# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1869230'
loop_
_audit_author_name
_audit_author_address
'Mo zongwen'
;Sun Yat-Sen University
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H16 N6 O4 Zn2'
_chemical_formula_sum            'C24 H16 N6 O4 Zn2'
_chemical_formula_weight         583.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 N3 O4 C15 H10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.8436(5)
_cell_length_b                   27.5747(8)
_cell_length_c                   16.3246(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6681.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      61.9860
_cell_measurement_theta_min      4.3170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.863
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12381
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         62.501
_diffrn_reflns_theta_min         4.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -57.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.3979 -178.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   74.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979  -19.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega   85.00  121.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -77.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   59.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   70.00  139.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00   95.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   79.00  159.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -30.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0661036000
_diffrn_orient_matrix_UB_12      0.0001423000
_diffrn_orient_matrix_UB_13      0.0726348000
_diffrn_orient_matrix_UB_21      0.0015452000
_diffrn_orient_matrix_UB_22      0.0558979000
_diffrn_orient_matrix_UB_23      -0.0015208000
_diffrn_orient_matrix_UB_31      -0.0799922000
_diffrn_orient_matrix_UB_32      0.0011582000
_diffrn_orient_matrix_UB_33      0.0601272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3778
_reflns_number_total             5231
_reflns_odcompleteness_completeness 87.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.738
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.085
_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)+(0.1033P)²+3.1061P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(C17) = Uanis(O1)
Uanis(O4) = Uanis(C18) = Uanis(O3)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
;
_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 0.45340(4) 0.39700(2) 0.17137(4) 0.0266(2) Uani 1 1 d . . . . .
Zn2 Zn 0.54651(4) 0.29141(2) 0.28463(4) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.4901(5) 0.4676(2) 0.1604(4) 0.0863(12) Uani 1 1 d . . . . .
O2 O 0.3494(5) 0.4709(2) 0.2045(4) 0.0863(12) Uani 1 1 d . . . . .
O3 O 0.5002(5) 0.72265(18) 0.1657(4) 0.0852(14) Uani 1 1 d . . . . .
O4 O 0.3942(5) 0.72056(18) 0.2549(4) 0.0852(14) Uani 1 1 d . . . . .
N4 N 0.4040(3) 0.36840(15) 0.2752(3) 0.0317(10) Uani 1 1 d . . . . .
N5 N 0.4270(3) 0.32391(15) 0.3057(3) 0.0305(10) Uani 1 1 d . . . . .
N6 N 0.1278(3) 0.38203(16) 0.5742(3) 0.0323(10) Uani 1 1 d . . . . .
N1 N 0.5671(3) 0.36264(16) 0.1450(3) 0.0330(10) Uani 1 1 d . . . . .
N2 N 0.6049(3) 0.32597(15) 0.1899(3) 0.0322(10) Uani 1 1 d . . . . .
N3 N 0.8740(3) 0.30920(17) -0.1165(3) 0.0352(11) Uani 1 1 d . . . . .
C1 C 0.3754(3) 0.3153(2) 0.3708(3) 0.0313(12) Uani 1 1 d . . . . .
H1 H 0.3775 0.2875 0.4030 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3166(4) 0.35526(19) 0.3834(3) 0.0319(12) Uani 1 1 d . . . . .
C3 C 0.3392(4) 0.3866(2) 0.3205(3) 0.0333(12) Uani 1 1 d . . . . .
H3 H 0.3121 0.4165 0.3115 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1636(4) 0.4174(2) 0.5294(4) 0.0382(14) Uani 1 1 d . . . . .
H4 H 0.1467 0.4492 0.5409 0.046 Uiso 1 1 calc R . . . .
C5 C 0.2245(4) 0.4096(2) 0.4667(4) 0.0411(14) Uani 1 1 d . . . . .
H5 H 0.2476 0.4357 0.4374 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2507(4) 0.36322(19) 0.4479(3) 0.0307(12) Uani 1 1 d . . . . .
C7 C 0.2104(4) 0.3254(2) 0.4926(4) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.2240 0.2932 0.4807 0.047 Uiso 1 1 calc R . . . .
C8 C 0.1506(4) 0.33653(19) 0.5541(4) 0.0370(13) Uani 1 1 d . . . . .
H8 H 0.1247 0.3112 0.5833 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6787(4) 0.3116(2) 0.1503(3) 0.0338(13) Uani 1 1 d . . . . .
