# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_assembly-1
_database_code_depnum_ccdc_archive 'CCDC 2099535'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H32 N12 Zn, 2(N O3), 3.5(C H4 O)'
_chemical_formula_sum            'C49.5 H46 N14 O9.5 Zn'
_chemical_formula_weight         1057.72
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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                   8.7701(5)
_cell_length_b                   14.3922(8)
_cell_length_c                   18.8489(10)
_cell_angle_alpha                78.414(3)
_cell_angle_beta                 79.587(3)
_cell_angle_gamma                72.876(3)
_cell_volume                     2208.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.835
_cell_measurement_theta_min      2.830
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yelllow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5962
_reflns_number_total             8099
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8099
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H17(0.042) H15(0.041) H24(0.046) H32(0.045) H21(0.052) H38(0.046)
 H20(0.046) H35(0.048) H9(0.044) H12(0.052) H30(0.045) H10(0.056) H27(0.048)
 H7(0.051) H23(0.047) H37(0.052) H22(0.052) H8(0.05) H47(0.058) H26(0.055)
 H36(0.055) H48(0.058) H1(0.06) H25(0.052) H41(0.063) H11(0.06) H4(0.056)
 H40(0.058) H5(0.058) H44(0.075) H2(0.067) H43(0.078)
 Fixed X: H17(0.530384) H15(0.257823) H24(0.679072) H32(0.344538)
 H21(0.830915) H38(0.11442) H20(0.683833) H35(0.139637) H9(0.217684)
 H12(0.109058) H30(0.738015) H10(0.052986) H27(0.854353) H7(0.288326)
 H23(0.628545) H37(-0.074197) H22(0.795869) H8(0.296522) H47(0.251066)
 H26(0.98319) H36(-0.062955) H48(0.531958) H1(0.54125) H25(0.897914)
 H41(0.813897) H11(0.000304) H4(0.54181) H40(0.752649) H5(0.5225) H44(0.459538)
 H2(0.878584) H43(0.526306)
 Fixed Y: H17(0.173354) H15(0.452127) H24(0.340665) H32(0.164047) H21(-
 0.095428) H38(0.181281) H20(0.042708) H35(0.128929) H9(0.446248) H12(0.549393)
 H30(0.264848) H10(0.60302) H27(0.344277) H7(0.237992) H23(0.033529)
 H37(0.115325) H22(-0.101415) H8(0.275308) H47(0.35331) H26(0.4085)
 H36(0.086096) H48(0.506467) H1(0.058897) H25(0.403537) H41(0.237767)
 H11(0.656489) H4(0.473936) H40(0.270908) H5(0.441583) H44(0.09085)
 H2(0.138858) H43(0.054113)
 Fixed Z: H17(0.575736) H15(0.522145) H24(0.36726) H32(0.084918) H21(0.476711)
 H38(0.397085) H20(0.531131) H35(0.16025) H9(0.21449) H12(0.439669)
 H30(0.066267) H10(0.225734) H27(0.120226) H7(0.694779) H23(0.293939)
 H37(0.370233) H22(0.357443) H8(0.808675) H47(0.911112) H26(0.189878)
 H36(0.251488) H48(0.935375) H1(-0.241661) H25(0.314775) H41(-0.168951)
 H11(0.339502) H4(0.710041) H40(-0.049752) H5(0.596745) H44(-0.002183) H2(-
 0.382474) H43(-0.120023)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.41915(5) 0.25716(3) 0.31594(2) 0.03174(16) Uani 1 1 d . . . . .
N6 N 0.2596(3) 0.40593(18) 0.31734(13) 0.0312(6) Uani 1 1 d . . . . .
N7 N 0.6404(3) 0.30639(19) 0.27678(13) 0.0322(6) Uani 1 1 d . . . . .
N8 N 0.4709(3) 0.24219(19) 0.20591(13) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.4190(3) 0.4055(2) 0.83811(14) 0.0361(6) Uani 1 1 d . . . . .
N4 N 0.5566(3) 0.11517(19) 0.37315(14) 0.0338(6) Uani 1 1 d . . . . .
N9 N 0.2365(3) 0.19388(19) 0.29763(13) 0.0326(6) Uani 1 1 d . . . . .
N5 N 0.3948(3) 0.27795(18) 0.42341(13) 0.0291(5) Uani 1 1 d . . . . .
O6 O -0.1512(3) 0.2142(2) 0.48373(15) 0.0610(7) Uani 1 1 d . . . . .
N10 N 0.7083(3) 0.1234(2) -0.22860(15) 0.0446(7) Uani 1 1 d . . . . .
N2 N 0.5189(3) 0.4597(2) 0.84485(15) 0.0456(7) Uani 1 1 d . . . . .
N14 N -0.1172(4) 0.2896(2) 0.49006(16) 0.0492(8) Uani 1 1 d . . . . .
C19 C 0.5731(3) 0.1170(2) 0.44199(16) 0.0314(7) Uani 1 1 d . . . . .
N12 N 0.6914(4) 0.0840(2) -0.33243(15) 0.0530(8) Uani 1 1 d . . . . .
N1 N 0.3666(4) 0.4290(2) 0.95238(15) 0.0521(8) Uani 1 1 d . . . . .
C29 C 0.6009(3) 0.2655(2) 0.16546(17) 0.0328(7) Uani 1 1 d . . . . .
C28 C 0.6915(4) 0.3072(2) 0.20483(16) 0.0330(7) Uani 1 1 d . . . . .
C17 C 0.4760(4) 0.2244(2) 0.54132(17) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.530384 0.173354 0.575736 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4774(3) 0.2083(2) 0.47161(16) 0.0305(7) Uani 1 1 d . . . . .
O5 O 0.0079(4) 0.2817(2) 0.5146(2) 0.0853(10) Uani 1 1 d . . . . .
C14 C 0.3126(3) 0.3664(2) 0.44182(16) 0.0311(7) Uani 1 1 d . . . . .
N11 N 0.8299(4) 0.1529(2) -0.27701(16) 0.0544(8) Uani 1 1 d . . . . .
C13 C 0.2306(4) 0.4372(2) 0.38269(17) 0.0335(7) Uani 1 1 d . . . . .
C33 C 0.3790(4) 0.2043(2) 0.17682(17) 0.0329(7) Uani 1 1 d . . . . .
C15 C 0.3127(4) 0.3885(2) 0.51030(16) 0.0345(7) Uani 1 1 d . . . . .
H15 H 0.257823 0.452127 0.522145 0.041 Uiso 1 1 calc R . . . .
C16 C 0.3942(4) 0.3161(2) 0.56090(16) 0.0343(7) Uani 1 1 d . . . . .
C24 C 0.7152(4) 0.3415(2) 0.31654(18) 0.0387(8) Uani 1 1 d . . . . .
H24 H 0.679072 0.340665 0.367260 0.046 Uiso 1 1 calc R . . . .
C3 C 0.4156(4) 0.3794(2) 0.76977(16) 0.0329(7) Uani 1 1 d . . . . .
C34 C 0.2433(3) 0.1777(2) 0.22902(16) 0.0313(7) Uani 1 1 d . . . . .
O7 O -0.2093(5) 0.3715(2) 0.47275(18) 0.0918(12) Uani 1 1 d . . . . .
C39 C 0.5970(4) 0.1850(3) -0.01316(17) 0.0406(8) Uani 1 1 d . . . . .
C6 C 0.4024(4) 0.3372(2) 0.63405(17) 0.0367(7) Uani 1 1 d . . . . .
C32 C 0.4140(4) 0.1885(2) 0.10509(17) 0.0372(7) Uani 1 1 d . . . . .
H32 H 0.344538 0.164047 0.084918 0.045 Uiso 1 1 calc R . . . .
C21 C 0.7597(4) -0.0420(3) 0.4504(2) 0.0434(8) Uani 1 1 d . . . . .
H21 H 0.830915 -0.095428 0.476711 0.052 Uiso 1 1 calc R . . . .
C38 C 0.1194(4) 0.1703(2) 0.34858(18) 0.0387(8) Uani 1 1 d . . . . .
H38 H 0.114420 0.181281 0.397085 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6739(4) 0.0396(2) 0.48235(18) 0.0385(7) Uani 1 1 d . . . . .
H20 H 0.683833 0.042708 0.531131 0.046 Uiso 1 1 calc R . . . .
C35 C 0.1335(4) 0.1387(2) 0.20917(19) 0.0401(8) Uani 1 1 d . . . . .
H35 H 0.139637 0.128929 0.160250 0.048 Uiso 1 1 calc R . . . .
C9 C 0.1953(4) 0.4676(2) 0.26073(17) 0.0369(7) Uani 1 1 d . . . . .
H9 H 0.217684 0.446248 0.214490 0.044 Uiso 1 1 calc R . . . .
C12 C 0.1315(4) 0.5296(3) 0.39288(19) 0.0432(8) Uani 1 1 d . . . . .
H12 H 0.109058 0.549393 0.439669 0.052 Uiso 1 1 calc R . . . .
C30 C 0.6447(4) 0.2488(2) 0.09386(17) 0.0375(7) Uani 1 1 d . . . . .
H30 H 0.738015 0.264848 0.066267 0.045 Uiso 1 1 calc R . . . .
C10 C 0.0977(4) 0.5610(3) 0.2669(2) 0.0465(9) Uani 1 1 d . . . . .
H10 H 0.052986 0.603020 0.225734 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5521(4) 0.2085(2) 0.06210(17) 0.0369(7) Uani 1 1 d . . . . .
C27 C 0.8196(4) 0.3444(2) 0.17097(18) 0.0397(8) Uani 1 1 d . . . . .
