# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_yyy
_database_code_depnum_ccdc_archive 'CCDC 1981484'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 N2 O8 Zn'
_chemical_formula_sum            'C25 H18 N2 O8 Zn'
_chemical_formula_weight         539.80

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.9215(14)
_cell_length_b                   11.0863(16)
_cell_length_c                   12.2729(17)
_cell_angle_alpha                111.943(2)
_cell_angle_beta                 102.760(2)
_cell_angle_gamma                106.552(2)
_cell_volume                     1116.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3197
_cell_measurement_theta_min      2.3032
_cell_measurement_theta_max      27.6448

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.157
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_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            6839
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         27.736
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5246
_reflns_number_gt                4233
_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-2014/7 (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)+(0.0477P)²+0.2011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5246
_refine_ls_number_parameters     332
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
O3 O -0.17420(16) 0.07387(17) 0.21479(14) 0.0363(4) Uani 1 1 d . . . . .
C8 C -0.1444(2) 0.1476(2) 0.15834(19) 0.0309(5) Uani 1 1 d . . . . .
Zn1 Zn 0.61163(2) 0.03970(2) 0.22156(2) 0.02484(9) Uani 1 1 d . . . . .
O8 O 0.50074(17) -0.13515(17) 0.04057(14) 0.0320(3) Uani 1 1 d D . . . .
O1 O 0.47311(16) 0.13044(17) 0.17389(14) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.30513(19) -0.00573(19) 0.21648(17) 0.0450(4) Uani 1 1 d . . . . .
O7 O 0.22690(18) 0.41822(15) 0.04436(14) 0.0346(3) Uani 1 1 d . . . . .
O6 O 0.1038(3) 0.3699(2) -0.50355(18) 0.0661(6) Uani 1 1 d . . . . .
O5 O -0.0018(2) 0.14370(17) -0.54887(15) 0.0429(4) Uani 1 1 d . . . . .
H5 H -0.0356 0.1330 -0.6207 0.064 Uiso 1 1 calc R U . . .
O4 O -0.23169(18) 0.1935(2) 0.11802(19) 0.0558(5) Uani 1 1 d . . . . .
N1 N 0.68817(19) 0.17919(19) 0.41678(16) 0.0286(4) Uani 1 1 d . . . . .
N2 N 0.59284(18) -0.10095(18) 0.30045(16) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.3458(2) 0.0874(2) 0.18589(18) 0.0276(4) Uani 1 1 d . . . . .
C3 C 0.1048(2) 0.1232(2) 0.17336(17) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.0786 0.0591 0.2048 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6428(2) -0.0394(2) 0.42717(19) 0.0272(4) Uani 1 1 d . . . . .
C4 C 0.0059(2) 0.1823(2) 0.14286(17) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.1827(2) 0.3137(2) 0.08203(18) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.6917(2) 0.1175(2) 0.49246(19) 0.0267(4) Uani 1 1 d . . . . .
C11 C 0.0887(2) 0.2056(2) -0.3003(2) 0.0335(5) Uani 1 1 d . . . . .
H11 H 0.0459 0.1112 -0.3626 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1870(2) 0.3769(2) -0.0828(2) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.2426(2) 0.1583(2) 0.15763(18) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.1263(3) 0.2365(2) -0.1747(2) 0.0338(5) Uani 1 1 d . . . . .
H10 H 0.1109 0.1637 -0.1522 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0448(2) 0.2770(2) 0.09480(19) 0.0279(4) Uani 1 1 d . . . . .
H5A H -0.0220 0.3151 0.0715 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1141(2) 0.3133(2) -0.3346(2) 0.0318(5) Uani 1 1 d . . . . .
C7 C 0.2821(2) 0.2566(2) 0.11341(19) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.3754 0.2836 0.1050 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5437(2) -0.2428(2) 0.2359(2) 0.0349(5) Uani 1 1 d . . . . .
H25 H 0.5087 -0.2859 0.1482 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7377(2) 0.1957(2) 0.6220(2) 0.0352(5) Uani 1 1 d . . . . .
H19 H 0.7372 0.1510 0.6728 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1768(3) 0.4536(2) -0.2411(2) 0.0390(5) Uani 1 1 d . . . . .
H13 H 0.1951 0.5266 -0.2632 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7338(3) 0.3200(2) 0.4692(2) 0.0385(5) Uani 1 1 d . . . . .
H16 H 0.7324 0.3629 0.4170 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7840(3) 0.3407(3) 0.6742(2) 0.0431(6) Uani 1 1 d . . . . .
