# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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 1981380'
loop_
_audit_author_name
_audit_author_address
'Dayu Wu'
;Changzhou University
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C30 H23 Cl N4 O2 Zn'
_chemical_formula_sum            'C30 H23 Cl N4 O2 Zn'
_chemical_formula_weight         572.391
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.9099(3)
_cell_length_b                   10.7385(5)
_cell_length_c                   16.0383(7)
_cell_angle_alpha                106.890(2)
_cell_angle_beta                 91.817(1)
_cell_angle_gamma                96.869(2)
_cell_volume                     1291.01(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3419
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.84
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             589.176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.9947
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10933
_diffrn_reflns_point_group_measured_fraction_full 0.9947
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3588
_reflns_number_total             4532
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_refine_diff_density_max         0.3542
_refine_diff_density_min         -0.4111
_refine_diff_density_rms         0.0863
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.8339
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.0955
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+0.7403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0790
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29)
;
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_refinement_flags_posn
Zn1 Zn 0.31637(4) 0.55540(3) 0.20652(2) 0.02955(12) Uani 1.000000 .
Cl1 Cl 0.45174(9) 0.75425(7) 0.21012(5) 0.0402(2) Uani 1.000000 .
C1 C 0.3973(5) -0.0697(6) -0.1116(3) 0.0844(16) Uani 1.000000 .
H1 H 0.4918(5) -0.0636(6) -0.1460(3) 0.1013(19) Uiso 1.000000 R
C2 C 0.2824(5) 0.0170(4) -0.1037(2) 0.0596(11) Uani 1.000000 .
H2 H 0.2985(5) 0.0834(4) -0.1320(2) 0.0715(13) Uiso 1.000000 R
C3 C 0.1374(4) 0.0096(3) -0.05304(18) 0.0398(8) Uani 1.000000 .
C4 C 0.0116(4) 0.0933(3) -0.04636(18) 0.0378(7) Uani 1.000000 .
C5 C -0.1238(4) 0.0860(3) 0.00641(19) 0.0403(8) Uani 1.000000 .
C6 C -0.2477(5) 0.1745(4) 0.0190(3) 0.0665(11) Uani 1.000000 .
H6 H -0.2377(5) 0.2409(4) -0.0096(3) 0.0798(14) Uiso 1.000000 R
C7 C -0.3781(6) 0.1676(5) 0.0699(3) 0.0887(16) Uani 1.000000 .
H7 H -0.4573(6) 0.2292(5) 0.0775(3) 0.1065(19) Uiso 1.000000 R
C8 C 0.0300(5) 0.1963(3) -0.0939(2) 0.0548(10) Uani 1.000000 .
H8a H 0.0836(5) 0.1620(3) -0.1494(2) 0.0658(12) Uiso 1.000000 R
H8b H -0.0842(5) 0.2172(3) -0.1078(2) 0.0658(12) Uiso 1.000000 R
C9 C 0.2120(4) 0.4195(3) -0.06398(19) 0.0423(8) Uani 1.000000 .
H9 H 0.2081(4) 0.4278(3) -0.12136(19) 0.0508(9) Uiso 1.000000 R
C10 C 0.2938(4) 0.5076(3) 0.00843(18) 0.0357(7) Uani 1.000000 .
H10 H 0.3577(4) 0.5893(3) 0.01049(18) 0.0428(8) Uiso 1.000000 R
C11 C 0.1744(4) 0.3442(3) 0.04725(18) 0.0424(8) Uani 1.000000 .
H11 H 0.1378(4) 0.2882(3) 0.08132(18) 0.0509(9) Uiso 1.000000 R
C12 C -0.1412(4) 1.0413(4) 0.34560(19) 0.0483(9) Uani 1.000000 .
H12 H -0.2082(4) 0.9715(4) 0.30245(19) 0.0580(11) Uiso 1.000000 R
C13 C -0.1120(4) 1.1608(4) 0.3327(2) 0.0544(10) Uani 1.000000 .
H13 H -0.1574(4) 1.1734(4) 0.2806(2) 0.0652(12) Uiso 1.000000 R
C14 C -0.0147(4) 1.2669(4) 0.3960(2) 0.0532(9) Uani 1.000000 .
H14 H 0.0036(4) 1.3509(4) 0.3869(2) 0.0638(11) Uiso 1.000000 R
C15 C 0.0529(4) 1.2494(4) 0.4701(2) 0.0465(9) Uani 1.000000 .
