# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2046401'
loop_
_audit_author_name
_audit_author_address
'Long Tang'
;Laboratory of New energy and new function materials
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-07-07 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         ?
_chemical_formula_sum            'C36 H30 N4 O8 Zn'
_chemical_formula_weight         712.01

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                   9.764(3)
_cell_length_b                   11.687(3)
_cell_length_c                   15.345(4)
_cell_angle_alpha                106.065(4)
_cell_angle_beta                 91.671(4)
_cell_angle_gamma                102.175(3)
_cell_volume                     1637.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5432
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9856
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7395
_reflns_number_gt                4607
_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)+(0.0400P)²+2.0553P] 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         7395
_refine_ls_number_parameters     451
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.92554(5) 0.85671(4) 0.69697(3) 0.03768(14) Uani 1 1 d . . . . .
O1 O 0.8269(3) -0.0121(2) 0.71669(18) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.8875(4) 0.0164(3) 0.5849(2) 0.0667(9) Uani 1 1 d . . . . .
O3 O 0.5587(5) 0.2377(4) 0.4702(2) 0.0942(14) Uani 1 1 d D . . . .
O4 O 0.5146(4) 0.4014(3) 0.5665(2) 0.0761(10) Uani 1 1 d . . . . .
O5 O 0.7451(4) 0.5308(2) 0.87120(18) 0.0569(8) Uani 1 1 d . . . . .
O6 O 0.7073(3) 0.7121(3) 0.7867(2) 0.0745(10) Uani 1 1 d . . . . .
O7 O 0.9273(3) 0.8158(3) 0.81263(19) 0.0532(7) Uani 1 1 d . . . . .
O8 O 0.5210(4) 0.6584(3) 0.6408(2) 0.0730(10) Uani 1 1 d D . . . .
N1 N 0.8785(3) 0.7244(3) 0.5799(2) 0.0460(8) Uani 1 1 d . . . . .
N2 N 0.8863(4) 0.6436(3) 0.4333(2) 0.0516(9) Uani 1 1 d . . . . .
N3 N 0.3603(3) -0.0531(3) -0.2583(2) 0.0444(8) Uani 1 1 d . . . . .
N4 N 0.1362(3) -0.0785(3) -0.2988(2) 0.0413(7) Uani 1 1 d . . . . .
C1 C 0.8302(4) 0.0418(3) 0.6552(3) 0.0422(9) Uani 1 1 d . . . . .
C2 C 0.7583(4) 0.1483(3) 0.6752(3) 0.0381(8) Uani 1 1 d . . . . .
C3 C 0.6953(4) 0.1766(3) 0.6047(3) 0.0426(9) Uani 1 1 d . . . . .
H3A H 0.6924 0.1284 0.5450 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6357(4) 0.2784(3) 0.6241(3) 0.0438(9) Uani 1 1 d . . . . .
C5 C 0.6462(5) 0.3531(4) 0.7126(3) 0.0506(10) Uani 1 1 d . . . . .
H5 H 0.6087 0.4221 0.7245 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7110(5) 0.3272(3) 0.7833(3) 0.0455(10) Uani 1 1 d . . . . .
C7 C 0.7643(4) 0.2215(3) 0.7639(3) 0.0427(9) Uani 1 1 d . . . . .
H7 H 0.8042 0.2002 0.8112 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5629(5) 0.3119(4) 0.5515(3) 0.0554(11) Uani 1 1 d . . . . .
C9 C 0.7275(6) 0.4109(4) 0.8790(3) 0.0608(13) Uani 1 1 d . . . . .
H9A H 0.6447 0.3905 0.9100 0.073 Uiso 1 1 calc R U . . .
H9B H 0.8089 0.4038 0.9132 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7922(4) 0.6281(3) 0.9466(3) 0.0414(9) Uani 1 1 d . . . . .
C11 C 0.8307(4) 0.7422(3) 0.9296(2) 0.0345(8) Uani 1 1 d . . . . .
C12 C 0.8845(4) 0.8438(4) 1.0026(3) 0.0440(9) Uani 1 1 d . . . . .
H12 H 0.9106 0.9198 0.9922 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9008(5) 0.8366(4) 1.0903(3) 0.0576(11) Uani 1 1 d . . . . .
H13 H 0.9392 0.9061 1.1381 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8592(6) 0.7246(5) 1.1052(3) 0.0661(13) Uani 1 1 d . . . . .
H14 H 0.8673 0.7188 1.1643 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8056(5) 0.6203(4) 1.0347(3) 0.0555(11) Uani 1 1 d . . . . .
H15 H 0.7786 0.5451 1.0463 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8179(4) 0.7552(3) 0.8352(3) 0.0377(8) Uani 1 1 d . . . . .
C17 C 0.8360(5) 0.5995(4) 0.5587(3) 0.0560(11) Uani 1 1 d . . . . .
H17 H 0.8084 0.5560 0.6001 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8402(5) 0.5497(4) 0.4694(3) 0.0633(13) Uani 1 1 d . . . . .
H18 H 0.8162 0.4669 0.4379 0.076 Uiso 1 1 calc R U . . .
C19 C 0.9083(5) 0.7465(4) 0.5020(3) 0.0528(11) Uani 1 1 d . . . . .
H19 H 0.9408 0.8243 0.4958 0.063 Uiso 1 1 calc R U . . .
C20 C 0.9262(6) 0.6401(5) 0.3416(3) 0.0826(18) Uani 1 1 d . . . . .
H20A H 1.0263 0.6437 0.3412 0.099 Uiso 1 1 calc R U . . .
H20B H 0.9098 0.7126 0.3280 0.099 Uiso 1 1 calc R U . . .
C21 C 0.8495(5) 0.5294(4) 0.2667(3) 0.0557(11) Uani 1 1 d . . . . .
C22 C 0.9261(5) 0.4606(4) 0.2102(3) 0.0552(11) Uani 1 1 d . . . . .
H22 H 1.0235 0.4794 0.2214 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8614(4) 0.3637(4) 0.1367(3) 0.0494(10) Uani 1 1 d . . . . .
H23 H 0.9166 0.3191 0.0991 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7161(4) 0.3307(3) 0.1171(3) 0.0380(8) Uani 1 1 d . . . . .
C25 C 0.6391(4) 0.4006(4) 0.1752(3) 0.0536(11) Uani 1 1 d . . . . .
H25 H 0.5416 0.3818 0.1647 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7052(5) 0.4985(4) 0.2488(3) 0.0672(13) Uani 1 1 d . . . . .
H26 H 0.6511 0.5439 0.2867 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6513(4) 0.2279(3) 0.0365(2) 0.0359(8) Uani 1 1 d . . . . .
C28 C 0.7198(4) 0.1344(4) -0.0004(3) 0.0461(10) Uani 1 1 d . . . . .
H28 H 0.8043 0.1340 0.0290 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6655(4) 0.0431(4) -0.0789(3) 0.0480(10) Uani 1 1 d . . . . .
H29 H 0.7145 -0.0172 -0.1020 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5399(4) 0.0389(3) -0.1240(3) 0.0390(8) Uani 1 1 d . . . . .
C31 C 0.4682(4) 0.1274(4) -0.0871(3) 0.0499(10) Uani 1 1 d . . . . .
H31 H 0.3816 0.1250 -0.1153 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5233(4) 0.2203(4) -0.0083(3) 0.0469(10) Uani 1 1 d . . . . .
H32 H 0.4728 0.2794 0.0151 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4885(4) -0.0623(4) -0.2106(3) 0.0480(10) Uani 1 1 d . . . . .
H33A H 0.5626 -0.0627 -0.2514 0.058 Uiso 1 1 calc R U . . .