H18 H 0.8162 0.3955 0.7612 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6477(3) -0.1180(3) 0.4918(2) 0.0384(5) Uani 1 1 d . . . . .
H22 H 0.6849 -0.0732 0.5797 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7828(3) 0.4047(3) 0.5976(2) 0.0449(6) Uani 1 1 d . . . . .
H17 H 0.8143 0.5029 0.6316 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2123(3) 0.4857(2) -0.1159(2) 0.0371(5) Uani 1 1 d . . . . .
H14 H 0.2530 0.5800 -0.0537 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0729(3) 0.2806(3) -0.4692(2) 0.0368(5) Uani 1 1 d . . . . .
C24 C 0.5432(3) -0.3269(3) 0.2947(3) 0.0426(6) Uani 1 1 d . . . . .
H24 H 0.5071 -0.4251 0.2475 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5969(3) -0.2632(3) 0.4243(3) 0.0435(6) Uani 1 1 d . . . . .
H23 H 0.5989 -0.3179 0.4660 0.052 Uiso 1 1 calc R U . . .
H8A H 0.528(3) -0.130(3) -0.013(2) 0.052 Uiso 1 1 d D U . . .
H8B H 0.4112(19) -0.154(3) 0.014(2) 0.052 Uiso 1 1 d 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
O3 C8 1.270(3) . ?
O3 Zn1 2.0757(15) 1_455 ?
C8 O4 1.226(3) . ?
C8 C4 1.504(3) . ?
Zn1 O1 2.0286(14) . ?
Zn1 O3 2.0757(15) 1_655 ?
Zn1 O8 2.0951(15) . ?
Zn1 N2 2.1085(17) . ?
Zn1 N1 2.1134(17) . ?
O8 H8A 0.780(16) . ?
O8 H8B 0.810(16) . ?
O1 C1 1.279(2) . ?
O2 C1 1.221(2) . ?
O7 C9 1.376(2) . ?
O7 C6 1.396(2) . ?
O6 C15 1.202(3) . ?
O5 C15 1.319(3) . ?
O5 H5 0.8200 . ?
N1 C16 1.332(3) . ?
N1 C20 1.344(3) . ?
N2 C25 1.342(3) . ?
N2 C21 1.343(3) . ?
C1 C2 1.514(3) . ?
C3 C4 1.386(3) . ?
C3 C2 1.388(3) . ?
C3 H3 0.9300 . ?
C21 C22 1.384(3) . ?
C21 C20 1.485(3) . ?
C4 C5 1.390(3) . ?
C6 C5 1.374(3) . ?
C6 C7 1.376(3) . ?
C20 C19 1.383(3) . ?
C11 C10 1.383(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C9 C10 1.382(3) . ?
C9 C14 1.386(3) . ?
C2 C7 1.388(3) . ?
C10 H10 0.9300 . ?
C5 H5A 0.9300 . ?
C12 C13 1.386(3) . ?
C12 C15 1.483(3) . ?
C7 H7 0.9300 . ?
C25 C24 1.375(3) . ?
C25 H25 0.9300 . ?
C19 C18 1.373(3) . ?
C19 H19 0.9300 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C18 C17 1.373(4) . ?
C18 H18 0.9300 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C24 C23 1.372(4) . ?
C24 H24 0.9300 . ?
C23 H23 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
C8 O3 Zn1 110.47(13) . 1_455 ?
O4 C8 O3 122.88(19) . . ?
O4 C8 C4 118.8(2) . . ?
O3 C8 C4 118.28(18) . . ?
O1 Zn1 O3 127.92(6) . 1_655 ?
O1 Zn1 O8 89.83(6) . . ?
O3 Zn1 O8 94.20(6) 1_655 . ?
O1 Zn1 N2 132.16(6) . . ?
O3 Zn1 N2 99.82(6) 1_655 . ?
O8 Zn1 N2 89.53(6) . . ?
O1 Zn1 N1 93.20(6) . . ?
O3 Zn1 N1 95.49(6) 1_655 . ?
O8 Zn1 N1 165.01(6) . . ?
N2 Zn1 N1 77.57(7) . . ?
Zn1 O8 H8A 118(2) . . ?
Zn1 O8 H8B 111.8(19) . . ?
H8A O8 H8B 104(2) . . ?
C1 O1 Zn1 114.30(13) . . ?
C9 O7 C6 118.38(16) . . ?
C15 O5 H5 109.5 . . ?
C16 N1 C20 118.60(18) . . ?
