# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2060451'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 N8 O12 S2 Zn2, 2(H2 O)'
_chemical_formula_sum            'C52 H44 N8 O14 S2 Zn2'
_chemical_formula_weight         1199.81
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9101(5)
_cell_length_b                   14.8958(6)
_cell_length_c                   16.5644(7)
_cell_angle_alpha                106.2430(10)
_cell_angle_beta                 109.7700(10)
_cell_angle_gamma                96.0220(10)
_cell_volume                     2589.55(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5977
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         1.460
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9284
_reflns_number_total             12895
_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 V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+1.2941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H11A_$2-H11A
 2.3 with sigma of 0.02
 H11A-H11B_$2
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C44(0.6) H44(0.6) C48(0.6) H48(0.6) C52(0.6) H52(0.6) C54(0.4)
 H54(0.4) C53(0.4) H53(0.4) C55(0.4) H55(0.4)
5.a Free rotating group:
 O11(H11A,H11B), O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C30(H30A,H30B), C32(H32A,H32B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C1(H1), N3(H3), N6(H6), C5(H5), N2(H2), C8(H8), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28), C29(H29), C34(H34),
  C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C53(H53), C55(H55)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.28452(2) 0.90443(2) 0.53506(2) 0.02993(8) Uani 1 1 d . . . . .
Zn1 Zn 0.23676(2) 0.60724(2) 0.45848(2) 0.03088(8) Uani 1 1 d . . . . .
S1 S 0.80681(9) 0.76059(8) 1.19478(6) 0.0753(3) Uani 1 1 d . . . . .
S2 S -0.28222(9) 0.68368(9) -0.18584(6) 0.0878(4) Uani 1 1 d . . . . .
O1 O 0.06927(14) 0.63291(12) 0.41572(12) 0.0389(4) Uani 1 1 d . . . . .
O4 O 0.45070(14) 0.87173(12) 0.56866(13) 0.0414(4) Uani 1 1 d . . . . .
O9 O -0.16347(15) 0.99785(12) 0.47336(13) 0.0393(4) Uani 1 1 d . . . . .
O10 O -0.35989(15) 0.93464(13) 0.40986(14) 0.0470(5) Uani 1 1 d . . . . .
O3 O 0.13571(15) 0.78913(13) 0.48151(14) 0.0481(5) Uani 1 1 d . . . . .
N5 N 0.26845(17) 0.89235(14) 0.39935(14) 0.0346(5) Uani 1 1 d . . . . .
O7 O 0.50963(18) 0.51577(16) 0.91097(14) 0.0573(5) Uani 1 1 d . . . . .
O14 O -0.0654(2) 0.99013(16) 0.06466(16) 0.0587(6) Uani 1 1 d . . . . .
O5 O 0.6887(2) 0.50902(14) 0.54173(15) 0.0576(6) Uani 1 1 d . . . . .
N1 N 0.24398(18) 0.62225(16) 0.59399(14) 0.0396(5) Uani 1 1 d . . . . .
O2 O 0.38948(16) 0.71478(14) 0.52222(16) 0.0597(6) Uani 1 1 d . . . . .
N8 N -0.28185(18) 1.08652(16) 0.33218(14) 0.0381(5) Uani 1 1 d . . . . .
O8 O 0.50766(19) 0.82459(16) 0.98651(15) 0.0609(6) Uani 1 1 d . . . . .
N7 N -0.2698(2) 0.95624(18) 0.01976(16) 0.0487(6) Uani 1 1 d . . . . .
H7 H -0.336591 0.912936 -0.008574 0.058 Uiso 1 1 calc R U . . .
C1 C -0.10306(19) 0.81828(15) 0.43727(15) 0.0263(4) Uani 1 1 d . . . . .
H1 H -0.040152 0.872507 0.460845 0.032 Uiso 1 1 calc R U . . .
N4 N 0.73653(19) 0.39247(16) 0.66449(15) 0.0420(5) Uani 1 1 d . . . . .
C2 C -0.07638(19) 0.72778(16) 0.42135(16) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.6923(2) 0.47935(18) 0.96456(16) 0.0507(6) Uani 1 1 d . . . . .
H3 H 0.765832 0.497568 1.004888 0.061 Uiso 1 1 calc R U . . .
C3 C 0.05298(19) 0.71748(15) 0.44128(14) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.5996(2) 0.77813(16) 0.58555(17) 0.0331(5) Uani 1 1 d . . . . .
N6 N 0.1023(2) 0.88178(18) 0.06951(16) 0.0491(6) Uani 1 1 d . . . . .
H6 H 0.065534 0.928103 0.065937 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6266(2) 0.68782(16) 0.57369(17) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.563331 0.633466 0.546624 0.038 Uiso 1 1 calc R U . . .
N2 N 0.4125(2) 0.66905(19) 0.93391(15) 0.0487(6) Uani 1 1 d . . . . .
H2 H 0.418611 0.612498 0.935511 0.058 Uiso 1 1 calc R U . . .
C6 C 0.46902(19) 0.78815(16) 0.55580(15) 0.0273(5) Uani 1 1 d . . . . .
C7 C -0.2509(2) 0.92607(17) 0.43482(17) 0.0341(5) Uani 1 1 d . . . . .
O12 O 0.0947(2) 0.72580(18) 0.01550(18) 0.0849(8) Uani 1 1 d . . . . .
C8 C 0.3633(2) 0.89575(18) 0.37354(18) 0.0367(6) Uani 1 1 d . . . . .
H8 H 0.439844 0.897300 0.414822 0.044 Uiso 1 1 calc R U . . .
C9 C -0.2231(2) 0.82812(16) 0.41815(18) 0.0347(5) Uani 1 1 d . . . . .
C10 C 0.1409(2) 0.89035(19) 0.25225(17) 0.0394(6) Uani 1 1 d . . . . .
H10 H 0.063069 0.887681 0.211917 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3524(2) 0.89704(19) 0.28863(18) 0.0394(6) Uani 1 1 d . . . . .
H11 H 0.420731 0.899127 0.273402 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1588(2) 0.88949(19) 0.33811(18) 0.0387(6) Uani 1 1 d . . . . .
H12 H 0.091759 0.886793 0.354864 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6185(2) 0.7192(2) 1.04747(17) 0.0416(6) Uani 1 1 d . . . . .
C14 C 0.2812(2) 0.6597(2) 0.77714(18) 0.0413(6) Uani 1 1 d . . . . .
C15 C 0.6832(2) 0.38595(19) 0.81437(19) 0.0437(6) Uani 1 1 d . . . . .
C16 C 0.2397(2) 0.89525(18) 0.22569(18) 0.0373(5) Uani 1 1 d . . . . .
C17 C 0.5085(2) 0.7409(2) 0.98507(18) 0.0436(6) Uani 1 1 d . . . . .
C18 C -0.1638(3) 0.9329(2) 0.01817(18) 0.0437(6) Uani 1 1 d . . . . .
C19 C -0.2759(2) 1.0645(2) 0.16119(19) 0.0431(6) Uani 1 1 d . . . . .
O11 O 0.0587(2) 0.5293(2) -0.0553(2) 0.0966(9) Uani 1 1 d G . . . .
H11A H -0.008047 0.488766 -0.073490 0.145 Uiso 1 1 d DG U . . .
H11B H 0.046050 0.581716 -0.026819 0.145 Uiso 1 1 d G U . . .
C20 C 0.3491(2) 0.6179(2) 0.65483(19) 0.0498(7) Uani 1 1 d . . . . .
H20 H 0.410895 0.602041 0.634796 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1703(2) 0.64702(18) 0.3884(2) 0.0554(9) Uani 1 1 d . . . . .
H21 H -0.153026 0.586349 0.378035 0.066 Uiso 1 1 calc R U . . .
C22 C -0.2735(3) 1.0531(2) 0.0683(2) 0.0517(7) Uani 1 1 d . . . . .
H22A H -0.345627 1.069878 0.032171 0.062 Uiso 1 1 calc R U . . .
H22B H -0.202326 1.097365 0.075315 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6165(3) 0.5394(2) 0.96723(18) 0.0447(6) Uani 1 1 d . . . . .
C24 C 0.1569(2) 0.6433(2) 0.6247(2) 0.0507(7) Uani 1 1 d . . . . .
H24 H 0.081971 0.644938 0.583579 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7785(3) 0.3502(2) 0.7986(2) 0.0526(7) Uani 1 1 d . . . . .
H25 H 0.827291 0.323630 0.838452 0.063 Uiso 1 1 calc R U . . .
C26 C -0.1772(3) 0.8362(2) -0.04638(18) 0.0458(7) Uani 1 1 d . . . . .
C27 C -0.0873(3) 0.7775(2) -0.04649(19) 0.0517(7) Uani 1 1 d . . . . .
C28 C 0.8010(3) 0.3542(2) 0.7240(2) 0.0507(7) Uani 1 1 d . . . . .
H28 H 0.865117 0.328728 0.714015 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6874(3) 0.7917(2) 1.12675(19) 0.0549(8) Uani 1 1 d . . . . .
H29 H 0.670488 0.852316 1.141909 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6549(3) 0.3845(2) 0.8960(2) 0.0541(7) Uani 1 1 d . . . . .
H30A H 0.567733 0.360810 0.876804 0.065 Uiso 1 1 calc R U . . .
H30B H 0.697005 0.340925 0.922334 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7465(2) 0.67817(18) 0.6017(2) 0.0456(7) Uani 1 1 d . . . . .
C32 C 0.2273(3) 0.9027(2) 0.1344(2) 0.0527(7) Uani 1 1 d . . . . .
H32A H 0.266830 0.967145 0.143641 0.063 Uiso 1 1 calc R U . . .
H32B H 0.270544 0.858867 0.108426 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6664(2) 0.6340(2) 1.04222(17) 0.0436(6) Uani 1 1 d . . . . .
C34 C 0.3708(2) 0.6356(2) 0.74519(19) 0.0515(7) Uani 1 1 d . . . . .