H15 H 0.1177(4) 1.3218(4) 0.5123(2) 0.0558(10) Uiso 1.000000 R
C16 C 0.0291(3) 1.1251(3) 0.48583(18) 0.0402(8) Uani 1.000000 .
C19 C -0.2183(3) 0.7814(3) 0.37570(19) 0.0435(8) Uani 1.000000 .
H19a H -0.2860(3) 0.8151(3) 0.33609(19) 0.0522(10) Uiso 1.000000 R
H19b H -0.2988(3) 0.7408(3) 0.40936(19) 0.0522(10) Uiso 1.000000 R
C20 C -0.1792(4) 0.5488(3) 0.29196(19) 0.0415(8) Uani 1.000000 .
H20 H -0.2883(4) 0.5067(3) 0.29880(19) 0.0498(9) Uiso 1.000000 R
C21 C -0.0516(4) 0.4909(3) 0.24980(19) 0.0388(7) Uani 1.000000 .
H21 H -0.0552(4) 0.3995(3) 0.22198(19) 0.0465(9) Uiso 1.000000 R
C22 C 0.0383(3) 0.6984(3) 0.29839(17) 0.0323(7) Uani 1.000000 .
H22 H 0.1078(3) 0.7810(3) 0.31150(17) 0.0387(8) Uiso 1.000000 R
C23 C 0.5290(3) 0.0625(3) 0.50368(19) 0.0335(7) Uani 1.000000 .
H23 H 0.6044(3) 0.1088(3) 0.55314(19) 0.0402(8) Uiso 1.000000 R
C24 C 0.4881(3) 0.1353(3) 0.44346(18) 0.0315(6) Uani 1.000000 .
C25 C 0.5453(3) 0.2701(3) 0.46437(18) 0.0344(7) Uani 1.000000 .
H25 H 0.6121(3) 0.3128(3) 0.51749(18) 0.0413(8) Uiso 1.000000 R
C26 C 0.5064(3) 0.3422(3) 0.40915(18) 0.0340(7) Uani 1.000000 .
H26 H 0.5486(3) 0.4330(3) 0.42416(18) 0.0409(8) Uiso 1.000000 R
C27 C 0.4060(3) 0.2825(3) 0.33200(17) 0.0302(6) Uani 1.000000 .
C28 C 0.3486(4) 0.1482(3) 0.31044(18) 0.0340(7) Uani 1.000000 .
H28 H 0.2800(4) 0.1062(3) 0.25780(18) 0.0408(8) Uiso 1.000000 R
C29 C 0.3901(3) 0.0758(3) 0.36442(18) 0.0351(7) Uani 1.000000 .
H29 H 0.3518(3) -0.0158(3) 0.34783(18) 0.0421(8) Uiso 1.000000 R
C39 C 0.3517(4) 0.3583(3) 0.27324(19) 0.0350(7) Uani 1.000000 .
O1 O 0.2367(3) 0.3060(2) 0.21525(13) 0.0485(6) Uani 1.000000 .
O2 O 0.4259(2) 0.4763(2) 0.28685(13) 0.0366(5) Uani 1.000000 .
N1 N 0.1363(3) 0.3166(2) -0.03896(14) 0.0384(6) Uani 1.000000 .
N2 N 0.2698(3) 0.4599(2) 0.07835(15) 0.0337(6) Uani 1.000000 .
N3 N -0.1212(3) 0.6804(3) 0.32309(14) 0.0353(6) Uani 1.000000 .
N4 N 0.0854(3) 0.5853(2) 0.25330(14) 0.0312(5) Uani 1.000000 .
C17 C -0.0735(3) 1.0170(4) 0.42273(18) 0.0403(8) Uani 1.000000 .
C18 C -0.1028(3) 0.8948(3) 0.43813(18) 0.0392(8) Uani 1.000000 .


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 Cl1 2.2554(8) . y
Zn1 O2 1.968(2) . y
Zn1 N2 2.012(2) . y
Zn1 N4 2.022(2) . y
C1 H1 0.9500 . ?
C1 C2 1.360(6) . ?
C1 C7 1.397(7) 2 ?
C2 H2 0.9500 . ?
C2 C3 1.434(5) . ?
C3 C4 1.406(4) . ?
C3 C5 1.432(4) 2 ?
C4 C5 1.394(4) . ?
C4 C8 1.511(4) . ?
C5 C6 1.424(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.344(6) . ?
C7 H7 0.9500 . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 N1 1.478(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(4) . ?
C9 N1 1.362(4) . ?
C10 H10 0.9500 . ?