C16 N1 Zn1 125.78(15) . . ?
C20 N1 Zn1 115.61(14) . . ?
C25 N2 C21 118.50(18) . . ?
C25 N2 Zn1 125.82(15) . . ?
C21 N2 Zn1 115.57(13) . . ?
O2 C1 O1 123.96(19) . . ?
O2 C1 C2 120.22(18) . . ?
O1 C1 C2 115.81(17) . . ?
C4 C3 C2 120.86(18) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
N2 C21 C22 121.7(2) . . ?
N2 C21 C20 115.69(17) . . ?
C22 C21 C20 122.61(19) . . ?
C3 C4 C5 119.49(17) . . ?
C3 C4 C8 122.81(18) . . ?
C5 C4 C8 117.70(18) . . ?
C5 C6 C7 121.43(18) . . ?
C5 C6 O7 119.16(18) . . ?
C7 C6 O7 119.28(18) . . ?
N1 C20 C19 121.8(2) . . ?
N1 C20 C21 115.38(17) . . ?
C19 C20 C21 122.85(19) . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
O7 C9 C10 123.47(18) . . ?
O7 C9 C14 115.98(19) . . ?
C10 C9 C14 120.5(2) . . ?
C3 C2 C7 119.06(18) . . ?
C3 C2 C1 120.00(18) . . ?
C7 C2 C1 120.93(17) . . ?
C11 C10 C9 119.16(19) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C6 C5 C4 119.35(18) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 C15 121.0(2) . . ?
C13 C12 C15 119.8(2) . . ?
C6 C7 C2 119.76(18) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
N2 C25 C24 122.5(2) . . ?
N2 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C18 C19 C20 118.7(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C16 C17 122.7(2) . . ?
N1 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C18 C17 C16 118.4(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C13 C14 C9 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
O6 C15 O5 122.7(2) . . ?
O6 C15 C12 123.6(2) . . ?
O5 C15 C12 113.7(2) . . ?
C23 C24 C25 118.8(2) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C8 O4 1.9(3) 1_455 . . . ?
Zn1 O3 C8 C4 -179.38(13) 1_455 . . . ?
Zn1 O1 C1 O2 -3.9(3) . . . . ?
Zn1 O1 C1 C2 176.97(12) . . . . ?
C25 N2 C21 C22 1.5(3) . . . . ?
Zn1 N2 C21 C22 -175.11(16) . . . . ?
C25 N2 C21 C20 -178.48(17) . . . . ?
Zn1 N2 C21 C20 4.9(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C3 C4 C8 -179.95(17) . . . . ?
O4 C8 C4 C3 -173.1(2) . . . . ?
O3 C8 C4 C3 8.1(3) . . . . ?
O4 C8 C4 C5 6.4(3) . . . . ?
O3 C8 C4 C5 -172.41(18) . . . . ?
C9 O7 C6 C5 -88.9(2) . . . . ?
C9 O7 C6 C7 95.3(2) . . . . ?
C16 N1 C20 C19 1.6(3) . . . . ?
Zn1 N1 C20 C19 -179.22(15) . . . . ?
C16 N1 C20 C21 -178.54(18) . . . . ?
Zn1 N1 C20 C21 0.6(2) . . . . ?
N2 C21 C20 N1 -3.7(3) . . . . ?
C22 C21 C20 N1 176.35(19) . . . . ?
N2 C21 C20 C19 176.13(18) . . . . ?
C22 C21 C20 C19 -3.8(3) . . . . ?
C6 O7 C9 C10 -10.4(3) . . . . ?
C6 O7 C9 C14 170.17(19) . . . . ?
C4 C3 C2 C7 1.5(3) . . . . ?
C4 C3 C2 C1 -177.21(17) . . . . ?
O2 C1 C2 C3 3.6(3) . . . . ?
O1 C1 C2 C3 -177.18(17) . . . . ?
O2 C1 C2 C7 -175.0(2) . . . . ?
O1 C1 C2 C7 4.2(3) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
O7 C9 C10 C11 179.55(19) . . . . ?
C14 C9 C10 C11 -1.0(3) . . . . ?
C7 C6 C5 C4 1.3(3) . . . . ?
O7 C6 C5 C4 -174.38(17) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C8 C4 C5 C6 178.52(18) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C12 C15 -179.5(2) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
O7 C6 C7 C2 176.47(17) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
C1 C2 C7 C6 176.52(18) . . . . ?
C21 N2 C25 C24 -0.2(3) . . . . ?