H9 H 0.7179 0.2878 0.1689 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6892(4) 0.33703(19) 0.0777(3) 0.0307(12) Uani 1 1 d . . . . .
C11 C 0.6163(4) 0.3688(2) 0.0782(4) 0.0441(15) Uani 1 1 d . . . . .
H11 H 0.6039 0.3913 0.0373 0.053 Uiso 1 1 calc R . . . .
C12 C 0.8005(4) 0.3374(2) -0.1269(3) 0.0406(14) Uani 1 1 d . . . . .
H12 H 0.7893 0.3502 -0.1786 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7425(4) 0.3478(2) -0.0655(4) 0.0448(15) Uani 1 1 d . . . . .
H13 H 0.6929 0.3676 -0.0759 0.054 Uiso 1 1 calc R . . . .
C14 C 0.7560(4) 0.32926(19) 0.0140(3) 0.0317(12) Uani 1 1 d . . . . .
C15 C 0.8337(4) 0.3013(2) 0.0243(3) 0.0366(13) Uani 1 1 d . . . . .
H15 H 0.8478 0.2889 0.0757 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8898(4) 0.2919(2) -0.0419(4) 0.0380(14) Uani 1 1 d . . . . .
H16 H 0.9405 0.2727 -0.0336 0.046 Uiso 1 1 calc R . . . .
C17 C 0.4253(8) 0.4890(4) 0.1864(7) 0.0863(12) Uani 1 1 d . . . . .
C18 C 0.4458(7) 0.6988(3) 0.2081(7) 0.0852(14) Uani 1 1 d . . . . .
C19 C 0.4357(5) 0.5454(2) 0.1885(4) 0.0516(18) Uani 1 1 d . . . . .
C20 C 0.4920(5) 0.5719(2) 0.1377(5) 0.0542(18) Uani 1 1 d . . . . .
H20 H 0.5277 0.5560 0.0995 0.065 Uiso 1 1 calc R . . . .
C21 C 0.4953(4) 0.6218(2) 0.1436(4) 0.0490(16) Uani 1 1 d . . . . .
H21 H 0.5324 0.6394 0.1087 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4435(4) 0.6455(2) 0.2014(4) 0.0410(14) Uani 1 1 d . . . . .
C23 C 0.3896(5) 0.6177(2) 0.2522(4) 0.0484(16) Uani 1 1 d . . . . .
H23 H 0.3562 0.6330 0.2928 0.058 Uiso 1 1 calc R . . . .
C24 C 0.3842(6) 0.5693(2) 0.2446(4) 0.0571(19) Uani 1 1 d . . . . .
H24 H 0.3450 0.5520 0.2779 0.069 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 O1 2.030(6) . ?
Zn1 N4 2.008(5) . ?
Zn1 N6 2.035(4) 8_655 ?
Zn1 N1 1.983(4) . ?
Zn2 O3 2.176(6) 3_645 ?
Zn2 O4 2.238(6) 3_645 ?
Zn2 N5 2.017(4) . ?
Zn2 N2 2.013(5) . ?
Zn2 N3 2.059(5) 8_756 ?
Zn2 C18 2.558(8) 3_645 ?
O1 C17 1.205(12) . ?
O2 C17 1.266(12) . ?
O3 Zn2 2.176(6) 3_655 ?
O3 C18 1.250(12) . ?
O4 Zn2 2.238(6) 3_655 ?
O4 C18 1.237(13) . ?
N4 N5 1.367(6) . ?
N4 C3 1.313(7) . ?
N5 C1 1.332(7) . ?
N6 Zn1 2.035(4) 8_656 ?
N6 C4 1.331(7) . ?
N6 C8 1.341(7) . ?
N1 N2 1.369(6) . ?
N1 C11 1.323(7) . ?
N2 C9 1.331(7) . ?
N3 Zn2 2.059(5) 8_755 ?
N3 C12 1.349(7) . ?
N3 C16 1.329(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.420(8) . ?
C2 C3 1.384(8) . ?
C2 C6 1.454(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(8) . ?
C6 C7 1.406(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.385(8) . ?
C10 C11 1.392(8) . ?
C10 C14 1.453(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.353(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(8) . ?
C14 C15 1.397(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(8) . ?
C16 H16 0.9300 . ?
C17 C19 1.564(11) . ?
C18 Zn2 2.558(8) 3_655 ?
C18 C22 1.475(10) . ?
C19 C20 1.386(11) . ?
C19 C24 1.362(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(9) . ?