H34 H 0.445420 0.631281 0.784723 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7736(3) 0.5800(2) 0.5896(3) 0.0548(8) Uani 1 1 d . . . . .
C36 C -0.1804(2) 1.0780(2) 0.3162(2) 0.0526(8) Uani 1 1 d . . . . .
H36 H -0.110268 1.079449 0.363977 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1726(3) 0.6625(2) 0.7142(2) 0.0540(8) Uani 1 1 d . . . . .
H37 H 0.109165 0.677662 0.732410 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2971(3) 0.6813(3) 0.87506(19) 0.0534(8) Uani 1 1 d . . . . .
H38A H 0.290351 0.746911 0.898978 0.064 Uiso 1 1 calc R U . . .
H38B H 0.230712 0.639832 0.877483 0.064 Uiso 1 1 calc R U . . .
C39 C -0.3809(3) 1.0730(3) 0.1773(2) 0.0616(9) Uani 1 1 d . . . . .
H39 H -0.452286 1.071636 0.130531 0.074 Uiso 1 1 calc R U . . .
C40 C -0.1738(3) 1.0673(2) 0.2333(2) 0.0556(8) Uani 1 1 d . . . . .
H40 H -0.100626 1.061795 0.225772 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6438(3) 0.4261(3) 0.6798(2) 0.0547(8) Uani 1 1 d . . . . .
H41 H 0.596096 0.452055 0.638758 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0437(3) 0.7941(2) 0.01606(19) 0.0519(7) Uani 1 1 d . . . . .
C43 C -0.3802(3) 1.0834(3) 0.2626(2) 0.0562(8) Uani 1 1 d . . . . .
H43 H -0.452431 1.088565 0.271763 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6932(8) 0.8579(7) 0.6122(5) 0.0373(16) Uani 0.6 1 d . U P A 1
H44 H 0.675498 0.917698 0.614394 0.045 Uiso 0.6 1 calc R U P A 1
C45 C 0.6150(3) 0.4246(3) 0.7521(2) 0.0568(8) Uani 1 1 d . . . . .
H45 H 0.549480 0.449473 0.759789 0.068 Uiso 1 1 calc R U . . .
C46 C -0.1356(3) 0.6938(3) -0.1181(2) 0.0761(11) Uani 1 1 d . . . . .
H46 H -0.092022 0.646610 -0.128816 0.091 Uiso 1 1 calc R U . . .
C47 C -0.3160(2) 0.7473(2) 0.3852(3) 0.0611(9) Uani 1 1 d . . . . .
H47 H -0.396482 0.753430 0.372629 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8390(7) 0.7560(6) 0.6267(5) 0.0431(16) Uani 0.6 1 d . U P A 1
H48 H 0.918694 0.748247 0.637762 0.052 Uiso 0.6 1 calc R U P A 1
O13 O 0.0395(4) 0.5066(3) -0.2338(3) 0.1301(14) Uani 1 1 d G . . . .
H13A H 0.037973 0.515450 -0.181205 0.195 Uiso 1 1 d G U . . .
H13B H 0.029863 0.446261 -0.256516 0.195 Uiso 1 1 d G U . . .
C49 C 0.7686(3) 0.6486(3) 1.1183(2) 0.0633(9) Uani 1 1 d . . . . .
H49 H 0.812659 0.601771 1.127145 0.076 Uiso 1 1 calc R U . . .
C50 C -0.2847(3) 0.7916(3) -0.1195(2) 0.0608(9) Uani 1 1 d . . . . .
H50 H -0.352964 0.818512 -0.131540 0.073 Uiso 1 1 calc R U . . .
C51 C -0.2894(3) 0.6570(2) 0.3709(3) 0.0790(13) Uani 1 1 d . . . . .
H51 H -0.352023 0.603031 0.349553 0.095 Uiso 1 1 calc R U . . .
C52 C 0.8132(6) 0.8468(5) 0.6354(4) 0.0477(15) Uani 0.6 1 d . U P A 1
H52 H 0.876766 0.900173 0.656870 0.057 Uiso 0.6 1 calc R U P A 1
C54 C 0.8142(10) 0.8506(8) 0.6824(8) 0.065(3) Uani 0.4 1 d . U P A 2
H54 H 0.876485 0.905150 0.717154 0.078 Uiso 0.4 1 calc R U P A 2
C53 C 0.6945(13) 0.8585(11) 0.6472(8) 0.049(3) Uani 0.4 1 d . U P A 2
H53 H 0.675626 0.918141 0.664225 0.058 Uiso 0.4 1 calc R U P A 2
C55 C 0.8403(11) 0.7621(10) 0.6659(8) 0.055(3) Uani 0.4 1 d . U P A 2
H55 H 0.918768 0.755408 0.696075 0.066 Uiso 0.4 1 calc R U P A 2
O6 O 0.8792(2) 0.57295(19) 0.6283(2) 0.0905(8) Uani 1 1 d . 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
Zn2 O4 2.0183(15) . ?
Zn2 O9 2.1528(16) 2_576 ?
Zn2 O10 2.2706(19) 2_576 ?
Zn2 O3 2.0793(17) . ?
Zn2 N5 2.144(2) . ?
Zn2 N8 2.177(2) 2_576 ?
Zn1 O1 1.9957(15) . ?
Zn1 O5 2.0269(18) 2_666 ?
Zn1 N1 2.163(2) . ?
Zn1 O2 2.0329(18) . ?
Zn1 N4 2.166(2) 2_666 ?
S1 C29 1.689(3) . ?
S1 C49 1.692(4) . ?
S2 C46 1.689(4) . ?
S2 C50 1.684(3) . ?
O1 C3 1.270(3) . ?
O4 C6 1.258(3) . ?
O9 C7 1.253(3) . ?
O10 C7 1.254(3) . ?
O3 C3 1.221(3) . ?
N5 C8 1.337(3) . ?
N5 C12 1.344(3) . ?
O7 C23 1.238(3) . ?
O14 C18 1.227(3) . ?
O5 C35 1.238(4) . ?
N1 C20 1.337(3) . ?
N1 C24 1.329(3) . ?
O2 C6 1.220(3) . ?
N8 C36 1.333(3) . ?
N8 C43 1.323(3) . ?
O8 C17 1.241(4) . ?
N7 H7 0.8600 . ?
N7 C18 1.351(3) . ?
N7 C22 1.455(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C9 1.389(3) . ?
N4 C28 1.334(4) . ?
N4 C41 1.331(3) . ?
C2 C3 1.497(3) . ?
C2 C21 1.391(3) . ?
N3 H3 0.8600 . ?
N3 C23 1.339(4) . ?
N3 C30 1.454(4) . ?
C4 C5 1.392(3) . ?
C4 C6 1.501(3) . ?
C4 C44 1.395(9) . ?
C4 C53 1.416(14) . ?
N6 H6 0.8600 . ?
N6 C32 1.450(3) . ?
N6 C42 1.312(4) . ?
C5 H5 0.9300 . ?
C5 C31 1.381(3) . ?
N2 H2 0.8600 . ?
N2 C17 1.324(4) . ?
N2 C38 1.455(3) . ?
C7 C9 1.501(3) . ?
O12 C42 1.238(4) . ?
C8 H8 0.9300 . ?
C8 C11 1.374(4) . ?
C9 C47 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C12 1.369(4) . ?
C10 C16 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.386(3) . ?
C12 H12 0.9300 . ?
C13 C17 1.500(4) . ?
C13 C29 1.362(4) . ?
C13 C33 1.439(4) . ?
C14 C34 1.380(4) . ?
C14 C37 1.373(4) . ?
C14 C38 1.503(4) . ?
C15 C25 1.375(4) . ?
C15 C30 1.505(4) . ?
C15 C45 1.385(4) . ?
C16 C32 1.505(4) . ?
C18 C26 1.489(4) . ?
C19 C22 1.510(4) . ?
C19 C39 1.376(4) . ?
C19 C40 1.373(4) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8498 . ?
C20 H20 0.9300 . ?
C20 C34 1.371(4) . ?
C21 H21 0.9300 . ?
C21 C51 1.381(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C33 1.493(4) . ?
C24 H24 0.9300 . ?
C24 C37 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C28 1.366(4) . ?
C26 C27 1.452(4) . ?
C26 C50 1.367(4) . ?
C27 C42 1.500(4) . ?
C27 C46 1.361(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C35 1.504(3) . ?
C31 C48 1.372(9) . ?
C31 C55 1.450(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C49 1.368(4) . ?
C34 H34 0.9300 . ?
C35 O6 1.235(4) . ?
C36 H36 0.9300 . ?
C36 C40 1.367(4) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C43 1.374(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C45 1.358(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C52 1.390(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C51 1.387(4) . ?
C48 H48 0.9300 . ?
C48 C52 1.398(11) . ?
O13 H13A 0.8503 . ?
O13 H13B 0.8505 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.377(18) . ?
C54 C55 1.360(18) . ?
C53 H53 0.9300 . ?
C55 H55 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
O4 Zn2 O9 153.75(7) . 2_576 ?
O4 Zn2 O10 94.55(7) . 2_576 ?
O4 Zn2 O3 115.78(7) . . ?
O4 Zn2 N5 93.34(7) . . ?
O4 Zn2 N8 91.59(8) . 2_576 ?
O9 Zn2 O10 59.20(6) 2_576 2_576 ?
O9 Zn2 N8 88.27(7) 2_576 2_576 ?
O3 Zn2 O9 90.41(7) . 2_576 ?
O3 Zn2 O10 149.33(6) . 2_576 ?
O3 Zn2 N5 89.43(8) . . ?
O3 Zn2 N8 86.30(8) . 2_576 ?
N5 Zn2 O9 88.36(7) . 2_576 ?
N5 Zn2 O10 93.47(8) . 2_576 ?
N5 Zn2 N8 174.54(7) . 2_576 ?
N8 Zn2 O10 88.50(8) 2_576 2_576 ?
