078 0.242539 0.045 Uiso 1 1 calc R U . . .
C30 C 1.7309(7) 0.9458(3) 0.3113(2) 0.0357(12) Uani 1 1 d . . . . .
H30 H 1.732155 0.983972 0.281191 0.043 Uiso 1 1 calc R U . . .
C2 C -1.0698(8) 0.4982(3) 0.5166(2) 0.0399(14) Uani 1 1 d . . . . .
C31 C 1.6070(7) 0.8843(3) 0.3074(2) 0.0363(13) Uani 1 1 d . . . . .
C25 C 1.1637(8) 0.8201(3) 0.2368(2) 0.0353(13) Uani 1 1 d . . . . .
C18 C 0.2508(8) 0.6744(3) 0.1566(3) 0.0413(14) Uani 1 1 d . . . . .
H18 H 0.257777 0.648597 0.192949 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9204(7) 0.8823(4) 0.1832(2) 0.0376(13) Uani 1 1 d . . . . .
H27 H 0.881907 0.922532 0.157376 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4709(7) 0.7680(3) 0.1985(2) 0.0379(13) Uani 1 1 d . . . . .
H20 H 0.543723 0.722659 0.213613 0.046 Uiso 1 1 calc R U . . .
C11 C -0.2758(8) 0.5811(3) 0.2937(2) 0.0373(13) Uani 1 1 d . . . . .
C24 C 1.0353(7) 0.7689(3) 0.2600(2) 0.0382(13) Uani 1 1 d . . . . .
H24 H 1.071754 0.730116 0.287320 0.046 Uiso 1 1 calc R U . . .
C5 C -0.8277(8) 0.5941(3) 0.4573(2) 0.0382(13) Uani 1 1 d . . . . .
C8 C -0.5281(8) 0.6180(3) 0.3781(2) 0.0381(13) Uani 1 1 d . . . . .
C22 C 0.7946(7) 0.8304(3) 0.2057(2) 0.0359(13) Uani 1 1 d . . . . .
C19 C 0.3637(7) 0.7401(3) 0.1476(2) 0.0391(13) Uani 1 1 d . . . . .
C1 C -1.2051(8) 0.4478(4) 0.5490(2) 0.0439(14) Uani 1 1 d . . . . .
C29 C 1.4903(7) 0.8757(3) 0.2533(2) 0.0361(12) Uani 1 1 d . . . . .
H29 H 1.426219 0.926289 0.244372 0.043 Uiso 1 1 calc R U . . .
C34 C 1.8533(9) 0.9003(4) 0.3961(2) 0.0470(15) Uani 1 1 d . . . . .
H34 H 1.940667 0.904368 0.426166 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5944(7) 0.8430(3) 0.1969(2) 0.0377(13) Uani 1 1 d . . . . .
H21 H 0.569346 0.876262 0.162079 0.045 Uiso 1 1 calc R U . . .
C7 C -1.0968(8) 0.5802(3) 0.5138(2) 0.0413(14) Uani 1 1 d . . . . .
H7 H -1.197681 0.603396 0.532901 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2198(9) 0.5949(4) 0.3494(2) 0.0484(15) Uani 1 1 d . . . . .
H10 H -0.094666 0.592009 0.358902 0.058 Uiso 1 1 calc R U . . .
C3 C -0.9187(9) 0.4663(3) 0.4900(3) 0.0505(16) Uani 1 1 d . . . . .
H3 H -0.898539 0.410946 0.491897 0.061 Uiso 1 1 calc R U . . .
C28 C 1.3565(8) 0.8049(3) 0.2507(2) 0.0381(13) Uani 1 1 d . . . . .
H28 H 1.367549 0.771446 0.286191 0.046 Uiso 1 1 calc R U . . .
C13 C -0.5868(8) 0.6010(3) 0.3223(2) 0.0401(14) Uani 1 1 d . . . . .
H13 H -0.712298 0.601798 0.313055 0.048 Uiso 1 1 calc R U . . .
C4 C -0.7965(9) 0.5135(4) 0.4607(3) 0.0496(16) Uani 1 1 d . . . . .
H4 H -0.692348 0.490922 0.443056 0.060 Uiso 1 1 calc R U . . .
C9 C -0.3462(9) 0.6130(4) 0.3917(3) 0.0508(16) Uani 1 1 d . . . . .
H9 H -0.307470 0.622049 0.430320 0.061 Uiso 1 1 calc R U . . .
C32 C 1.6082(9) 0.8309(4) 0.3525(3) 0.0512(16) Uani 1 1 d . . . . .
H32 H 1.521936 0.789275 0.353070 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1251(9) 0.6829(4) 0.0664(3) 0.0520(16) Uani 1 1 d . . . . .
H15 H 0.043201 0.663738 0.037981 0.062 Uiso 1 1 calc R U . . .