H27 H 0.854353 0.344277 0.120226 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3374(4) 0.2876(3) 0.69768(18) 0.0422(8) Uani 1 1 d . . . . .
H7 H 0.288326 0.237992 0.694779 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6398(4) 0.0350(2) 0.34287(18) 0.0394(8) Uani 1 1 d . . . . .
H23 H 0.628545 0.033529 0.293939 0.047 Uiso 1 1 calc R . . . .
C37 C 0.0073(4) 0.1309(3) 0.3330(2) 0.0432(8) Uani 1 1 d . . . . .
H37 H -0.074197 0.115325 0.370233 0.052 Uiso 1 1 calc R . . . .
C22 C 0.7406(4) -0.0452(3) 0.3800(2) 0.0437(8) Uani 1 1 d . . . . .
H22 H 0.795869 -0.101415 0.357443 0.052 Uiso 1 1 calc R . . . .
C42 C 0.6765(4) 0.1431(3) -0.15580(17) 0.0427(8) Uani 1 1 d . . . . .
C8 C 0.3429(4) 0.3091(3) 0.76551(18) 0.0418(8) Uani 1 1 d . . . . .
H8 H 0.296522 0.275308 0.808675 0.050 Uiso 1 1 calc R . . . .
C47 C 0.3300(4) 0.3889(3) 0.90239(18) 0.0480(9) Uani 1 1 d . . . . .
H47 H 0.251066 0.353310 0.911112 0.058 Uiso 1 1 calc R . . . .
C26 C 0.8961(4) 0.3816(3) 0.2122(2) 0.0455(8) Uani 1 1 d . . . . .
H26 H 0.983190 0.408500 0.189878 0.055 Uiso 1 1 calc R . . . .
C36 C 0.0133(4) 0.1140(3) 0.2630(2) 0.0457(9) Uani 1 1 d . . . . .
H36 H -0.062955 0.086096 0.251488 0.055 Uiso 1 1 calc R . . . .
C48 C 0.4814(4) 0.4710(3) 0.91389(19) 0.0481(9) Uani 1 1 d . . . . .
H48 H 0.531958 0.506467 0.935375 0.058 Uiso 1 1 calc R . . . .
C1 C 0.6304(5) 0.0840(3) -0.26375(19) 0.0497(9) Uani 1 1 d . . . . .
H1 H 0.541250 0.058897 -0.241661 0.060 Uiso 1 1 calc R . . . .
C25 C 0.8451(4) 0.3794(3) 0.28550(19) 0.0433(8) Uani 1 1 d . . . . .
H25 H 0.897914 0.403537 0.314775 0.052 Uiso 1 1 calc R . . . .
C41 C 0.7424(5) 0.2073(3) -0.13483(19) 0.0523(9) Uani 1 1 d . . . . .
H41 H 0.813897 0.237767 -0.168951 0.063 Uiso 1 1 calc R . . . .
C11 C 0.0664(5) 0.5922(3) 0.3340(2) 0.0497(9) Uani 1 1 d . . . . .
H11 H 0.000304 0.656489 0.339502 0.060 Uiso 1 1 calc R . . . .
C4 C 0.4868(4) 0.4274(3) 0.70680(18) 0.0469(9) Uani 1 1 d . . . . .
H4 H 0.541810 0.473936 0.710041 0.056 Uiso 1 1 calc R . . . .
C40 C 0.7047(4) 0.2275(3) -0.06407(18) 0.0483(9) Uani 1 1 d . . . . .
H40 H 0.752649 0.270908 -0.049752 0.058 Uiso 1 1 calc R . . . .
C5 C 0.4771(4) 0.4070(3) 0.63981(18) 0.0486(9) Uani 1 1 d . . . . .
H5 H 0.522500 0.441583 0.596745 0.058 Uiso 1 1 calc R . . . .
O4 O -0.0871(16) 0.7530(12) 1.0896(8) 0.111(4) Uani 0.598(16) 1 d D U P A 1
C44 C 0.5325(6) 0.1208(3) -0.0358(2) 0.0629(12) Uani 1 1 d . . . . .
H44 H 0.459538 0.090850 -0.002183 0.075 Uiso 1 1 calc R . . . .
C2 C 0.8117(5) 0.1275(3) -0.33781(19) 0.0557(10) Uani 1 1 d . . . . .
H2 H 0.878584 0.138858 -0.382474 0.067 Uiso 1 1 calc R . . . .
C43 C 0.5713(6) 0.0991(3) -0.1059(2) 0.0653(12) Uani 1 1 d . . . . .
H43 H 0.526306 0.054113 -0.120023 0.078 Uiso 1 1 calc R . . . .
N1AA N -0.1118(14) 0.8062(9) 1.0208(6) 0.094(3) Uani 0.598(16) 1 d D U P A 1
O2 O -0.0407(10) 0.7428(10) 0.9767(5) 0.108(3) Uani 0.598(16) 1 d D U P A 1
O3 O -0.1736(15) 0.8932(9) 0.9908(6) 0.141(4) Uani 0.598(16) 1 d D U P A 1
O3A O 0.0192(19) 0.6742(13) 1.0027(8) 0.120(6) Uani 0.402(16) 1 d D U P A 2
N13 N -0.0670(18) 0.7613(11) 1.0168(7) 0.081(4) Uani 0.402(16) 1 d D U P A 2
O4A O -0.1328(19) 0.7861(11) 1.0829(7) 0.069(4) Uani 0.402(16) 1 d D U P A 2
O2A O -0.085(2) 0.8408(14) 0.9700(9) 0.123(5) Uani 0.402(16) 1 d D U P A 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
Zn1 N6 2.188(3) . ?
Zn1 N7 2.212(2) . ?
Zn1 N8 2.082(2) . ?
Zn1 N4 2.220(3) . ?
Zn1 N9 2.168(2) . ?
Zn1 N5 2.071(2) . ?
N6 C13 1.351(4) . ?
N6 C9 1.337(4) . ?
N7 C28 1.348(4) . ?
N7 C24 1.332(4) . ?
N8 C29 1.342(4) . ?
N8 C33 1.337(4) . ?
N3 N2 1.369(4) . ?
N3 C3 1.420(4) . ?
N3 C47 1.337(4) . ?
N4 C19 1.338(4) . ?
N4 C23 1.344(4) . ?
N9 C34 1.348(4) . ?
N9 C38 1.346(4) . ?
N5 C18 1.342(4) . ?
N5 C14 1.345(4) . ?
O6 N14 1.240(4) . ?
N10 N11 1.382(4) . ?
N10 C42 1.419(4) . ?
N10 C1 1.331(4) . ?
N2 C48 1.314(4) . ?
N14 O5 1.232(4) . ?
N14 O7 1.236(4) . ?
C19 C18 1.489(4) . ?
C19 C20 1.387(4) . ?
N12 C1 1.308(4) . ?
N12 C2 1.357(5) . ?
N1 C47 1.327(4) . ?
N1 C48 1.350(5) . ?
C29 C28 1.488(4) . ?
C29 C30 1.384(4) . ?
C28 C27 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C17 C16 1.391(4) . ?
C14 C13 1.483(4) . ?
C14 C15 1.390(4) . ?
N11 C2 1.320(4) . ?
C13 C12 1.387(5) . ?
C33 C34 1.491(4) . ?
C33 C32 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 C6 1.489(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C3 C8 1.366(4) . ?
C3 C4 1.390(5) . ?
C34 C35 1.384(4) . ?
C39 C31 1.481(4) . ?
C39 C40 1.401(5) . ?
C39 C44 1.382(5) . ?
C6 C7 1.386(5) . ?
C6 C5 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.401(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(5) . ?
C21 C22 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.369(4) . ?
C20 H20 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.398(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.378(5) . ?
C22 H22 0.9500 . ?
C42 C41 1.373(5) . ?
C42 C43 1.389(5) . ?
C8 H8 0.9500 . ?
C47 H47 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.371(5) . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C1 H1 0.9500 . ?
C25 H25 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.383(5) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C40 H40 0.9500 . ?
C5 H5 0.9500 . ?
O4 N1AA 1.386(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(5) . ?
C2 H2 0.9500 . ?
C43 H43 0.9500 . ?
N1AA O2 1.303(11) . ?
N1AA O3 1.268(11) . ?
O3A N13 1.310(13) . ?
N13 O4A 1.346(14) . ?
N13 O2A 1.285(14) . ?

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
N6 Zn1 N7 94.79(9) . . ?
N6 Zn1 N4 150.96(10) . . ?
N7 Zn1 N4 91.71(9) . . ?
N8 Zn1 N6 104.53(9) . . ?
N8 Zn1 N7 75.16(9) . . ?
N8 Zn1 N4 104.49(10) . . ?
N8 Zn1 N9 75.49(9) . . ?
N9 Zn1 N6 95.15(9) . . ?
N9 Zn1 N7 150.51(9) . . ?
N9 Zn1 N4 92.91(9) . . ?
N5 Zn1 N6 76.03(9) . . ?
N5 Zn1 N7 97.39(9) . . ?
N5 Zn1 N8 172.54(9) . . ?
N5 Zn1 N4 75.08(9) . . ?
N5 Zn1 N9 111.94(9) . . ?
C13 N6 Zn1 114.5(2) . . ?
C9 N6 Zn1 126.8(2) . . ?
C9 N6 C13 118.7(3) . . ?
C28 N7 Zn1 114.75(18) . . ?
C24 N7 Zn1 125.5(2) . . ?
C24 N7 C28 119.5(3) . . ?
C29 N8 Zn1 120.13(19) . . ?
C33 N8 Zn1 119.6(2) . . ?
C33 N8 C29 120.2(3) . . ?
N2 N3 C3 121.0(3) . . ?