C22 C23 1.384(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.341(10) . ?
C24 H24 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 N6 106.6(2) . 8_655 ?
N4 Zn1 O1 123.3(2) . . ?
N4 Zn1 N6 111.24(19) . 8_655 ?
N1 Zn1 O1 102.2(3) . . ?
N1 Zn1 N4 107.84(18) . . ?
N1 Zn1 N6 103.76(19) . 8_655 ?
O3 Zn2 O4 58.1(3) 3_645 3_645 ?
O3 Zn2 C18 29.2(3) 3_645 3_645 ?
O4 Zn2 C18 28.9(3) 3_645 3_645 ?
N5 Zn2 O3 92.5(2) . 3_645 ?
N5 Zn2 O4 141.5(2) . 3_645 ?
N5 Zn2 N3 105.34(19) . 8_756 ?
N5 Zn2 C18 118.4(3) . 3_645 ?
N2 Zn2 O3 146.8(2) . 3_645 ?
N2 Zn2 O4 91.3(2) . 3_645 ?
N2 Zn2 N5 107.42(18) . . ?
N2 Zn2 N3 104.04(19) . 8_756 ?
N2 Zn2 C18 119.3(3) . 3_645 ?
N3 Zn2 O3 95.6(2) 8_756 3_645 ?
N3 Zn2 O4 102.1(2) 8_756 3_645 ?
N3 Zn2 C18 100.1(3) 8_756 3_645 ?
C17 O1 Zn1 102.9(7) . . ?
C18 O3 Zn2 92.6(6) . 3_655 ?
C18 O4 Zn2 90.1(6) . 3_655 ?
N5 N4 Zn1 124.6(3) . . ?
C3 N4 Zn1 126.4(4) . . ?
C3 N4 N5 108.7(4) . . ?
N4 N5 Zn2 123.8(3) . . ?
C1 N5 Zn2 124.3(4) . . ?
C1 N5 N4 107.8(4) . . ?
C4 N6 Zn1 121.1(4) . 8_656 ?
C4 N6 C8 116.8(5) . . ?
C8 N6 Zn1 122.1(4) . 8_656 ?
N2 N1 Zn1 125.9(3) . . ?
C11 N1 Zn1 126.0(4) . . ?
C11 N1 N2 108.0(4) . . ?
N1 N2 Zn2 125.8(3) . . ?
C9 N2 Zn2 125.9(4) . . ?
C9 N2 N1 107.2(4) . . ?
C12 N3 Zn2 120.1(4) . 8_755 ?
C16 N3 Zn2 122.1(4) . 8_755 ?
C16 N3 C12 117.7(5) . . ?
N5 C1 H1 125.3 . . ?
N5 C1 C2 109.4(5) . . ?
C2 C1 H1 125.3 . . ?
C1 C2 C6 129.5(5) . . ?
C3 C2 C1 103.2(5) . . ?
C3 C2 C6 127.3(5) . . ?
N4 C3 C2 110.9(5) . . ?
N4 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
N6 C4 H4 118.2 . . ?
N6 C4 C5 123.6(5) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C2 119.6(5) . . ?
C5 C6 C7 117.1(5) . . ?
C7 C6 C2 123.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
N6 C8 C7 123.5(5) . . ?
N6 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N2 C9 H9 124.5 . . ?
N2 C9 C10 111.0(5) . . ?
C10 C9 H9 124.5 . . ?
C9 C10 C11 103.0(5) . . ?
C9 C10 C14 127.9(5) . . ?
C11 C10 C14 128.9(5) . . ?
N1 C11 C10 110.6(5) . . ?
N1 C11 H11 124.7 . . ?
C10 C11 H11 124.7 . . ?
N3 C12 H12 118.5 . . ?
N3 C12 C13 123.0(5) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C10 120.5(5) . . ?
C15 C14 C10 124.0(5) . . ?
C15 C14 C13 115.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
N3 C16 C15 122.7(5) . . ?
N3 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
O1 C17 O2 126.9(9) . . ?
O1 C17 C19 114.5(10) . . ?
O2 C17 C19 118.2(9) . . ?
O3 C18 Zn2 58.2(4) . 3_655 ?
O3 C18 C22 119.9(9) . . ?
O4 C18 Zn2 61.0(4) . 3_655 ?
O4 C18 O3 119.2(8) . . ?
O4 C18 C22 121.0(10) . . ?
C22 C18 Zn2 178.0(9) . 3_655 ?