Zn1 N2 C25 C24 175.97(17) . . . . ?
N1 C20 C19 C18 -1.5(3) . . . . ?
C21 C20 C19 C18 178.7(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C15 C12 C13 C14 178.4(2) . . . . ?
C20 N1 C16 C17 -0.7(3) . . . . ?
Zn1 N1 C16 C17 -179.81(18) . . . . ?
C20 C19 C18 C17 0.5(4) . . . . ?
N2 C21 C22 C23 -1.5(3) . . . . ?
C20 C21 C22 C23 178.4(2) . . . . ?
C19 C18 C17 C16 0.3(4) . . . . ?
N1 C16 C17 C18 -0.2(4) . . . . ?
C12 C13 C14 C9 0.9(4) . . . . ?
O7 C9 C14 C13 179.4(2) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C11 C12 C15 O6 -173.6(2) . . . . ?
C13 C12 C15 O6 7.4(4) . . . . ?
C11 C12 C15 O5 6.6(3) . . . . ?
C13 C12 C15 O5 -172.4(2) . . . . ?
N2 C25 C24 C23 -1.0(3) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O4 0.810(16) 1.93(2) 2.667(2) 151(2) 2
O8 H8A O1 0.780(16) 1.968(19) 2.719(2) 161(3) 2_655
C17 H17 O6 0.93 2.59 3.158(3) 120.2 2_665
C22 H22 O2 0.93 2.29 3.185(3) 161.4 2_656
C16 H16 O6 0.93 2.59 3.171(3) 121.4 2_665
C19 H19 O2 0.93 2.47 3.396(3) 170.9 2_656
C25 H25 O8 0.93 2.49 3.055(3) 119.0 .
O5 H5 O3 0.82 1.91 2.704(2) 161.2 1_554
O5 H5 O3 0.82 1.91 2.704(2) 161.2 1_554
C25 H25 O8 0.93 2.49 3.055(3) 119.0 .
C19 H19 O2 0.93 2.47 3.396(3) 170.9 2_656
C16 H16 O6 0.93 2.59 3.171(3) 121.4 2_665
C22 H22 O2 0.93 2.29 3.185(3) 161.4 2_656
C17 H17 O6 0.93 2.59 3.158(3) 120.2 2_665
O8 H8A O1 0.780(16) 1.968(19) 2.719(2) 161(3) 2_655
O8 H8B O4 0.810(16) 1.93(2) 2.667(2) 151(2) 2
O5 H5 O3 0.82 1.91 2.704(2) 161.2 1_554
C25 H25 O8 0.93 2.49 3.055(3) 119.0 .
C19 H19 O2 0.93 2.47 3.396(3) 170.9 2_656
C16 H16 O6 0.93 2.59 3.171(3) 121.4 2_665
C22 H22 O2 0.93 2.29 3.185(3) 161.4 2_656
C17 H17 O6 0.93 2.59 3.158(3) 120.2 2_665
O8 H8A O1 0.780(16) 1.968(19) 2.719(2) 161(3) 2_655
O8 H8B O4 0.810(16) 1.93(2) 2.667(2) 151(2) 2

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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 1981485'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_audit_creation_date             2019-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C200 H120 N16 O56 Zn12), C10 H8 N2'
_chemical_formula_sum            'C60 H38 N6 O14 Zn3'
_chemical_formula_weight         1263.07
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.621(5)
_cell_length_b                   9.236(4)
_cell_length_c                   18.455(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.21(2)
_cell_angle_gamma                90
_cell_volume                     5503(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      68.6290
_cell_measurement_theta_min      4.8780
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8157
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.006
_diffrn_reflns_theta_max         66.006
_diffrn_reflns_theta_min         4.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -19.00   1.00    5.00    --  -40.08 -38.00 120.00   87
  2  ω   -113.00 -16.00   1.00    5.00    --  -40.08 -38.00  30.00   97
  3  ω     72.00 103.00   1.00    5.00    --   40.08 165.00  25.00   31
  4  ω     55.00 176.00   1.00   15.00    --  105.48  15.00 -30.00  121
  5  ω     99.00 166.00   1.00   15.00    --  105.48 125.00 150.00   67
  6  ω     36.00 119.00   1.00   15.00    --  105.48 -45.00-120.00   83