C33 C 1.7316(10) 0.8370(4) 0.3962(3) 0.0587(18) Uani 1 1 d . . . . .
H33 H 1.734761 0.798766 0.426212 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8554(8) 0.7738(3) 0.2438(2) 0.0401(14) Uani 1 1 d . . . . .
H23 H 0.771158 0.737149 0.259434 0.048 Uiso 1 1 calc R U . . .
C26 C 1.1038(8) 0.8766(3) 0.1980(3) 0.0408(14) Uani 1 1 d . . . . .
H26 H 1.188570 0.912049 0.181168 0.049 Uiso 1 1 calc R U . . .
C6 C -0.9775(9) 0.6272(3) 0.4835(2) 0.0455(14) Uani 1 1 d . . . . .
H6 H -0.998434 0.682454 0.480704 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3509(9) 0.7755(4) 0.0947(3) 0.0533(17) Uani 1 1 d . . . . .
H17 H 0.425517 0.819630 0.085938 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2306(10) 0.7477(4) 0.0538(3) 0.0618(19) Uani 1 1 d . . . . .
H16 H 0.220643 0.772999 0.017346 0.074 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 1.940(4) 2_364 ?
Zn1 O6 1.935(4) . ?
Zn1 N2 2.059(4) 3_745 ?
Zn1 N1 2.041(5) . ?
S1 O4 1.438(5) . ?
S1 O3 1.427(5) . ?
S1 C5 1.765(6) . ?
S1 C8 1.765(6) . ?
O2 C1 1.273(7) . ?
O6 C14 1.283(7) . ?
O5 C14 1.236(7) . ?
N2 C30 1.340(6) . ?
N2 C34 1.328(7) . ?
N1 C18 1.332(7) . ?
N1 C15 1.347(7) . ?
O1 C1 1.234(8) . ?
C14 C11 1.521(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(8) . ?
C12 C13 1.372(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(8) . ?
C2 C1 1.512(8) . ?
C2 C7 1.405(8) . ?
C2 C3 1.383(8) . ?
C31 C29 1.527(7) . ?
C31 C32 1.380(8) . ?
C25 C24 1.392(8) . ?
C25 C28 1.481(8) . ?
C25 C26 1.385(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(8) . ?
C27 H27 0.9500 . ?
C27 C22 1.380(8) . ?
C27 C26 1.399(8) . ?
C20 H20 1.0000 . ?
C20 C19 1.494(7) . ?
C20 C21 1.563(7) . ?
C20 C28 1.602(7) 1_455 ?
C11 C10 1.373(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(8) . ?
C5 C4 1.386(8) . ?
C5 C6 1.381(8) . ?
C8 C13 1.391(7) . ?
C8 C9 1.381(9) . ?
C22 C21 1.506(8) . ?
C22 C23 1.377(8) . ?
C19 C17 1.366(8) . ?
C29 H29 1.0000 . ?
C29 C21 1.612(8) 1_655 ?
C29 C28 1.554(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.398(9) . ?
C21 H21 1.0000 . ?
C7 H7 0.9500 . ?
C7 C6 1.378(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(8) . ?
C28 H28 1.0000 . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.364(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(9) . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C26 H26 0.9500 . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.379(9) . ?
C16 H16 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 N2 100.06(17) 2_364 3_745 ?
O2 Zn1 N1 111.83(18) 2_364 . ?
O6 Zn1 O2 104.46(17) . 2_364 ?
O6 Zn1 N2 114.27(17) . 3_745 ?
O6 Zn1 N1 117.77(17) . . ?
N1 Zn1 N2 107.06(17) . 3_745 ?
O4 S1 C5 107.3(3) . . ?
O4 S1 C8 106.6(3) . . ?
O3 S1 O4 118.8(3) . . ?
O3 S1 C5 106.9(3) . . ?
O3 S1 C8 106.8(3) . . ?
C5 S1 C8 110.5(3) . . ?
C1 O2 Zn1 122.6(4) . 2_365 ?
C14 O6 Zn1 114.0(4) . . ?
C30 N2 Zn1 125.0(4) . 3_755 ?
C34 N2 Zn1 116.5(4) . 3_755 ?
C34 N2 C30 118.5(5) . . ?
C18 N1 Zn1 121.5(4) . . ?
C18 N1 C15 117.2(5) . . ?
C15 N1 Zn1 121.3(4) . . ?
O6 C14 C11 114.6(5) . . ?
O5 C14 O6 125.2(5) . . ?
O5 C14 C11 120.2(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(5) . . ?
N2 C30 H30 117.9 . . ?
N2 C30 C31 124.1(5) . . ?
C31 C30 H30 117.9 . . ?
C7 C2 C1 119.2(5) . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 C7 118.7(5) . . ?