H33B H 0.4705 -0.1398 -0.1966 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3511(5) 0.0132(4) -0.3173(3) 0.0594(12) Uani 1 1 d . . . . .
H34 H 0.4256 0.0609 -0.3368 0.071 Uiso 1 1 calc R U . . .
C35 C 0.2136(5) -0.0033(4) -0.3422(3) 0.0552(11) Uani 1 1 d . . . . .
H35 H 0.1769 0.0313 -0.3827 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2289(4) -0.1071(3) -0.2494(3) 0.0423(9) Uani 1 1 d . . . . .
H36 H 0.2057 -0.1586 -0.2129 0.051 Uiso 1 1 calc R U . . .
H8A H 0.525(5) 0.5940(19) 0.612(2) 0.051 Uiso 1 1 d D U . . .
H8B H 0.580(3) 0.683(4) 0.680(2) 0.051 Uiso 1 1 d D U . . .
H3 H 0.544(5) 0.269(4) 0.435(2) 0.051 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
Zn1 O1 1.938(2) 1_565 ?
Zn1 O7 1.962(3) . ?
Zn1 N1 1.986(3) . ?
Zn1 N4 2.029(3) 1_666 ?
O1 C1 1.269(4) . ?
O1 Zn1 1.938(2) 1_545 ?
O2 C1 1.222(5) . ?
O3 C8 1.301(5) . ?
O3 H3 0.758(10) . ?
O4 C8 1.205(5) . ?
O5 C10 1.366(4) . ?
O5 C9 1.414(4) . ?
O6 C16 1.220(5) . ?
O7 C16 1.265(4) . ?
O8 H8A 0.771(10) . ?
O8 H8B 0.767(10) . ?
N1 C19 1.318(5) . ?
N1 C17 1.372(5) . ?
N2 C19 1.334(5) . ?
N2 C18 1.362(5) . ?
N2 C20 1.463(5) . ?
N3 C36 1.334(5) . ?
N3 C34 1.357(5) . ?
N3 C33 1.470(5) . ?
N4 C36 1.316(5) . ?
N4 C35 1.364(5) . ?
N4 Zn1 2.029(3) 1_444 ?
C1 C2 1.518(5) . ?
C2 C3 1.379(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.396(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C8 1.488(6) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(5) . ?
C6 C9 1.505(6) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.384(5) . ?
C10 C11 1.405(5) . ?
C11 C12 1.381(5) . ?
C11 C16 1.503(5) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C18 1.339(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.508(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.364(6) . ?
C21 C26 1.378(6) . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(5) . ?
C24 C27 1.478(5) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.383(5) . ?
C27 C28 1.396(5) . ?
C28 C29 1.373(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(5) . ?
C30 C33 1.503(5) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.343(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O7 104.90(12) 1_565 . ?
O1 Zn1 N1 117.75(13) 1_565 . ?
O7 Zn1 N1 120.06(13) . . ?
O1 Zn1 N4 111.17(12) 1_565 1_666 ?
O7 Zn1 N4 96.88(12) . 1_666 ?
N1 Zn1 N4 104.03(13) . 1_666 ?
C1 O1 Zn1 116.2(2) . 1_545 ?
C8 O3 H3 109(3) . . ?
C10 O5 C9 119.2(3) . . ?
C16 O7 Zn1 121.0(3) . . ?
H8A O8 H8B 110(5) . . ?
C19 N1 C17 105.0(3) . . ?
C19 N1 Zn1 121.0(3) . . ?
C17 N1 Zn1 133.1(3) . . ?
C19 N2 C18 106.7(4) . . ?
C19 N2 C20 123.3(4) . . ?
C18 N2 C20 129.5(4) . . ?
C36 N3 C34 106.7(3) . . ?
C36 N3 C33 125.8(3) . . ?
C34 N3 C33 127.5(3) . . ?
C36 N4 C35 105.3(3) . . ?
C36 N4 Zn1 123.1(3) . 1_444 ?
C35 N4 Zn1 131.6(3) . 1_444 ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 119.5(3) . . ?
O1 C1 C2 114.8(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 119.6(3) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 C8 118.1(3) . . ?
C3 C4 C8 121.8(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 C9 121.3(3) . . ?
C7 C6 C9 120.4(4) . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O4 C8 O3 123.0(4) . . ?
O4 C8 C4 122.8(4) . . ?
O3 C8 C4 114.2(4) . . ?
O5 C9 C6 106.3(3) . . ?
O5 C9 H9A 110.5 . . ?
C6 C9 H9A 110.5 . . ?
O5 C9 H9B 110.5 . . ?
C6 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O5 C10 C15 124.8(3) . . ?
O5 C10 C11 115.1(3) . . ?
C15 C10 C11 120.1(4) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C16 120.1(3) . . ?
C10 C11 C16 122.0(3) . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
O6 C16 O7 124.2(4) . . ?
O6 C16 C11 120.8(4) . . ?
O7 C16 C11 115.0(3) . . ?
C18 C17 N1 109.6(4) . . ?
C18 C17 H17 125.2 . . ?
N1 C17 H17 125.2 . . ?
C17 C18 N2 106.9(4) . . ?
C17 C18 H18 126.5 . . ?
N2 C18 H18 126.5 . . ?
N1 C19 N2 111.8(4) . . ?
N1 C19 H19 124.1 . . ?
N2 C19 H19 124.1 . . ?
N2 C20 C21 115.4(4) . . ?
N2 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
N2 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 C20 118.9(4) . . ?
C26 C21 C20 122.9(5) . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 121.9(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 116.5(4) . . ?
C25 C24 C27 123.3(3) . . ?
C23 C24 C27 120.2(3) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 121.2(4) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 116.2(3) . . ?
C32 C27 C24 122.6(3) . . ?
C28 C27 C24 121.1(3) . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 118.1(4) . . ?
C31 C30 C33 123.6(3) . . ?
C29 C30 C33 118.3(3) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 121.9(4) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N3 C33 C30 114.4(3) . . ?
N3 C33 H33A 108.7 . . ?
C30 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
C30 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 N3 106.9(4) . . ?
C35 C34 H34 126.5 . . ?
N3 C34 H34 126.5 . . ?
C34 C35 N4 109.5(4) . . ?
C34 C35 H35 125.3 . . ?
N4 C35 H35 125.3 . . ?
N4 C36 N3 111.7(3) . . ?
N4 C36 H36 124.2 . . ?
N3 C36 H36 124.2 . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2046404'
loop_
_audit_author_name
_audit_author_address
'Long Tang'
;Laboratory of New energy and new function materials
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-07-07 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         ?
_chemical_formula_sum            'C34 H24 N4 O8 Zn2'
_chemical_formula_weight         747.31

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9212(16)
_cell_length_b                   11.5181(11)
_cell_length_c                   17.0439(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.5296(16)
_cell_angle_gamma                90
_cell_volume                     3011.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4588
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.05

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18485
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7278
_reflns_number_gt                5113
_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)+(0.0600P)²+0.1558P] 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         7278
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.15611(2) 1.02606(3) 0.09665(2) 0.02468(9) Uani 1 1 d . . . . .
Zn2 Zn 0.28440(2) 0.97482(3) -0.02230(2) 0.02700(9) Uani 1 1 d . . . . .
O1 O 0.12704(12) 0.89774(17) 0.15791(13) 0.0377(5) Uani 1 1 d . . . . .
O2 O -0.01109(13) 0.93770(19) 0.10432(13) 0.0408(5) Uani 1 1 d . . . . .
O3 O 0.22633(12) 0.57464(19) 0.33821(13) 0.0388(5) Uani 1 1 d . . . . .
