# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

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# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_pbcmerisoura
_database_code_depnum_ccdc_archive 'CCDC 2221890'
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/2
_audit_creation_date             2022-08-31
_chemical_formula_sum            'C20 H12 N2 O5 Zn'
_chemical_formula_weight         425.690
_refine_ls_R_factor_all          0.060
_cell_length_a                   14.2119(4)
_cell_length_b                   9.8544(3)
_cell_length_c                   14.9890(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 104.136(1)
_cell_angle_gamma                90.000
_cell_volume                     2035.6(1)
_cell_formula_units_Z            4
_symmetry_int_tables_number      13
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_symmetry_space_group_name_Hall  -P_2yac

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
O ? 1.200
H ? 1.200
N ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn1 Zn 0.3824(0) 0.7975(0) 0.2858(0) 1.000 4 g ? d Uani 0.01587(17)
O1 O 0.8510(2) 1.0767(3) 0.6783(2) 1.000 4 g ? d Uani 0.0245(6)
O2 O 0.6897(2) 1.1010(3) 0.6338(2) 1.000 4 g ? d Uani 0.0272(7)
O3 O 0.9430(2) 0.8504(4) 0.4167(2) 1.000 4 g ? d Uani 0.0396(9)
H3 H 0.9341 0.8196 0.3630 1.000 4 g ? calc Uiso 0.05900
O4 O 0.5889(2) 0.7697(3) 0.2594(2) 1.000 4 g ? d Uani 0.0230(6)
O5 O 0.5095(2) 0.8652(3) 0.3544(2) 1.000 4 g ? d Uani 0.0259(7)
N1 N 0.3728(4) 0.6199(5) 0.3658(4) 1.000 4 g ? d Uani 0.0634(16)
N2 N 0.3811(3) 0.6327(4) 0.1899(3) 1.000 4 g ? d Uani 0.0426(10)
C1 C 0.7693(3) 1.0612(4) 0.6225(2) 1.000 4 g ? d Uani 0.0185(8)
C2 C 0.7684(3) 0.9880(4) 0.5341(2) 1.000 4 g ? d Uani 0.0197(8)
C3 C 0.8562(3) 0.9545(5) 0.5134(3) 1.000 4 g ? d Uani 0.0254(9)
H3A H 0.9160 0.9812 0.5535 1.000 4 g ? calc Uiso 0.03000
C4 C 0.8554(3) 0.8820(5) 0.4340(3) 1.000 4 g ? d Uani 0.0283(10)
C5 C 0.7679(3) 0.8416(5) 0.3758(3) 1.000 4 g ? d Uani 0.0254(9)
H5 H 0.7679 0.7885 0.3229 1.000 4 g ? calc Uiso 0.03100
C6 C 0.6804(3) 0.8792(4) 0.3951(3) 1.000 4 g ? d Uani 0.0201(8)
C7 C 0.6804(3) 0.9533(4) 0.4740(3) 1.000 4 g ? d Uani 0.0200(8)
H7 H 0.6209 0.9800 0.4869 1.000 4 g ? calc Uiso 0.02400
C8 C 0.5862(3) 0.8350(4) 0.3303(2) 1.000 4 g ? d Uani 0.0183(8)
C9 C 0.3898(6) 0.6431(7) 0.1026(4) 1.000 4 g ? d Uani 0.072(2)
H9 H 0.3748 0.7252 0.0688 1.000 4 g ? calc Uiso 0.08600
C16 C 0.3806(6) 0.5014(6) 0.3190(7) 1.000 4 g ? d Uani 0.075(2)
C17 C 0.3841(6) 0.5086(6) 0.2275(6) 1.000 4 g ? d Uani 0.0672(19)
C10A C 0.4249(14) 0.5174(16) 0.0601(11) 0.500 4 g ? d Uani 0.0729(16)
H10A H 0.4384 0.5258 0.0014 0.500 4 g ? calc Uiso 0.08700
