# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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 1954862'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H27 N11 O8 Zn2, 2(H2 O)'
_chemical_formula_sum            'C42 H31 N11 O10 Zn2'
_chemical_formula_weight         980.56

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0157(13)
_cell_length_b                   18.1093(19)
_cell_length_c                   18.990(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4132.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2756
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.235
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41035
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4066
_reflns_number_gt                2938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+4.3321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4066
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7547(4) 0.3043(2) 0.3205(2) 0.0535(10) Uani 1 1 d . . . . .
H1 H 0.7960 0.3413 0.3421 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6808(3) 0.1993(2) 0.2968(2) 0.0494(10) Uani 1 1 d . . . . .
H2 H 0.6618 0.1496 0.2994 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6463(4) 0.2461(2) 0.2471(2) 0.0527(10) Uani 1 1 d . . . . .
H3 H 0.5993 0.2352 0.2096 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6738(3) 0.3829(2) 0.2281(2) 0.0460(9) Uani 1 1 d . . . . .
C5 C 0.6934(4) 0.4485(2) 0.2631(2) 0.0592(11) Uani 1 1 d . . . . .
H5 H 0.7229 0.4479 0.3084 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6694(4) 0.5147(2) 0.2310(2) 0.0621(12) Uani 1 1 d . . . . .
H6 H 0.6842 0.5591 0.2538 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6232(3) 0.5144(2) 0.1650(2) 0.0514(10) Uani 1 1 d . . . . .
C8 C 0.6068(4) 0.4496(2) 0.1289(2) 0.0619(12) Uani 1 1 d . . . . .
H8 H 0.5781 0.4506 0.0834 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6326(4) 0.3828(2) 0.1600(2) 0.0591(11) Uani 1 1 d . . . . .
H9 H 0.6225 0.3387 0.1357 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4836(3) 0.5943(2) 0.1099(2) 0.0513(10) Uani 1 1 d . . . . .
H10 H 0.4282 0.5585 0.1097 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6431(4) 0.6493(3) 0.1293(3) 0.0824(17) Uani 1 1 d . . . . .
H11 H 0.7154 0.6593 0.1440 0.099 Uiso 1 1 calc R U . . .
C12 C 0.5703(5) 0.6970(3) 0.0990(4) 0.0857(17) Uani 1 1 d . . . . .
H12 H 0.5859 0.7459 0.0878 0.103 Uiso 1 1 calc R U . . .
C13 C 0.8893(3) 0.32107(19) 0.52699(19) 0.0421(9) Uani 1 1 d . . . . .
C14 C 0.8925(3) 0.40174(18) 0.54510(18) 0.0361(8) Uani 1 1 d . . . . .
C15 C 0.9334(3) 0.42476(18) 0.60951(18) 0.0380(8) Uani 1 1 d . . . . .
H15 H 0.9626 0.3902 0.6407 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9316(3) 0.49911(18) 0.62831(17) 0.0359(8) Uani 1 1 d . . . . .
C17 C 0.8873(3) 0.55039(19) 0.58132(18) 0.0391(8) Uani 1 1 d . . . . .
H17 H 0.8853 0.6001 0.5935 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8465(3) 0.52811(19) 0.51694(18) 0.0382(8) Uani 1 1 d . . . . .
C19 C 0.8500(3) 0.45400(19) 0.49879(18) 0.0382(8) Uani 1 1 d . . . . .
H19 H 0.8235 0.4391 0.4550 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9721(3) 0.52272(18) 0.69747(18) 0.0395(8) Uani 1 1 d . . . . .
C21 C 0.7908(3) 0.5830(2) 0.46864(19) 0.0437(9) Uani 1 1 d . . . . .
N1 N 0.7487(3) 0.23569(17) 0.34336(16) 0.0472(8) Uani 1 1 d . . . . .
N2 N 0.6937(3) 0.31388(17) 0.26214(16) 0.0452(8) Uani 1 1 d . . . . .
N3 N 0.4689(3) 0.66197(18) 0.08712(19) 0.0561(9) Uani 1 1 d . . . . .
N4 N 0.5869(3) 0.58234(18) 0.13368(19) 0.0561(9) Uani 1 1 d . . . . .
O3 O 0.7623(3) 0.56431(14) 0.40869(14) 0.0536(7) Uani 1 1 d . . . . .
O4 O 0.7742(3) 0.64699(14) 0.49517(13) 0.0545(7) Uani 1 1 d . . . . .
O1 O 0.8475(3) 0.30627(14) 0.46685(15) 0.0596(8) Uani 1 1 d . . . . .
O2 O 0.9217(3) 0.27498(15) 0.56924(15) 0.0683(9) Uani 1 1 d . . . . .
N5 N 1.0000 0.4779(2) 0.7500 0.0394(10) Uani 1 2 d S T P . .
H5A H 1.0000 0.4304 0.7500 0.047 Uiso 1 2 calc R U P . .
N6 N 0.9827(3) 0.59305(17) 0.71597(17) 0.0599(10) Uani 1 1 d . . . . .