O4 O 0.13821(13) 0.50838(18) 0.41078(12) 0.0376(5) Uani 1 1 d . . . . .
O5 O -0.22868(12) 0.70410(18) 0.19680(12) 0.0384(5) Uani 1 1 d . . . . .
O6 O -0.27394(14) 0.90012(19) 0.10765(13) 0.0440(5) Uani 1 1 d . . . . .
O7 O -0.41320(15) 0.94145(19) 0.07307(14) 0.0480(6) Uani 1 1 d . . . . .
O8 O 0.16815(12) 0.97320(18) -0.00694(12) 0.0309(5) Uani 1 1 d . . . . .
H8 H 0.138(2) 1.006(3) -0.038(2) 0.037 Uiso 1 1 d . U . . .
N1 N 0.32803(14) 0.8193(2) -0.05028(13) 0.0291(5) Uani 1 1 d . . . . .
N2 N 0.42613(14) 0.6989(2) -0.07413(14) 0.0295(5) Uani 1 1 d . . . . .
N3 N 1.00215(15) 0.3214(2) 0.06659(14) 0.0317(5) Uani 1 1 d . . . . .
N4 N 1.09774(15) 0.18002(19) 0.09743(15) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.04640(17) 0.8794(2) 0.14940(16) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.02600(17) 0.7790(2) 0.19726(16) 0.0272(6) Uani 1 1 d . . . . .
C3 C 0.09428(18) 0.7121(2) 0.24421(17) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.1511 0.7272 0.2425 0.036 Uiso 1 1 calc R U . . .
C4 C 0.07817(17) 0.6231(2) 0.29367(16) 0.0283(6) Uani 1 1 d . . . . .
C5 C -0.00730(17) 0.5996(2) 0.29357(16) 0.0294(6) Uani 1 1 d . . . . .
H5 H -0.0185 0.5421 0.3277 0.035 Uiso 1 1 calc R U . . .
C6 C -0.07665(17) 0.6607(2) 0.24341(16) 0.0278(6) Uani 1 1 d . . . . .
C7 C -0.05947(17) 0.7516(2) 0.19650(16) 0.0268(6) Uani 1 1 d . . . . .
H7 H -0.1054 0.7945 0.1643 0.032 Uiso 1 1 calc R U . . .
C8 C 0.15337(17) 0.5621(2) 0.35150(17) 0.0290(6) Uani 1 1 d . . . . .
C9 C -0.16698(17) 0.6247(3) 0.24444(17) 0.0323(6) Uani 1 1 d . . . . .
H9A H -0.1789 0.5470 0.2224 0.039 Uiso 1 1 calc R U . . .
H9B H -0.1717 0.6242 0.3000 0.039 Uiso 1 1 calc R U . . .
C10 C -0.31035(17) 0.7026(3) 0.20689(16) 0.0305(6) Uani 1 1 d . . . . .
C11 C -0.36836(18) 0.7897(2) 0.16839(16) 0.0301(6) Uani 1 1 d . . . . .
C12 C -0.4527(2) 0.7885(3) 0.18075(19) 0.0408(7) Uani 1 1 d . . . . .
H12 H -0.4928 0.8440 0.1544 0.049 Uiso 1 1 calc R U . . .
C13 C -0.4778(2) 0.7093(3) 0.2297(2) 0.0482(9) Uani 1 1 d . . . . .
H13 H -0.5328 0.7137 0.2387 0.058 Uiso 1 1 calc R U . . .
C14 C -0.4199(2) 0.6223(3) 0.2658(2) 0.0447(8) Uani 1 1 d . . . . .
H14 H -0.4367 0.5671 0.2985 0.054 Uiso 1 1 calc R U . . .
C15 C -0.33794(19) 0.6173(3) 0.25354(17) 0.0375(7) Uani 1 1 d . . . . .
H15 H -0.3005 0.5570 0.2763 0.045 Uiso 1 1 calc R U . . .
C16 C -0.34998(19) 0.8831(2) 0.11330(17) 0.0311(6) Uani 1 1 d . . . . .
C17 C 0.28623(19) 0.7258(3) -0.09309(18) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.2262 0.7147 -0.1088 0.043 Uiso 1 1 calc R U . . .
C18 C 0.34549(18) 0.6520(2) -0.10908(18) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.3339 0.5828 -0.1381 0.043 Uiso 1 1 calc R U . . .
C19 C 0.41281(18) 0.8001(2) -0.03906(16) 0.0300(6) Uani 1 1 d . . . . .
H19 H 0.4569 0.8494 -0.0110 0.036 Uiso 1 1 calc R U . . .
C20 C 0.50960(18) 0.6491(2) -0.07087(16) 0.0297(6) Uani 1 1 d . . . . .
C21 C 0.51717(19) 0.5329(3) -0.0878(2) 0.0391(7) Uani 1 1 d . . . . .
H21 H 0.4676 0.4875 -0.1069 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5993(2) 0.4844(3) -0.0762(2) 0.0381(7) Uani 1 1 d . . . . .
H22 H 0.6042 0.4062 -0.0878 0.046 Uiso 1 1 calc R U . . .
C23 C 0.67465(18) 0.5503(2) -0.04744(17) 0.0306(6) Uani 1 1 d . . . . .
C24 C 0.66457(18) 0.6685(2) -0.03438(18) 0.0331(6) Uani 1 1 d . . . . .
H24 H 0.7138 0.7150 -0.0168 0.040 Uiso 1 1 calc R U . . .
C25 C 0.58327(18) 0.7177(2) -0.04701(17) 0.0316(6) Uani 1 1 d . . . . .
H25 H 0.5779 0.7971 -0.0395 0.038 Uiso 1 1 calc R U . . .
C26 C 0.76174(19) 0.4948(2) -0.02337(17) 0.0304(6) Uani 1 1 d . . . . .
C27 C 0.78208(19) 0.3961(2) -0.06232(18) 0.0356(7) Uani 1 1 d . . . . .
H27 H 0.7416 0.3675 -0.1081 0.043 Uiso 1 1 calc R U . . .
C28 C 0.86118(19) 0.3404(3) -0.03403(18) 0.0364(7) Uani 1 1 d . . . . .
H28 H 0.8741 0.2758 -0.0614 0.044 Uiso 1 1 calc R U . . .
C29 C 0.92112(18) 0.3806(2) 0.03479(17) 0.0303(6) Uani 1 1 d . . . . .
C30 C 0.9038(2) 0.4806(3) 0.07298(19) 0.0369(7) Uani 1 1 d . . . . .
H30 H 0.9450 0.5099 0.1181 0.044 Uiso 1 1 calc R U . . .
C31 C 0.82496(19) 0.5365(3) 0.04361(19) 0.0369(7) Uani 1 1 d . . . . .
H31 H 0.8138 0.6038 0.0693 0.044 Uiso 1 1 calc R U . . .
C32 C 1.0800(2) 0.3692(3) 0.1100(2) 0.0434(8) Uani 1 1 d . . . . .
H32 H 1.0904 0.4469 0.1241 0.052 Uiso 1 1 calc R U . . .
C33 C 1.1378(2) 0.2823(3) 0.1281(2) 0.0403(7) Uani 1 1 d . . . . .
H33 H 1.1961 0.2900 0.1569 0.048 Uiso 1 1 calc R U . . .
C34 C 1.01552(18) 0.2068(2) 0.06144(17) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.9729 0.1536 0.0361 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.925(2) . ?
Zn1 O1 1.9358(19) . ?
Zn1 O3 1.9841(19) 2 ?
Zn1 N4 2.004(2) 1_465 ?
Zn2 O8 1.938(2) . ?