C11A C 0.4375(14) 0.3958(15) 0.1018(10) 0.500 4 g ? d Uani 0.0729(16)
H11A H 0.4609 0.3208 0.0736 0.500 4 g ? calc Uiso 0.08700
C12A C 0.4148(15) 0.3810(16) 0.1904(10) 0.500 4 g ? d Uani 0.0729(16)
C13A C 0.4313(14) 0.2560(15) 0.2429(10) 0.500 4 g ? d Uani 0.0729(16)
H13A H 0.4540 0.1768 0.2188 0.500 4 g ? calc Uiso 0.08700
C14A C 0.4125(14) 0.2561(15) 0.3314(11) 0.500 4 g ? d Uani 0.0729(16)
H14A H 0.4043 0.1717 0.3593 0.500 4 g ? calc Uiso 0.08700
C15A C 0.4057(14) 0.3751(15) 0.3790(11) 0.500 4 g ? d Uani 0.0729(16)
C18A C 0.4073(14) 0.3847(15) 0.4699(10) 0.500 4 g ? d Uani 0.0729(16)
H18A H 0.4145 0.3033 0.5049 0.500 4 g ? calc Uiso 0.08700
C19A C 0.3995(14) 0.5018(12) 0.5134(10) 0.500 4 g ? d Uani 0.0729(16)
H19A H 0.4058 0.5044 0.5779 0.500 4 g ? calc Uiso 0.08700
C20A C 0.3817(14) 0.6191(13) 0.4603(4) 0.500 4 g ? d Uani 0.0729(16)
H20A H 0.3755 0.7027 0.4900 0.500 4 g ? calc Uiso 0.08700
C10B C 0.3847(15) 0.5469(15) 0.0365(14) 0.500 4 g ? d Uani 0.0833(19)
H10B H 0.3895 0.5637 -0.0246 0.500 4 g ? calc Uiso 0.10000
C11B C 0.3706(15) 0.4148(15) 0.0736(13) 0.500 4 g ? d Uani 0.0833(19)
H11B H 0.3652 0.3391 0.0335 0.500 4 g ? calc Uiso 0.10000
C12B C 0.3647(15) 0.3915(16) 0.1578(14) 0.500 4 g ? d Uani 0.0833(19)
C13B C 0.3665(15) 0.2673(15) 0.2035(13) 0.500 4 g ? d Uani 0.0833(19)
H13B H 0.3731 0.1867 0.1707 0.500 4 g ? calc Uiso 0.10000
C14B C 0.3602(15) 0.2562(16) 0.2821(13) 0.500 4 g ? d Uani 0.0833(19)
H14B H 0.3632 0.1681 0.3083 0.500 4 g ? calc Uiso 0.10000
C15B C 0.3486(15) 0.3681(15) 0.3363(13) 0.500 4 g ? d Uani 0.0833(19)
C18B C 0.3339(15) 0.3661(15) 0.4274(13) 0.500 4 g ? d Uani 0.0833(19)
H18B H 0.3221 0.2808 0.4523 0.500 4 g ? calc Uiso 0.10000
C19B C 0.3355(15) 0.4783(14) 0.4810(13) 0.500 4 g ? d Uani 0.0833(19)
H19B H 0.3308 0.4728 0.5430 0.500 4 g ? calc Uiso 0.10000
C20B C 0.3451(14) 0.6069(16) 0.4367(13) 0.500 4 g ? d Uani 0.0833(19)
H20B H 0.3286 0.6870 0.4647 0.500 4 g ? calc Uiso 0.10000



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O5 . . 1.965(3) no
Zn1 O1 . 4_474 1.996(3) no
Zn1 O2 . 3_676 2.026(3) no
Zn1 N1 . . 2.144(5) no
Zn1 N2 . . 2.166(4) no
O1 C1 . . 1.264(5) no
O2 C1 . . 1.247(5) no
O3 C4 . . 1.367(5) no
O3 H3 . . 0.8400 no
O4 C8 . . 1.251(5) no
O5 C8 . . 1.265(5) no
N1 C20B . . 1.23(2) no
N1 C16 . . 1.380(8) no
N1 C20A . . 1.390(2) no
N2 C17 . . 1.343(8) no
N2 C9 . . 1.347(8) no
C1 C2 . . 1.506(5) no
C2 C7 . . 1.394(5) no
C2 C3 . . 1.397(6) no
C3 C4 . . 1.386(6) no
C3 H3A . . 0.9500 no
C4 C5 . . 1.391(6) no
C5 C6 . . 1.394(6) no
C5 H5 . . 0.9500 no
C6 C7 . . 1.391(5) no
C6 C8 . . 1.513(5) no
C7 H7 . . 0.9500 no