  7  ω     42.00 131.00   1.00   15.00    --  105.48 -45.00  30.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0460026000
_diffrn_orient_matrix_UB_12      -0.0135495000
_diffrn_orient_matrix_UB_13      -0.0105626000
_diffrn_orient_matrix_UB_21      0.0098353000
_diffrn_orient_matrix_UB_22      0.1339640000
_diffrn_orient_matrix_UB_23      0.0484543000
_diffrn_orient_matrix_UB_31      0.0080493000
_diffrn_orient_matrix_UB_32      -0.0981196000
_diffrn_orient_matrix_UB_33      0.0681413000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3321
_reflns_number_total             4727
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.068
_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)+(0.1607P)²+26.4625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(N3A) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Fixed Sof: C16(0.5) H16(0.5) N3(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5)
 C18(0.5) C17(0.5) H17(0.5) C5AA(0.5) H5AA(0.5) N3A(0.5) C1AA(0.5) H1AA(0.5)
 C2AA(0.5) H2AA(0.5) C3AA(0.5) C4AA(0.5) H4AA(0.5) Zn(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C27(H27), C3(H3), C26(H26), C10(H10), C14(H14), C30(H30),
 C13(H13), C29(H29), C11(H11), C22(H22), C21(H21), C25(H25), C24(H24), C16(H16),
  C20(H20), C19(H19), C17(H17), C5AA(H5AA), C1AA(H1AA), C2AA(H2AA), C4AA(H4AA)
4.b Fitted hexagon refined as free rotating group:
 C16(N3,C20,C19,C18,C17), C5AA(N3A,C1AA,C2AA,C3AA,C4AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Zn01 Zn 0.84766(3) 0.75364(13) 0.52717(5) 0.0722(4) Uani 1 1 d . . . . .
O4 O 0.82120(16) 0.2710(6) 0.9260(3) 0.0683(13) Uani 1 1 d . . . . .
O5 O 0.72255(16) 0.3023(6) 0.6895(3) 0.0748(14) Uani 1 1 d . . . . .
O3 O 0.86639(18) 0.4438(8) 0.9181(3) 0.0942(19) Uani 1 1 d . . . . .
N1 N 0.90511(17) 0.8290(7) 0.5218(3) 0.0644(15) Uani 1 1 d . . . . .
N2 N 0.8166(2) 0.9474(9) 0.5399(4) 0.084(2) Uani 1 1 d . . . . .
C6 C 0.81829(19) 0.3893(8) 0.8122(4) 0.0568(15) Uani 1 1 d . . . . .
C5 C 0.77920(19) 0.3354(7) 0.7880(4) 0.0557(15) Uani 1 1 d . . . . .
H5 H 0.7652 0.2808 0.8190 0.067 Uiso 1 1 calc R . . . .
C8 C 0.8368(2) 0.3693(8) 0.8907(4) 0.0603(17) Uani 1 1 d . . . . .
C7 C 0.8386(2) 0.4699(8) 0.7650(4) 0.0632(17) Uani 1 1 d . . . . .
H7 H 0.8649 0.5060 0.7811 0.076 Uiso 1 1 calc R . . . .
C4 C 0.7612(2) 0.3635(8) 0.7174(4) 0.0650(18) Uani 1 1 d . . . . .
C28 C 0.9801(2) 0.9644(8) 0.5052(4) 0.0609(17) Uani 1 1 d . . . . .
C9 C 0.6877(2) 0.3672(8) 0.7074(4) 0.0631(18) Uani 1 1 d . . . . .
C27 C 0.9478(2) 0.9606(9) 0.4489(4) 0.0668(18) Uani 1 1 d . . . . .
H27 H 0.9506 1.0031 0.4042 0.080 Uiso 1 1 calc R . . . .
O1 O 0.8200(3) 0.6234(10) 0.5843(4) 0.137(3) Uani 1 1 d . . . . .
O2 O 0.8779(3) 0.6246(10) 0.6577(4) 0.135(3) Uani 1 1 d . . . . .
C3 C 0.7808(3) 0.4447(9) 0.6703(4) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.7679 0.4642 0.6231 0.089 Uiso 1 1 calc R . . . .
C26 C 0.9108(2) 0.8931(10) 0.4587(4) 0.074(2) Uani 1 1 d . . . . .
H26 H 0.8891 0.8923 0.4199 0.089 Uiso 1 1 calc R . . . .
C10 C 0.6875(2) 0.4874(10) 0.7499(4) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.7125 0.5294 0.7697 0.088 Uiso 1 1 calc R . . . .
O6 O 0.53995(19) 0.4969(14) 0.7214(4) 0.153(4) Uani 1 1 d . . . . .
C14 C 0.6505(2) 0.3018(10) 0.6777(5) 0.081(2) Uani 1 1 d . . . . .