C20 C19 C17 124.8(8) . . ?
C24 C19 C17 116.2(7) . . ?
C24 C19 C20 118.9(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C18 120.6(7) . . ?
C21 C22 C23 117.9(6) . . ?
C23 C22 C18 121.4(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(6) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(7) . . ?
C23 C24 H24 119.7 . . ?

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 O1 C17 O2 -8.8(13) . . . . ?
Zn1 O1 C17 C19 177.8(6) . . . . ?
Zn1 N4 N5 Zn2 27.4(6) . . . . ?
Zn1 N4 N5 C1 -174.5(4) . . . . ?
Zn1 N4 C3 C2 174.5(4) . . . . ?
Zn1 N6 C4 C5 174.9(5) 8_656 . . . ?
Zn1 N6 C8 C7 -175.1(5) 8_656 . . . ?
Zn1 N1 N2 Zn2 9.2(6) . . . . ?
Zn1 N1 N2 C9 177.8(4) . . . . ?
Zn1 N1 C11 C10 -176.9(4) . . . . ?
Zn2 O3 C18 O4 -0.1(9) 3_655 . . . ?
Zn2 O3 C18 C22 179.6(7) 3_655 . . . ?
Zn2 O4 C18 O3 0.1(9) 3_655 . . . ?
Zn2 O4 C18 C22 -179.6(8) 3_655 . . . ?
Zn2 N5 C1 C2 158.0(4) . . . . ?
Zn2 N2 C9 C10 166.4(4) . . . . ?
Zn2 N3 C12 C13 175.7(5) 8_755 . . . ?
Zn2 N3 C16 C15 -176.1(4) 8_755 . . . ?
O1 C17 C19 C20 26.0(13) . . . . ?
O1 C17 C19 C24 -154.6(8) . . . . ?
O2 C17 C19 C20 -148.0(9) . . . . ?
O2 C17 C19 C24 31.4(12) . . . . ?
O3 C18 C22 C21 -5.7(12) . . . . ?
O3 C18 C22 C23 174.5(7) . . . . ?
O4 C18 C22 C21 174.0(8) . . . . ?
O4 C18 C22 C23 -5.8(12) . . . . ?
N4 N5 C1 C2 0.1(6) . . . . ?
N5 N4 C3 C2 0.4(6) . . . . ?
N5 C1 C2 C3 0.2(6) . . . . ?
N5 C1 C2 C6 -177.7(5) . . . . ?
N6 C4 C5 C6 0.2(10) . . . . ?
N1 N2 C9 C10 -2.2(6) . . . . ?
N2 N1 C11 C10 -1.2(7) . . . . ?
N2 C9 C10 C11 1.4(7) . . . . ?
N2 C9 C10 C14 -174.1(5) . . . . ?
N3 C12 C13 C14 -0.2(10) . . . . ?
C1 C2 C3 N4 -0.4(6) . . . . ?
C1 C2 C6 C5 156.6(6) . . . . ?
C1 C2 C6 C7 -24.2(9) . . . . ?
C2 C6 C7 C8 178.1(5) . . . . ?
C3 N4 N5 Zn2 -158.4(4) . . . . ?
C3 N4 N5 C1 -0.3(6) . . . . ?
C3 C2 C6 C5 -20.7(9) . . . . ?
C3 C2 C6 C7 158.5(6) . . . . ?
C4 N6 C8 C7 2.3(9) . . . . ?
C4 C5 C6 C2 -178.3(6) . . . . ?
C4 C5 C6 C7 2.4(9) . . . . ?
C5 C6 C7 C8 -2.6(8) . . . . ?
C6 C2 C3 N4 177.5(5) . . . . ?
C6 C7 C8 N6 0.3(9) . . . . ?
C8 N6 C4 C5 -2.6(9) . . . . ?
C9 C10 C11 N1 -0.1(7) . . . . ?
C9 C10 C14 C13 161.1(6) . . . . ?
C9 C10 C14 C15 -14.9(9) . . . . ?
C10 C14 C15 C16 173.9(6) . . . . ?
C11 N1 N2 Zn2 -166.6(4) . . . . ?
C11 N1 N2 C9 2.0(6) . . . . ?
C11 C10 C14 C13 -13.2(10) . . . . ?
C11 C10 C14 C15 170.7(6) . . . . ?
C12 N3 C16 C15 0.6(9) . . . . ?
C12 C13 C14 C10 -174.4(6) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C13 C14 C15 C16 -2.4(8) . . . . ?