O1 Zn1 O5 137.05(9) . 2_666 ?
O1 Zn1 N1 93.90(7) . . ?
O1 Zn1 O2 121.98(8) . . ?
O1 Zn1 N4 93.73(8) . 2_666 ?
O5 Zn1 N1 88.82(8) 2_666 . ?
O5 Zn1 O2 100.97(9) 2_666 . ?
O5 Zn1 N4 90.46(8) 2_666 2_666 ?
N1 Zn1 N4 169.54(8) . 2_666 ?
O2 Zn1 N1 85.52(9) . . ?
O2 Zn1 N4 84.37(9) . 2_666 ?
C29 S1 C49 91.41(16) . . ?
C50 S2 C46 91.18(16) . . ?
C3 O1 Zn1 120.43(14) . . ?
C6 O4 Zn2 124.97(15) . . ?
C7 O9 Zn2 92.36(13) . 2_576 ?
C7 O10 Zn2 86.96(14) . 2_576 ?
C3 O3 Zn2 171.99(18) . . ?
C8 N5 Zn2 123.92(16) . . ?
C8 N5 C12 117.3(2) . . ?
C12 N5 Zn2 118.52(16) . . ?
C35 O5 Zn1 106.26(18) . 2_666 ?
C20 N1 Zn1 117.25(17) . . ?
C24 N1 Zn1 125.95(17) . . ?
C24 N1 C20 116.6(2) . . ?
C6 O2 Zn1 169.89(19) . . ?
C36 N8 Zn2 120.45(18) . 2_576 ?
C43 N8 Zn2 122.76(18) . 2_576 ?
C43 N8 C36 116.7(2) . . ?
C18 N7 H7 119.3 . . ?
C18 N7 C22 121.5(3) . . ?
C22 N7 H7 119.3 . . ?
C2 C1 H1 119.8 . . ?
C9 C1 H1 119.8 . . ?
C9 C1 C2 120.4(2) . . ?
C28 N4 Zn1 124.79(18) . 2_666 ?
C41 N4 Zn1 118.70(19) . 2_666 ?
C41 N4 C28 116.3(2) . . ?
C1 C2 C3 120.2(2) . . ?
C21 C2 C1 119.6(2) . . ?
C21 C2 C3 120.2(2) . . ?
C23 N3 H3 118.8 . . ?
C23 N3 C30 122.4(3) . . ?
C30 N3 H3 118.8 . . ?
O1 C3 C2 116.78(19) . . ?
O3 C3 O1 124.1(2) . . ?
O3 C3 C2 119.15(19) . . ?
C5 C4 C6 120.3(2) . . ?
C5 C4 C44 119.4(4) . . ?
C5 C4 C53 117.6(6) . . ?
C44 C4 C6 119.6(4) . . ?
C53 C4 C6 119.8(6) . . ?
C32 N6 H6 119.1 . . ?
C42 N6 H6 119.1 . . ?
C42 N6 C32 121.8(3) . . ?
C4 C5 H5 119.7 . . ?
C31 C5 C4 120.6(2) . . ?
C31 C5 H5 119.7 . . ?
C17 N2 H2 118.5 . . ?
C17 N2 C38 123.0(3) . . ?
C38 N2 H2 118.5 . . ?
O4 C6 C4 117.2(2) . . ?
O2 C6 O4 125.3(2) . . ?
O2 C6 C4 117.4(2) . . ?
O9 C7 Zn2 58.04(12) . 2_576 ?
O9 C7 O10 121.5(2) . . ?
O9 C7 C9 118.63(19) . . ?
O10 C7 Zn2 63.43(13) . 2_576 ?
O10 C7 C9 119.9(2) . . ?
C9 C7 Zn2 176.56(17) . 2_576 ?
N5 C8 H8 118.6 . . ?
N5 C8 C11 122.8(2) . . ?
C11 C8 H8 118.6 . . ?
C1 C9 C7 119.9(2) . . ?
C47 C9 C1 119.5(2) . . ?
C47 C9 C7 120.6(2) . . ?
C12 C10 H10 120.2 . . ?
C12 C10 C16 119.6(2) . . ?
C16 C10 H10 120.2 . . ?
C8 C11 H11 120.0 . . ?
C8 C11 C16 120.0(2) . . ?
C16 C11 H11 120.0 . . ?
N5 C12 C10 123.2(2) . . ?
N5 C12 H12 118.4 . . ?
C10 C12 H12 118.4 . . ?
C29 C13 C17 116.2(3) . . ?
C29 C13 C33 111.2(2) . . ?
C33 C13 C17 132.6(2) . . ?
C34 C14 C38 123.4(2) . . ?
C37 C14 C34 116.7(3) . . ?
C37 C14 C38 119.9(2) . . ?
C25 C15 C30 121.7(3) . . ?
C25 C15 C45 116.8(3) . . ?
C45 C15 C30 121.4(3) . . ?
C10 C16 C32 122.1(2) . . ?
C11 C16 C10 117.1(2) . . ?
C11 C16 C32 120.8(2) . . ?
O8 C17 N2 122.6(3) . . ?
O8 C17 C13 119.9(3) . . ?
N2 C17 C13 117.3(3) . . ?
O14 C18 N7 121.0(3) . . ?
O14 C18 C26 123.8(2) . . ?
N7 C18 C26 115.1(3) . . ?
C39 C19 C22 121.2(3) . . ?
C40 C19 C22 121.8(2) . . ?
C40 C19 C39 117.0(3) . . ?
H11A O11 H11B 104.5 . . ?
N1 C20 H20 118.2 . . ?
N1 C20 C34 123.5(2) . . ?
C34 C20 H20 118.2 . . ?
C2 C21 H21 120.0 . . ?
C51 C21 C2 119.9(2) . . ?
C51 C21 H21 120.0 . . ?
N7 C22 C19 113.1(2) . . ?
N7 C22 H22A 109.0 . . ?
N7 C22 H22B 109.0 . . ?
C19 C22 H22A 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O7 C23 N3 120.9(3) . . ?
O7 C23 C33 122.3(3) . . ?
N3 C23 C33 116.7(3) . . ?
N1 C24 H24 118.5 . . ?
N1 C24 C37 123.0(2) . . ?
C37 C24 H24 118.5 . . ?
C15 C25 H25 120.3 . . ?
C28 C25 C15 119.4(3) . . ?
C28 C25 H25 120.3 . . ?
C27 C26 C18 129.1(3) . . ?
C50 C26 C18 120.6(3) . . ?
C50 C26 C27 110.3(3) . . ?
C26 C27 C42 131.6(3) . . ?
C46 C27 C26 110.8(3) . . ?
C46 C27 C42 117.6(3) . . ?
N4 C28 C25 123.9(3) . . ?
N4 C28 H28 118.0 . . ?
C25 C28 H28 118.0 . . ?
S1 C29 H29 123.3 . . ?
C13 C29 S1 113.3(2) . . ?
C13 C29 H29 123.3 . . ?
N3 C30 C15 111.6(2) . . ?
N3 C30 H30A 109.3 . . ?
N3 C30 H30B 109.3 . . ?
C15 C30 H30A 109.3 . . ?
C15 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C5 C31 C35 119.7(2) . . ?
C5 C31 C55 117.7(5) . . ?
C48 C31 C5 119.6(4) . . ?
C48 C31 C35 119.9(4) . . ?
C55 C31 C35 119.9(6) . . ?
N6 C32 C16 114.6(2) . . ?
N6 C32 H32A 108.6 . . ?
N6 C32 H32B 108.6 . . ?
C16 C32 H32A 108.6 . . ?
C16 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C13 C33 C23 127.6(2) . . ?
C49 C33 C13 110.9(3) . . ?
C49 C33 C23 121.5(3) . . ?
C14 C34 H34 120.2 . . ?
C20 C34 C14 119.6(2) . . ?
C20 C34 H34 120.2 . . ?
O5 C35 C31 118.7(3) . . ?
O6 C35 O5 122.4(3) . . ?
O6 C35 C31 119.0(3) . . ?
N8 C36 H36 118.2 . . ?
N8 C36 C40 123.6(3) . . ?
C40 C36 H36 118.2 . . ?
C14 C37 H37 119.7 . . ?
C24 C37 C14 120.5(2) . . ?
C24 C37 H37 119.7 . . ?
N2 C38 C14 114.9(2) . . ?
N2 C38 H38A 108.6 . . ?
N2 C38 H38B 108.6 . . ?
C14 C38 H38A 108.6 . . ?
C14 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C19 C39 H39 120.1 . . ?
C43 C39 C19 119.9(3) . . ?
C43 C39 H39 120.1 . . ?
C19 C40 H40 120.2 . . ?
C36 C40 C19 119.7(3) . . ?
C36 C40 H40 120.2 . . ?
N4 C41 H41 118.3 . . ?
N4 C41 C45 123.4(3) . . ?
C45 C41 H41 118.3 . . ?
N6 C42 C27 118.7(3) . . ?
O12 C42 N6 121.4(3) . . ?
O12 C42 C27 119.9(3) . . ?
N8 C43 C39 123.2(3) . . ?
N8 C43 H43 118.4 . . ?
C39 C43 H43 118.4 . . ?
C4 C44 H44 120.5 . . ?
C52 C44 C4 119.1(8) . . ?
C52 C44 H44 120.5 . . ?
C15 C45 H45 120.0 . . ?
C41 C45 C15 120.1(3) . . ?
C41 C45 H45 120.0 . . ?
S2 C46 H46 123.1 . . ?
C27 C46 S2 113.8(3) . . ?
C27 C46 H46 123.1 . . ?
C9 C47 H47 119.9 . . ?
C9 C47 C51 120.2(2) . . ?
C51 C47 H47 119.9 . . ?
C31 C48 H48 120.0 . . ?
C31 C48 C52 119.9(7) . . ?
C52 C48 H48 120.0 . . ?
H13A O13 H13B 104.4 . . ?
S1 C49 H49 123.4 . . ?