H14 H 0.6506 0.2211 0.6476 0.097 Uiso 1 1 calc R . . . .
C23 C 0.7638(2) 1.1870(11) 0.5108(5) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.8202(3) 0.4969(10) 0.6947(4) 0.074(2) Uani 1 1 d . . . . .
C30 C 0.9373(3) 0.8318(10) 0.5759(4) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.9340 0.7886 0.6202 0.095 Uiso 1 1 calc R . . . .
C13 C 0.6142(3) 0.3574(12) 0.6934(5) 0.086(3) Uani 1 1 d . . . . .
H13 H 0.5895 0.3118 0.6747 0.104 Uiso 1 1 calc R . . . .
C29 C 0.9744(2) 0.8939(10) 0.5699(4) 0.080(2) Uani 1 1 d . . . . .
H29 H 0.9959 0.8894 0.6087 0.096 Uiso 1 1 calc R . . . .
C11 C 0.6512(3) 0.5476(12) 0.7641(5) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.6515 0.6321 0.7916 0.101 Uiso 1 1 calc R . . . .
C22 C 0.7494(3) 1.0566(13) 0.5297(5) 0.091(3) Uani 1 1 d . . . . .
H22 H 0.7214 1.0448 0.5328 0.109 Uiso 1 1 calc R . . . .
C12 C 0.6128(2) 0.4794(15) 0.7362(5) 0.094(3) Uani 1 1 d . . . . .
C21 C 0.7763(3) 0.9414(13) 0.5445(5) 0.089(3) Uani 1 1 d . . . . .
H21 H 0.7656 0.8542 0.5585 0.107 Uiso 1 1 calc R . . . .
O7 O 0.5750(2) 0.664(2) 0.7848(6) 0.220(8) Uani 1 1 d . . . . .
C1 C 0.8426(4) 0.5874(12) 0.6436(5) 0.101(3) Uani 1 1 d . . . . .
C25 C 0.8306(3) 1.0774(12) 0.5246(8) 0.124(5) Uani 1 1 d . . . . .
H25 H 0.8589 1.0871 0.5235 0.149 Uiso 1 1 calc R . . . .
C24 C 0.8067(3) 1.1969(12) 0.5104(9) 0.134(6) Uani 1 1 d . . . . .
H24 H 0.8186 1.2849 0.5006 0.160 Uiso 1 1 calc R . . . .
C15 C 0.5743(3) 0.547(2) 0.7492(6) 0.135(6) Uani 1 1 d . . . . .
C16 C 0.5198(4) 0.7668(15) 0.8809(8) 0.099(7) Uani 0.5 1 d . U P A -1
H16 H 0.5410 0.7000 0.8791 0.118 Uiso 0.5 1 calc R . P A -1
N3 N 0.4898(4) 0.7868(13) 0.8202(6) 0.081(4) Uani 0.5 1 d G U P A -1
C20 C 0.4582(4) 0.8867(17) 0.8228(7) 0.109(7) Uani 0.5 1 d G U P A -1
H20 H 0.4382 0.9001 0.7822 0.131 Uiso 0.5 1 calc R . P A -1
C19 C 0.4566(4) 0.9667(16) 0.8861(8) 0.120(8) Uani 0.5 1 d G U P A -1
H19 H 0.4354 1.0335 0.8879 0.144 Uiso 0.5 1 calc R . P A -1
C18 C 0.4866(5) 0.9467(16) 0.9468(7) 0.073(5) Uani 0.5 1 d G U P A -1
C17 C 0.5182(5) 0.8468(18) 0.9442(7) 0.125(8) Uani 0.5 1 d G U P A -1
H17 H 0.5382 0.8334 0.9848 0.150 Uiso 0.5 1 calc R . P A -1
C5AA C 0.4530(3) 1.1719(14) 1.0997(7) 0.085(5) Uani 0.5 1 d . U P A -1
H5AA H 0.4281 1.2057 1.1121 0.102 Uiso 0.5 1 calc R . P A -1
N3A N 0.4901(3) 1.2044(13) 1.1438(6) 0.078(4) Uani 0.5 1 d G U P A -1
C1AA C 0.5273(3) 1.1538(14) 1.1253(7) 0.083(5) Uani 0.5 1 d G U P A -1
H1AA H 0.5521 1.1756 1.1548 0.100 Uiso 0.5 1 calc R . P A -1
C2AA C 0.5276(3) 1.0707(14) 1.0625(8) 0.097(8) Uani 0.5 1 d G U P A -1
H2AA H 0.5525 1.0368 1.0501 0.116 Uiso 0.5 1 calc R . P A -1
C3AA C 0.4905(4) 1.0381(13) 1.0184(6) 0.074(4) Uani 0.5 1 d G U P A -1
C4AA C 0.4533(3) 1.0887(14) 1.0370(6) 0.090(5) Uani 0.5 1 d G U P A -1
H4AA H 0.4285 1.0669 1.0074 0.108 Uiso 0.5 1 calc R . P A -1
Zn Zn 0.49067(8) 0.6596(2) 0.73184(16) 0.0773(8) Uani 0.5 1 d . . P B 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
Zn01 O4 1.955(5) 6_565 ?