Zn2 O4 2.0066(19) 2 ?
Zn2 O6 2.022(2) 3_575 ?
Zn2 N1 2.024(2) . ?
O1 C1 1.271(3) . ?
O2 C1 1.226(3) . ?
O3 C8 1.250(3) . ?
O3 Zn1 1.9840(19) 2_545 ?
O4 C8 1.262(3) . ?
O4 Zn2 2.0066(19) 2_545 ?
O5 C10 1.357(3) . ?
O5 C9 1.426(3) . ?
O6 C16 1.255(3) . ?
O6 Zn2 2.022(2) 3_575 ?
O7 C16 1.251(3) . ?
O8 H8 0.72(3) . ?
N1 C19 1.330(3) . ?
N1 C17 1.370(4) . ?
N2 C19 1.352(3) . ?
N2 C18 1.373(3) . ?
N2 C20 1.435(3) . ?
N3 C34 1.344(3) . ?
N3 C32 1.377(4) . ?
N3 C29 1.431(3) . ?
N4 C34 1.325(3) . ?
N4 C33 1.375(4) . ?
N4 Zn1 2.004(2) 1_645 ?
C1 C2 1.499(4) . ?
C2 C7 1.394(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 C8 1.505(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 C9 1.501(4) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.402(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.413(4) . ?
C11 C16 1.507(4) . ?
C12 C13 1.366(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C18 1.351(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 C25 1.382(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(4) . ?
C23 C26 1.482(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.390(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(4) . ?
C30 C31 1.379(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.338(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 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
O8 Zn1 O1 110.50(9) . . ?
O8 Zn1 O3 106.96(8) . 2 ?
O1 Zn1 O3 103.85(9) . 2 ?
O8 Zn1 N4 116.51(9) . 1_465 ?
O1 Zn1 N4 119.59(9) . 1_465 ?
O3 Zn1 N4 96.68(9) 2 1_465 ?
O8 Zn2 O4 103.91(8) . 2 ?
O8 Zn2 O6 101.91(9) . 3_575 ?
O4 Zn2 O6 117.11(9) 2 3_575 ?
O8 Zn2 N1 115.08(9) . . ?
O4 Zn2 N1 103.37(9) 2 . ?
O6 Zn2 N1 115.37(9) 3_575 . ?
C1 O1 Zn1 116.48(17) . . ?
C8 O3 Zn1 130.48(18) . 2_545 ?
C8 O4 Zn2 130.71(18) . 2_545 ?
C10 O5 C9 117.2(2) . . ?
C16 O6 Zn2 105.73(19) . 3_575 ?
Zn1 O8 Zn2 117.02(10) . . ?
Zn1 O8 H8 107(3) . . ?
Zn2 O8 H8 112(3) . . ?
C19 N1 C17 106.0(2) . . ?
C19 N1 Zn2 120.84(19) . . ?
C17 N1 Zn2 132.32(19) . . ?
C19 N2 C18 107.0(2) . . ?
C19 N2 C20 125.5(2) . . ?
C18 N2 C20 127.4(2) . . ?
C34 N3 C32 107.0(2) . . ?
C34 N3 C29 125.8(2) . . ?
C32 N3 C29 127.2(2) . . ?
C34 N4 C33 106.1(2) . . ?
C34 N4 Zn1 127.27(19) . 1_645 ?
C33 N4 Zn1 126.32(19) . 1_645 ?
O2 C1 O1 122.8(2) . . ?
O2 C1 C2 122.0(2) . . ?
O1 C1 C2 115.2(2) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 121.5(2) . . ?
C3 C2 C1 119.2(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C8 121.2(2) . . ?
C3 C4 C8 119.7(2) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 C9 123.5(2) . . ?
C5 C6 C9 117.3(2) . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 126.0(3) . . ?
O3 C8 C4 116.2(2) . . ?
O4 C8 C4 117.6(2) . . ?
O5 C9 C6 109.4(2) . . ?
O5 C9 H9A 109.8 . . ?
C6 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
C6 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O5 C10 C11 117.7(2) . . ?
O5 C10 C15 122.4(3) . . ?
C11 C10 C15 119.9(3) . . ?
C10 C11 C12 117.1(3) . . ?
C10 C11 C16 126.1(2) . . ?
C12 C11 C16 116.8(3) . . ?
C13 C12 C11 122.9(3) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O7 C16 O6 121.6(3) . . ?
O7 C16 C11 117.6(3) . . ?
O6 C16 C11 120.8(3) . . ?
C18 C17 N1 109.7(3) . . ?
C18 C17 H17 125.2 . . ?
N1 C17 H17 125.2 . . ?
C17 C18 N2 106.7(3) . . ?
C17 C18 H18 126.7 . . ?
N2 C18 H18 126.7 . . ?
N1 C19 N2 110.7(2) . . ?
N1 C19 H19 124.7 . . ?
N2 C19 H19 124.7 . . ?
C21 C20 C25 120.1(3) . . ?
C21 C20 N2 120.7(3) . . ?
C25 C20 N2 119.1(2) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C26 121.0(2) . . ?
C24 C23 C26 121.1(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C31 C26 C27 117.5(3) . . ?
C31 C26 C23 119.8(2) . . ?
C27 C26 C23 122.6(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 N3 120.7(2) . . ?
C30 C29 N3 119.4(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C33 C32 N3 106.9(3) . . ?
C33 C32 H32 126.6 . . ?
N3 C32 H32 126.6 . . ?
C32 C33 N4 109.4(3) . . ?
C32 C33 H33 125.3 . . ?
N4 C33 H33 125.3 . . ?
N4 C34 N3 110.7(3) . . ?
N4 C34 H34 124.7 . . ?
N3 C34 H34 124.7 . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2046402'
loop_
_audit_author_name
_audit_author_address
'Long Tang'
;Laboratory of New energy and new function materials
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-07-07 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         'C34 H26 N6 O8.50 Zn2'
_chemical_formula_sum            'C34 H26 N6 O8.50 Zn2'
_chemical_formula_weight         785.35

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                   10.203(4)
_cell_length_b                   11.768(5)
_cell_length_c                   14.073(6)
_cell_angle_alpha                86.764(7)
_cell_angle_beta                 80.749(6)
_cell_angle_gamma                77.297(6)
_cell_volume                     1626.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4616
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.540
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.735
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10394
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7641
_reflns_number_gt                6129
_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)+(0.0300P)²+0.9813P] 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         7641
_refine_ls_number_parameters     452
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Zn1 Zn -0.01621(2) -0.26654(2) 0.28626(2) 0.03505(7) Uani 1 1 d . . . . .
Zn2 Zn 0.05851(3) -0.00453(2) 0.19627(2) 0.03842(8) Uani 1 1 d . . . . .
O1 O -0.04757(16) 0.14337(15) 0.15439(13) 0.0470(4) Uani 1 1 d . . . . .
O2 O -0.22423(19) 0.10566(16) 0.25252(13) 0.0593(5) Uani 1 1 d . . . . .
O3 O -0.36001(18) 0.32346(15) 0.31549(11) 0.0512(5) Uani 1 1 d . . . . .
O4 O -0.11529(15) 0.28455(16) 0.62195(12) 0.0482(4) Uani 1 1 d . . . . .
O5 O -0.24313(17) 0.25470(19) 0.75648(13) 0.0585(5) Uani 1 1 d . . . . .
O6 O -0.70696(18) 0.2108(2) 0.75910(14) 0.0692(6) Uani 1 1 d . . . . .
O7 O -0.80878(14) 0.27023(15) 0.63266(12) 0.0443(4) Uani 1 1 d . . . . .