C14 C10 C11 N1 175.3(6) . . . . ?
C14 C15 C16 N3 1.1(9) . . . . ?
C16 N3 C12 C13 -1.1(9) . . . . ?
C17 C19 C20 C21 179.0(7) . . . . ?
C17 C19 C24 C23 178.7(7) . . . . ?
C18 C22 C23 C24 177.3(7) . . . . ?
C19 C20 C21 C22 1.1(11) . . . . ?
C20 C19 C24 C23 -1.8(11) . . . . ?
C20 C21 C22 C18 -179.6(7) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C21 C22 C23 C24 -2.6(10) . . . . ?
C22 C23 C24 C19 3.4(11) . . . . ?
C24 C19 C20 C21 -0.4(11) . . . . ?


_ins_header                      
;
TITL abs in Pccn 
REM Pccn (#56, found as Pbnb in a-cb setting)
CELL 1.54184  14.843648  27.574693  16.324617  90.0000  90.0000  90.0000
ZERR    4.00   0.000504   0.000769   0.000490   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y,-z+1/2 
SFAC C H N O Zn
UNIT 60.00 40.00 12.00 16.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.082 -0.052 0.425 2544 706 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1869231'
loop_
_audit_author_name
_audit_author_address
'Mo zongwen'
;Sun Yat-Sen University
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H8 N3 O2 Zn'
_chemical_formula_sum            'C12 H8 N3 O2 Zn'
_chemical_formula_weight         291.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H32 N12 O8 Zn4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.2067(5)
_cell_length_b                   11.2671(6)
_cell_length_c                   11.6106(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.136(4)
_cell_angle_gamma                90
_cell_volume                     1421.65(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.2580
_cell_measurement_theta_min      4.8880
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.1
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8256
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.057
_diffrn_reflns_theta_min         4.917
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -122.00   56.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000    0.0000 -180.0000 178

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   72.0000  108.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00  -18.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000  -72.0000   36.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00   58.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000    0.0000  -36.0000 127

#__ type_ start__ end____ width___ exp.time_
  5 omega  -78.00  -18.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000  -72.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  -80.00  -20.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000  -72.0000  108.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega -200.00  -20.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000    0.0000 -108.0000 180

#__ type_ start__ end____ width___ exp.time_
  8 omega  -98.00  -20.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000   72.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega  -87.00  -20.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000   72.0000  108.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega -200.00 -139.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000  -72.0000 -108.0000 61

#__ type_ start__ end____ width___ exp.time_
 11 omega -196.00 -121.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000  -72.0000  108.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega -200.00  -68.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000    0.0000  108.0000 132
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1215605000
_diffrn_orient_matrix_UB_12      -0.0416667000
_diffrn_orient_matrix_UB_13      -0.0836607000
_diffrn_orient_matrix_UB_21      -0.0117918000
_diffrn_orient_matrix_UB_22      0.1199605000
_diffrn_orient_matrix_UB_23      -0.0654553000
_diffrn_orient_matrix_UB_31      0.0719287000
_diffrn_orient_matrix_UB_32      -0.0507216000
_diffrn_orient_matrix_UB_33      -0.0862595000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1760
_reflns_number_total             2384
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.386
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.031
_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)+(0.0754P)²+0.3782P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C11(H11), C12(H12), C4(H4), C8(H8), C7(H7), C5(H5)
;
_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
Zn01 Zn 0.34809(4) 0.45058(5) 0.92039(4) 0.0560(2) Uani 1 1 d . . . . .
O1 O 0.2533(3) 0.4518(3) 0.7595(3) 0.0793(9) Uani 1 1 d . . . . .
N1 N 0.5080(3) 0.3973(3) 0.8945(3) 0.0599(8) Uani 1 1 d . . . . .
N3 N 0.7816(3) 0.1671(4) 0.5235(3) 0.0673(10) Uani 1 1 d . . . . .
O2 O 0.1066(3) 0.5421(3) 0.8229(2) 0.0880(11) Uani 1 1 d . . . . .
N2 N 0.6232(3) 0.4149(3) 0.9652(3) 0.0630(9) Uani 1 1 d . . . . .
C2 C 0.6440(4) 0.3269(4) 0.7988(3) 0.0612(10) Uani 1 1 d . . . . .
C1 C 0.5209(4) 0.3436(4) 0.7958(3) 0.0654(11) Uani 1 1 d . . . . .