Zn01 N1 2.015(6) . ?
Zn01 N2 2.086(8) . ?
Zn01 O1 1.910(7) . ?
O4 Zn01 1.955(5) 6_566 ?
O4 C8 1.265(9) . ?
O5 C4 1.410(8) . ?
O5 C9 1.365(9) . ?
O3 C8 1.234(9) . ?
N1 C26 1.343(9) . ?
N1 C30 1.342(9) . ?
N2 C21 1.331(11) . ?
N2 C25 1.330(13) . ?
C6 C5 1.382(9) . ?
C6 C8 1.498(10) . ?
C6 C7 1.384(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(10) . ?
C7 H7 0.9300 . ?
C7 C2 1.372(11) . ?
C4 C3 1.373(11) . ?
C28 C28 1.492(12) 5_776 ?
C28 C27 1.370(10) . ?
C28 C29 1.394(10) . ?
C9 C10 1.361(12) . ?
C9 C14 1.396(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(10) . ?
O1 C1 1.274(14) . ?
O2 C1 1.194(13) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(11) . ?
C26 H26 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.366(11) . ?
O6 C15 1.251(15) . ?
O6 Zn 2.229(11) . ?
O6 Zn 2.061(12) 2_656 ?
C14 H14 0.9300 . ?
C14 C13 1.360(13) . ?
C23 C23 1.49(2) 7_676 ?
C23 C22 1.355(14) . ?
C23 C24 1.402(12) . ?
C2 C1 1.523(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.358(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(15) . ?
C29 H29 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.433(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.380(15) . ?
C12 C15 1.450(15) . ?
C21 H21 0.9300 . ?
O7 C15 1.27(2) . ?
O7 Zn 2.121(8) 2_656 ?
C25 H25 0.9300 . ?
C25 C24 1.356(16) . ?
C24 H24 0.9300 . ?
C15 Zn 2.432(13) 2_656 ?
C16 H16 0.9300 . ?
C16 N3 1.3900 . ?
C16 C17 1.3900 . ?
N3 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C18 C3AA 1.557(13) . ?
C17 H17 0.9300 . ?
C5AA H5AA 0.9300 . ?
C5AA N3A 1.3900 . ?
C5AA C4AA 1.3900 . ?
N3A C1AA 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.3900 . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.3900 . ?
C3AA C4AA 1.3900 . ?
C4AA H4AA 0.9300 . ?
Zn O6 2.061(12) 2_656 ?
Zn O7 2.121(8) 2_656 ?
Zn C15 2.432(13) 2_656 ?
Zn Zn 0.839(5) 2_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
O4 Zn01 N1 106.3(2) 6_565 . ?
O4 Zn01 N2 93.0(3) 6_565 . ?
N1 Zn01 N2 100.3(3) . . ?
O1 Zn01 O4 105.9(3) . 6_565 ?
O1 Zn01 N1 139.6(4) . . ?
O1 Zn01 N2 101.7(4) . . ?
C8 O4 Zn01 114.9(5) . 6_566 ?
C9 O5 C4 117.8(6) . . ?
C26 N1 Zn01 116.0(5) . . ?
C30 N1 Zn01 127.2(5) . . ?
C30 N1 C26 116.5(6) . . ?
C21 N2 Zn01 118.1(7) . . ?
C25 N2 Zn01 124.3(6) . . ?
C25 N2 C21 115.1(9) . . ?
C5 C6 C8 119.6(6) . . ?
C5 C6 C7 119.5(7) . . ?
C7 C6 C8 120.8(6) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
O4 C8 C6 116.8(6) . . ?
O3 C8 O4 122.5(7) . . ?
O3 C8 C6 120.8(7) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.6(7) . . ?
C2 C7 H7 119.7 . . ?
C5 C4 O5 120.7(7) . . ?