C9 C10B . . 1.361(19) no
C9 C10A . . 1.532(17) no
C9 H9 . . 0.9500 no
C16 C17 . . 1.387(11) no
C16 C15B . . 1.434(17) no
C16 C15A . . 1.526(16) no
C17 C12A . . 1.484(17) no
C17 C12B . . 1.536(18) no
C10A C11A . . 1.34(2) no
C10A H10A . . 0.9500 no
C11A C12A . . 1.45(2) no
C11A H11A . . 0.9500 no
C12A C13A . . 1.45(2) no
C13A C14A . . 1.42(2) no
C13A H13A . . 0.9500 no
C14A C15A . . 1.39(2) no
C14A H14A . . 0.9500 no
C15A C18A . . 1.36(2) no
C18A C19A . . 1.343(19) no
C18A H18A . . 0.9500 no
C19A C20A . . 1.391(2) no
C19A H19A . . 0.9500 no
C20A H20A . . 0.9500 no
C10B C11B . . 1.45(2) no
C10B H10B . . 0.9500 no
C11B C12B . . 1.30(2) no
C11B H11B . . 0.9500 no
C12B C13B . . 1.40(2) no
C13B C14B . . 1.21(2) no
C13B H13B . . 0.9500 no
C14B C15B . . 1.40(2) no
C14B H14B . . 0.9500 no
C15B C18B . . 1.43(2) no
C18B C19B . . 1.36(2) no
C18B H18B . . 0.9500 no
C19B C20B . . 1.45(2) no
C19B H19B . . 0.9500 no
C20B H20B . . 0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Zn1 O1 . . 4_474 101.96(12) no
O5 Zn1 O2 . . 3_676 93.17(12) no
O1 Zn1 O2 4_474 . 3_676 97.34(12) no
O5 Zn1 N1 . . . 99.3(2) no
O1 Zn1 N1 4_474 . . 157.9(2) no
O2 Zn1 N1 3_676 . . 87.72(16) no
O5 Zn1 N2 . . . 117.36(15) no
O1 Zn1 N2 4_474 . . 87.99(15) no
O2 Zn1 N2 3_676 . . 147.28(15) no
N1 Zn1 N2 . . . 76.6(2) no
C1 O1 Zn1 . . 4_575 126.7(3) no
C1 O2 Zn1 . . 3_676 147.5(3) no
C4 O3 H3 . . . 109.50 no
C8 O5 Zn1 . . . 121.2(2) no
C20B N1 C16 . . . 115.7(9) no
C16 N1 C20A . . . 120.9(7) no
C20B N1 Zn1 . . . 130.3(9) no
C16 N1 Zn1 . . . 112.5(4) no
C20A N1 Zn1 . . . 124.8(6) no
C17 N2 C9 . . . 118.4(5) no
C17 N2 Zn1 . . . 114.1(4) no
C9 N2 Zn1 . . . 126.8(4) no
O2 C1 O1 . . . 126.1(4) no
O2 C1 C2 . . . 117.3(3) no
O1 C1 C2 . . . 116.7(3) no
C7 C2 C3 . . . 120.5(3) no
C7 C2 C1 . . . 120.0(3) no
C3 C2 C1 . . . 119.5(3) no
C4 C3 C2 . . . 119.5(4) no
C4 C3 H3A . . . 120.30 no
C2 C3 H3A . . . 120.30 no
O3 C4 C3 . . . 117.6(4) no
O3 C4 C5 . . . 122.1(4) no
C3 C4 C5 . . . 120.3(4) no
C4 C5 C6 . . . 120.0(4) no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C7 C6 C5 . . . 120.1(4) no
C7 C6 C8 . . . 120.9(3) no
C5 C6 C8 . . . 119.0(3) no
C6 C7 C2 . . . 119.5(4) no
C6 C7 H7 . . . 120.20 no
C2 C7 H7 . . . 120.20 no
O4 C8 O5 . . . 124.8(3) no
O4 C8 C6 . . . 119.1(3) no
O5 C8 C6 . . . 116.0(3) no
N2 C9 C10B . . . 130.7(10) no
N2 C9 C10A . . . 117.3(8) no
N2 C9 H9 . . . 121.40 no
C10A C9 H9 . . . 121.40 no
N1 C16 C17 . . . 119.1(6) no
N1 C16 C15B . . . 128.0(9) no
C17 C16 C15B . . . 108.4(10) no
N1 C16 C15A . . . 115.3(9) no
C17 C16 C15A . . . 124.4(8) no
N2 C17 C16 . . . 117.2(6) no
N2 C17 C12A . . . 126.6(8) no
C16 C17 C12A . . . 114.4(8) no