C10 N2 1.371(4) . ?
C11 H11 0.9500 . ?
C11 N1 1.343(3) . ?
C11 N2 1.325(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(5) . ?
C12 C17 1.436(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.420(5) . ?
C16 C17 1.439(4) . ?
C16 C18 1.417(4) 2_576 ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 N3 1.479(4) . ?
C19 C18 1.512(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.346(4) . ?
C20 N3 1.370(4) . ?
C21 H21 0.9500 . ?
C21 N4 1.380(4) . ?
C22 H22 0.9500 . ?
C22 N3 1.343(3) . ?
C22 N4 1.323(4) . ?
C23 C23 1.336(6) 2_656 ?
C23 H23 0.9500 . ?
C23 C24 1.458(4) . ?
C24 C25 1.401(4) . ?
C24 C29 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 C28 1.396(4) . ?
C27 C39 1.497(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9500 . ?
C39 O1 1.236(3) . ?
C39 O2 1.285(3) . ?
C17 C18 1.399(5) . ?

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 Cl1 113.28(6) . . y
N2 Zn1 Cl1 104.21(7) . . y
N2 Zn1 O2 121.69(9) . . y
N4 Zn1 Cl1 106.48(7) . . y
N4 Zn1 O2 104.39(9) . . y
N4 Zn1 N2 105.73(9) . . y
C2 C1 H1 119.6(3) . . ?
C7 C1 H1 119.6(3) 2 . ?
C7 C1 C2 120.9(4) 2 . ?
H2 C2 C1 119.5(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5(2) . . ?
C4 C3 C2 122.8(3) . . ?
C5 C3 C2 117.9(3) 2 . ?
C5 C3 C4 119.3(3) 2 . ?
C5 C4 C3 120.8(3) . . ?
C8 C4 C3 118.8(3) . . ?
C8 C4 C5 120.3(3) . . ?
C4 C5 C3 119.9(3) . 2 ?
C6 C5 C3 117.8(3) . 2 ?
C6 C5 C4 122.3(3) . . ?
H6 C6 C5 118.8(2) . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8(3) . . ?
C6 C7 C1 120.0(5) . 2 ?
H7 C7 C1 120.0(3) . 2 ?
H7 C7 C6 120.0(3) . . ?
H8a C8 C4 109.65(19) . . ?
H8b C8 C4 109.7(2) . . ?
H8b C8 H8a 108.2 . . ?
N1 C8 C4 110.0(2) . . ?
N1 C8 H8a 109.65(18) . . ?
N1 C8 H8b 109.65(18) . . ?
C10 C9 H9 126.53(18) . . ?
N1 C9 H9 126.53(16) . . ?
N1 C9 C10 106.9(3) . . ?
H10 C10 C9 125.47(18) . . ?
N2 C10 C9 109.1(3) . . ?
N2 C10 H10 125.47(16) . . ?
N1 C11 H11 124.57(17) . . ?
N2 C11 H11 124.57(16) . . ?
N2 C11 N1 110.9(3) . . ?
C13 C12 H12 119.08(19) . . ?
C17 C12 H12 119.1(2) . . ?
C17 C12 C13 121.8(3) . . ?
H13 C13 C12 119.76(19) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8(2) . . ?
H14 C14 C13 119.9(2) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9(2) . . ?
H15 C15 C14 119.3(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.26(17) . . ?
C17 C16 C15 118.8(3) . . ?
C18 C16 C15 121.8(3) 2_576 . ?
C18 C16 C17 119.4(3) 2_576 . ?
H19b C19 H19a 107.9 . . ?
N3 C19 H19a 109.18(15) . . ?
N3 C19 H19b 109.18(17) . . ?
C18 C19 H19a 109.18(18) . . ?
C18 C19 H19b 109.18(16) . . ?
C18 C19 N3 112.1(2) . . ?
C21 C20 H20 126.69(19) . . ?
N3 C20 H20 126.69(16) . . ?
N3 C20 C21 106.6(3) . . ?
H21 C21 C20 125.33(19) . . ?
N4 C21 C20 109.3(3) . . ?
N4 C21 H21 125.33(17) . . ?
N3 C22 H22 124.58(17) . . ?
N4 C22 H22 124.58(15) . . ?
N4 C22 N3 110.8(3) . . ?
C24 C23 H23 116.70(16) . . ?
C25 C24 C23 120.0(3) . . ?
C29 C24 C23 122.4(3) . . ?
C29 C24 C25 117.6(3) . . ?
H25 C25 C24 119.34(16) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.34(17) . . ?