C33 C49 S1 113.1(3) . . ?
C33 C49 H49 123.4 . . ?
S2 C50 H50 123.0 . . ?
C26 C50 S2 113.9(2) . . ?
C26 C50 H50 123.0 . . ?
C21 C51 C47 120.3(3) . . ?
C21 C51 H51 119.8 . . ?
C47 C51 H51 119.8 . . ?
C44 C52 C48 120.4(7) . . ?
C44 C52 H52 119.8 . . ?
C48 C52 H52 119.8 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C55 C54 C53 119.3(12) . . ?
C4 C53 H53 119.1 . . ?
C54 C53 C4 121.7(12) . . ?
C54 C53 H53 119.1 . . ?
C31 C55 H55 119.8 . . ?
C54 C55 C31 120.4(10) . . ?
C54 C55 H55 119.8 . . ?
C35 O6 Zn1 77.7(2) . 2_666 ?

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
Zn2 O4 C6 O2 -0.9(4) . . . . ?
Zn2 O4 C6 C4 -179.92(16) . . . . ?
Zn2 O9 C7 O10 -0.6(3) 2_576 . . . ?
Zn2 O9 C7 C9 179.0(2) 2_576 . . . ?
Zn2 O10 C7 O9 0.6(3) 2_576 . . . ?
Zn2 O10 C7 C9 -179.0(2) 2_576 . . . ?
Zn2 N5 C8 C11 -173.60(19) . . . . ?
Zn2 N5 C12 C10 174.1(2) . . . . ?
Zn2 N8 C36 C40 176.7(3) 2_576 . . . ?
Zn2 N8 C43 C39 -176.7(3) 2_576 . . . ?
Zn1 O1 C3 O3 10.6(3) . . . . ?
Zn1 O1 C3 C2 -168.36(15) . . . . ?
Zn1 O5 C35 C31 179.1(2) 2_666 . . . ?
Zn1 O5 C35 O6 -1.5(4) 2_666 . . . ?
Zn1 N1 C20 C34 173.4(3) . . . . ?
Zn1 N1 C24 C37 -172.3(2) . . . . ?
Zn1 O2 C6 O4 16.4(14) . . . . ?
Zn1 O2 C6 C4 -164.6(11) . . . . ?
Zn1 N4 C28 C25 -176.4(2) 2_666 . . . ?
Zn1 N4 C41 C45 176.4(3) 2_666 . . . ?
O9 C7 C9 C1 -6.2(4) . . . . ?
O9 C7 C9 C47 172.7(3) . . . . ?
O10 C7 C9 C1 173.5(2) . . . . ?
O10 C7 C9 C47 -7.6(4) . . . . ?
N5 C8 C11 C16 0.3(4) . . . . ?
O7 C23 C33 C13 -19.2(4) . . . . ?
O7 C23 C33 C49 160.0(3) . . . . ?
O14 C18 C26 C27 23.5(5) . . . . ?
O14 C18 C26 C50 -154.4(3) . . . . ?
O5 C35 O6 Zn1 1.1(3) . . . 2_666 ?
N1 C20 C34 C14 -0.3(5) . . . . ?
N1 C24 C37 C14 -0.8(5) . . . . ?
N8 C36 C40 C19 -0.2(5) . . . . ?
N7 C18 C26 C27 -159.3(3) . . . . ?
N7 C18 C26 C50 22.8(4) . . . . ?
C1 C2 C3 O1 -172.3(2) . . . . ?
C1 C2 C3 O3 8.7(3) . . . . ?
C1 C2 C21 C51 0.5(5) . . . . ?
C1 C9 C47 C51 -0.4(5) . . . . ?
N4 C41 C45 C15 -0.5(5) . . . . ?
C2 C1 C9 C7 -179.5(2) . . . . ?
C2 C1 C9 C47 1.6(4) . . . . ?
C2 C21 C51 C47 0.7(6) . . . . ?
N3 C23 C33 C13 162.3(3) . . . . ?
N3 C23 C33 C49 -18.5(4) . . . . ?
C3 C2 C21 C51 179.4(3) . . . . ?
C4 C5 C31 C35 179.0(3) . . . . ?
C4 C5 C31 C48 -11.4(5) . . . . ?
C4 C5 C31 C55 17.6(7) . . . . ?
C4 C44 C52 C48 4.0(10) . . . . ?
C5 C4 C6 O4 179.8(2) . . . . ?
C5 C4 C6 O2 0.7(4) . . . . ?
C5 C4 C44 C52 -6.6(8) . . . . ?
C5 C4 C53 C54 11.0(13) . . . . ?
C5 C31 C35 O5 11.5(5) . . . . ?
C5 C31 C35 O6 -167.9(3) . . . . ?
C5 C31 C48 C52 8.6(8) . . . . ?
C5 C31 C55 C54 -13.7(14) . . . . ?
C6 C4 C5 C31 -179.4(2) . . . . ?
C6 C4 C44 C52 -176.9(5) . . . . ?
C6 C4 C53 C54 174.1(9) . . . . ?
C7 C9 C47 C51 -179.3(3) . . . . ?
C8 N5 C12 C10 -0.3(4) . . . . ?
C8 C11 C16 C10 -1.2(4) . . . . ?
C8 C11 C16 C32 176.2(3) . . . . ?
C9 C1 C2 C3 179.5(2) . . . . ?
C9 C1 C2 C21 -1.7(4) . . . . ?
C9 C47 C51 C21 -0.8(6) . . . . ?
C10 C16 C32 N6 -13.9(4) . . . . ?
C11 C16 C32 N6 168.9(2) . . . . ?
C12 N5 C8 C11 0.5(4) . . . . ?
C12 C10 C16 C11 1.3(4) . . . . ?
C12 C10 C16 C32 -176.1(3) . . . . ?
C13 C33 C49 S1 0.3(4) . . . . ?
C15 C25 C28 N4 1.0(5) . . . . ?
C16 C10 C12 N5 -0.6(4) . . . . ?
C17 N2 C38 C14 96.7(3) . . . . ?
C17 C13 C29 S1 178.1(2) . . . . ?
C17 C13 C33 C23 1.2(5) . . . . ?
C17 C13 C33 C49 -178.1(3) . . . . ?
C18 N7 C22 C19 -98.9(3) . . . . ?
C18 C26 C27 C42 0.1(5) . . . . ?
C18 C26 C27 C46 -179.3(3) . . . . ?
C18 C26 C50 S2 179.1(2) . . . . ?
C19 C39 C43 N8 0.4(6) . . . . ?
C20 N1 C24 C37 1.9(5) . . . . ?
C21 C2 C3 O1 8.8(4) . . . . ?
C21 C2 C3 O3 -170.2(3) . . . . ?
C22 N7 C18 O14 6.9(4) . . . . ?
C22 N7 C18 C26 -170.3(2) . . . . ?
C22 C19 C39 C43 -180.0(3) . . . . ?
C22 C19 C40 C36 179.8(3) . . . . ?
C23 N3 C30 C15 92.1(3) . . . . ?
C23 C33 C49 S1 -179.0(2) . . . . ?
C24 N1 C20 C34 -1.3(5) . . . . ?
C25 C15 C30 N3 105.6(3) . . . . ?
C25 C15 C45 C41 -0.1(5) . . . . ?
C26 C27 C42 N6 -17.6(5) . . . . ?
C26 C27 C42 O12 163.5(3) . . . . ?
C26 C27 C46 S2 1.1(4) . . . . ?
C27 C26 C50 S2 0.8(4) . . . . ?
C28 N4 C41 C45 1.3(5) . . . . ?
C29 S1 C49 C33 -0.4(3) . . . . ?
C29 C13 C17 O8 27.4(4) . . . . ?
C29 C13 C17 N2 -148.7(3) . . . . ?
C29 C13 C33 C23 179.3(3) . . . . ?
C29 C13 C33 C49 0.0(4) . . . . ?
C30 N3 C23 O7 0.6(4) . . . . ?
C30 N3 C23 C33 179.1(2) . . . . ?
C30 C15 C25 C28 -179.3(3) . . . . ?
C30 C15 C45 C41 179.1(3) . . . . ?
C31 C35 O6 Zn1 -179.5(3) . . . 2_666 ?
C31 C48 C52 C44 -5.0(10) . . . . ?
C32 N6 C42 O12 -3.7(5) . . . . ?
C32 N6 C42 C27 177.3(3) . . . . ?
C33 C13 C17 O8 -154.7(3) . . . . ?
C33 C13 C17 N2 29.2(4) . . . . ?
C33 C13 C29 S1 -0.3(3) . . . . ?
C34 C14 C37 C24 -0.8(5) . . . . ?
C34 C14 C38 N2 -3.6(5) . . . . ?
C35 C31 C48 C52 178.2(5) . . . . ?
C35 C31 C55 C54 -175.1(9) . . . . ?
C36 N8 C43 C39 -0.6(5) . . . . ?
C37 C14 C34 C20 1.4(5) . . . . ?
C37 C14 C38 N2 175.6(3) . . . . ?
C38 N2 C17 O8 -0.3(4) . . . . ?
C38 N2 C17 C13 175.7(2) . . . . ?
C38 C14 C34 C20 -179.4(3) . . . . ?
C38 C14 C37 C24 179.9(3) . . . . ?
C39 C19 C22 N7 -106.3(3) . . . . ?
C39 C19 C40 C36 0.0(5) . . . . ?
C40 C19 C22 N7 73.8(4) . . . . ?
C40 C19 C39 C43 -0.1(5) . . . . ?
C41 N4 C28 C25 -1.6(5) . . . . ?
C42 N6 C32 C16 -87.2(3) . . . . ?
C42 C27 C46 S2 -178.4(3) . . . . ?
C43 N8 C36 C40 0.5(5) . . . . ?
C44 C4 C5 C31 10.4(5) . . . . ?
C44 C4 C6 O4 -10.0(5) . . . . ?
C44 C4 C6 O2 170.9(4) . . . . ?