C47 N3 N2 109.1(3) . . ?
C47 N3 C3 129.8(3) . . ?
C19 N4 Zn1 114.4(2) . . ?
C19 N4 C23 118.5(3) . . ?
C23 N4 Zn1 126.5(2) . . ?
C34 N9 Zn1 116.02(19) . . ?
C38 N9 Zn1 125.5(2) . . ?
C38 N9 C34 118.5(3) . . ?
C18 N5 Zn1 120.02(19) . . ?
C18 N5 C14 120.3(2) . . ?
C14 N5 Zn1 119.1(2) . . ?
N11 N10 C42 120.7(3) . . ?
C1 N10 N11 108.9(3) . . ?
C1 N10 C42 130.3(3) . . ?
C48 N2 N3 102.1(3) . . ?
O5 N14 O6 119.2(4) . . ?
O5 N14 O7 120.7(3) . . ?
O7 N14 O6 120.0(3) . . ?
N4 C19 C18 115.3(3) . . ?
N4 C19 C20 122.1(3) . . ?
C20 C19 C18 122.6(3) . . ?
C1 N12 C2 102.2(3) . . ?
C47 N1 C48 102.1(3) . . ?
N8 C29 C28 114.3(3) . . ?
N8 C29 C30 121.1(3) . . ?
C30 C29 C28 124.6(3) . . ?
N7 C28 C29 115.3(3) . . ?
N7 C28 C27 121.5(3) . . ?
C27 C28 C29 123.1(3) . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
N5 C18 C19 114.5(2) . . ?
N5 C18 C17 121.1(3) . . ?
C17 C18 C19 124.4(3) . . ?
N5 C14 C13 114.5(2) . . ?
N5 C14 C15 121.3(3) . . ?
C15 C14 C13 124.2(3) . . ?
C2 N11 N10 101.4(3) . . ?
N6 C13 C14 115.5(3) . . ?
N6 C13 C12 121.7(3) . . ?
C12 C13 C14 122.8(3) . . ?
N8 C33 C34 114.3(3) . . ?
N8 C33 C32 121.4(3) . . ?
C32 C33 C34 124.2(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C6 120.0(3) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 C6 120.7(3) . . ?
N7 C24 H24 119.2 . . ?
N7 C24 C25 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C8 C3 N3 121.0(3) . . ?
C8 C3 C4 120.3(3) . . ?
C4 C3 N3 118.7(3) . . ?
N9 C34 C33 114.6(2) . . ?
N9 C34 C35 122.4(3) . . ?
C35 C34 C33 123.0(3) . . ?
C40 C39 C31 121.5(3) . . ?
C44 C39 C31 120.9(3) . . ?
C44 C39 C40 117.6(3) . . ?
C7 C6 C16 121.5(3) . . ?
C5 C6 C16 120.1(3) . . ?
C5 C6 C7 118.4(3) . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
N9 C38 H38 118.8 . . ?
N9 C38 C37 122.4(3) . . ?
C37 C38 H38 118.8 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.3(3) . . ?
C36 C35 H35 120.9 . . ?
N6 C9 H9 118.7 . . ?
N6 C9 C10 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
C32 C31 C39 120.3(3) . . ?
C30 C31 C39 122.5(3) . . ?
C30 C31 C32 117.2(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
N4 C23 H23 118.7 . . ?
N4 C23 C22 122.7(3) . . ?
C22 C23 H23 118.7 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C41 C42 N10 121.4(3) . . ?
C41 C42 C43 119.8(3) . . ?
C43 C42 N10 118.7(3) . . ?
C3 C8 C7 119.5(3) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N3 C47 H47 124.6 . . ?
N1 C47 N3 110.8(3) . . ?
N1 C47 H47 124.6 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
N2 C48 N1 115.8(3) . . ?
N2 C48 H48 122.1 . . ?
N1 C48 H48 122.1 . . ?
N10 C1 H1 124.1 . . ?
N12 C1 N10 111.8(4) . . ?
N12 C1 H1 124.1 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.7(4) . . ?
C43 C44 H44 119.2 . . ?
N12 C2 H2 122.1 . . ?
N11 C2 N12 115.7(3) . . ?
N11 C2 H2 122.1 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
O2 N1AA O4 104.1(11) . . ?
O3 N1AA O4 139.9(13) . . ?
O3 N1AA O2 116.0(11) . . ?
O3A N13 O4A 126.8(13) . . ?
O2A N13 O3A 124.7(15) . . ?
O2A N13 O4A 107.9(13) . . ?

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 N6 C13 C14 0.7(3) . . . . ?
Zn1 N6 C13 C12 -179.8(2) . . . . ?
Zn1 N6 C9 C10 -178.9(2) . . . . ?
Zn1 N7 C28 C29 -5.9(3) . . . . ?
Zn1 N7 C28 C27 174.1(2) . . . . ?
Zn1 N7 C24 C25 -173.8(2) . . . . ?
Zn1 N8 C29 C28 -3.8(4) . . . . ?
Zn1 N8 C29 C30 174.8(2) . . . . ?
Zn1 N8 C33 C34 0.8(4) . . . . ?
Zn1 N8 C33 C32 -176.7(2) . . . . ?
Zn1 N4 C19 C18 8.6(3) . . . . ?
Zn1 N4 C19 C20 -170.8(2) . . . . ?
Zn1 N4 C23 C22 170.4(2) . . . . ?
Zn1 N9 C34 C33 1.2(3) . . . . ?
Zn1 N9 C34 C35 -179.2(2) . . . . ?
Zn1 N9 C38 C37 179.6(2) . . . . ?
Zn1 N5 C18 C19 -4.0(3) . . . . ?
Zn1 N5 C18 C17 173.3(2) . . . . ?
Zn1 N5 C14 C13 7.0(3) . . . . ?
Zn1 N5 C14 C15 -170.5(2) . . . . ?
N6 C13 C12 C11 -2.5(5) . . . . ?
N6 C9 C10 C11 0.5(5) . . . . ?
N7 C28 C27 C26 -0.1(5) . . . . ?
N7 C24 C25 C26 0.7(5) . . . . ?
N8 C29 C28 N7 6.4(4) . . . . ?
N8 C29 C28 C27 -173.7(3) . . . . ?
N8 C29 C30 C31 0.9(5) . . . . ?
N8 C33 C34 N9 -1.3(4) . . . . ?
N8 C33 C34 C35 179.1(3) . . . . ?
N8 C33 C32 C31 2.6(5) . . . . ?
N3 N2 C48 N1 0.0(4) . . . . ?
N3 C3 C8 C7 178.0(3) . . . . ?
N3 C3 C4 C5 -176.5(3) . . . . ?
N4 C19 C18 N5 -3.5(4) . . . . ?
N4 C19 C18 C17 179.2(3) . . . . ?
N4 C19 C20 C21 -0.1(5) . . . . ?
N4 C23 C22 C21 -1.5(5) . . . . ?
N9 C34 C35 C36 -1.1(5) . . . . ?
N9 C38 C37 C36 0.3(5) . . . . ?
N5 C14 C13 N6 -4.8(4) . . . . ?
N5 C14 C13 C12 175.6(3) . . . . ?
N5 C14 C15 C16 -2.5(4) . . . . ?
N10 N11 C2 N12 -0.5(4) . . . . ?
N10 C42 C41 C40 177.8(3) . . . . ?
N10 C42 C43 C44 -176.9(4) . . . . ?
N2 N3 C3 C8 166.2(3) . . . . ?
N2 N3 C3 C4 -14.3(4) . . . . ?
N2 N3 C47 N1 -0.5(4) . . . . ?
C19 N4 C23 C22 0.2(4) . . . . ?
C29 N8 C33 C34 177.3(3) . . . . ?
C29 N8 C33 C32 -0.2(5) . . . . ?
C29 C28 C27 C26 179.9(3) . . . . ?
C29 C30 C31 C39 -177.3(3) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C28 N7 C24 C25 0.2(5) . . . . ?
C28 C29 C30 C31 179.4(3) . . . . ?
C28 C27 C26 C25 1.0(5) . . . . ?
C17 C16 C6 C7 -65.3(4) . . . . ?
C17 C16 C6 C5 114.2(4) . . . . ?
C18 N5 C14 C13 178.4(2) . . . . ?
C18 N5 C14 C15 0.9(4) . . . . ?
C18 C19 C20 C21 -179.4(3) . . . . ?
C18 C17 C16 C15 1.5(4) . . . . ?
C18 C17 C16 C6 -175.1(3) . . . . ?
C14 N5 C18 C19 -175.3(2) . . . . ?
C14 N5 C18 C17 2.1(4) . . . . ?
C14 C13 C12 C11 177.0(3) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 C6 177.9(3) . . . . ?
N11 N10 C42 C41 12.5(5) . . . . ?
N11 N10 C42 C43 -170.0(3) . . . . ?
N11 N10 C1 N12 0.5(4) . . . . ?
C13 N6 C9 C10 -1.5(4) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
C13 C12 C11 C10 1.5(5) . . . . ?
C33 N8 C29 C28 179.8(3) . . . . ?
C33 N8 C29 C30 -1.6(5) . . . . ?
C33 C34 C35 C36 178.4(3) . . . . ?
C33 C32 C31 C39 175.6(3) . . . . ?
C33 C32 C31 C30 -3.1(5) . . . . ?
C15 C14 C13 N6 172.6(3) . . . . ?
C15 C14 C13 C12 -7.0(5) . . . . ?
C15 C16 C6 C7 118.1(4) . . . . ?
C15 C16 C6 C5 -62.4(4) . . . . ?
C16 C17 C18 N5 -3.3(4) . . . . ?
C16 C17 C18 C19 173.9(3) . . . . ?