H26 C26 C25 119.79(17) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.79(18) . . ?
C28 C27 C26 118.7(3) . . ?
C39 C27 C26 122.2(3) . . ?
C39 C27 C28 119.0(2) . . ?
H28 C28 C27 119.54(16) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.54(17) . . ?
C28 C29 C24 121.0(3) . . ?
H29 C29 C24 119.51(18) . . ?
H29 C29 C28 119.51(17) . . ?
O1 C39 C27 119.0(3) . . ?
O2 C39 C27 117.8(2) . . ?
O2 C39 O1 123.2(3) . . ?
C39 O2 Zn1 108.63(17) . . ?
C9 N1 C8 127.9(2) . . ?
C11 N1 C8 125.0(3) . . ?
C11 N1 C9 107.2(2) . . ?
C10 N2 Zn1 128.78(19) . . ?
C11 N2 Zn1 123.8(2) . . ?
C11 N2 C10 106.0(2) . . ?
C20 N3 C19 125.2(2) . . ?
C22 N3 C19 127.4(3) . . ?
C22 N3 C20 107.4(2) . . ?
C21 N4 Zn1 127.0(2) . . ?
C22 N4 Zn1 127.04(19) . . ?
C22 N4 C21 105.8(2) . . ?
C16 C17 C12 117.2(3) . . ?
C18 C17 C12 123.1(3) . . ?
C18 C17 C16 119.7(3) . . ?
C19 C18 C16 118.1(3) . 2_576 ?
C17 C18 C16 120.9(3) . 2_576 ?
C17 C18 C19 121.0(3) . . ?


_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 1981461'
loop_
_audit_author_name
_audit_author_address
'Dayu Wu'
;Changzhou University
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C24 H20 N4 O4 Zn'
_chemical_formula_sum            'C24 H20 N4 O4 Zn'
_chemical_formula_weight         493.846
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   24.581(2)
_cell_length_b                   5.2005(5)
_cell_length_c                   16.5073(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.638(4)
_cell_angle_gamma                90
_cell_volume                     2091.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2498
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.81
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       needle
_exptl_crystal_F_000             1017.776
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.9963
_diffrn_reflns_Laue_measured_fraction_max 0.9943
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9256
_diffrn_reflns_point_group_measured_fraction_full 0.9963
_diffrn_reflns_point_group_measured_fraction_max 0.9943
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              -29
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1432
_reflns_number_total             1914
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4958
_refine_diff_density_min         -0.6414
_refine_diff_density_rms         0.0930
_refine_ls_d_res_high            0.8294
_refine_ls_d_res_low             6.0908
_refine_ls_goodness_of_fit_ref   1.0699
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.0699
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+2.3958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1059
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00c), C00C(H00d), C00D(H00e), C00E(H00f), C00F(H00g),
 C00G(H00h), C00H(H00i)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn01 Zn 0.5 0.17190(11) 0.25 0.0455(2) Uani 1.000000 2 S T P
N002 N 0.61380(9) 0.6737(5) 0.37137(15) 0.0355(6) Uani 1.000000 1 . . .
N003 N 0.56354(10) 0.3925(5) 0.29582(17) 0.0428(7) Uani 1.000000 1 . . .
O004 O 0.51714(12) -0.0623(6) 0.16573(19) 0.0736(8) Uani 1.000000 1 . . .
C005 C 0.69392(12) 0.7977(6) 0.47056(18) 0.0332(7) Uani 1.000000 1 . . .
C006 C 0.73509(12) 0.9454(6) 0.44134(17) 0.0337(7) Uani 1.000000 1 . . .
C007 C 0.70811(12) 0.6019(6) 0.52844(18) 0.0344(7) Uani 1.000000 1 . . .
C008 C 0.63382(12) 0.8455(6) 0.43945(19) 0.0393(7) Uani 1.000000 1 . . .
C009 C 0.83246(14) 1.0561(6) 0.44144(19) 0.0415(8) Uani 1.000000 1 . . .
O00A O 0.54426(16) 0.2285(8) 0.0808(2) 0.0914(11) Uani 1.000000 1 . . .
C00B C 0.57034(12) 0.5168(6) 0.3667(2) 0.0410(8) Uani 1.000000 1 . . .
C00C C 0.60439(13) 0.4765(7) 0.2535(2) 0.0471(8) Uani 1.000000 1 . . .
C00D C 0.63577(13) 0.6496(7) 0.29927(19) 0.0439(8) Uani 1.000000 1 . . .