C45 C15 C25 C28 -0.1(5) . . . . ?
C45 C15 C30 N3 -73.6(4) . . . . ?
C46 S2 C50 C26 -0.2(3) . . . . ?
C46 C27 C42 N6 161.7(3) . . . . ?
C46 C27 C42 O12 -17.2(5) . . . . ?
C48 C31 C35 O5 -158.1(4) . . . . ?
C48 C31 C35 O6 22.6(6) . . . . ?
C49 S1 C29 C13 0.4(3) . . . . ?
C50 S2 C46 C27 -0.5(3) . . . . ?
C50 C26 C27 C42 178.1(3) . . . . ?
C50 C26 C27 C46 -1.2(4) . . . . ?
C53 C4 C5 C31 -16.3(7) . . . . ?
C53 C4 C6 O4 17.1(6) . . . . ?
C53 C4 C6 O2 -162.0(6) . . . . ?
C53 C54 C55 C31 8.7(18) . . . . ?
C55 C31 C35 O5 172.5(6) . . . . ?
C55 C31 C35 O6 -6.9(7) . . . . ?
C55 C54 C53 C4 -7.4(18) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2089164'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N4 O6 S Zn'
_chemical_formula_sum            'C27 H22 N4 O6 S Zn'
_chemical_formula_weight         595.91
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0385(10)
_cell_length_b                   11.1557(12)
_cell_length_c                   12.4792(13)
_cell_angle_alpha                79.339(2)
_cell_angle_beta                 80.212(2)
_cell_angle_gamma                68.539(2)
_cell_volume                     1270.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2661
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7430
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3735
_reflns_number_total             4687
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.021
_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)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O3, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O3(0.5) O10(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C3(H3A), C5(H5), C10(H10), C12(H12), C13(H13), C15(H15),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.30571(3) 0.03333(3) 0.60256(3) 0.02848(13) Uani 1 1 d . . . . .
S1 S -0.04992(10) 0.75024(9) -0.15800(7) 0.0518(2) Uani 1 1 d . . . . .
O1 O 0.45058(19) 0.0524(2) 0.68432(16) 0.0356(5) Uani 1 1 d . . . . .
O2 O 0.6216(2) 0.0397(2) 0.54488(17) 0.0489(6) Uani 1 1 d . . . . .
O3 O 1.091(2) 0.0275(18) 0.598(2) 0.033(3) Uani 0.5 1 d . U P A 1
O4 O 0.2390(2) 0.5618(2) 0.10298(18) 0.0498(6) Uani 1 1 d . . . . .
N1 N -0.3594(2) 0.1722(2) 0.32917(19) 0.0332(6) Uani 1 1 d . . . . .
O5 O 1.1317(2) 0.0776(2) 0.7553(2) 0.0573(7) Uani 1 1 d . . . . .
O6 O -0.2352(2) 0.6500(3) 0.2246(2) 0.0570(7) Uani 1 1 d . . . . .
N2 N 0.2483(3) 0.2286(2) 0.51231(19) 0.0357(6) Uani 1 1 d . . . . .
N3 N 0.0481(3) 0.6282(2) 0.2295(2) 0.0397(6) Uani 1 1 d . . . . .
H3 H -0.044165 0.653513 0.243288 0.048 Uiso 1 1 calc R U . . .
N4 N -0.3321(3) 0.5897(3) 0.1027(2) 0.0431(7) Uani 1 1 d . . . . .
H4 H -0.324509 0.573151 0.036858 0.052 Uiso 1 1 calc R U . . .
C1 C 0.6706(3) 0.0645(3) 0.7159(2) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.5749(3) 0.0501(3) 0.6419(2) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.8104(3) 0.0595(3) 0.6741(2) 0.0261(6) Uani 1 1 d . . . . .
H3A H 0.843658 0.048231 0.601132 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8996(3) 0.0714(3) 0.7425(2) 0.0295(6) Uani 1 1 d . . . . .
C5 C 0.6223(3) 0.0803(3) 0.8251(2) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.529030 0.083699 0.852432 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0108(3) 0.6579(3) 0.0382(2) 0.0321(7) Uani 1 1 d . . . . .
C7 C 0.1073(3) 0.6103(3) 0.1278(2) 0.0346(7) Uani 1 1 d . . . . .
C8 C -0.1351(3) 0.6660(3) 0.0365(2) 0.0344(7) Uani 1 1 d . . . . .
C9 C 1.0518(3) 0.0627(3) 0.6965(3) 0.0374(7) Uani 1 1 d . U . . .
C10 C 0.8498(3) 0.0865(3) 0.8511(2) 0.0342(7) Uani 1 1 d . . . . .
H10 H 0.910538 0.093752 0.896278 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1719(3) 0.4740(3) 0.3844(2) 0.0335(7) Uani 1 1 d . . . . .
C12 C 0.3044(3) 0.3175(3) 0.5216(3) 0.0408(8) Uani 1 1 d . . . . .
H12 H 0.369782 0.296748 0.572510 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0677(3) 0.6996(3) -0.0626(3) 0.0402(8) Uani 1 1 d . . . . .
H13 H 0.161425 0.700277 -0.077459 0.048 Uiso 1 1 calc R U . . .
C14 C -0.4179(3) 0.4319(3) 0.2349(3) 0.0384(7) Uani 1 1 d . . . . .
C15 C -0.4562(3) 0.2291(3) 0.2581(2) 0.0392(8) Uani 1 1 d . . . . .
H15 H -0.504811 0.180338 0.239825 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7115(3) 0.0913(3) 0.8946(2) 0.0358(7) Uani 1 1 d . . . . .
C17 C -0.2355(3) 0.6335(3) 0.1303(3) 0.0389(7) Uani 1 1 d . . . . .
C18 C 0.2705(3) 0.4378(3) 0.4598(3) 0.0438(8) Uani 1 1 d . . . . .
H18 H 0.314155 0.495314 0.468730 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1336(4) 0.6067(3) 0.3183(3) 0.0434(8) Uani 1 1 d . . . . .
H19A H 0.081384 0.670581 0.367617 0.052 Uiso 1 1 calc R U . . .
H19B H 0.222199 0.622364 0.287729 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1125(3) 0.3834(3) 0.3756(3) 0.0430(8) Uani 1 1 d . . . . .
H20 H 0.045124 0.402932 0.326440 0.052 Uiso 1 1 calc R U . . .
C21 C -0.4882(3) 0.3561(3) 0.2103(3) 0.0437(8) Uani 1 1 d . . . . .
H21 H -0.557260 0.391219 0.161327 0.052 Uiso 1 1 calc R U . . .
C22 C -0.4492(3) 0.5698(3) 0.1824(3) 0.0496(9) Uani 1 1 d . . . . .
H22A H -0.535533 0.596968 0.145949 0.060 Uiso 1 1 calc R U . . .
H22B H -0.468428 0.624593 0.239203 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1526(4) 0.2642(3) 0.4392(3) 0.0459(8) Uani 1 1 d . . . . .
H23 H 0.111058 0.204800 0.431166 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1772(4) 0.7142(3) -0.0659(3) 0.0464(8) Uani 1 1 d . . . . .
H24 H -0.268127 0.725966 -0.083157 0.056 Uiso 1 1 calc R U . . .
C25 C -0.2928(4) 0.2464(3) 0.3542(3) 0.0469(9) Uani 1 1 d . . . . .
H25 H -0.225792 0.209315 0.404703 0.056 Uiso 1 1 calc R U . . .
C26 C -0.3174(4) 0.3722(3) 0.3103(3) 0.0488(9) Uani 1 1 d . . . . .
H26 H -0.267315 0.418642 0.330435 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6584(4) 0.1079(4) 1.0131(3) 0.0628(11) Uani 1 1 d . . . . .
H27A H 0.663595 0.187500 1.027629 0.094 Uiso 1 1 calc R U . . .
H27B H 0.717424 0.036122 1.059221 0.094 Uiso 1 1 calc R U . . .
H27C H 0.560418 0.110553 1.027939 0.094 Uiso 1 1 calc R U . . .
O10 O 1.096(3) 0.0556(18) 0.601(2) 0.040(4) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0032(18) . ?
Zn1 O2 2.060(2) 2_656 ?
Zn1 O3 2.19(2) 1_455 ?
Zn1 N1 2.191(3) 2_556 ?
Zn1 O5 2.348(2) 1_455 ?
Zn1 N2 2.177(3) . ?
Zn1 O10 2.03(2) 1_455 ?
S1 C13 1.695(3) . ?
S1 C24 1.679(4) . ?
O1 C2 1.263(3) . ?
O2 C2 1.232(3) . ?
O3 C9 1.31(3) . ?
O4 C7 1.239(4) . ?
N1 C15 1.329(3) . ?
N1 C25 1.342(4) . ?
O5 C9 1.245(4) . ?
O6 C17 1.224(4) . ?
N2 C12 1.337(4) . ?
N2 C23 1.340(4) . ?
N3 H3 0.8600 . ?
N3 C7 1.325(4) . ?
N3 C19 1.447(4) . ?
N4 H4 0.8600 . ?
N4 C17 1.349(4) . ?
N4 C22 1.460(4) . ?
C1 C2 1.508(3) . ?
C1 C3 1.395(4) . ?
C1 C5 1.388(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(4) . ?
C4 C9 1.513(4) . ?
C4 C10 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C16 1.397(4) . ?
C6 C7 1.499(4) . ?
C6 C8 1.438(4) . ?
C6 C13 1.363(4) . ?
C8 C17 1.492(5) . ?
C8 C24 1.366(4) . ?
C9 O10 1.21(3) . ?
C10 H10 0.9300 . ?
C10 C16 1.388(4) . ?
C11 C18 1.382(4) . ?
C11 C19 1.503(4) . ?
C11 C20 1.376(4) . ?
C12 H12 0.9300 . ?
C12 C18 1.372(5) . ?
C13 H13 0.9300 . ?
C14 C21 1.383(4) . ?