N2 C17 C12B . . . 114.6(9) no
C16 C17 C12B . . . 126.2(9) no
C11A C10A C9 . . . 123.3(13) no
C11A C10A H10A . . . 118.40 no
C9 C10A H10A . . . 118.40 no
C10A C11A C12A . . . 118.8(14) no
C10A C11A H11A . . . 120.60 no
C12A C11A H11A . . . 120.60 no
C11A C12A C13A . . . 122.8(14) no
C11A C12A C17 . . . 114.2(12) no
C13A C12A C17 . . . 122.7(12) no
C14A C13A C12A . . . 117.8(14) no
C14A C13A H13A . . . 121.10 no
C12A C13A H13A . . . 121.10 no
C15A C14A C13A . . . 122.3(14) no
C15A C14A H14A . . . 118.90 no
C13A C14A H14A . . . 118.90 no
C18A C15A C14A . . . 125.9(14) no
C18A C15A C16 . . . 118.5(12) no
C14A C15A C16 . . . 115.0(12) no
C19A C18A C15A . . . 124.2(13) no
C19A C18A H18A . . . 117.90 no
C15A C18A H18A . . . 117.90 no
C18A C19A C20A . . . 117.5(13) no
C18A C19A H19A . . . 121.30 no
C20A C19A H19A . . . 121.30 no
N1 C20A C19A . . . 123.1(11) no
N1 C20A H20A . . . 118.50 no
C19A C20A H20A . . . 118.50 no
C9 C10B C11B . . . 109.6(16) no
C9 C10B H10B . . . 125.20 no
C11B C10B H10B . . . 125.20 no
C12B C11B C10B . . . 125.3(16) no
C12B C11B H11B . . . 117.40 no
C10B C11B H11B . . . 117.40 no
C11B C12B C13B . . . 129.0(16) no
C11B C12B C17 . . . 118.8(14) no
C13B C12B C17 . . . 110.2(15) no
C14B C13B C12B . . . 124.0(17) no
C14B C13B H13B . . . 118.00 no
C12B C13B H13B . . . 118.00 no
C13B C14B C15B . . . 122.8(17) no
C13B C14B H14B . . . 118.60 no
C15B C14B H14B . . . 118.60 no
C14B C15B C18B . . . 127.4(15) no
C14B C15B C16 . . . 121.9(16) no
C18B C15B C16 . . . 108.1(13) no
C19B C18B C15B . . . 124.4(15) no
C19B C18B H18B . . . 117.80 no
C15B C18B H18B . . . 117.80 no
C18B C19B C20B . . . 115.4(17) no
C18B C19B H19B . . . 122.30 no
C20B C19B H19B . . . 122.30 no
N1 C20B C19B . . . 125.0(15) no
N1 C20B H20B . . . 117.50 no
C19B C20B H20B . . . 117.50 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 O2 C1 O1 3_676 . . . 3.1(8) no
Zn1 O2 C1 C2 3_676 . . . -176.8(4) no
Zn1 O1 C1 O2 4_575 . . . -14.8(6) no
Zn1 O1 C1 C2 4_575 . . . 165.0(3) no
O2 C1 C2 C7 . . . . -7.5(6) no
O1 C1 C2 C7 . . . . 172.7(4) no
O2 C1 C2 C3 . . . . 173.0(4) no
O1 C1 C2 C3 . . . . -6.9(6) no
C7 C2 C3 C4 . . . . -2.3(7) no
C1 C2 C3 C4 . . . . 177.3(4) no
C2 C3 C4 O3 . . . . -179.5(4) no
C2 C3 C4 C5 . . . . -0.6(7) no
O3 C4 C5 C6 . . . . -178.4(4) no
C3 C4 C5 C6 . . . . 2.8(7) no
C4 C5 C6 C7 . . . . -2.0(7) no
C4 C5 C6 C8 . . . . 179.5(4) no
C5 C6 C7 C2 . . . . -0.9(6) no
C8 C6 C7 C2 . . . . 177.6(4) no
C3 C2 C7 C6 . . . . 3.0(6) no
C1 C2 C7 C6 . . . . -176.5(4) no
Zn1 O5 C8 O4 . . . . 5.2(6) no
Zn1 O5 C8 C6 . . . . -172.9(3) no
C7 C6 C8 O4 . . . . 179.2(4) no
C5 C6 C8 O4 . . . . -2.3(6) no
C7 C6 C8 O5 . . . . -2.5(6) no