O8 O -0.03737(16) -0.12584(16) 0.21271(15) 0.0541(5) Uani 1 1 d D . . . .
N1 N 0.20523(18) -0.03061(16) 0.08133(13) 0.0379(4) Uani 1 1 d . . . . .
N2 N 0.38821(18) -0.09637(16) -0.01992(13) 0.0364(4) Uani 1 1 d . . . . .
N3 N 0.85949(19) -0.41138(19) -0.16558(18) 0.0526(6) Uani 1 1 d . . . . .
N4 N 0.97382(19) -0.57897(18) -0.22215(16) 0.0481(5) Uani 1 1 d . . . . .
N5 N 0.1323(2) 0.03815(19) 0.30947(14) 0.0482(5) Uani 1 1 d . . . . .
N6 N 0.2664(2) 0.04706(19) 0.41334(14) 0.0470(5) Uani 1 1 d . . . . .
C1 C -0.1709(2) 0.1677(2) 0.19375(16) 0.0373(5) Uani 1 1 d . . . . .
C2 C -0.2510(2) 0.2792(2) 0.15936(15) 0.0347(5) Uani 1 1 d . . . . .
C3 C -0.2339(2) 0.3074(2) 0.06248(17) 0.0456(6) Uani 1 1 d . . . . .
H3 H -0.1703 0.2576 0.0203 0.055 Uiso 1 1 calc R U . . .
C4 C -0.3088(3) 0.4075(3) 0.0272(2) 0.0606(8) Uani 1 1 d . . . . .
H4 H -0.2987 0.4240 -0.0386 0.073 Uiso 1 1 calc R U . . .
C5 C -0.3982(3) 0.4824(3) 0.0894(2) 0.0587(7) Uani 1 1 d . . . . .
H5 H -0.4476 0.5512 0.0656 0.070 Uiso 1 1 calc R U . . .
C6 C -0.4166(3) 0.4584(2) 0.18599(18) 0.0462(6) Uani 1 1 d . . . . .
H6 H -0.4771 0.5109 0.2277 0.055 Uiso 1 1 calc R U . . .
C7 C -0.3449(2) 0.3556(2) 0.22156(16) 0.0374(5) Uani 1 1 d . . . . .
C8 C -0.4528(2) 0.3998(2) 0.38022(17) 0.0439(6) Uani 1 1 d . . . . .
H8A H -0.5429 0.4134 0.3620 0.053 Uiso 1 1 calc R U . . .
H8B H -0.4259 0.4740 0.3788 0.053 Uiso 1 1 calc R U . . .
C9 C -0.4549(2) 0.34666(19) 0.47846(15) 0.0355(5) Uani 1 1 d . . . . .
C10 C -0.3409(2) 0.32945(19) 0.52369(16) 0.0355(5) Uani 1 1 d . . . . .
H10 H -0.2603 0.3455 0.4905 0.043 Uiso 1 1 calc R U . . .
C11 C -0.34634(19) 0.28885(18) 0.61732(15) 0.0321(4) Uani 1 1 d . . . . .
C12 C -0.46608(19) 0.26391(18) 0.66600(16) 0.0322(4) Uani 1 1 d . . . . .
H12 H -0.4704 0.2382 0.7299 0.039 Uiso 1 1 calc R U . . .
C13 C -0.57871(19) 0.27669(18) 0.62111(15) 0.0326(5) Uani 1 1 d . . . . .
C14 C -0.5717(2) 0.31825(19) 0.52747(16) 0.0357(5) Uani 1 1 d . . . . .
H14 H -0.6475 0.3273 0.4967 0.043 Uiso 1 1 calc R U . . .
C15 C -0.2273(2) 0.2742(2) 0.66980(17) 0.0374(5) Uani 1 1 d . . . . .
C16 C -0.7065(2) 0.2490(2) 0.67679(18) 0.0398(5) Uani 1 1 d . . . . .
C17 C 0.1974(2) 0.0298(2) -0.00446(17) 0.0435(5) Uani 1 1 d . . . . .
H17 H 0.1254 0.0894 -0.0171 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3089(2) -0.0102(2) -0.06716(17) 0.0429(5) Uani 1 1 d . . . . .
H18 H 0.3286 0.0156 -0.1305 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3204(2) -0.1062(2) 0.06915(16) 0.0388(5) Uani 1 1 d . . . . .
H19 H 0.3515 -0.1598 0.1159 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5130(2) -0.17020(19) -0.05880(16) 0.0373(5) Uani 1 1 d . . . . .
C21 C 0.5378(2) -0.1947(2) -0.15464(18) 0.0448(6) Uani 1 1 d . . . . .
H21 H 0.4755 -0.1602 -0.1949 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6561(2) -0.2710(2) -0.19119(19) 0.0502(6) Uani 1 1 d . . . . .
H22 H 0.6754 -0.2867 -0.2566 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7442(2) -0.3230(2) -0.1308(2) 0.0469(6) Uani 1 1 d . . . . .
C24 C 0.7220(2) -0.2962(2) -0.0355(2) 0.0515(6) Uani 1 1 d . . . . .
H24 H 0.7853 -0.3301 0.0042 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6060(2) -0.2191(2) 0.00102(19) 0.0479(6) Uani 1 1 d . . . . .
H25 H 0.5900 -0.1997 0.0657 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9895(3) -0.4212(3) -0.1511(3) 0.0923(10) Uani 1 1 d . . . . .
H26 H 1.0239 -0.3672 -0.1221 0.111 Uiso 1 1 calc R U . . .
C27 C 1.0588(3) -0.5236(3) -0.1868(3) 0.0923(10) Uani 1 1 d . . . . .
H27 H 1.1513 -0.5527 -0.1873 0.111 Uiso 1 1 calc R U . . .
C28 C 0.8553(2) -0.5090(2) -0.20716(18) 0.0440(6) Uani 1 1 d . . . . .
H28 H 0.7767 -0.5252 -0.2236 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0601(3) 0.1036(4) 0.3849(2) 0.0833(12) Uani 1 1 d . . . . .
H29 H -0.0317 0.1390 0.3908 0.100 Uiso 1 1 calc R U . . .
C30 C 0.1415(3) 0.1091(4) 0.4490(2) 0.0866(12) Uani 1 1 d . . . . .
H30 H 0.1172 0.1480 0.5070 0.104 Uiso 1 1 calc R U . . .
C31 C 0.2553(2) 0.0072(2) 0.32924(17) 0.0424(5) Uani 1 1 d . . . . .
H31 H 0.3272 -0.0377 0.2892 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3854(2) 0.0241(2) 0.45795(16) 0.0421(5) Uani 1 1 d . . . . .
C33 C 0.5069(3) 0.0370(2) 0.40631(17) 0.0506(6) Uani 1 1 d . . . . .
H33 H 0.5111 0.0623 0.3423 0.061 Uiso 1 1 calc R U . . .
C34 C 0.6224(3) 0.0131(2) 0.44815(18) 0.0502(6) Uani 1 1 d . . . . .
H34 H 0.7050 0.0220 0.4131 0.060 Uiso 1 1 calc R U . . .
H8 H -0.1162(11) -0.100(2) 0.225(2) 0.060 Uiso 1 1 d D U . . .
O9 O 0.1331(13) 0.4282(12) 0.4318(10) 0.254(5) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.8923(19) . ?
Zn1 O7 1.9662(16) 2_456 ?
Zn1 O4 1.9786(16) 2_556 ?
Zn1 N4 2.005(2) 2_645 ?
Zn2 O8 1.8848(19) . ?
Zn2 O1 1.9517(18) . ?
Zn2 N5 2.000(2) . ?
Zn2 N1 2.0067(19) . ?