C14 C22 1.495(5) . ?
C14 C26 1.395(4) . ?
C15 H15 0.9300 . ?
C15 C21 1.373(4) . ?
C16 C27 1.505(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C23 1.374(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.356(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 117.72(8) . 2_656 ?
O1 Zn1 O3 150.3(7) . 1_455 ?
O1 Zn1 N1 91.41(8) . 2_556 ?
O1 Zn1 O5 90.34(8) . 1_455 ?
O1 Zn1 N2 95.53(9) . . ?
O1 Zn1 O10 146.3(7) . 1_455 ?
O2 Zn1 O3 91.2(6) 2_656 1_455 ?
O2 Zn1 N1 83.52(9) 2_656 2_556 ?
O2 Zn1 O5 150.35(8) 2_656 1_455 ?
O2 Zn1 N2 88.74(9) 2_656 . ?
O3 Zn1 O5 60.0(7) 1_455 1_455 ?
N1 Zn1 O3 84.9(5) 2_556 1_455 ?
N1 Zn1 O5 86.61(9) 2_556 1_455 ?
N2 Zn1 O3 91.6(5) . 1_455 ?
N2 Zn1 N1 171.39(8) . 2_556 ?
N2 Zn1 O5 98.41(9) . 1_455 ?
O10 Zn1 N2 84.9(6) 1_455 . ?
C24 S1 C13 91.21(16) . . ?
C2 O1 Zn1 123.92(17) . . ?
C2 O2 Zn1 162.3(2) . 2_656 ?
C9 O3 Zn1 89.6(11) . 1_655 ?
C15 N1 Zn1 121.9(2) . 2_556 ?
C15 N1 C25 116.3(3) . . ?
C25 N1 Zn1 121.7(2) . 2_556 ?
C9 O5 Zn1 84.4(2) . 1_655 ?
C12 N2 Zn1 124.92(19) . . ?
C12 N2 C23 116.0(3) . . ?
C23 N2 Zn1 119.1(2) . . ?
C7 N3 H3 118.9 . . ?
C7 N3 C19 122.1(3) . . ?
C19 N3 H3 118.9 . . ?
C17 N4 H4 119.3 . . ?
C17 N4 C22 121.3(3) . . ?
C22 N4 H4 119.3 . . ?
C3 C1 C2 119.4(2) . . ?
C5 C1 C2 120.8(2) . . ?
C5 C1 C3 119.8(2) . . ?
O1 C2 C1 116.8(2) . . ?
O2 C2 O1 124.9(2) . . ?
O2 C2 C1 118.2(2) . . ?
C1 C3 H3A 120.3 . . ?
C4 C3 C1 119.5(2) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C9 118.7(3) . . ?
C10 C4 C3 119.9(3) . . ?
C10 C4 C9 121.4(3) . . ?
C1 C5 H5 119.5 . . ?
C1 C5 C16 121.1(2) . . ?
C16 C5 H5 119.5 . . ?
C8 C6 C7 131.8(3) . . ?
C13 C6 C7 117.0(3) . . ?
C13 C6 C8 111.3(3) . . ?
O4 C7 N3 123.1(3) . . ?
O4 C7 C6 118.7(3) . . ?
N3 C7 C6 118.2(3) . . ?
C6 C8 C17 127.8(3) . . ?
C24 C8 C6 110.5(3) . . ?
C24 C8 C17 121.7(3) . . ?
O3 C9 Zn1 59.4(9) . 1_655 ?
O3 C9 C4 114.2(9) . . ?
O5 C9 Zn1 66.50(17) . 1_655 ?
O5 C9 O3 125.8(10) . . ?
O5 C9 C4 119.7(3) . . ?
C4 C9 Zn1 173.4(2) . 1_655 ?
O10 C9 O5 116.9(11) . . ?
O10 C9 C4 122.9(11) . . ?
C4 C10 H10 119.2 . . ?
C4 C10 C16 121.7(2) . . ?
C16 C10 H10 119.2 . . ?
C18 C11 C19 120.2(3) . . ?
C20 C11 C18 116.4(3) . . ?
C20 C11 C19 123.5(3) . . ?
N2 C12 H12 118.3 . . ?
N2 C12 C18 123.4(3) . . ?
C18 C12 H12 118.3 . . ?
S1 C13 H13 123.5 . . ?
C6 C13 S1 113.1(2) . . ?
C6 C13 H13 123.5 . . ?
C21 C14 C22 121.1(3) . . ?
C21 C14 C26 116.2(3) . . ?
C26 C14 C22 122.7(3) . . ?
N1 C15 H15 118.3 . . ?
N1 C15 C21 123.5(3) . . ?
C21 C15 H15 118.3 . . ?
C5 C16 C27 120.8(3) . . ?
C10 C16 C5 118.1(3) . . ?
C10 C16 C27 121.2(3) . . ?
O6 C17 N4 122.1(3) . . ?
O6 C17 C8 123.1(3) . . ?
N4 C17 C8 114.8(3) . . ?
C11 C18 H18 119.8 . . ?
C12 C18 C11 120.4(3) . . ?
C12 C18 H18 119.8 . . ?
N3 C19 C11 116.0(3) . . ?
N3 C19 H19A 108.3 . . ?
N3 C19 H19B 108.3 . . ?
C11 C19 H19A 108.3 . . ?
C11 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C11 C20 H20 120.0 . . ?
C23 C20 C11 120.1(3) . . ?
C23 C20 H20 120.0 . . ?
C14 C21 H21 119.9 . . ?
C15 C21 C14 120.1(3) . . ?
C15 C21 H21 119.9 . . ?
N4 C22 C14 113.5(3) . . ?
N4 C22 H22A 108.9 . . ?
N4 C22 H22B 108.9 . . ?
C14 C22 H22A 108.9 . . ?
C14 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N2 C23 C20 123.7(3) . . ?
N2 C23 H23 118.1 . . ?
C20 C23 H23 118.1 . . ?
S1 C24 H24 123.0 . . ?
C8 C24 S1 113.9(2) . . ?
C8 C24 H24 123.0 . . ?
N1 C25 H25 118.0 . . ?
N1 C25 C26 123.9(3) . . ?
C26 C25 H25 118.0 . . ?
C14 C26 H26 120.1 . . ?
C25 C26 C14 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 O10 Zn1 101.0(14) . 1_655 ?

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 C2 O2 2.2(4) . . . . ?
Zn1 O1 C2 C1 -179.37(17) . . . . ?
Zn1 O2 C2 O1 -66.6(7) 2_656 . . . ?
Zn1 O2 C2 C1 115.0(6) 2_656 . . . ?
Zn1 O3 C9 O5 -4.4(12) 1_655 . . . ?
Zn1 O3 C9 C4 -178.0(3) 1_655 . . . ?
Zn1 N1 C15 C21 -177.2(2) 2_556 . . . ?
Zn1 N1 C25 C26 176.8(3) 2_556 . . . ?
Zn1 O5 C9 O3 4.1(11) 1_655 . . . ?
Zn1 O5 C9 C4 177.4(3) 1_655 . . . ?
Zn1 O5 C9 O10 -10.2(11) 1_655 . . . ?
Zn1 N2 C12 C18 177.0(2) . . . . ?
Zn1 N2 C23 C20 -177.8(3) . . . . ?
N1 C15 C21 C14 0.3(5) . . . . ?
N1 C25 C26 C14 0.5(6) . . . . ?
O5 C9 O10 Zn1 12.1(12) . . . 1_655 ?
N2 C12 C18 C11 1.2(5) . . . . ?
C1 C3 C4 C9 178.7(2) . . . . ?
C1 C3 C4 C10 0.8(4) . . . . ?
C1 C5 C16 C10 0.3(5) . . . . ?
C1 C5 C16 C27 -179.7(3) . . . . ?
C2 C1 C3 C4 -179.3(2) . . . . ?
C2 C1 C5 C16 178.8(3) . . . . ?
C3 C1 C2 O1 178.4(2) . . . . ?
C3 C1 C2 O2 -3.0(4) . . . . ?
C3 C1 C5 C16 -0.1(4) . . . . ?
C3 C4 C9 O3 -8.4(10) . . . . ?
C3 C4 C9 O5 177.6(3) . . . . ?
C3 C4 C9 O10 5.7(12) . . . . ?
C3 C4 C10 C16 -0.5(4) . . . . ?
C4 C9 O10 Zn1 -175.8(3) . . . 1_655 ?
C4 C10 C16 C5 0.0(5) . . . . ?
C4 C10 C16 C27 -180.0(3) . . . . ?
C5 C1 C2 O1 -0.4(4) . . . . ?
C5 C1 C2 O2 178.1(3) . . . . ?
C5 C1 C3 C4 -0.5(4) . . . . ?
C6 C8 C17 O6 33.4(5) . . . . ?
C6 C8 C17 N4 -149.5(3) . . . . ?
C6 C8 C24 S1 -0.4(3) . . . . ?
C7 N3 C19 C11 -93.4(4) . . . . ?
C7 C6 C8 C17 3.5(5) . . . . ?
C7 C6 C8 C24 -178.7(3) . . . . ?
C7 C6 C13 S1 179.6(2) . . . . ?
C8 C6 C7 O4 149.7(3) . . . . ?
C8 C6 C7 N3 -33.7(5) . . . . ?
C8 C6 C13 S1 0.9(3) . . . . ?
C9 C4 C10 C16 -178.3(3) . . . . ?
C10 C4 C9 O3 169.5(10) . . . . ?
C10 C4 C9 O5 -4.6(5) . . . . ?
C10 C4 C9 O10 -176.4(11) . . . . ?
C11 C20 C23 N2 0.3(5) . . . . ?
C12 N2 C23 C20 0.4(5) . . . . ?
C13 S1 C24 C8 0.8(3) . . . . ?
C13 C6 C7 O4 -28.6(4) . . . . ?
C13 C6 C7 N3 147.9(3) . . . . ?
C13 C6 C8 C17 -178.1(3) . . . . ?