Zn1 Zn 0.82094(4) 0.20607(2) 0.43573(2) 0.03964(17) Uani 1 1 d . . . . .
O6 O 0.5938(7) 0.3562(5) 0.4376(4) 0.225(4) Uani 1 1 d . . . . .
H6A H 0.6595 0.3407 0.4452 0.337 Uiso 1 1 d R U . . .
H6B H 0.5503 0.3192 0.4361 0.337 Uiso 1 1 d 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
C1 N1 1.317(5) . ?
C1 N2 1.340(5) . ?
C2 C3 1.334(6) . ?
C2 N1 1.372(5) . ?
C3 N2 1.383(5) . ?
C4 C5 1.381(5) . ?
C4 C9 1.386(5) . ?
C4 N2 1.426(5) . ?
C5 C6 1.376(6) . ?
C6 C7 1.372(6) . ?
C7 C8 1.373(6) . ?
C7 N4 1.435(5) . ?
C8 C9 1.381(6) . ?
C10 N3 1.311(5) . ?
C10 N4 1.338(5) . ?
C11 C12 1.357(7) . ?
C11 N4 1.391(6) . ?
C12 N3 1.392(6) . ?
C13 O2 1.221(4) . ?
C13 O1 1.276(4) . ?
C13 C14 1.501(5) . ?
C14 C15 1.383(5) . ?
C14 C19 1.389(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.393(5) . ?
C16 C20 1.465(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.386(5) . ?
C18 C21 1.509(5) . ?
C20 N6 1.327(4) . ?
C20 N5 1.329(4) . ?
C21 O3 1.236(4) . ?
C21 O4 1.279(4) . ?
N1 Zn1 2.029(3) . ?
N3 Zn1 1.997(3) 6_566 ?
O4 Zn1 1.930(3) 8_765 ?
O1 Zn1 1.935(3) . ?
N5 C20 1.329(4) 3_756 ?
N6 N6 1.357(6) 3_756 ?
Zn1 O4 1.930(3) 8_755 ?
Zn1 N3 1.997(3) 6_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.4(3) . . ?
C3 C2 N1 109.6(3) . . ?
C2 C3 N2 106.9(4) . . ?
C5 C4 C9 120.7(4) . . ?
C5 C4 N2 120.5(3) . . ?
C9 C4 N2 118.8(4) . . ?
C6 C5 C4 120.1(4) . . ?
C7 C6 C5 119.0(4) . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 N4 119.8(4) . . ?
C8 C7 N4 118.9(4) . . ?
C7 C8 C9 120.2(4) . . ?
C8 C9 C4 118.6(4) . . ?
N3 C10 N4 112.8(4) . . ?
C12 C11 N4 105.5(4) . . ?
C11 C12 N3 110.1(4) . . ?
O2 C13 O1 124.8(3) . . ?
O2 C13 C14 120.4(3) . . ?
O1 C13 C14 114.8(3) . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C13 120.3(3) . . ?
C19 C14 C13 120.6(3) . . ?
C14 C15 C16 120.8(3) . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 C20 120.4(3) . . ?
C17 C16 C20 120.4(3) . . ?
C18 C17 C16 120.6(3) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 C21 120.3(3) . . ?
C19 C18 C21 120.0(3) . . ?
C18 C19 C14 120.9(3) . . ?
N6 C20 N5 111.3(3) . . ?
N6 C20 C16 123.3(3) . . ?
N5 C20 C16 125.3(3) . . ?
O3 C21 O4 124.6(3) . . ?
O3 C21 C18 120.1(3) . . ?
O4 C21 C18 115.2(3) . . ?
C1 N1 C2 105.8(3) . . ?
C1 N1 Zn1 120.7(3) . . ?
C2 N1 Zn1 133.2(3) . . ?
C1 N2 C3 106.3(3) . . ?
C1 N2 C4 125.4(3) . . ?
C3 N2 C4 128.0(3) . . ?
C10 N3 C12 104.7(4) . . ?
C10 N3 Zn1 124.4(3) . 6_566 ?
C12 N3 Zn1 129.2(3) . 6_566 ?
C10 N4 C11 106.8(3) . . ?
C10 N4 C7 124.1(3) . . ?
C11 N4 C7 128.7(4) . . ?
C21 O4 Zn1 111.4(2) . 8_765 ?
C13 O1 Zn1 122.3(2) . . ?
C20 N5 C20 104.7(4) . 3_756 ?
C20 N6 N6 106.3(2) . 3_756 ?
O4 Zn1 O1 116.03(12) 8_755 . ?
O4 Zn1 N3 115.64(14) 8_755 6_656 ?
O1 Zn1 N3 107.15(14) . 6_656 ?
O4 Zn1 N1 113.50(13) 8_755 . ?
O1 Zn1 N1 94.97(12) . . ?
N3 Zn1 N1 107.37(14) 6_656 . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.080

_shelxl_version_number           2014-3