C30 C31 C29 119.7(5) . . ?
C32 C31 C30 116.0(5) . . ?
C32 C31 C29 124.1(5) . . ?
C24 C25 C28 117.5(5) . . ?
C26 C25 C24 117.6(5) . . ?
C26 C25 C28 124.6(5) . . ?
N1 C18 H18 117.6 . . ?
N1 C18 C19 124.8(5) . . ?
C19 C18 H18 117.6 . . ?
C22 C27 H27 119.5 . . ?
C22 C27 C26 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C19 C20 H20 108.6 . . ?
C19 C20 C21 123.1(5) . . ?
C19 C20 C28 116.0(5) . 1_455 ?
C21 C20 H20 108.6 . . ?
C21 C20 C28 90.4(4) . 1_455 ?
C28 C20 H20 108.6 1_455 . ?
C12 C11 C14 120.9(5) . . ?
C10 C11 C14 119.6(5) . . ?
C10 C11 C12 119.4(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C4 C5 S1 124.8(5) . . ?
C6 C5 S1 114.1(4) . . ?
C6 C5 C4 120.6(6) . . ?
C13 C8 S1 120.9(4) . . ?
C9 C8 S1 117.9(4) . . ?
C9 C8 C13 120.1(5) . . ?
C27 C22 C21 121.2(5) . . ?
C23 C22 C27 117.7(5) . . ?
C23 C22 C21 120.3(5) . . ?
C18 C19 C20 116.6(5) . . ?
C17 C19 C18 116.0(5) . . ?
C17 C19 C20 127.2(5) . . ?
O2 C1 C2 114.7(5) . . ?
O1 C1 O2 126.2(5) . . ?
O1 C1 C2 119.1(5) . . ?
C31 C29 H29 110.7 . . ?
C31 C29 C21 115.4(4) . 1_655 ?
C31 C29 C28 117.6(4) . . ?
C21 C29 H29 110.7 1_655 . ?
C28 C29 H29 110.7 . . ?
C28 C29 C21 90.4(4) . 1_655 ?
N2 C34 H34 119.4 . . ?
N2 C34 C33 121.2(6) . . ?
C33 C34 H34 119.4 . . ?
C20 C21 C29 89.0(4) . 1_455 ?
C20 C21 H21 111.7 . . ?
C22 C21 C20 117.0(5) . . ?
C22 C21 C29 114.0(5) . 1_455 ?
C22 C21 H21 111.7 . . ?
C29 C21 H21 111.7 1_455 . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(6) . . ?
C6 C7 H7 119.9 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C25 C28 C20 114.2(5) . 1_655 ?
C25 C28 C29 119.0(5) . . ?
C25 C28 H28 110.8 . . ?
C20 C28 H28 110.8 1_655 . ?
C29 C28 C20 89.7(4) . 1_655 ?
C29 C28 H28 110.8 . . ?
C12 C13 C8 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C8 C13 H13 120.6 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H32 119.5 . . ?
N1 C15 H15 119.0 . . ?
N1 C15 C16 121.9(6) . . ?
C16 C15 H15 119.0 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.1(6) . . ?
C32 C33 H33 120.5 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 121.9(5) . . ?
C22 C23 H23 119.0 . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C19 C17 H17 119.7 . . ?
C19 C17 C16 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C1 O1 27.0(9) 2_365 . . . ?
Zn1 O2 C1 C2 -153.1(4) 2_365 . . . ?
Zn1 O6 C14 O5 -1.2(7) . . . . ?
Zn1 O6 C14 C11 176.9(3) . . . . ?
Zn1 N2 C30 C31 -175.6(4) 3_755 . . . ?
Zn1 N2 C34 C33 174.8(5) 3_755 . . . ?
Zn1 N1 C18 C19 179.6(4) . . . . ?
Zn1 N1 C15 C16 -179.6(5) . . . . ?
S1 C5 C4 C3 172.8(5) . . . . ?
S1 C5 C6 C7 -172.2(5) . . . . ?
S1 C8 C13 C12 164.9(4) . . . . ?
S1 C8 C9 C10 -165.2(5) . . . . ?
O6 C14 C11 C12 -2.3(7) . . . . ?
O6 C14 C11 C10 -178.2(5) . . . . ?
O5 C14 C11 C12 175.8(5) . . . . ?
O5 C14 C11 C10 0.0(8) . . . . ?
N2 C30 C31 C29 -174.6(5) . . . . ?
N2 C30 C31 C32 0.8(8) . . . . ?
N2 C34 C33 C32 0.9(10) . . . . ?
O4 S1 C5 C4 141.3(6) . . . . ?
O4 S1 C5 C6 -46.3(5) . . . . ?
O4 S1 C8 C13 -38.2(5) . . . . ?