H1 H 0.4559 0.3204 0.7335 0.079 Uiso 1 1 calc R . . . .
C6 C 0.6926(4) 0.2727(4) 0.7051(3) 0.0629(10) Uani 1 1 d . . . . .
C10 C 0.0711(4) 0.4997(4) 0.6165(3) 0.0622(10) Uani 1 1 d . . . . .
C3 C 0.7039(4) 0.3720(4) 0.9073(4) 0.0701(12) Uani 1 1 d . . . . .
H3 H 0.7889 0.3728 0.9368 0.084 Uiso 1 1 calc R . . . .
C11 C 0.1171(4) 0.4530(4) 0.5255(4) 0.0728(13) Uani 1 1 d . . . . .
H11 H 0.1961 0.4212 0.5425 0.087 Uiso 1 1 calc R . . . .
C12 C -0.0466(4) 0.5467(4) 0.5896(4) 0.0699(12) Uani 1 1 d . . . . .
H12 H -0.0784 0.5782 0.6499 0.084 Uiso 1 1 calc R . . . .
C9 C 0.1465(4) 0.4997(5) 0.7429(4) 0.0686(11) Uani 1 1 d . . . . .
C4 C 0.6637(4) 0.1572(6) 0.5287(4) 0.0886(16) Uani 1 1 d . . . . .
H4 H 0.6101 0.1144 0.4693 0.106 Uiso 1 1 calc R . . . .
C8 C 0.8536(4) 0.2312(5) 0.6084(4) 0.0839(15) Uani 1 1 d . . . . .
H8 H 0.9356 0.2404 0.6068 0.101 Uiso 1 1 calc R . . . .
C7 C 0.8137(4) 0.2848(5) 0.6987(4) 0.0862(16) Uani 1 1 d . . . . .
H7 H 0.8683 0.3293 0.7557 0.103 Uiso 1 1 calc R . . . .
C5 C 0.6185(4) 0.2064(5) 0.6162(4) 0.0869(15) Uani 1 1 d . . . . .
H5 H 0.5363 0.1951 0.6160 0.104 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
Zn01 O1 1.911(3) . ?
Zn01 N1 1.981(3) . ?
Zn01 N3 2.045(3) 4_566 ?
Zn01 N2 1.989(3) 3_667 ?
O1 C9 1.283(6) . ?
N1 N2 1.365(4) . ?
N1 C1 1.334(5) . ?
N3 Zn01 2.045(3) 4_665 ?
N3 C4 1.342(5) . ?
N3 C8 1.325(6) . ?
O2 C9 1.222(5) . ?
N2 Zn01 1.989(3) 3_667 ?
N2 C3 1.341(5) . ?
C2 C1 1.385(5) . ?
C2 C6 1.464(5) . ?
C2 C3 1.373(5) . ?
C1 H1 0.9300 . ?
C6 C7 1.383(6) . ?
C6 C5 1.376(6) . ?
C10 C11 1.388(6) . ?
C10 C12 1.384(6) . ?
C10 C9 1.504(5) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) 3_566 ?
C12 C11 1.377(5) 3_566 ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.359(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.377(6) . ?
C7 H7 0.9300 . ?
C5 H5 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 Zn01 N1 99.28(13) . . ?
O1 Zn01 N3 112.46(15) . 4_566 ?
O1 Zn01 N2 127.46(15) . 3_667 ?
N1 Zn01 N3 111.39(15) . 4_566 ?
N1 Zn01 N2 109.12(13) . 3_667 ?
N2 Zn01 N3 97.22(15) 3_667 4_566 ?
C9 O1 Zn01 115.1(3) . . ?
N2 N1 Zn01 128.5(3) . . ?
C1 N1 Zn01 124.0(3) . . ?
C1 N1 N2 107.3(3) . . ?
C4 N3 Zn01 118.4(3) . 4_665 ?
C8 N3 Zn01 123.1(3) . 4_665 ?
C8 N3 C4 116.0(4) . . ?
N1 N2 Zn01 119.2(3) . 3_667 ?
C3 N2 Zn01 126.2(3) . 3_667 ?
C3 N2 N1 107.5(3) . . ?
C1 C2 C6 126.0(4) . . ?
C3 C2 C1 103.5(3) . . ?
C3 C2 C6 130.5(4) . . ?
N1 C1 C2 110.9(4) . . ?
N1 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
C7 C6 C2 123.1(4) . . ?