C16 C6 C7 C8 -178.7(3) . . . . ?
C16 C6 C5 C4 -179.7(3) . . . . ?
C24 N7 C28 C29 179.5(3) . . . . ?
C24 N7 C28 C27 -0.5(5) . . . . ?
C3 N3 N2 C48 177.5(3) . . . . ?
C3 N3 C47 N1 -177.4(3) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C34 N9 C38 C37 -0.3(5) . . . . ?
C34 C33 C32 C31 -174.6(3) . . . . ?
C34 C35 C36 C37 1.1(5) . . . . ?
C39 C44 C43 C42 -0.7(7) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C32 C33 C34 N9 176.1(3) . . . . ?
C32 C33 C34 C35 -3.5(5) . . . . ?
C38 N9 C34 C33 -178.9(3) . . . . ?
C38 N9 C34 C35 0.7(5) . . . . ?
C38 C37 C36 C35 -0.7(5) . . . . ?
C20 C19 C18 N5 175.9(3) . . . . ?
C20 C19 C18 C17 -1.4(4) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C9 N6 C13 C14 -177.1(2) . . . . ?
C9 N6 C13 C12 2.5(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C30 C29 C28 N7 -172.2(3) . . . . ?
C30 C29 C28 C27 7.8(5) . . . . ?
C31 C39 C40 C41 -178.2(3) . . . . ?
C31 C39 C44 C43 179.2(4) . . . . ?
C27 C26 C25 C24 -1.3(5) . . . . ?
C7 C6 C5 C4 -0.2(6) . . . . ?
C23 N4 C19 C18 179.9(2) . . . . ?
C23 N4 C19 C20 0.6(4) . . . . ?
C22 C21 C20 C19 -1.2(5) . . . . ?
C42 N10 N11 C2 -175.7(3) . . . . ?
C42 N10 C1 N12 175.7(3) . . . . ?
C42 C41 C40 C39 -1.3(6) . . . . ?
C8 C3 C4 C5 3.1(5) . . . . ?
C47 N3 N2 C48 0.3(4) . . . . ?
C47 N3 C3 C8 -17.3(5) . . . . ?
C47 N3 C3 C4 162.2(4) . . . . ?
C47 N1 C48 N2 -0.3(4) . . . . ?
C48 N1 C47 N3 0.5(4) . . . . ?
C1 N10 N11 C2 0.0(4) . . . . ?
C1 N10 C42 C41 -162.2(4) . . . . ?
C1 N10 C42 C43 15.3(6) . . . . ?
C1 N12 C2 N11 0.8(4) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C4 C3 C8 C7 -1.5(5) . . . . ?
C40 C39 C31 C32 162.0(3) . . . . ?
C40 C39 C31 C30 -19.4(5) . . . . ?
C40 C39 C44 C43 -0.3(6) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C44 C39 C31 C32 -17.4(5) . . . . ?
C44 C39 C31 C30 161.2(4) . . . . ?
C44 C39 C40 C41 1.3(6) . . . . ?
C2 N12 C1 N10 -0.8(4) . . . . ?
C43 C42 C41 C40 0.3(6) . . . . ?

#====END
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_assembly-3
_database_code_depnum_ccdc_archive 'CCDC 2099537'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 N7 O4 Zn'
_chemical_formula_sum            'C30 H20 N7 O4 Zn'
_chemical_formula_weight         607.90
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8021 0.5456 '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                   9.0484(5)
_cell_length_b                   11.1794(7)
_cell_length_c                   12.8727(7)
_cell_angle_alpha                80.467(3)
_cell_angle_beta                 80.137(2)
_cell_angle_gamma                77.540(3)
_cell_volume                     1241.43(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.94
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.7976.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14199
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.940
_diffrn_reflns_theta_min         3.554
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3985
_reflns_number_total             4531
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.6103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.026) H13(0.028) H30(0.024) H27(0.029) H8(0.026) H5(0.029)
 H4(0.03) H7(0.026) H15(0.029) H16(0.027) H17(0.027) H23(0.03) H14(0.03)
 H20(0.032) H24(0.036) H28(0.033) H22(0.033) H21(0.036) H2(0.04) H1(0.064)
 Fixed X: H10(0.797195) H13(1.030854) H30(1.457136) H27(1.076583) H8(0.131996)
 H5(0.647385) H4(0.463796) H7(0.315487) H15(1.439993) H16(1.329684)
 H17(0.477421) H23(0.86097) H14(1.288689) H20(0.426742) H24(1.174914)
 H28(1.151375) H22(0.624757) H21(0.402834) H2(-0.040872) H1(0.067366)
 Fixed Y: H10(0.679805) H13(0.577616) H30(0.607941) H27(0.459727) H8(0.875651)
 H5(0.751015) H4(0.771647) H7(0.847315) H15(0.477519) H16(0.570159)
 H17(0.846996) H23(0.852636) H14(0.479099) H20(0.860827) H24(1.012419)
 H28(0.358849) H22(0.913766) H21(0.918039) H2(0.899303) H1(0.792958)
 Fixed Z: H10(0.285716) H13(0.256563) H30(0.839342) H27(0.894268) H8(0.301467)
 H5(0.172236) H4(0.061301) H7(0.413235) H15(0.364958) H16(0.515265)
 H17(0.504681) H23(0.825425) H14(0.233365) H20(0.679028) H24(0.572687)
 H28(1.054046) H22(0.922771) H21(0.850742) H2(0.184688) H1(-0.095229)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.00463(3) 0.73513(3) 0.60900(2) 0.01986(12) Uani 1 1 d . . . . .
O4 O 1.10073(18) 0.87563(14) 0.54783(11) 0.0267(4) Uani 1 1 d . . . . .
O2 O 1.07461(16) 0.62631(15) 0.73393(11) 0.0247(3) Uani 1 1 d . . . . .
O1 O 1.31494(17) 0.65379(15) 0.67680(11) 0.0264(4) Uani 1 1 d . . . . .
N3 N 0.83335(19) 0.73100(16) 0.51875(13) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.7872(2) 0.81833(17) 0.69953(13) 0.0208(4) Uani 1 1 d . . . . .
N4 N 1.12009(19) 0.62604(17) 0.47723(13) 0.0196(4) Uani 1 1 d . . . . .
O3 O 1.0956(2) 0.94078(18) 0.70388(14) 0.0407(4) Uani 1 1 d . . . . .
N5 N 0.1677(2) 0.83245(18) 0.10445(14) 0.0247(4) Uani 1 1 d . . . . .
N1 N 1.3412(2) 0.42200(18) 1.04440(13) 0.0243(4) Uani 1 1 d . . . . .
C11 C 0.8719(2) 0.6911(2) 0.42322(16) 0.0187(4) Uani 1 1 d . . . . .
C12 C 1.0342(2) 0.6281(2) 0.40099(16) 0.0190(4) Uani 1 1 d . . . . .
C26 C 1.2598(2) 0.5451(2) 0.84865(15) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.2800(2) 0.8229(2) 0.17188(16) 0.0208(4) Uani 1 1 d . . . . .
C9 C 0.6159(2) 0.7697(2) 0.38046(16) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.7669(2) 0.7089(2) 0.35291(16) 0.0220(5) Uani 1 1 d . . . . .
H10 H 0.797195 0.679805 0.285716 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5015(2) 0.7922(2) 0.30637(16) 0.0204(4) Uani 1 1 d . . . . .
C19 C 0.6598(2) 0.8236(2) 0.65721(16) 0.0205(4) Uani 1 1 d . . . . .
C13 C 1.0937(2) 0.5747(2) 0.30928(17) 0.0231(5) Uani 1 1 d . . . . .
H13 H 1.030854 0.577616 0.256563 0.028 Uiso 1 1 calc R . . . .
C30 C 1.3922(2) 0.5572(2) 0.88251(15) 0.0201(4) Uani 1 1 d . . . . .
H30 H 1.457136 0.607941 0.839342 0.024 Uiso 1 1 calc R . . . .
C27 C 1.1687(2) 0.4701(2) 0.91455(17) 0.0240(5) Uani 1 1 d . . . . .
H27 H 1.076583 0.459727 0.894268 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6884(2) 0.7857(2) 0.54860(16) 0.0196(4) Uani 1 1 d . . . . .
C29 C 1.4299(2) 0.4948(2) 0.98017(15) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.2366(2) 0.8477(2) 0.27580(16) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.131996 0.875651 0.301467 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5423(2) 0.7735(2) 0.19960(17) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.647385 0.751015 0.172236 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4338(2) 0.7869(2) 0.13307(17) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.463796 0.771647 0.061301 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3463(2) 0.8314(2) 0.34169(16) 0.0214(5) Uani 1 1 d . . . . .
H7 H 0.315487 0.847315 0.413235 0.026 Uiso 1 1 calc R . . . .
C15 C 1.3350(2) 0.5158(2) 0.37295(17) 0.0244(5) Uani 1 1 d . . . . .
H15 H 1.439993 0.477519 0.364958 0.029 Uiso 1 1 calc R . . . .
C16 C 1.2683(2) 0.5710(2) 0.46213(17) 0.0225(5) Uani 1 1 d . . . . .
H16 H 1.329684 0.570159 0.515265 0.027 Uiso 1 1 calc R . . . .
C17 C 0.5787(2) 0.8069(2) 0.48175(16) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.477421 0.846996 0.504681 0.027 Uiso 1 1 calc R . . . .
N6 N 0.2094(3) 0.7954(3) 0.00657(17) 0.0488(7) Uani 1 1 d . . . . .
N7 N -0.0468(2) 0.8562(2) 0.03927(18) 0.0418(6) Uani 1 1 d . . . . .