C5 C6 C8 O5 . . . . 175.9(4) no
C17 N2 C9 C10B . . . . 13.3(16) no
Zn1 N2 C9 C10B . . . . -176.0(12) no
C17 N2 C9 C10A . . . . -13.2(12) no
Zn1 N2 C9 C10A . . . . 157.5(9) no
C20B N1 C16 C17 . . . . 161.9(12) no
C20A N1 C16 C17 . . . . -171.5(11) no
Zn1 N1 C16 C17 . . . . -5.9(9) no
C20B N1 C16 C15B . . . . 8.8(19) no
Zn1 N1 C16 C15B . . . . -158.9(12) no
C20A N1 C16 C15A . . . . -3.7(15) no
Zn1 N1 C16 C15A . . . . 161.9(9) no
C9 N2 C17 C16 . . . . 176.4(7) no
Zn1 N2 C17 C16 . . . . 4.5(9) no
C9 N2 C17 C12A . . . . 12.6(14) no
Zn1 N2 C17 C12A . . . . -159.3(11) no
C9 N2 C17 C12B . . . . -18.7(12) no
Zn1 N2 C17 C12B . . . . 169.4(9) no
N1 C16 C17 N2 . . . . 0.9(12) no
C15B C16 C17 N2 . . . . 158.8(10) no
C15A C16 C17 N2 . . . . -165.7(11) no
N1 C16 C17 C12A . . . . 166.7(10) no
C15A C16 C17 C12A . . . . 0.1(16) no
N1 C16 C17 C12B . . . . -162.0(11) no
C15B C16 C17 C12B . . . . -4.1(17) no
N2 C9 C10A C11A . . . . 7.(2) no
C9 C10A C11A C12A . . . . 2.(3) no
C10A C11A C12A C13A . . . . -176.3(18) no
C10A C11A C12A C17 . . . . -3.(3) no
N2 C17 C12A C11A . . . . -4.(2) no
C16 C17 C12A C11A . . . . -168.1(13) no
N2 C17 C12A C13A . . . . 169.4(14) no
C16 C17 C12A C13A . . . . 5.(2) no
C11A C12A C13A C14A . . . . 175.8(17) no
C17 C12A C13A C14A . . . . 3.(3) no
C12A C13A C14A C15A . . . . -18.(3) no
C13A C14A C15A C18A . . . . -166.(2) no
C13A C14A C15A C16 . . . . 23.(3) no
N1 C16 C15A C18A . . . . 7.(2) no
C17 C16 C15A C18A . . . . 174.4(14) no
N1 C16 C15A C14A . . . . 179.4(13) no
C17 C16 C15A C14A . . . . -14.(2) no
C14A C15A C18A C19A . . . . -179.3(19) no
C16 C15A C18A C19A . . . . -8.(3) no
C15A C18A C19A C20A . . . . 5.(3) no
C16 N1 C20A C19A . . . . 0.(2) no
Zn1 N1 C20A C19A . . . . -163.3(13) no
C18A C19A C20A N1 . . . . 0.(3) no
N2 C9 C10B C11B . . . . -2.(2) no
C9 C10B C11B C12B . . . . -1.(3) no
C10B C11B C12B C13B . . . . -169.(2) no
C10B C11B C12B C17 . . . . -7.(3) no
N2 C17 C12B C11B . . . . 16.(2) no
C16 C17 C12B C11B . . . . 179.7(15) no
N2 C17 C12B C13B . . . . -178.2(13) no
C16 C17 C12B C13B . . . . -15.(2) no
C11B C12B C13B C14B . . . . -180.(2) no
C17 C12B C13B C14B . . . . 17.(3) no
C12B C13B C14B C15B . . . . 1.(4) no
C13B C14B C15B C18B . . . . 175.(2) no
C13B C14B C15B C16 . . . . -25.(3) no
N1 C16 C15B C14B . . . . 179.1(14) no
C17 C16 C15B C14B . . . . 24.(2) no
N1 C16 C15B C18B . . . . -18.(2) no
C17 C16 C15B C18B . . . . -173.2(13) no
C14B C15B C18B C19B . . . . 171.(2) no
C16 C15B C18B C19B . . . . 9.(3) no
C15B C18B C19B C20B . . . . 5.(3) no
C16 N1 C20B C19B . . . . 10.(2) no
Zn1 N1 C20B C19B . . . . 175.4(13) no
C18B C19B C20B N1 . . . . -17.(3) no