O1 C1 1.268(3) . ?
O2 C1 1.215(3) . ?
O3 C7 1.348(3) . ?
O3 C8 1.405(3) . ?
O4 C15 1.257(3) . ?
O4 Zn1 1.9786(16) 2_556 ?
O5 C15 1.220(3) . ?
O6 C16 1.218(3) . ?
O7 C16 1.271(3) . ?
O7 Zn1 1.9662(16) 2_456 ?
O8 H8 0.788(10) . ?
N1 C19 1.301(3) . ?
N1 C17 1.371(3) . ?
N2 C19 1.343(3) . ?
N2 C18 1.364(3) . ?
N2 C20 1.421(3) . ?
N3 C28 1.330(3) . ?
N3 C26 1.354(3) . ?
N3 C23 1.428(3) . ?
N4 C28 1.298(3) . ?
N4 C27 1.360(3) . ?
N4 Zn1 2.005(2) 2_645 ?
N5 C31 1.298(3) . ?
N5 C29 1.362(3) . ?
N6 C31 1.328(3) . ?
N6 C30 1.354(3) . ?
N6 C32 1.423(3) . ?
C1 C2 1.486(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.484(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.375(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.373(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(3) . ?
C11 C15 1.494(3) . ?
C12 C13 1.374(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(3) . ?
C13 C16 1.499(3) . ?
C14 H14 0.9300 . ?
C17 C18 1.335(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.367(3) . ?
C20 C25 1.379(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(4) . ?
C24 C25 1.369(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.335(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.333(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C34 1.364(3) 2_656 ?
C32 C33 1.367(4) . ?
C33 C34 1.368(4) . ?
C33 H33 0.9300 . ?
C34 C32 1.364(3) 2_656 ?
C34 H34 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
O8 Zn1 O7 107.99(7) . 2_456 ?
O8 Zn1 O4 115.54(8) . 2_556 ?
O7 Zn1 O4 104.64(7) 2_456 2_556 ?
O8 Zn1 N4 120.84(10) . 2_645 ?
O7 Zn1 N4 101.55(8) 2_456 2_645 ?
O4 Zn1 N4 104.35(8) 2_556 2_645 ?
O8 Zn2 O1 113.63(8) . . ?
O8 Zn2 N5 118.07(9) . . ?
O1 Zn2 N5 103.62(8) . . ?
O8 Zn2 N1 111.20(9) . . ?
O1 Zn2 N1 98.28(8) . . ?
N5 Zn2 N1 110.05(9) . . ?
C1 O1 Zn2 115.17(16) . . ?
C7 O3 C8 117.77(18) . . ?
C15 O4 Zn1 107.06(15) . 2_556 ?
C16 O7 Zn1 115.13(16) . 2_456 ?
Zn2 O8 Zn1 132.74(10) . . ?
Zn2 O8 H8 111(2) . . ?
Zn1 O8 H8 102(2) . . ?
C19 N1 C17 106.01(19) . . ?
C19 N1 Zn2 129.87(17) . . ?
C17 N1 Zn2 124.07(15) . . ?
C19 N2 C18 107.06(19) . . ?
C19 N2 C20 125.5(2) . . ?
C18 N2 C20 127.2(2) . . ?
C28 N3 C26 106.6(2) . . ?
C28 N3 C23 125.5(2) . . ?
C26 N3 C23 127.4(2) . . ?
C28 N4 C27 105.1(2) . . ?
C28 N4 Zn1 125.79(16) . 2_645 ?
C27 N4 Zn1 129.12(18) . 2_645 ?
C31 N5 C29 105.3(2) . . ?
C31 N5 Zn2 128.42(16) . . ?
C29 N5 Zn2 126.23(19) . . ?
C31 N6 C30 106.4(2) . . ?
C31 N6 C32 126.1(2) . . ?
C30 N6 C32 127.4(2) . . ?
O2 C1 O1 124.7(2) . . ?
O2 C1 C2 120.9(2) . . ?
O1 C1 C2 114.5(2) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 119.2(2) . . ?
C7 C2 C1 122.2(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
O3 C7 C6 123.5(2) . . ?
O3 C7 C2 116.54(19) . . ?
C6 C7 C2 120.0(2) . . ?
O3 C8 C9 108.70(18) . . ?
O3 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 120.5(2) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.57(18) . . ?
C10 C11 C15 121.80(19) . . ?
C12 C11 C15 118.6(2) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.76(19) . . ?
C12 C13 C16 119.0(2) . . ?
C14 C13 C16 122.21(19) . . ?
C9 C14 C13 121.45(19) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O5 C15 O4 123.1(2) . . ?
O5 C15 C11 119.1(2) . . ?
O4 C15 C11 117.8(2) . . ?
O6 C16 O7 124.9(2) . . ?
O6 C16 C13 119.7(2) . . ?
O7 C16 C13 115.4(2) . . ?
C18 C17 N1 109.6(2) . . ?
C18 C17 H17 125.2 . . ?
N1 C17 H17 125.2 . . ?
C17 C18 N2 106.4(2) . . ?
C17 C18 H18 126.8 . . ?
N2 C18 H18 126.8 . . ?
N1 C19 N2 111.0(2) . . ?
N1 C19 H19 124.5 . . ?
N2 C19 H19 124.5 . . ?
C21 C20 C25 120.7(2) . . ?
C21 C20 N2 119.6(2) . . ?
C25 C20 N2 119.7(2) . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.4(2) . . ?
C22 C23 N3 120.0(2) . . ?
C24 C23 N3 118.6(2) . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
C27 C26 N3 106.4(3) . . ?
C27 C26 H26 126.8 . . ?
N3 C26 H26 126.8 . . ?
C26 C27 N4 109.9(3) . . ?
C26 C27 H27 125.1 . . ?
N4 C27 H27 125.1 . . ?
N4 C28 N3 112.1(2) . . ?
N4 C28 H28 124.0 . . ?
N3 C28 H28 124.0 . . ?
C30 C29 N5 109.4(3) . . ?
C30 C29 H29 125.3 . . ?
N5 C29 H29 125.3 . . ?
C29 C30 N6 106.8(2) . . ?
C29 C30 H30 126.6 . . ?
N6 C30 H30 126.6 . . ?
N5 C31 N6 112.1(2) . . ?
N5 C31 H31 124.0 . . ?
N6 C31 H31 124.0 . . ?
C34 C32 C33 120.5(2) 2_656 . ?
C34 C32 N6 119.4(2) 2_656 . ?
C33 C32 N6 120.1(2) . . ?
C32 C33 C34 120.5(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C32 C34 C33 119.0(2) 2_656 . ?
C32 C34 H34 120.5 2_656 . ?
C33 C34 H34 120.5 . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_222
_database_code_depnum_ccdc_archive 'CCDC 2046403'
loop_
_audit_author_name
_audit_author_address
'Long Tang'
;Laboratory of New energy and new function materials
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2019-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 N2 O7 Zn'
_chemical_formula_sum            'C26 H18 N2 O7 Zn'
_chemical_formula_weight         535.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4270(3)
_cell_length_b                   12.0551(5)
_cell_length_c                   13.0522(5)
_cell_angle_alpha                82.5430(10)
_cell_angle_beta                 86.4380(10)
_cell_angle_gamma                77.6410(10)
_cell_volume                     1131.16(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.523
_cell_measurement_theta_min      3.150
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8541.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.982
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4116
_reflns_number_total             5201
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.8592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H6_$1-H20_$2
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) = Uanis(C1A) = Uanis(O2A) = Uanis(O2B) = Uanis(O1A) = Uanis(O1B)
4. Others
 Sof(O1B)=Sof(O2B)=Sof(C1B)=1-FVAR(1)
 Sof(C1A)=Sof(O2A)=Sof(O1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C5(H5), C20(H20), C3(H3), C18(H18), C22(H22), C23(H23),
 C17(H17), C14(H14), C11(H11), C26(H26), C25(H25), C12(H12), C13(H13)
5.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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
Zn1 Zn 0.62760(4) 0.38238(2) 0.23825(2) 0.03082(12) Uani 1 1 d . . . . .