C23 C 0.7714(3) 0.8534(2) 0.79591(16) 0.0251(5) Uani 1 1 d . . . . .
H23 H 0.860970 0.852636 0.825425 0.030 Uiso 1 1 calc R . . . .
C25 C 1.2164(2) 0.6146(2) 0.74391(15) 0.0197(4) Uani 1 1 d . . . . .
C14 C 1.2460(2) 0.5171(2) 0.29534(17) 0.0247(5) Uani 1 1 d . . . . .
H14 H 1.288689 0.479099 0.233365 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5148(3) 0.8594(2) 0.71054(17) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.426742 0.860827 0.679028 0.032 Uiso 1 1 calc R . . . .
C24 C 1.1261(3) 0.9465(2) 0.60759(19) 0.0296(5) Uani 1 1 d . . . . .
H24 H 1.174914 1.012419 0.572687 0.036 Uiso 1 1 calc R . . . .
C28 C 1.2141(3) 0.4107(2) 1.01009(17) 0.0272(5) Uani 1 1 d . . . . .
H28 H 1.151375 0.358849 1.054046 0.033 Uiso 1 1 calc R . . . .
C22 C 0.6313(3) 0.8905(2) 0.85418(17) 0.0274(5) Uani 1 1 d . . . . .
H22 H 0.624757 0.913766 0.922771 0.033 Uiso 1 1 calc R . . . .
C21 C 0.5008(3) 0.8933(2) 0.81174(18) 0.0302(5) Uani 1 1 d . . . . .
H21 H 0.402834 0.918039 0.850742 0.036 Uiso 1 1 calc R . . . .
C2 C 0.0149(3) 0.8688(3) 0.1219(2) 0.0332(6) Uani 1 1 d . . . . .
H2 H -0.040872 0.899303 0.184688 0.040 Uiso 1 1 calc R . . . .
C1 C 0.0759(3) 0.8117(3) -0.0274(2) 0.0533(8) Uani 1 1 d . . . . .
H1 H 0.067366 0.792958 -0.095229 0.064 Uiso 1 1 calc R . . . .


_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 O4 1.9464(15) . ?
Zn1 O2 1.9585(15) . ?
Zn1 N3 2.1022(17) . ?
Zn1 N2 2.2086(18) . ?
Zn1 N4 2.2325(18) . ?
O4 C24 1.270(3) . ?
O2 C25 1.288(2) . ?
O1 C25 1.230(2) . ?
N3 C11 1.342(3) . ?
N3 C18 1.342(3) . ?
N2 C19 1.344(3) . ?
N2 C23 1.338(3) . ?
N4 C12 1.347(3) . ?
N4 C16 1.345(3) . ?
O3 C24 1.217(3) . ?
N5 C3 1.422(3) . ?
N5 N6 1.358(3) . ?
N5 C2 1.344(3) . ?
N1 C29 1.350(3) . ?
N1 C28 1.337(3) . ?
C11 C12 1.487(3) . ?
C11 C10 1.384(3) . ?
C12 C13 1.385(3) . ?
C26 C30 1.383(3) . ?
C26 C27 1.388(3) . ?
C26 C25 1.509(3) . ?
C3 C8 1.384(3) . ?
C3 C4 1.391(3) . ?
C9 C10 1.402(3) . ?
C9 C6 1.480(3) . ?
C9 C17 1.398(3) . ?
C10 H10 0.9500 . ?
C6 C5 1.399(3) . ?
C6 C7 1.398(3) . ?
C19 C18 1.492(3) . ?
C19 C20 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C18 C17 1.380(3) . ?
C29 C29 1.480(4) 2_867 ?
C8 H8 0.9500 . ?
C8 C7 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C15 C14 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N6 C1 1.321(4) . ?
N7 C2 1.322(3) . ?
N7 C1 1.339(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(3) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.376(3) . ?
C21 H21 0.9500 . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?

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 Zn1 O2 120.05(6) . . ?
O4 Zn1 N3 108.51(7) . . ?
O4 Zn1 N2 103.98(7) . . ?
O4 Zn1 N4 92.93(6) . . ?
O2 Zn1 N3 131.43(6) . . ?
O2 Zn1 N2 93.48(6) . . ?
O2 Zn1 N4 101.92(7) . . ?
N3 Zn1 N2 74.31(6) . . ?
N3 Zn1 N4 73.98(6) . . ?
N2 Zn1 N4 147.44(7) . . ?
C24 O4 Zn1 120.25(14) . . ?
C25 O2 Zn1 116.62(13) . . ?
C11 N3 Zn1 119.89(13) . . ?
C11 N3 C18 119.42(17) . . ?
C18 N3 Zn1 119.88(14) . . ?
C19 N2 Zn1 116.25(13) . . ?
C23 N2 Zn1 125.52(15) . . ?
C23 N2 C19 117.96(18) . . ?
C12 N4 Zn1 115.11(13) . . ?
C16 N4 Zn1 126.29(14) . . ?
C16 N4 C12 118.20(18) . . ?
N6 N5 C3 120.00(18) . . ?
C2 N5 C3 130.62(19) . . ?
C2 N5 N6 109.30(19) . . ?
C28 N1 C29 117.16(18) . . ?
N3 C11 C12 114.35(17) . . ?
N3 C11 C10 121.54(19) . . ?
C10 C11 C12 124.10(18) . . ?
N4 C12 C11 115.01(18) . . ?
N4 C12 C13 122.00(19) . . ?
C13 C12 C11 122.99(19) . . ?
C30 C26 C27 118.03(18) . . ?
C30 C26 C25 119.98(18) . . ?
C27 C26 C25 121.98(18) . . ?
C8 C3 N5 120.29(19) . . ?
C8 C3 C4 120.21(19) . . ?
C4 C3 N5 119.49(19) . . ?
C10 C9 C6 121.64(19) . . ?
C17 C9 C10 116.60(19) . . ?
C17 C9 C6 121.76(19) . . ?
C11 C10 C9 120.27(19) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C5 C6 C9 122.14(19) . . ?
C7 C6 C9 120.67(18) . . ?
C7 C6 C5 117.18(19) . . ?
N2 C19 C18 114.24(18) . . ?
N2 C19 C20 122.71(19) . . ?
C20 C19 C18 123.04(19) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C26 C30 H30 120.2 . . ?
C26 C30 C29 119.65(19) . . ?
C29 C30 H30 120.2 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.91(19) . . ?
C28 C27 H27 120.5 . . ?
N3 C18 C19 114.17(18) . . ?
N3 C18 C17 121.72(19) . . ?
C17 C18 C19 124.08(19) . . ?
N1 C29 C30 122.37(19) . . ?
N1 C29 C29 116.1(2) . 2_867 ?
C30 C29 C29 121.6(2) . 2_867 ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.49(19) . . ?
C7 C8 H8 120.3 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.62(19) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.48(19) . . ?
C5 C4 H4 120.3 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.92(19) . . ?
C8 C7 H7 119.0 . . ?
C16 C15 H15 120.7 . . ?
C16 C15 C14 118.7(2) . . ?
C14 C15 H15 120.7 . . ?
N4 C16 C15 122.9(2) . . ?
N4 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C9 C17 H17 119.8 . . ?
C18 C17 C9 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C1 N6 N5 101.8(2) . . ?
C2 N7 C1 102.3(2) . . ?
N2 C23 H23 118.5 . . ?
N2 C23 C22 122.9(2) . . ?
C22 C23 H23 118.5 . . ?
O2 C25 C26 114.67(17) . . ?
O1 C25 O2 125.94(19) . . ?
O1 C25 C26 119.40(18) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
O4 C24 H24 115.9 . . ?
O3 C24 O4 128.2(2) . . ?
O3 C24 H24 115.9 . . ?
N1 C28 C27 123.9(2) . . ?
N1 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.1(2) . . ?
C21 C22 H22 120.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 H21 120.5 . . ?
N5 C2 H2 124.7 . . ?
N7 C2 N5 110.5(2) . . ?
N7 C2 H2 124.7 . . ?
N6 C1 N7 116.1(2) . . ?
N6 C1 H1 121.9 . . ?
N7 C1 H1 121.9 . . ?

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 O4 C24 O3 -1.1(3) . . . . ?
Zn1 O2 C25 O1 -8.8(3) . . . . ?
Zn1 O2 C25 C26 171.60(13) . . . . ?
Zn1 N3 C11 C12 12.5(2) . . . . ?
Zn1 N3 C11 C10 -167.40(15) . . . . ?
Zn1 N3 C18 C19 -11.4(2) . . . . ?
Zn1 N3 C18 C17 166.90(16) . . . . ?
Zn1 N2 C19 C18 -7.0(2) . . . . ?
Zn1 N2 C19 C20 172.13(17) . . . . ?
Zn1 N2 C23 C22 -171.71(17) . . . . ?
Zn1 N4 C12 C11 -6.4(2) . . . . ?
Zn1 N4 C12 C13 173.89(16) . . . . ?
Zn1 N4 C16 C15 -173.21(16) . . . . ?
N3 C11 C12 N4 -3.3(3) . . . . ?
N3 C11 C12 C13 176.4(2) . . . . ?
N3 C11 C10 C9 0.0(3) . . . . ?
N3 C18 C17 C9 1.0(3) . . . . ?
N2 C19 C18 N3 11.8(3) . . . . ?
N2 C19 C18 C17 -166.5(2) . . . . ?
N2 C19 C20 C21 1.1(3) . . . . ?
N2 C23 C22 C21 -0.8(4) . . . . ?
N4 C12 C13 C14 0.1(3) . . . . ?
N5 C3 C8 C7 176.4(2) . . . . ?
N5 C3 C4 C5 -177.7(2) . . . . ?