C13 C6 C8 C24 -0.3(4) . . . . ?
C15 N1 C25 C26 -1.1(5) . . . . ?
C17 N4 C22 C14 -97.4(4) . . . . ?
C17 C8 C24 S1 177.5(2) . . . . ?
C18 C11 C19 N3 170.3(3) . . . . ?
C18 C11 C20 C23 -0.4(5) . . . . ?
C19 N3 C7 O4 7.4(5) . . . . ?
C19 N3 C7 C6 -169.0(3) . . . . ?
C19 C11 C18 C12 179.1(3) . . . . ?
C19 C11 C20 C23 -179.7(3) . . . . ?
C20 C11 C18 C12 -0.3(5) . . . . ?
C20 C11 C19 N3 -10.4(4) . . . . ?
C21 C14 C22 N4 -109.0(4) . . . . ?
C21 C14 C26 C25 0.5(5) . . . . ?
C22 N4 C17 O6 5.2(5) . . . . ?
C22 N4 C17 C8 -172.0(3) . . . . ?
C22 C14 C21 C15 179.0(3) . . . . ?
C22 C14 C26 C25 -179.3(3) . . . . ?
C23 N2 C12 C18 -1.2(5) . . . . ?
C24 S1 C13 C6 -1.0(3) . . . . ?
C24 C8 C17 O6 -144.2(3) . . . . ?
C24 C8 C17 N4 32.9(4) . . . . ?
C25 N1 C15 C21 0.7(4) . . . . ?
C26 C14 C21 C15 -0.9(5) . . . . ?
C26 C14 C22 N4 70.8(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_3
_database_code_depnum_ccdc_archive 'CCDC 2089165'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N4 O7 S Zn'
_chemical_formula_sum            'C26 H20 N4 O7 S Zn'
_chemical_formula_weight         597.89
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8851(8)
_cell_length_b                   10.8960(8)
_cell_length_c                   12.2041(10)
_cell_angle_alpha                82.082(2)
_cell_angle_beta                 80.528(2)
_cell_angle_gamma                68.643(2)
_cell_volume                     1203.18(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1376
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7028
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.129
_diffrn_reflns_theta_max         25.129
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3233
_reflns_number_total             4300
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.004
_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)+(0.0322P)²+0.1699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A), C2(H2), C5(H5), C6(H6), C7(H7), C13(H13), C17(H17), C18(H18),
  C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.81880(4) 1.03152(4) 0.09989(3) 0.02226(12) Uani 1 1 d . . . . .
S1 S 0.54927(13) 0.25467(10) 0.65700(8) 0.0442(3) Uani 1 1 d . . . . .
O1 O -0.0300(2) 1.0508(2) 0.17771(17) 0.0293(6) Uani 1 1 d . . . . .
O2 O 0.6074(2) 1.0744(2) 0.15106(17) 0.0292(6) Uani 1 1 d . . . . .
O3 O 0.1587(3) 1.0449(2) 0.04776(17) 0.0320(6) Uani 1 1 d . . . . .
O4 O 0.1417(3) 1.0684(3) 0.53440(17) 0.0433(7) Uani 1 1 d . . . . .
H4 H 0.205681 1.046451 0.575650 0.065 Uiso 1 1 calc R U . . .
O5 O 0.6429(3) 1.0288(3) 0.32961(19) 0.0432(7) Uani 1 1 d . . . . .
O6 O 0.2573(3) 0.4331(2) 0.39491(19) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.2337(3) 0.7725(3) -0.0074(2) 0.0281(7) Uani 1 1 d . . . . .
O7 O 0.7391(3) 0.3425(3) 0.2682(2) 0.0464(7) Uani 1 1 d . . . . .
N2 N 0.8679(3) 0.8278(3) 0.1714(2) 0.0262(7) Uani 1 1 d . . . . .
N3 N 0.4524(3) 0.3677(3) 0.2636(2) 0.0315(7) Uani 1 1 d . . . . .
H3 H 0.546090 0.343225 0.248524 0.038 Uiso 1 1 calc R U . . .
N4 N 0.8365(3) 0.4074(3) 0.3940(2) 0.0354(7) Uani 1 1 d . . . . .
H4A H 0.827098 0.426573 0.461469 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1821(3) 1.0639(3) 0.2333(2) 0.0186(7) Uani 1 1 d . . . . .
C2 C 0.3232(3) 1.0654(3) 0.2031(2) 0.0212(7) Uani 1 1 d . . . . .
H2 H 0.362633 1.064841 0.128472 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0969(4) 1.0523(3) 0.1457(2) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.4057(3) 1.0678(3) 0.2842(2) 0.0199(7) Uani 1 1 d . . . . .
C5 C 0.1721(4) 0.6843(3) -0.0138(3) 0.0298(8) Uani 1 1 d . . . . .
H5 H 0.098730 0.706629 -0.059578 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1217(4) 1.0662(3) 0.3449(2) 0.0243(8) Uani 1 1 d . . . . .
H6 H 0.027125 1.065384 0.365255 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3450(4) 1.0701(3) 0.3954(2) 0.0240(8) Uani 1 1 d . . . . .
H7 H 0.399583 1.071958 0.450005 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4888(4) 0.3409(3) 0.4589(3) 0.0265(8) Uani 1 1 d . . . . .
C9 C 0.5645(4) 1.0554(3) 0.2546(3) 0.0234(7) Uani 1 1 d . . . . .
C10 C 0.2042(4) 1.0696(3) 0.4253(2) 0.0255(8) Uani 1 1 d . . . . .
C11 C 0.3914(4) 0.3865(3) 0.3694(3) 0.0277(8) Uani 1 1 d . . . . .
C12 C 0.6376(4) 0.3304(3) 0.4596(3) 0.0274(8) Uani 1 1 d . . . . .
C13 C 0.4299(4) 0.3034(3) 0.5611(3) 0.0317(9) Uani 1 1 d . . . . .
H13 H 0.334242 0.304435 0.576557 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3212(4) 0.5226(3) 0.1120(2) 0.0252(8) Uani 1 1 d . . . . .
C15 C 0.9221(4) 0.5674(3) 0.2655(3) 0.0308(8) Uani 1 1 d . . . . .
C16 C 0.3650(4) 0.3876(3) 0.1742(3) 0.0339(9) Uani 1 1 d . . . . .
H16A H 0.276626 0.369469 0.205121 0.041 Uiso 1 1 calc R U . . .
H16B H 0.419231 0.322935 0.121071 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9566(4) 0.7754(3) 0.2496(3) 0.0319(9) Uani 1 1 d . . . . .
H17 H 1.000933 0.827658 0.272878 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2118(4) 0.5613(3) 0.0441(3) 0.0304(8) Uani 1 1 d . . . . .
H18 H 0.164184 0.503613 0.037318 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3866(4) 0.6137(3) 0.1181(3) 0.0337(9) Uani 1 1 d . . . . .
H19 H 0.461998 0.592597 0.161773 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7399(4) 0.3609(3) 0.3643(3) 0.0308(8) Uani 1 1 d . . . . .
C21 C 0.9562(4) 0.4259(3) 0.3150(3) 0.0409(10) Uani 1 1 d . . . . .
H21A H 0.977674 0.368821 0.255328 0.049 Uiso 1 1 calc R U . . .
H21B H 1.042985 0.399778 0.352493 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3398(4) 0.7358(4) 0.0592(3) 0.0370(9) Uani 1 1 d . . . . .
H22 H 0.384026 0.796030 0.065868 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9865(4) 0.6476(4) 0.2982(3) 0.0360(9) Uani 1 1 d . . . . .
H23 H 1.049521 0.615768 0.352637 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8028(4) 0.7507(4) 0.1423(3) 0.0359(9) Uani 1 1 d . . . . .
H24 H 0.738173 0.785576 0.089195 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8266(4) 0.6231(3) 0.1869(3) 0.0366(9) Uani 1 1 d . . . . .
H25 H 0.778241 0.573995 0.164028 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6820(4) 0.2848(3) 0.5628(3) 0.0380(9) Uani 1 1 d . . . . .
H26 H 0.774989 0.271857 0.579388 0.046 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 1.983(2) 1_655 ?
Zn1 O2 1.979(2) . ?
Zn1 O3 2.034(2) 2_675 ?
Zn1 N1 2.196(3) 2_675 ?
Zn1 N2 2.179(3) . ?
S1 C13 1.694(4) . ?
S1 C26 1.692(4) . ?
O1 C3 1.256(4) . ?
O2 C9 1.279(3) . ?
O3 C3 1.249(3) . ?
O4 H4 0.8200 . ?
O4 C10 1.373(3) . ?
O5 C9 1.232(4) . ?
O6 C11 1.237(4) . ?
N1 C5 1.328(4) . ?
N1 C22 1.343(4) . ?
O7 C20 1.218(4) . ?
N2 C17 1.329(4) . ?
N2 C24 1.339(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.341(4) . ?
N3 C16 1.447(4) . ?
N4 H4A 0.8600 . ?
N4 C20 1.347(4) . ?
N4 C21 1.455(4) . ?
C1 C2 1.388(4) . ?
C1 C3 1.509(4) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C4 1.390(4) . ?
C4 C7 1.390(4) . ?
C4 C9 1.512(4) . ?
C5 H5 0.9300 . ?
C5 C18 1.377(4) . ?
C6 H6 0.9300 . ?
C6 C10 1.388(4) . ?
C7 H7 0.9300 . ?
C7 C10 1.381(4) . ?
C8 C11 1.488(4) . ?
C8 C12 1.434(5) . ?
C8 C13 1.362(4) . ?
C12 C20 1.496(5) . ?
C12 C26 1.370(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.505(4) . ?
C14 C18 1.380(4) . ?
C14 C19 1.382(4) . ?
C15 C21 1.512(4) . ?
C15 C23 1.384(5) . ?
C15 C25 1.378(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C23 1.381(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C22 1.378(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.371(5) . ?
C25 H25 0.9300 . ?