O4 S1 C8 C9 130.0(5) . . . . ?
O3 S1 C5 C4 -90.3(6) . . . . ?
O3 S1 C5 C6 82.1(5) . . . . ?
O3 S1 C8 C13 -166.1(4) . . . . ?
O3 S1 C8 C9 2.2(6) . . . . ?
N1 C18 C19 C20 174.1(5) . . . . ?
N1 C18 C19 C17 -0.4(9) . . . . ?
N1 C15 C16 C17 0.5(11) . . . . ?
C14 C11 C10 C9 174.1(5) . . . . ?
C12 C11 C10 C9 -1.9(9) . . . . ?
C30 N2 C34 C33 -3.4(8) . . . . ?
C30 C31 C29 C21 74.0(6) . . . 1_655 ?
C30 C31 C29 C28 178.9(5) . . . . ?
C30 C31 C32 C33 -3.4(9) . . . . ?
C2 C7 C6 C5 -2.1(9) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C31 C29 C28 C25 128.2(5) . . . . ?
C31 C29 C28 C20 -114.1(5) . . . 1_655 ?
C31 C32 C33 C34 2.6(10) . . . . ?
C25 C24 C23 C22 -1.9(9) . . . . ?
C18 N1 C15 C16 0.2(9) . . . . ?
C18 C19 C17 C16 1.1(9) . . . . ?
C27 C22 C21 C20 153.7(5) . . . . ?
C27 C22 C21 C29 -104.5(6) . . . 1_455 ?
C27 C22 C23 C24 0.7(8) . . . . ?
C20 C19 C17 C16 -172.7(6) . . . . ?
C11 C12 C13 C8 0.6(8) . . . . ?
C11 C10 C9 C8 -0.6(9) . . . . ?
C24 C25 C28 C20 105.6(6) . . . 1_655 ?
C24 C25 C28 C29 -150.4(5) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C5 S1 C8 C13 78.0(5) . . . . ?
C5 S1 C8 C9 -113.7(5) . . . . ?
C8 S1 C5 C4 25.5(6) . . . . ?
C8 S1 C5 C6 -162.1(4) . . . . ?
C22 C27 C26 C25 -1.8(9) . . . . ?
C19 C20 C21 C22 -116.5(6) . . . . ?
C19 C20 C21 C29 126.9(5) . . . 1_455 ?
C19 C17 C16 C15 -1.1(11) . . . . ?
C1 C2 C7 C6 -178.7(5) . . . . ?
C1 C2 C3 C4 -179.8(6) . . . . ?
C29 C31 C32 C33 171.8(6) . . . . ?
C34 N2 C30 C31 2.5(8) . . . . ?
C21 C20 C19 C18 -176.4(5) . . . . ?
C21 C20 C19 C17 -2.6(9) . . . . ?
C21 C22 C23 C24 -169.5(5) . . . . ?
C21 C29 C28 C25 -112.7(5) 1_655 . . . ?
C21 C29 C28 C20 5.0(4) 1_655 . . 1_655 ?
C7 C2 C1 O2 5.0(8) . . . . ?
C7 C2 C1 O1 -175.1(6) . . . . ?
C7 C2 C3 C4 -0.5(9) . . . . ?
C3 C2 C1 O2 -175.7(5) . . . . ?
C3 C2 C1 O1 4.2(9) . . . . ?
C3 C2 C7 C6 2.0(9) . . . . ?
C28 C25 C24 C23 -172.7(5) . . . . ?
C28 C25 C26 C27 174.0(6) . . . . ?
C28 C20 C19 C18 -67.3(6) 1_455 . . . ?
C28 C20 C19 C17 106.5(7) 1_455 . . . ?
C28 C20 C21 C22 121.5(5) 1_455 . . . ?
C28 C20 C21 C29 5.0(4) 1_455 . . 1_455 ?
C13 C12 C11 C14 -174.0(5) . . . . ?
C13 C12 C11 C10 1.9(8) . . . . ?
C13 C8 C9 C10 3.2(9) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C9 C8 C13 C12 -3.1(8) . . . . ?
C32 C31 C29 C21 -101.0(6) . . . 1_655 ?
C32 C31 C29 C28 3.9(8) . . . . ?
C15 N1 C18 C19 -0.2(8) . . . . ?
C23 C22 C21 C20 -36.4(7) . . . . ?
C23 C22 C21 C29 65.4(7) . . . 1_455 ?
C26 C25 C24 C23 1.2(8) . . . . ?
C26 C25 C28 C20 -67.8(7) . . . 1_655 ?
C26 C25 C28 C29 36.2(8) . . . . ?
C26 C27 C22 C21 171.2(6) . . . . ?
C26 C27 C22 C23 1.1(9) . . . . ?
C6 C5 C4 C3 0.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