N5 N6 C1 N7 0.4(4) . . . . ?
C11 N3 C18 C19 178.91(18) . . . . ?
C11 N3 C18 C17 -2.8(3) . . . . ?
C11 C12 C13 C14 -179.53(19) . . . . ?
C12 N4 C16 C15 -0.8(3) . . . . ?
C12 C11 C10 C9 -179.87(19) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C26 C30 C29 N1 -0.2(3) . . . . ?
C26 C30 C29 C29 -179.8(2) . . . 2_867 ?
C26 C27 C28 N1 0.8(4) . . . . ?
C3 N5 N6 C1 176.5(2) . . . . ?
C3 N5 C2 N7 -176.1(2) . . . . ?
C3 C8 C7 C6 1.0(3) . . . . ?
C9 C6 C5 C4 175.7(2) . . . . ?
C9 C6 C7 C8 -177.0(2) . . . . ?
C10 C11 C12 N4 176.56(19) . . . . ?
C10 C11 C12 C13 -3.7(3) . . . . ?
C10 C9 C6 C5 -11.0(3) . . . . ?
C10 C9 C6 C7 167.9(2) . . . . ?
C10 C9 C17 C18 1.2(3) . . . . ?
C6 C9 C10 C11 178.87(19) . . . . ?
C6 C9 C17 C18 -179.3(2) . . . . ?
C6 C5 C4 C3 1.7(4) . . . . ?
C19 N2 C23 C22 2.1(3) . . . . ?
C19 C18 C17 C9 179.1(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C30 C26 C27 C28 -0.3(3) . . . . ?
C30 C26 C25 O2 -160.75(19) . . . . ?
C30 C26 C25 O1 19.6(3) . . . . ?
C27 C26 C30 C29 0.0(3) . . . . ?
C27 C26 C25 O2 17.9(3) . . . . ?
C27 C26 C25 O1 -161.7(2) . . . . ?
C18 N3 C11 C12 -177.85(17) . . . . ?
C18 N3 C11 C10 2.3(3) . . . . ?
C18 C19 C20 C21 -179.8(2) . . . . ?
C29 N1 C28 C27 -0.9(3) . . . . ?
C8 C3 C4 C5 1.4(3) . . . . ?
C5 C6 C7 C8 1.9(3) . . . . ?
C4 C3 C8 C7 -2.7(3) . . . . ?
C7 C6 C5 C4 -3.3(3) . . . . ?
C16 N4 C12 C11 -179.69(18) . . . . ?
C16 N4 C12 C13 0.6(3) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C17 C9 C10 C11 -1.7(3) . . . . ?
C17 C9 C6 C5 169.6(2) . . . . ?
C17 C9 C6 C7 -11.5(3) . . . . ?
N6 N5 C3 C8 -172.9(2) . . . . ?
N6 N5 C3 C4 6.2(3) . . . . ?
N6 N5 C2 N7 0.6(3) . . . . ?
C23 N2 C19 C18 178.61(19) . . . . ?
C23 N2 C19 C20 -2.2(3) . . . . ?
C23 C22 C21 C20 -0.5(4) . . . . ?
C25 C26 C30 C29 178.72(19) . . . . ?
C25 C26 C27 C28 -179.0(2) . . . . ?
C14 C15 C16 N4 0.2(3) . . . . ?
C20 C19 C18 N3 -167.4(2) . . . . ?
C20 C19 C18 C17 14.4(3) . . . . ?
C28 N1 C29 C30 0.6(3) . . . . ?
C28 N1 C29 C29 -179.8(2) . . . 2_867 ?
C2 N5 C3 C8 3.4(4) . . . . ?
C2 N5 C3 C4 -177.5(2) . . . . ?
C2 N5 N6 C1 -0.6(3) . . . . ?
C2 N7 C1 N6 0.0(4) . . . . ?
C1 N7 C2 N5 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_assembly-2
_database_code_depnum_ccdc_archive 'CCDC 2099536'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H22 N8 O4 Zn, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C39.5 H32.5 N9.5 O5.5 Zn'
_chemical_formula_weight         793.61
_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                   9.2514(17)
_cell_length_b                   12.824(2)
_cell_length_c                   16.624(3)
_cell_angle_alpha                68.187(6)
_cell_angle_beta                 82.616(7)
_cell_angle_gamma                80.538(6)
_cell_volume                     1801.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.717
_cell_measurement_theta_min      2.522
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7586.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16347
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                6008
_reflns_number_total             8119
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8119
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.018
_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)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Zn1(0.95) Zn1A(0.05)
 Fixed Uiso: H21(0.03) H24(0.031) H4(0.032) H27(0.032) H25(0.034) H12(0.036)
 H19(0.032) H30(0.032) H26(0.033) H16(0.038) H32(0.041) H33(0.04) H29(0.031)
 H2(0.04) H1(0.042) H13(0.044) H15(0.045) H34(0.049) H14(0.046) H9(0.049)
 H10(0.068) H35(0.084)
 Fixed X: H21(0.173864) H24(-0.045158) H4(-0.475055) H27(-0.341301) H25(-
 0.280167) H12(-0.347536) H19(0.451316) H30(0.791748) H26(-0.430603)
 H16(0.496567) H32(0.488177) H33(0.311867) H29(0.618222) H2(-0.078296) H1(-
 0.137183) H13(0.070325) H15(0.507861) H34(0.964924) H14(0.291322) H9(-
 0.282951) H10(-0.441468) H35(0.866569)
 Fixed Y: H21(0.744808) H24(0.753353) H4(0.183463) H27(0.502655) H25(0.759501)
 H12(0.395847) H19(0.564543) H30(0.768627) H26(0.629226) H16(0.382023)
 H32(0.991044) H33(0.87602) H29(0.650419) H2(0.097618) H1(-0.08159)
 H13(0.254547) H15(0.226683) H34(0.880081) H14(0.165821) H9(0.695462)
 H10(0.78117) H35(1.162993)
 Fixed Z: H21(0.380927) H24(0.452749) H4(0.426127) H27(0.450445) H25(0.51824)
 H12(0.103987) H19(0.260424) H30(0.244367) H26(0.519855) H16(0.261792)
 H32(0.30881) H33(0.326714) H29(0.267552) H2(0.522291) H1(0.593529)
 H13(0.24645) H15(0.219792) H34(0.244632) H14(0.207897) H9(0.107334) H10(-
 0.001765) H35(0.280975)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.05021(4) 0.44550(3) 0.33190(2) 0.02034(12) Uani 0.95 1 d . U P A 1
O4 O -0.1596(2) 0.53339(18) 0.22920(14) 0.0296(5) Uani 1 1 d . . . . .
O1 O -0.1042(2) 0.29758(17) 0.41166(14) 0.0282(5) Uani 1 1 d . . . . .
O2 O -0.3419(3) 0.35829(18) 0.39067(16) 0.0341(6) Uani 1 1 d . . . . .
N4 N 0.1198(3) 0.5288(2) 0.33931(16) 0.0220(5) Uani 1 1 d . . . . .
O3 O -0.1668(3) 0.3705(2) 0.20991(17) 0.0432(7) Uani 1 1 d . . . . .
N5 N -0.1448(3) 0.5510(2) 0.41154(16) 0.0229(5) Uani 1 1 d . . . . .
N8 N 0.7670(3) 0.9594(2) 0.27034(18) 0.0317(6) Uani 1 1 d . . . . .
N3 N 0.1490(3) 0.3702(2) 0.27285(17) 0.0281(6) Uani 1 1 d . . . . .
N1 N -0.3313(3) -0.0605(2) 0.55193(19) 0.0329(7) Uani 1 1 d . . . . .
C20 C 0.3327(3) 0.6704(2) 0.3161(2) 0.0242(6) Uani 1 1 d . . . . .
C23 C -0.0587(3) 0.6256(2) 0.41221(19) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.0917(3) 0.6150(2) 0.36952(19) 0.0230(6) Uani 1 1 d . . . . .
C21 C 0.1954(3) 0.6864(2) 0.35922(19) 0.0246(6) Uani 1 1 d . . . . .
H21 H 0.173864 0.744808 0.380927 0.030 Uiso 1 1 calc R . . . .
C24 C -0.1071(3) 0.7033(3) 0.4525(2) 0.0262(7) Uani 1 1 d . . . . .
H24 H -0.045158 0.753353 0.452749 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4450(3) 0.7481(2) 0.3008(2) 0.0255(7) Uani 1 1 d . . . . .
C3 C -0.2708(3) 0.1631(2) 0.4658(2) 0.0258(7) Uani 1 1 d . . . . .
C17 C 0.2740(3) 0.4082(2) 0.2757(2) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.2545(3) 0.5093(2) 0.30232(19) 0.0241(6) Uani 1 1 d . . . . .
C31 C 0.6598(4) 0.8891(2) 0.2777(2) 0.0258(7) Uani 1 1 d . . . . .
C5 C -0.4309(3) 0.0198(3) 0.5027(2) 0.0269(7) Uani 1 1 d . . . . .
C4 C -0.4042(3) 0.1306(3) 0.4595(2) 0.0264(7) Uani 1 1 d . . . . .
H4 H -0.475055 0.183463 0.426127 0.032 Uiso 1 1 calc R . . . .
C27 C -0.2813(3) 0.5538(3) 0.4510(2) 0.0263(7) Uani 1 1 d . . . . .
H27 H -0.341301 0.502655 0.450445 0.032 Uiso 1 1 calc R . . . .
N2 N -0.4899(4) 0.6445(2) -0.0128(2) 0.0476(9) Uani 1 1 d . . . . .
C25 C -0.2464(3) 0.7065(3) 0.4920(2) 0.0284(7) Uani 1 1 d . . . . .