O7 O 0.7013(3) 0.47430(17) 0.33105(18) 0.0548(6) Uani 1 1 d . . . . .
O4 O 1.2014(3) 0.68635(16) -0.13363(15) 0.0386(5) Uani 1 1 d . . . . .
O5 O 0.8129(3) 0.77666(18) 0.22576(15) 0.0422(5) Uani 1 1 d . . . . .
N1 N 0.3960(3) 0.43406(18) 0.15297(17) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.5621(3) 0.24834(19) 0.33669(18) 0.0357(5) Uani 1 1 d . . . . .
O3 O 1.0280(4) 0.7706(2) -0.26396(17) 0.0676(8) Uani 1 1 d . . . . .
C6 C 0.9511(3) 0.8373(2) -0.1015(2) 0.0284(5) Uani 1 1 d . . . . .
C19 C 0.0819(4) 0.4857(2) 0.0326(2) 0.0293(5) Uani 1 1 d . . . . .
C21 C 0.3954(4) 0.3918(3) 0.0633(2) 0.0415(7) Uani 1 1 d . . . . .
H21 H 0.502639 0.344422 0.040957 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7677(4) 0.6447(2) 0.3707(2) 0.0342(6) Uani 1 1 d . . . . .
C7 C 0.8314(4) 0.9345(2) -0.1438(2) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.817039 0.947647 -0.214874 0.040 Uiso 1 1 calc R . . . .
C8 C 1.0648(4) 0.7598(2) -0.1734(2) 0.0342(6) Uani 1 1 d . . . . .
C5 C 0.9691(4) 0.8179(2) 0.0045(2) 0.0327(6) Uani 1 1 d . . . . .
H5 H 1.052204 0.754001 0.033132 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6741(4) 0.5803(2) 0.3073(2) 0.0350(6) Uani 1 1 d . . . . .
C20 C 0.2443(4) 0.4148(3) 0.0025(2) 0.0415(7) Uani 1 1 d . . . . .
H20 H 0.250793 0.382675 -0.059011 0.050 Uiso 1 1 calc DR . . . .
C3 C 0.7487(4) 0.9901(3) 0.0244(3) 0.0501(9) Uani 1 1 d . . . . .
H3 H 0.680257 1.041531 0.066567 0.060 Uiso 1 1 calc R . . . .
C10 C 0.8312(4) 0.7426(3) 0.3300(2) 0.0373(6) Uani 1 1 d . . . . .
C2 C 0.7329(4) 1.0122(2) -0.0811(3) 0.0434(7) Uani 1 1 d . . . . .
C18 C 0.0830(4) 0.5285(2) 0.1259(2) 0.0371(6) Uani 1 1 d . . . . .
H18 H -0.022629 0.575718 0.150270 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8653(4) 0.8923(3) 0.0686(2) 0.0423(7) Uani 1 1 d . . . . .
C24 C 0.5137(4) 0.0520(2) 0.4657(2) 0.0358(6) Uani 1 1 d . . . . .
C22 C 0.6025(4) 0.2326(3) 0.4360(2) 0.0429(7) Uani 1 1 d . . . . .
H22 H 0.648286 0.288868 0.462148 0.051 Uiso 1 1 calc R . . . .
C23 C 0.5802(4) 0.1379(3) 0.5019(2) 0.0430(7) Uani 1 1 d . . . . .
H23 H 0.609827 0.131436 0.570871 0.052 Uiso 1 1 calc R . . . .
C17 C 0.2402(4) 0.5016(3) 0.1829(2) 0.0393(6) Uani 1 1 d . . . . .
H17 H 0.237236 0.531859 0.245158 0.047 Uiso 1 1 calc R . . . .
C14 C 0.7947(5) 0.6044(3) 0.4744(2) 0.0465(7) Uani 1 1 d . . . . .
H14 H 0.758436 0.537058 0.501545 0.056 Uiso 1 1 calc R . . . .
C9 C 0.8881(6) 0.8724(3) 0.1835(2) 0.0611(10) Uani 1 1 d . . . . .
H9A H 1.017900 0.858238 0.198423 0.073 Uiso 1 1 calc R . . . .
H9B H 0.825269 0.939739 0.214546 0.073 Uiso 1 1 calc R . . . .
C11 C 0.9108(5) 0.8003(3) 0.3948(3) 0.0558(9) Uani 1 1 d . . . . .
H11 H 0.951607 0.866367 0.368204 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4980(6) 0.1668(3) 0.3019(3) 0.0614(10) Uani 1 1 d . . . . .
H26 H 0.468107 0.176098 0.232690 0.074 Uiso 1 1 calc R . . . .
C25 C 0.4732(6) 0.0685(3) 0.3629(3) 0.0632(11) Uani 1 1 d . . . . .
H25 H 0.428889 0.013196 0.334311 0.076 Uiso 1 1 calc R . . . .
C12 C 0.9293(5) 0.7598(4) 0.4979(3) 0.0606(10) Uani 1 1 d . . . . .
H12 H 0.980244 0.799996 0.540728 0.073 Uiso 1 1 calc R . . . .
C13 C 0.8742(5) 0.6619(3) 0.5384(3) 0.0550(9) Uani 1 1 d . . . . .
H13 H 0.889830 0.634184 0.607887 0.066 Uiso 1 1 calc R . . . .
O6 O 0.5778(5) 0.6266(2) 0.2366(3) 0.1092(15) Uani 1 1 d . . . . .
H6 H 0.622311 0.678357 0.205109 0.164 Uiso 1 1 calc DGR . . . .
O1B O 0.6277(8) 1.1341(5) -0.2477(5) 0.0487(7) Uani 0.477(4) 1 d . . P A 2
O2B O 0.5394(7) 1.2009(4) -0.1018(5) 0.0487(7) Uani 0.477(4) 1 d . . P A 2
C1B C 0.6264(11) 1.1210(7) -0.1536(7) 0.0487(7) Uani 0.477(4) 1 d . . P A 2
C1A C 0.6149(10) 1.1225(6) -0.1023(6) 0.0487(7) Uani 0.523(4) 1 d . . P A 1
O2A O 0.5429(7) 1.1882(4) -0.0436(4) 0.0487(7) Uani 0.523(4) 1 d . . P A 1
O1A O 0.6011(8) 1.1462(4) -0.2018(5) 0.0487(7) Uani 0.523(4) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.920(2) . ?
Zn1 O4 1.9470(19) 2_765 ?
Zn1 N1 2.046(2) . ?
Zn1 N2 2.054(2) . ?
O7 C16 1.250(3) . ?
O4 C8 1.283(3) . ?
O5 C10 1.376(3) . ?
O5 C9 1.422(4) . ?
N1 C21 1.336(4) . ?
N1 C17 1.333(4) . ?
N2 C22 1.329(4) . ?
N2 C26 1.320(4) . ?
O3 C8 1.214(3) . ?
C6 C7 1.383(4) . ?
C6 C8 1.503(4) . ?
C6 C5 1.383(4) . ?
C19 C19 1.482(5) 2_565 ?
C19 C20 1.388(4) . ?
C19 C18 1.385(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.373(4) . ?
C15 C16 1.497(4) . ?