C3 C4 O5 117.4(7) . . ?
C3 C4 C5 121.9(7) . . ?
C27 C28 C28 120.1(8) . 5_776 ?
C27 C28 C29 117.1(6) . . ?
C29 C28 C28 122.8(8) . 5_776 ?
O5 C9 C14 115.0(8) . . ?
C10 C9 O5 124.9(7) . . ?
C10 C9 C14 120.2(8) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(7) . . ?
C26 C27 H27 120.0 . . ?
C1 O1 Zn01 112.1(7) . . ?
C4 C3 H3 120.7 . . ?
C4 C3 C2 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
N1 C26 C27 122.6(7) . . ?
N1 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(8) . . ?
C11 C10 H10 119.3 . . ?
C15 O6 Zn 109.4(12) . . ?
C15 O6 Zn 91.1(10) . 2_656 ?
Zn O6 Zn 22.10(16) 2_656 . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.3(10) . . ?
C13 C14 H14 120.4 . . ?
C22 C23 C23 123.0(9) . 7_676 ?
C22 C23 C24 116.1(10) . . ?
C24 C23 C23 120.8(11) . 7_676 ?
C7 C2 C3 120.2(7) . . ?
C7 C2 C1 120.1(8) . . ?
C3 C2 C1 119.6(8) . . ?
N1 C30 H30 118.0 . . ?
N1 C30 C29 124.0(7) . . ?
C29 C30 H30 118.0 . . ?
C14 C13 H13 118.9 . . ?
C14 C13 C12 122.2(8) . . ?
C12 C13 H13 118.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(10) . . ?
C12 C11 H11 120.3 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(8) . . ?
C21 C22 H22 119.9 . . ?
C13 C12 C11 117.7(9) . . ?
C13 C12 C15 123.0(11) . . ?
C11 C12 C15 119.1(12) . . ?
N2 C21 C22 124.1(9) . . ?
N2 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C15 O7 Zn 88.0(8) . 2_656 ?
O1 C1 C2 113.9(10) . . ?
O2 C1 O1 122.4(9) . . ?
O2 C1 C2 123.7(10) . . ?
N2 C25 H25 117.7 . . ?
N2 C25 C24 124.7(8) . . ?
C24 C25 H25 117.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(10) . . ?
C25 C24 H24 120.2 . . ?
O6 C15 C12 121.4(16) . . ?
O6 C15 O7 118.4(13) . . ?
O6 C15 Zn 57.9(7) . 2_656 ?
C12 C15 Zn 178.8(8) . 2_656 ?
O7 C15 C12 120.0(12) . . ?
O7 C15 Zn 60.6(7) . 2_656 ?
N3 C16 H16 120.0 . . ?
N3 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 N3 C20 120.0 . . ?
N3 C20 H20 120.0 . . ?
N3 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 C3AA 125.1(11) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C3AA 114.6(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3A C5AA H5AA 120.0 . . ?
N3A C5AA C4AA 120.0 . . ?
C4AA C5AA H5AA 120.0 . . ?
C5AA N3A C1AA 120.0 . . ?
N3A C1AA H1AA 120.0 . . ?
C2AA C1AA N3A 120.0 . . ?
C2AA C1AA H1AA 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
C1AA C2AA C3AA 120.0 . . ?
C3AA C2AA H2AA 120.0 . . ?
C2AA C3AA C18 125.1(11) . . ?
C4AA C3AA C18 114.9(11) . . ?
C4AA C3AA C2AA 120.0 . . ?
C5AA C4AA H4AA 120.0 . . ?
C3AA C4AA C5AA 120.0 . . ?
C3AA C4AA H4AA 120.0 . . ?
O6 Zn O6 86.7(5) 2_656 . ?
O6 Zn O7 62.3(5) 2_656 2_656 ?
O6 Zn C15 31.0(5) 2_656 2_656 ?
O6 Zn C15 112.2(5) . 2_656 ?
O7 Zn O6 136.6(6) 2_656 . ?
O7 Zn C15 31.4(5) 2_656 2_656 ?
Zn Zn O6 67.6(4) 2_656 . ?
Zn Zn O6 90.3(4) 2_656 2_656 ?
Zn Zn O7 136.0(6) 2_656 2_656 ?
Zn Zn C15 115.7(5) 2_656 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.334 0.250 51.8 16.7 ?
2 0.000 0.666 0.750 51.8 16.8 ?
3 0.500 0.166 0.750 51.8 16.8 ?
4 0.500 0.834 0.250 51.8 16.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.780