H25 H -0.280167 0.759501 0.518240 0.034 Uiso 1 1 calc R . . . .
C11 C -0.4621(4) 0.5319(3) 0.0189(2) 0.0333(8) Uani 1 1 d . . . . .
C12 C -0.3662(4) 0.4745(3) 0.0837(2) 0.0298(7) Uani 1 1 d . . . . .
H12 H -0.347536 0.395847 0.103987 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3607(3) 0.5788(3) 0.2884(2) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.451316 0.564543 0.260424 0.032 Uiso 1 1 calc R . . . .
C6 C -0.2393(3) 0.2825(3) 0.4192(2) 0.0262(7) Uani 1 1 d . . . . .
C30 C 0.6959(3) 0.7890(2) 0.2630(2) 0.0269(7) Uani 1 1 d . . . . .
H30 H 0.791748 0.768627 0.244367 0.032 Uiso 1 1 calc R . . . .
C26 C -0.3363(3) 0.6298(2) 0.4926(2) 0.0272(7) Uani 1 1 d . . . . .
H26 H -0.430603 0.629226 0.519855 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4111(4) 0.3558(3) 0.2574(2) 0.0315(7) Uani 1 1 d . . . . .
H16 H 0.496567 0.382023 0.261792 0.038 Uiso 1 1 calc R . . . .
C32 C 0.5141(4) 0.9222(3) 0.3008(2) 0.0339(8) Uani 1 1 d . . . . .
H32 H 0.488177 0.991044 0.308810 0.041 Uiso 1 1 calc R . . . .
C7 C -0.1999(4) 0.4727(3) 0.1913(2) 0.0303(7) Uani 1 1 d . . . . .
C33 C 0.4089(4) 0.8530(3) 0.3118(2) 0.0332(8) Uani 1 1 d . . . . .
H33 H 0.311867 0.876020 0.326714 0.040 Uiso 1 1 calc R . . . .
C8 C -0.2987(4) 0.5367(3) 0.1176(2) 0.0289(7) Uani 1 1 d . . . . .
C29 C 0.5911(3) 0.7191(3) 0.2758(2) 0.0262(7) Uani 1 1 d . . . . .
H29 H 0.618222 0.650419 0.267552 0.031 Uiso 1 1 calc R . . . .
C2 C -0.1693(4) 0.0802(3) 0.5167(2) 0.0335(8) Uani 1 1 d . . . . .
H2 H -0.078296 0.097618 0.522291 0.040 Uiso 1 1 calc R . . . .
C1 C -0.2053(4) -0.0278(3) 0.5584(2) 0.0348(8) Uani 1 1 d . . . . .
H1 H -0.137183 -0.081590 0.593529 0.042 Uiso 1 1 calc R . . . .
N6 N 0.9754(4) 1.0250(3) 0.2606(2) 0.0531(9) Uani 1 1 d . . . . .
C13 C 0.1570(4) 0.2810(3) 0.2486(2) 0.0363(8) Uani 1 1 d . . . . .
H13 H 0.070325 0.254547 0.246450 0.044 Uiso 1 1 calc R . . . .
N7 N 0.7299(4) 1.0591(3) 0.2833(3) 0.0631(11) Uani 1 1 d . . . . .
C15 C 0.4174(4) 0.2634(3) 0.2324(2) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.507861 0.226683 0.219792 0.045 Uiso 1 1 calc R . . . .
C34 C 0.9137(4) 0.9423(3) 0.2562(2) 0.0404(9) Uani 1 1 d . . . . .
H34 H 0.964924 0.880081 0.244632 0.049 Uiso 1 1 calc R . . . .
C14 C 0.2892(4) 0.2262(3) 0.2264(2) 0.0383(8) Uani 1 1 d . . . . .
H14 H 0.291322 0.165821 0.207897 0.046 Uiso 1 1 calc R . . . .
C9 C -0.3268(4) 0.6520(3) 0.0858(2) 0.0405(9) Uani 1 1 d . . . . .
H9 H -0.282951 0.695462 0.107334 0.049 Uiso 1 1 calc R . . . .
C10 C -0.4228(5) 0.7026(3) 0.0203(3) 0.0567(13) Uani 1 1 d . . . . .
H10 H -0.441468 0.781170 -0.001765 0.068 Uiso 1 1 calc R . . . .
C35 C 0.8576(5) 1.0945(4) 0.2760(4) 0.0704(15) Uani 1 1 d . . . . .
H35 H 0.866569 1.162993 0.280975 0.084 Uiso 1 1 calc R . . . .
Zn1A Zn -0.0832(8) 0.3765(7) 0.3627(5) 0.0241(10) Uani 0.05 1 d . U P A 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
Zn1 O4 1.962(2) . ?
Zn1 O1 1.969(2) . ?
Zn1 N4 2.081(2) . ?
Zn1 N5 2.234(3) . ?
Zn1 N3 2.224(3) . ?
O4 C7 1.289(4) . ?
O4 Zn1A 2.468(8) . ?
O1 C6 1.279(4) . ?
O1 Zn1A 1.066(8) . ?
O2 C6 1.241(4) . ?
O2 Zn1A 2.412(8) . ?
N4 C22 1.351(4) . ?
N4 C18 1.345(4) . ?
O3 C7 1.224(4) . ?
N5 C23 1.346(4) . ?
N5 C27 1.347(4) . ?
N8 C31 1.411(4) . ?
N8 N7 1.357(4) . ?
N8 C34 1.343(4) . ?
N3 C17 1.339(4) . ?
N3 C13 1.337(4) . ?
N3 Zn1A 2.462(8) . ?
N1 C5 1.354(4) . ?
N1 C1 1.332(4) . ?
C20 C21 1.399(4) . ?
C20 C28 1.490(4) . ?
C20 C19 1.390(4) . ?
C23 C22 1.487(4) . ?
C23 C24 1.383(4) . ?
C22 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.371(4) . ?
C28 C33 1.404(4) . ?
C28 C29 1.395(4) . ?
C3 C4 1.394(4) . ?
C3 C6 1.496(4) . ?
C3 C2 1.391(4) . ?
C17 C18 1.496(4) . ?
C17 C16 1.388(4) . ?
C18 C19 1.375(4) . ?
C31 C30 1.375(4) . ?
C31 C32 1.394(5) . ?
C5 C5 1.476(6) 2_456 ?
C5 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.390(4) . ?
N2 C11 1.333(4) . ?
N2 C10 1.337(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C11 C11 1.495(6) 2_465 ?
C11 C12 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C8 1.391(4) . ?
C19 H19 0.9300 . ?
C6 Zn1A 1.950(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.371(4) . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(4) . ?
C7 C8 1.518(4) . ?
C33 H33 0.9300 . ?
C8 C9 1.363(5) . ?
C29 H29 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.375(4) . ?
C1 H1 0.9300 . ?
N6 C34 1.314(5) . ?
N6 C35 1.351(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(5) . ?
N7 C35 1.309(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.378(5) . ?
C34 H34 0.9300 . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.389(5) . ?
C10 H10 0.9300 . ?
C35 H35 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
O4 Zn1 O1 120.78(9) . . ?
O4 Zn1 N4 111.12(9) . . ?
O4 Zn1 N5 96.83(9) . . ?
O4 Zn1 N3 101.24(10) . . ?
O1 Zn1 N4 128.09(9) . . ?
O1 Zn1 N5 99.32(9) . . ?
O1 Zn1 N3 93.84(10) . . ?
N4 Zn1 N5 74.15(10) . . ?
N4 Zn1 N3 74.76(10) . . ?
N3 Zn1 N5 147.99(10) . . ?
C7 O4 Zn1 114.0(2) . . ?
C7 O4 Zn1A 97.2(3) . . ?
C6 O1 Zn1 117.37(19) . . ?
Zn1A O1 C6 112.2(4) . . ?
C6 O2 Zn1A 53.6(3) . . ?
C22 N4 Zn1 120.4(2) . . ?
C18 N4 Zn1 120.3(2) . . ?
C18 N4 C22 118.6(3) . . ?
C23 N5 Zn1 114.8(2) . . ?
C23 N5 C27 118.3(3) . . ?
C27 N5 Zn1 126.6(2) . . ?
N7 N8 C31 121.1(3) . . ?
C34 N8 C31 130.2(3) . . ?
C34 N8 N7 108.5(3) . . ?
C17 N3 Zn1 114.8(2) . . ?
C17 N3 Zn1A 128.4(3) . . ?
C13 N3 Zn1 125.8(2) . . ?
C13 N3 C17 118.6(3) . . ?
C13 N3 Zn1A 107.2(3) . . ?
C1 N1 C5 117.0(3) . . ?
C21 C20 C28 121.4(3) . . ?
C19 C20 C21 117.4(3) . . ?
C19 C20 C28 121.2(3) . . ?
N5 C23 C22 115.1(3) . . ?
N5 C23 C24 121.5(3) . . ?
C24 C23 C22 123.3(3) . . ?
N4 C22 C23 113.8(3) . . ?
N4 C22 C21 121.5(3) . . ?
C21 C22 C23 124.6(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C33 C28 C20 121.6(3) . . ?
C29 C28 C20 121.3(3) . . ?
C29 C28 C33 117.1(3) . . ?
C4 C3 C6 120.8(3) . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 121.9(3) . . ?
N3 C17 C18 114.9(3) . . ?
N3 C17 C16 122.3(3) . . ?
C16 C17 C18 122.7(3) . . ?
N4 C18 C17 113.5(3) . . ?
N4 C18 C19 122.3(3) . . ?
C19 C18 C17 124.2(3) . . ?