C00E C 0.72317(14) 1.1456(6) 0.38185(19) 0.0414(8) Uani 1.000000 1 . . .
C00F C 0.81842(15) 1.2462(7) 0.3862(2) 0.0464(9) Uani 1.000000 1 . . .
C00G C 0.76317(15) 1.2889(7) 0.3557(2) 0.0476(9) Uani 1.000000 1 . . .
C00H C 0.53510(16) 0.0100(11) 0.1008(3) 0.0684(12) Uani 1.000000 1 . . .
H00a H 0.62902(12) 1.0263(6) 0.42112(19) 0.0471(9) Uiso 1.000000 1 R . .
H00b H 0.61168(12) 0.8189(6) 0.48465(19) 0.0471(9) Uiso 1.000000 1 R . .
H009 H 0.87015(14) 1.0272(6) 0.46055(19) 0.0499(9) Uiso 1.000000 1 R . .
H00c H 0.54748(12) 0.4970(6) 0.4084(2) 0.0491(9) Uiso 1.000000 1 R . .
H00d H 0.60980(13) 0.4216(7) 0.2003(2) 0.0565(10) Uiso 1.000000 1 R . .
H00e H 0.66690(13) 0.7375(7) 0.28461(19) 0.0527(10) Uiso 1.000000 1 R . .
H00f H 0.68604(14) 1.1783(6) 0.36023(19) 0.0497(9) Uiso 1.000000 1 R . .
H00g H 0.84615(15) 1.3507(7) 0.3682(2) 0.0557(10) Uiso 1.000000 1 R . .
H00h H 0.75380(15) 1.4200(7) 0.3163(2) 0.0572(10) Uiso 1.000000 1 R . .
H00i H 0.54214(16) -0.1217(11) 0.0637(3) 0.0820(15) Uiso 1.000000 1 R . .


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
Zn01 N003 2.004(3) . y
Zn01 N003 2.004(3) 2_655 y
Zn01 O004 1.937(3) 2_655 y
Zn01 O004 1.937(3) . y
N002 C008 1.468(4) . ?
N002 C00B 1.338(4) . ?
N002 C00D 1.376(4) . ?
N003 C00B 1.327(4) . ?
N003 C00C 1.369(4) . ?
O004 C00H 1.270(5) . ?
C005 C006 1.406(4) . ?
C005 C007 1.408(4) . ?
C005 C008 1.519(4) . ?
C006 C007 1.440(4) 7_666 ?
C006 C00E 1.435(4) . ?
C007 C009 1.431(4) 7_666 ?
C009 C00F 1.358(5) . ?
O00A C00H 1.212(6) . ?
C00C C00D 1.349(5) . ?
C00E C00G 1.349(5) . ?
C00F C00G 1.402(5) . ?

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
N003 Zn01 N003 110.13(16) . 2_655 y
O004 Zn01 N003 113.46(12) . . y
O004 Zn01 N003 108.78(12) 2_655 . y
O004 Zn01 N003 108.78(12) . 2_655 y
O004 Zn01 N003 113.46(12) 2_655 2_655 y
O004 Zn01 O004 102.08(19) 2_655 . y
C00B N002 C008 126.8(3) . . ?
C00D N002 C008 125.9(3) . . ?
C00D N002 C00B 107.3(3) . . ?
C00B N003 Zn01 127.7(2) . 2_655 ?
C00C N003 Zn01 125.3(2) . 2_655 ?
C00C N003 C00B 106.2(3) . . ?
C00H O004 Zn01 123.6(3) . . ?
C007 C005 C006 120.2(3) . . ?
C008 C005 C006 120.5(3) . . ?
C008 C005 C007 119.3(3) . . ?
C007 C006 C005 119.8(3) 7_666 . ?
C00E C006 C005 122.7(3) . . ?
C00E C006 C007 117.5(3) . 7_666 ?
C006 C007 C005 120.0(3) 7_666 . ?
C009 C007 C005 122.0(3) 7_666 . ?
C009 C007 C006 118.0(3) 7_666 7_666 ?
C005 C008 N002 111.8(2) . . ?
C00F C009 C007 121.6(3) . 7_666 ?
N003 C00B N002 110.7(3) . . ?
C00D C00C N003 109.3(3) . . ?
C00C C00D N002 106.5(3) . . ?
C00G C00E C006 121.9(3) . . ?
C00G C00F C009 120.3(3) . . ?
C00F C00G C00E 120.7(3) . . ?
O00A C00H O004 127.2(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