C5 C6 C2 121.2(4) . . ?
C5 C6 C7 115.7(4) . . ?
C11 C10 C9 121.2(4) . . ?
C12 C10 C11 119.0(4) . . ?
C12 C10 C9 119.8(4) . . ?
N2 C3 C2 110.8(4) . . ?
N2 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) 3_566 . ?
C12 C11 H11 119.8 3_566 . ?
C10 C12 H12 119.7 . . ?
C11 C12 C10 120.6(4) 3_566 . ?
C11 C12 H12 119.7 3_566 . ?
O1 C9 C10 115.3(4) . . ?
O2 C9 O1 123.5(4) . . ?
O2 C9 C10 121.2(4) . . ?
N3 C4 H4 118.3 . . ?
N3 C4 C5 123.4(4) . . ?
C5 C4 H4 118.3 . . ?
N3 C8 H8 118.2 . . ?
N3 C8 C7 123.7(4) . . ?
C7 C8 H8 118.2 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?

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
Zn01 O1 C9 O2 0.0(7) . . . . ?
Zn01 O1 C9 C10 -179.4(3) . . . . ?
Zn01 N1 N2 Zn01 -22.6(5) . . . 3_667 ?
Zn01 N1 N2 C3 -174.8(3) . . . . ?
Zn01 N1 C1 C2 174.4(3) . . . . ?
Zn01 N3 C4 C5 161.3(5) 4_665 . . . ?
Zn01 N3 C8 C7 -161.4(4) 4_665 . . . ?
Zn01 N2 C3 C2 -149.3(3) 3_667 . . . ?
N1 N2 C3 C2 0.4(5) . . . . ?
N3 C4 C5 C6 1.3(9) . . . . ?
N3 C8 C7 C6 0.5(9) . . . . ?
N2 N1 C1 C2 -1.1(5) . . . . ?
C2 C6 C7 C8 179.8(5) . . . . ?
C2 C6 C5 C4 179.4(5) . . . . ?
C1 N1 N2 Zn01 152.6(3) . . . 3_667 ?
C1 N1 N2 C3 0.4(5) . . . . ?
C1 C2 C6 C7 163.1(5) . . . . ?
C1 C2 C6 C5 -16.3(8) . . . . ?
C1 C2 C3 N2 -1.0(6) . . . . ?
C6 C2 C1 N1 -178.9(4) . . . . ?
C6 C2 C3 N2 179.2(5) . . . . ?
C3 C2 C1 N1 1.3(5) . . . . ?
C3 C2 C6 C7 -17.1(8) . . . . ?
C3 C2 C6 C5 163.5(5) . . . . ?
C11 C10 C12 C11 0.0(8) . . . 3_566 ?
C11 C10 C9 O1 -1.4(7) . . . . ?
C11 C10 C9 O2 179.2(5) . . . . ?
C12 C10 C11 C12 0.0(8) . . . 3_566 ?
C12 C10 C9 O1 178.4(5) . . . . ?
C12 C10 C9 O2 -1.0(8) . . . . ?
C9 C10 C11 C12 179.8(5) . . . 3_566 ?
C9 C10 C12 C11 -179.8(5) . . . 3_566 ?
C4 N3 C8 C7 0.7(8) . . . . ?
C8 N3 C4 C5 -1.6(9) . . . . ?
C7 C6 C5 C4 -0.1(8) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?