C15 C10 1.393(4) . ?
C15 C14 1.389(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(4) . ?
C16 O6 1.206(3) . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.375(5) . ?
C3 C4 1.386(5) . ?
C10 C11 1.393(4) . ?
C2 C1B 1.602(9) . ?
C2 C1A 1.432(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(4) . ?
C4 C9 1.502(4) . ?
C24 C24 1.486(5) 2_656 ?
C24 C23 1.384(4) . ?
C24 C25 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(4) . ?
C23 H23 0.9300 . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.383(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.364(5) . ?
C13 H13 0.9300 . ?
O6 H6 0.8200 . ?
O1B C1B 1.218(10) . ?
O2B C1B 1.286(9) . ?
C1A O2A 1.194(8) . ?
C1A O1A 1.299(8) . ?

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
O7 Zn1 O4 121.45(10) . 2_765 ?
O7 Zn1 N1 123.44(9) . . ?
O7 Zn1 N2 102.71(10) . . ?
O4 Zn1 N1 99.22(8) 2_765 . ?
O4 Zn1 N2 105.90(9) 2_765 . ?
N1 Zn1 N2 101.49(9) . . ?
C16 O7 Zn1 118.95(19) . . ?
C8 O4 Zn1 112.31(17) . 2_765 ?
C10 O5 C9 117.0(2) . . ?
C21 N1 Zn1 118.02(18) . . ?
C17 N1 Zn1 124.91(18) . . ?
C17 N1 C21 116.9(2) . . ?
C22 N2 Zn1 121.41(19) . . ?
C26 N2 Zn1 121.3(2) . . ?
C26 N2 C22 116.8(2) . . ?
C7 C6 C8 118.5(2) . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 C8 122.3(2) . . ?
C20 C19 C19 121.5(3) . 2_565 ?
C18 C19 C19 122.3(3) . 2_565 ?
C18 C19 C20 116.2(2) . . ?
N1 C21 H21 118.4 . . ?
N1 C21 C20 123.3(3) . . ?
C20 C21 H21 118.4 . . ?
C10 C15 C16 122.9(2) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 C10 118.4(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
O4 C8 C6 116.1(2) . . ?
O3 C8 O4 123.7(3) . . ?
O3 C8 C6 120.2(2) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
O7 C16 C15 116.5(2) . . ?
O6 C16 O7 120.9(3) . . ?
O6 C16 C15 122.7(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
O5 C10 C15 117.3(2) . . ?
O5 C10 C11 123.1(3) . . ?
C11 C10 C15 119.6(3) . . ?
C7 C2 C1B 108.3(4) . . ?
C7 C2 C1A 133.1(4) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1B 132.0(4) . . ?
C3 C2 C1A 107.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C9 120.8(3) . . ?
C3 C4 C9 120.2(3) . . ?
C23 C24 C24 122.0(3) . 2_656 ?
C25 C24 C24 121.8(3) . 2_656 ?
C25 C24 C23 116.2(3) . . ?
N2 C22 H22 118.3 . . ?
N2 C22 C23 123.4(3) . . ?
C23 C22 H22 118.3 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
N1 C17 C18 123.1(3) . . ?
N1 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
O5 C9 C4 109.4(2) . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
C4 C9 H9A 109.8 . . ?
C4 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
N2 C26 H26 118.3 . . ?
N2 C26 C25 123.3(3) . . ?
C25 C26 H26 118.3 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C16 O6 H6 109.5 . . ?
O1B C1B C2 126.8(6) . . ?
O1B C1B O2B 120.5(8) . . ?
O2B C1B C2 112.6(7) . . ?
O2A C1A C2 129.2(6) . . ?
O2A C1A O1A 122.5(6) . . ?
O1A C1A C2 108.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O7 C16 C15 -167.92(19) . . . . ?
Zn1 O7 C16 O6 11.7(5) . . . . ?
Zn1 O4 C8 O3 12.4(4) 2_765 . . . ?
Zn1 O4 C8 C6 -165.78(17) 2_765 . . . ?
Zn1 N1 C21 C20 176.0(2) . . . . ?
Zn1 N1 C17 C18 -175.7(2) . . . . ?
Zn1 N2 C22 C23 -172.5(3) . . . . ?
Zn1 N2 C26 C25 171.9(3) . . . . ?
O5 C10 C11 C12 -178.3(3) . . . . ?
N1 C21 C20 C19 0.5(5) . . . . ?
N2 C22 C23 C24 0.5(5) . . . . ?
N2 C26 C25 C24 0.7(7) . . . . ?
C6 C7 C2 C3 -2.7(4) . . . . ?
C6 C7 C2 C1B 173.5(4) . . . . ?
C6 C7 C2 C1A 173.4(5) . . . . ?
C6 C5 C4 C3 -3.1(4) . . . . ?
C6 C5 C4 C9 -178.7(2) . . . . ?
C19 C19 C20 C21 178.5(3) 2_565 . . . ?
C19 C19 C18 C17 -178.6(3) 2_565 . . . ?
C19 C18 C17 N1 -0.3(5) . . . . ?
C21 N1 C17 C18 -0.1(4) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
C15 C14 C13 C12 -0.8(5) . . . . ?
C7 C6 C8 O4 164.8(2) . . . . ?
C7 C6 C8 O3 -13.5(4) . . . . ?
C7 C6 C5 C4 2.0(4) . . . . ?
C7 C2 C1B O1B 1.0(9) . . . . ?
C7 C2 C1B O2B -176.2(5) . . . . ?
C7 C2 C1A O2A -174.9(6) . . . . ?
C7 C2 C1A O1A 2.3(8) . . . . ?
C8 C6 C7 C2 -175.7(2) . . . . ?
C8 C6 C5 C4 178.5(2) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C5 C6 C8 O4 -11.7(4) . . . . ?
C5 C6 C8 O3 170.0(3) . . . . ?
C5 C4 C9 O5 -71.3(4) . . . . ?
C16 C15 C10 O5 -3.0(4) . . . . ?
C16 C15 C10 C11 177.6(3) . . . . ?
C16 C15 C14 C13 -177.6(3) . . . . ?
C20 C19 C18 C17 0.8(4) . . . . ?
C3 C2 C1B O1B 176.5(6) . . . . ?
C3 C2 C1B O2B -0.6(9) . . . . ?
C3 C2 C1A O2A 1.6(9) . . . . ?
C3 C2 C1A O1A 178.7(4) . . . . ?
C3 C4 C9 O5 113.2(3) . . . . ?
C10 O5 C9 C4 176.6(3) . . . . ?
C10 C15 C16 O7 146.7(3) . . . . ?
C10 C15 C16 O6 -32.9(5) . . . . ?
C10 C15 C14 C13 3.2(5) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C9 177.0(3) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C4 C3 C2 C7 1.5(4) . . . . ?
C4 C3 C2 C1B -173.6(5) . . . . ?
C4 C3 C2 C1A -175.5(4) . . . . ?
C24 C24 C23 C22 -179.7(3) 2_656 . . . ?
C24 C24 C25 C26 179.1(4) 2_656 . . . ?
C22 N2 C26 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C17 N1 C21 C20 0.1(4) . . . . ?
C14 C15 C16 O7 -32.4(4) . . . . ?
C14 C15 C16 O6 148.0(4) . . . . ?
C14 C15 C10 O5 176.1(2) . . . . ?
C14 C15 C10 C11 -3.3(4) . . . . ?
C9 O5 C10 C15 -176.2(3) . . . . ?
C9 O5 C10 C11 3.1(4) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C26 N2 C22 C23 -0.2(5) . . . . ?
C25 C24 C23 C22 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