C26 H26 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
O1 Zn1 O3 129.41(9) 1_655 2_675 ?
O1 Zn1 N1 95.12(10) 1_655 2_675 ?
O1 Zn1 N2 90.78(10) 1_655 . ?
O2 Zn1 O1 128.32(9) . 1_655 ?
O2 Zn1 O3 102.21(9) . 2_675 ?
O2 Zn1 N1 88.56(9) . 2_675 ?
O2 Zn1 N2 91.57(10) . . ?
O3 Zn1 N1 87.67(9) 2_675 2_675 ?
O3 Zn1 N2 84.86(9) 2_675 . ?
N2 Zn1 N1 172.37(10) . 2_675 ?
C26 S1 C13 91.63(17) . . ?
C3 O1 Zn1 133.2(2) . 1_455 ?
C9 O2 Zn1 119.6(2) . . ?
C3 O3 Zn1 145.6(2) . 2_675 ?
C10 O4 H4 109.5 . . ?
C5 N1 Zn1 125.5(2) . 2_675 ?
C5 N1 C22 116.4(3) . . ?
C22 N1 Zn1 118.1(2) . 2_675 ?
C17 N2 Zn1 122.5(2) . . ?
C17 N2 C24 116.4(3) . . ?
C24 N2 Zn1 121.0(2) . . ?
C11 N3 H3 119.1 . . ?
C11 N3 C16 121.8(3) . . ?
C16 N3 H3 119.1 . . ?
C20 N4 H4A 119.1 . . ?
C20 N4 C21 121.9(3) . . ?
C21 N4 H4A 119.1 . . ?
C2 C1 C3 119.9(3) . . ?
C2 C1 C6 120.2(3) . . ?
C6 C1 C3 119.8(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C4 120.2(3) . . ?
C4 C2 H2 119.9 . . ?
O1 C3 C1 117.2(3) . . ?
O3 C3 O1 125.7(3) . . ?
O3 C3 C1 117.1(3) . . ?
C2 C4 C9 121.0(3) . . ?
C7 C4 C2 119.4(3) . . ?
C7 C4 C9 119.4(3) . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C18 123.1(3) . . ?
C18 C5 H5 118.4 . . ?
C1 C6 H6 120.3 . . ?
C10 C6 C1 119.3(3) . . ?
C10 C6 H6 120.3 . . ?
C4 C7 H7 119.8 . . ?
C10 C7 C4 120.4(3) . . ?
C10 C7 H7 119.8 . . ?
C12 C8 C11 131.9(3) . . ?
C13 C8 C11 116.7(3) . . ?
C13 C8 C12 111.4(3) . . ?
O2 C9 C4 116.2(3) . . ?
O5 C9 O2 124.6(3) . . ?
O5 C9 C4 119.2(3) . . ?
O4 C10 C6 117.3(3) . . ?
O4 C10 C7 122.2(3) . . ?
C7 C10 C6 120.5(3) . . ?
O6 C11 N3 122.1(3) . . ?
O6 C11 C8 119.4(3) . . ?
N3 C11 C8 118.3(3) . . ?
C8 C12 C20 127.8(3) . . ?
C26 C12 C8 111.3(3) . . ?
C26 C12 C20 121.0(3) . . ?
S1 C13 H13 123.5 . . ?
C8 C13 S1 113.0(3) . . ?
C8 C13 H13 123.5 . . ?
C18 C14 C16 120.5(3) . . ?
C18 C14 C19 116.3(3) . . ?
C19 C14 C16 123.2(3) . . ?
C23 C15 C21 120.7(3) . . ?
C25 C15 C21 122.6(3) . . ?
C25 C15 C23 116.7(3) . . ?
N3 C16 C14 116.3(3) . . ?
N3 C16 H16A 108.2 . . ?
N3 C16 H16B 108.2 . . ?
C14 C16 H16A 108.2 . . ?
C14 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
N2 C17 H17 118.2 . . ?
N2 C17 C23 123.6(3) . . ?
C23 C17 H17 118.2 . . ?
C5 C18 C14 120.7(3) . . ?
C5 C18 H18 119.6 . . ?
C14 C18 H18 119.6 . . ?
C14 C19 H19 120.1 . . ?
C22 C19 C14 119.8(3) . . ?
C22 C19 H19 120.1 . . ?
O7 C20 N4 122.5(3) . . ?
O7 C20 C12 123.2(3) . . ?
N4 C20 C12 114.3(3) . . ?
N4 C21 C15 112.7(3) . . ?
N4 C21 H21A 109.1 . . ?
N4 C21 H21B 109.1 . . ?
C15 C21 H21A 109.1 . . ?
C15 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N1 C22 C19 123.6(3) . . ?
N1 C22 H22 118.2 . . ?
C19 C22 H22 118.2 . . ?
C15 C23 H23 120.2 . . ?
C17 C23 C15 119.6(3) . . ?
C17 C23 H23 120.2 . . ?
N2 C24 H24 118.3 . . ?
N2 C24 C25 123.4(3) . . ?
C25 C24 H24 118.3 . . ?
C15 C25 H25 119.9 . . ?
C24 C25 C15 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
S1 C26 H26 123.6 . . ?
C12 C26 S1 112.7(3) . . ?
C12 C26 H26 123.6 . . ?

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 C3 O3 2.4(5) 1_455 . . . ?
Zn1 O1 C3 C1 -177.57(19) 1_455 . . . ?
Zn1 O2 C9 O5 10.6(4) . . . . ?
Zn1 O2 C9 C4 -169.75(19) . . . . ?
Zn1 O3 C3 O1 -32.7(6) 2_675 . . . ?
Zn1 O3 C3 C1 147.3(3) 2_675 . . . ?
Zn1 N1 C5 C18 178.4(2) 2_675 . . . ?
Zn1 N1 C22 C19 -177.4(3) 2_675 . . . ?
Zn1 N2 C17 C23 178.3(3) . . . . ?
Zn1 N2 C24 C25 -178.2(3) . . . . ?
N1 C5 C18 C14 -0.8(5) . . . . ?
N2 C17 C23 C15 0.0(5) . . . . ?
N2 C24 C25 C15 -0.3(6) . . . . ?
C1 C2 C4 C7 -0.7(5) . . . . ?
C1 C2 C4 C9 173.7(3) . . . . ?
C1 C6 C10 O4 -178.4(3) . . . . ?
C1 C6 C10 C7 -0.4(5) . . . . ?
C2 C1 C3 O1 179.7(3) . . . . ?
C2 C1 C3 O3 -0.3(4) . . . . ?
C2 C1 C6 C10 -0.1(5) . . . . ?
C2 C4 C7 C10 0.2(5) . . . . ?
C2 C4 C9 O2 16.1(4) . . . . ?
C2 C4 C9 O5 -164.2(3) . . . . ?
C3 C1 C2 C4 -176.0(3) . . . . ?
C3 C1 C6 C10 176.5(3) . . . . ?
C4 C7 C10 O4 178.2(3) . . . . ?
C4 C7 C10 C6 0.3(5) . . . . ?
C5 N1 C22 C19 0.7(5) . . . . ?
C6 C1 C2 C4 0.7(5) . . . . ?
C6 C1 C3 O1 3.0(4) . . . . ?
C6 C1 C3 O3 -177.0(3) . . . . ?
C7 C4 C9 O2 -169.5(3) . . . . ?
C7 C4 C9 O5 10.2(5) . . . . ?
C8 C12 C20 O7 -34.0(5) . . . . ?
C8 C12 C20 N4 147.7(3) . . . . ?
C8 C12 C26 S1 0.2(4) . . . . ?
C9 C4 C7 C10 -174.3(3) . . . . ?
C11 N3 C16 C14 92.9(4) . . . . ?
C11 C8 C12 C20 -1.8(6) . . . . ?
C11 C8 C12 C26 179.0(3) . . . . ?
C11 C8 C13 S1 -179.5(2) . . . . ?
C12 C8 C11 O6 -153.2(3) . . . . ?
C12 C8 C11 N3 30.9(5) . . . . ?
C12 C8 C13 S1 -0.5(4) . . . . ?
C13 S1 C26 C12 -0.4(3) . . . . ?
C13 C8 C11 O6 25.5(4) . . . . ?
C13 C8 C11 N3 -150.4(3) . . . . ?
C13 C8 C12 C20 179.4(3) . . . . ?
C13 C8 C12 C26 0.2(4) . . . . ?
C14 C19 C22 N1 -1.4(6) . . . . ?
C16 N3 C11 O6 -6.7(5) . . . . ?
C16 N3 C11 C8 169.1(3) . . . . ?
C16 C14 C18 C5 -179.4(3) . . . . ?
C16 C14 C19 C22 -179.6(3) . . . . ?
C17 N2 C24 C25 -1.6(5) . . . . ?
C18 C14 C16 N3 -164.9(3) . . . . ?
C18 C14 C19 C22 0.9(5) . . . . ?
C19 C14 C16 N3 15.6(5) . . . . ?
C19 C14 C18 C5 0.1(5) . . . . ?
C20 N4 C21 C15 97.8(4) . . . . ?
C20 C12 C26 S1 -179.1(2) . . . . ?
C21 N4 C20 O7 -6.5(5) . . . . ?
C21 N4 C20 C12 171.8(3) . . . . ?
C21 C15 C23 C17 178.3(3) . . . . ?
C21 C15 C25 C24 -178.1(3) . . . . ?
C22 N1 C5 C18 0.4(5) . . . . ?
C23 C15 C21 N4 106.2(4) . . . . ?
C23 C15 C25 C24 2.1(5) . . . . ?
C24 N2 C17 C23 1.8(5) . . . . ?
C25 C15 C21 N4 -73.6(4) . . . . ?
C25 C15 C23 C17 -1.9(5) . . . . ?
C26 S1 C13 C8 0.6(3) . . . . ?
C26 C12 C20 O7 145.1(4) . . . . ?
C26 C12 C20 N4 -33.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