C30 C31 N8 121.5(3) . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 N8 119.0(3) . . ?
N1 C5 C5 115.3(3) . 2_456 ?
N1 C5 C4 122.4(3) . . ?
C4 C5 C5 122.3(3) . 2_456 ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N5 C27 H27 118.5 . . ?
N5 C27 C26 122.9(3) . . ?
C26 C27 H27 118.5 . . ?
C11 N2 C10 117.8(3) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
N2 C11 C11 117.1(3) . 2_465 ?
N2 C11 C12 122.4(3) . . ?
C12 C11 C11 120.5(4) . 2_465 ?
C11 C12 H12 120.6 . . ?
C11 C12 C8 118.8(3) . . ?
C8 C12 H12 120.6 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
O1 C6 C3 115.5(3) . . ?
O1 C6 Zn1A 30.4(2) . . ?
O2 C6 O1 125.0(3) . . ?
O2 C6 C3 119.5(3) . . ?
O2 C6 Zn1A 95.6(3) . . ?
C3 C6 Zn1A 143.8(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C27 C26 H26 121.0 . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 H26 121.0 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 H16 120.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
O4 C7 C8 115.2(3) . . ?
O3 C7 O4 126.1(3) . . ?
O3 C7 C8 118.6(3) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.3(3) . . ?
C32 C33 H33 119.4 . . ?
C12 C8 C7 118.2(3) . . ?
C9 C8 C12 119.3(3) . . ?
C9 C8 C7 122.5(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C34 N6 C35 102.0(3) . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.7(3) . . ?
C14 C13 H13 118.7 . . ?
C35 N7 N8 102.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
N8 C34 H34 124.4 . . ?
N6 C34 N8 111.2(3) . . ?
N6 C34 H34 124.4 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 H14 120.8 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N6 C35 H35 122.2 . . ?
N7 C35 N6 115.6(4) . . ?
N7 C35 H35 122.2 . . ?
O1 Zn1A O4 147.9(5) . . ?
O1 Zn1A O2 67.6(4) . . ?
O1 Zn1A N3 115.0(5) . . ?
O1 Zn1A C6 37.4(3) . . ?
O2 Zn1A O4 84.1(2) . . ?
O2 Zn1A N3 150.4(3) . . ?
N3 Zn1A O4 82.2(3) . . ?
C6 Zn1A O4 112.0(3) . . ?
C6 Zn1A O2 30.81(15) . . ?
C6 Zn1A N3 139.3(4) . . ?

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 O4 C7 O3 -5.7(5) . . . . ?
Zn1 O4 C7 C8 173.6(2) . . . . ?
Zn1 O1 C6 O2 -11.3(4) . . . . ?
Zn1 O1 C6 C3 168.2(2) . . . . ?
Zn1 N4 C22 C23 12.2(3) . . . . ?
Zn1 N4 C22 C21 -166.9(2) . . . . ?
Zn1 N4 C18 C17 -12.8(3) . . . . ?
Zn1 N4 C18 C19 165.2(2) . . . . ?
Zn1 N5 C23 C22 -7.5(3) . . . . ?
Zn1 N5 C23 C24 174.5(2) . . . . ?
Zn1 N5 C27 C26 -173.7(2) . . . . ?
Zn1 N3 C17 C18 -11.1(3) . . . . ?
Zn1 N3 C17 C16 167.4(2) . . . . ?
Zn1 N3 C13 C14 -168.4(3) . . . . ?
O4 C7 C8 C12 -169.3(3) . . . . ?
O4 C7 C8 C9 8.6(5) . . . . ?
N4 C22 C21 C20 0.5(4) . . . . ?
N4 C18 C19 C20 2.7(5) . . . . ?
O3 C7 C8 C12 10.1(5) . . . . ?
O3 C7 C8 C9 -172.0(4) . . . . ?
N5 C23 C22 N4 -2.2(4) . . . . ?
N5 C23 C22 C21 176.8(3) . . . . ?
N5 C23 C24 C25 -0.8(5) . . . . ?
N5 C27 C26 C25 0.8(5) . . . . ?
N8 C31 C30 C29 176.0(3) . . . . ?
N8 C31 C32 C33 -177.4(3) . . . . ?
N8 N7 C35 N6 -1.0(6) . . . . ?
N3 C17 C18 N4 15.4(4) . . . . ?
N3 C17 C18 C19 -162.5(3) . . . . ?
N3 C17 C16 C15 2.3(5) . . . . ?
N3 C13 C14 C15 2.1(6) . . . . ?
N1 C5 C4 C3 -0.1(5) . . . . ?
C20 C28 C33 C32 177.5(3) . . . . ?
C20 C28 C29 C30 -178.9(3) . . . . ?
C23 N5 C27 C26 -0.3(4) . . . . ?
C23 C22 C21 C20 -178.5(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C22 N4 C18 C17 177.1(2) . . . . ?
C22 N4 C18 C19 -4.9(4) . . . . ?
C22 C23 C24 C25 -178.7(3) . . . . ?
C21 C20 C28 C33 -13.8(5) . . . . ?
C21 C20 C28 C29 165.6(3) . . . . ?
C21 C20 C19 C18 1.2(5) . . . . ?
C24 C23 C22 N4 175.7(3) . . . . ?
C24 C23 C22 C21 -5.3(5) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C28 C20 C21 C22 177.7(3) . . . . ?
C28 C20 C19 C18 -179.2(3) . . . . ?
C3 C2 C1 N1 1.9(6) . . . . ?
C17 N3 C13 C14 0.1(5) . . . . ?
C17 C18 C19 C20 -179.5(3) . . . . ?
C17 C16 C15 C14 0.0(5) . . . . ?
C18 N4 C22 C23 -177.6(2) . . . . ?
C18 N4 C22 C21 3.3(4) . . . . ?
C18 C17 C16 C15 -179.3(3) . . . . ?
C31 N8 N7 C35 176.4(4) . . . . ?
C31 N8 C34 N6 -174.9(3) . . . . ?
C31 C30 C29 C28 2.3(5) . . . . ?
C31 C32 C33 C28 0.5(5) . . . . ?
C5 N1 C1 C2 -2.0(5) . . . . ?
C5 C5 C4 C3 -179.1(4) 2_456 . . . ?
C4 C3 C6 O1 -163.6(3) . . . . ?
C4 C3 C6 O2 15.9(5) . . . . ?
C4 C3 C6 Zn1A -148.7(5) . . . . ?
C4 C3 C2 C1 -0.8(5) . . . . ?
C27 N5 C23 C22 178.4(2) . . . . ?
C27 N5 C23 C24 0.4(4) . . . . ?
N2 C11 C12 C8 1.1(6) . . . . ?
C11 N2 C10 C9 -0.3(7) . . . . ?
C11 C11 C12 C8 -179.5(4) 2_465 . . . ?
C11 C12 C8 C7 177.2(3) . . . . ?
C11 C12 C8 C9 -0.8(5) . . . . ?
C12 C8 C9 C10 0.1(6) . . . . ?
C19 C20 C21 C22 -2.7(4) . . . . ?
C19 C20 C28 C33 166.6(3) . . . . ?
C19 C20 C28 C29 -14.1(5) . . . . ?
C6 O1 Zn1A O4 -22.8(12) . . . . ?
C6 O1 Zn1A O2 7.7(3) . . . . ?
C6 O1 Zn1A N3 -140.1(3) . . . . ?
C6 C3 C4 C5 179.7(3) . . . . ?
C6 C3 C2 C1 179.5(3) . . . . ?
C30 C31 C32 C33 2.3(5) . . . . ?
C16 C17 C18 N4 -163.0(3) . . . . ?
C16 C17 C18 C19 19.0(5) . . . . ?
C16 C15 C14 C13 -2.1(5) . . . . ?
C32 C31 C30 C29 -3.7(5) . . . . ?
C7 C8 C9 C10 -177.8(4) . . . . ?
C33 C28 C29 C30 0.6(5) . . . . ?
C8 C9 C10 N2 0.5(7) . . . . ?
C29 C28 C33 C32 -1.9(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C6 O1 16.1(5) . . . . ?
C2 C3 C6 O2 -164.4(3) . . . . ?
C2 C3 C6 Zn1A 31.0(7) . . . . ?
C1 N1 C5 C5 -179.9(4) . . . 2_456 ?
C1 N1 C5 C4 1.1(5) . . . . ?
C13 N3 C17 C18 179.2(3) . . . . ?
C13 N3 C17 C16 -2.4(5) . . . . ?
N7 N8 C31 C30 178.7(3) . . . . ?
N7 N8 C31 C32 -1.6(5) . . . . ?
N7 N8 C34 N6 1.1(5) . . . . ?
C34 N8 C31 C30 -5.7(5) . . . . ?
C34 N8 C31 C32 174.0(3) . . . . ?
C34 N8 N7 C35 -0.1(5) . . . . ?
C34 N6 C35 N7 1.7(6) . . . . ?
C10 N2 C11 C11 -179.9(5) . . . 2_465 ?
C10 N2 C11 C12 -0.5(6) . . . . ?
C35 N6 C34 N8 -1.6(5) . . . . ?
Zn1A O4 C7 O3 -17.3(4) . . . . ?
Zn1A O4 C7 C8 162.1(3) . . . . ?
Zn1A O1 C6 O2 -17.0(6) . . . . ?
Zn1A O1 C6 C3 162.5(5) . . . . ?
Zn1A O2 C6 O1 8.5(3) . . . . ?
Zn1A O2 C6 C3 -171.0(4) . . . . ?
Zn1A N3 C17 C18 -31.4(4) . . . . ?
Zn1A N3 C17 C16 147.1(3) . . . . ?
Zn1A N3 C13 C14 -155.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