_ins_header                      
;
TITL abs1 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  11.206705  11.267116  11.610639  90.0000 104.1360  90.0000
ZERR    4.00   0.000461   0.000613   0.000462   0.0000   0.0041   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Zn
UNIT 192.00 128.00 48.00 32.00 16.00
TREF
HKLF 4
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_1
_database_code_depnum_ccdc_archive 'CCDC 1883610'
loop_
_audit_author_name
_audit_author_address
'Jie-Peng Zhang'
;School of Chemistry, Sun Yat-Sen University, Guangzhou
China
;
_audit_update_record             
;
2018-12-07 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C48 H32 N12 O8 Zn4)'
_chemical_formula_sum            'C24 H16 N6 O4 Zn2'
_chemical_formula_weight         583.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.5403(3)
_cell_length_b                   14.7298(3)
_cell_length_c                   16.5400(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.2418(18)
_cell_angle_gamma                90
_cell_volume                     3298.81(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9930
_cell_measurement_theta_min      4.3840
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12526
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.410
_diffrn_reflns_theta_min         4.435
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  58.00   1.00   30.00    --  -32.00   0.00-108.00  180
  2  ω    -47.00  14.00   1.00   30.00    --  -32.00  72.00-180.00   61
  3  ω   -122.00  58.00   1.00   30.00    --  -32.00   0.00 108.00  180
  4  ω   -200.00 -20.00   1.00   80.00    -- -110.00   0.00 -36.00  180
  5  ω    -97.00 -20.00   1.00   80.00    -- -110.00  72.00-108.00   77
  6  ω   -200.00-139.00   1.00   80.00    -- -110.00 -72.00  36.00   61
  7  ω   -115.00 -22.00   1.00   80.00    -- -110.00  72.00  36.00   93
  8  ω    -80.00 -20.00   1.00   80.00    -- -110.00  72.00-180.00   60
  9  ω    -80.00 -20.00   1.00   80.00    -- -110.00  72.00 108.00   60
 10  ω   -200.00-139.00   1.00   80.00    -- -110.00 -72.00 108.00   61
 11  ω   -187.00 -52.00   1.00   80.00    -- -110.00   0.00-180.00  135
 12  ω   -125.00 -32.00   1.00   80.00    -- -110.00  72.00 -36.00   93
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0275590000
_diffrn_orient_matrix_UB_12      -0.0852030000
_diffrn_orient_matrix_UB_13      0.0491209000
_diffrn_orient_matrix_UB_21      -0.1091371000
_diffrn_orient_matrix_UB_22      -0.0294719000
_diffrn_orient_matrix_UB_23      0.0000890000
_diffrn_orient_matrix_UB_31      0.0164688000
_diffrn_orient_matrix_UB_32      -0.0530138000
_diffrn_orient_matrix_UB_33      -0.0791502000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3138
_reflns_number_total             3383
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 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         0.393
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.113
_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)+(0.0641P)²+5.3577P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2AA \\sim C3AA \\sim C2 \\sim C1: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
3. Others
 Sof(C3AA)=Sof(H3AA)=Sof(C2AA)=Sof(H2AA)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C0AA(H0AA), C11(H11), C12(H12), C1(H1), C2(H2),
 C3AA(H3AA), C2AA(H2AA)
;
_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 0.64561(2) 0.29447(2) 0.44379(2) 0.02459(13) Uani 1 1 d . . . . .
O1 O 0.51309(13) 0.23953(13) 0.44812(11) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.47503(14) 0.38363(13) 0.46765(12) 0.0438(4) Uani 1 1 d . . . . .
N1 N 0.69323(13) 0.34812(13) 0.54640(10) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.77070(16) 0.31145(14) 0.58868(11) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.66645(16) 0.61704(14) 0.85167(11) 0.0330(4) Uani 1 1 d . . . . .
C3 C 0.65619(17) 0.41728(15) 0.58889(13) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.6021 0.4542 0.5726 0.034 Uiso 1 1 calc R . . . .
C9 C 0.45119(19) 0.30380(16) 0.46535(15) 0.0332(5) Uani 1 1 d . . . . .
C10 C 0.34714(19) 0.27479(18) 0.48263(15) 0.0341(5) Uani 1 1 d . . . . .
C1AA C 0.70931(19) 0.42677(16) 0.66088(13) 0.0323(5) Uani 1 1 d . . . . .
C6 C 0.6944(2) 0.49241(16) 0.72609(14) 0.0343(5) Uani 1 1 d . . . . .
C5 C 0.6355(2) 0.56732(19) 0.71690(15) 0.0425(6) Uani 1 1 d . . . . .
H5 H 0.6023 0.5778 0.6671 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6245(2) 0.62780(19) 0.78016(15) 0.0424(6) Uani 1 1 d . . . . .
H4 H 0.5845 0.6800 0.7717 0.051 Uiso 1 1 calc R . . . .
C0AA C 0.7801(2) 0.35854(18) 0.65701(15) 0.0410(6) Uani 1 1 d . . . . .
H0AA H 0.8285 0.3471 0.6975 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2753(2) 0.3399(2) 0.4949(2) 0.0555(8) Uani 1 1 d . . . . .
H11 H 0.2923 0.4023 0.4911 0.067 Uiso 1 1 calc R . . . .
C12 C 0.3205(2) 0.1844(2) 0.4874(2) 0.0543(8) Uani 1 1 d . . . . .
H12 H 0.3687 0.1386 0.4784 0.065 Uiso 1 1 calc R . . . .
C1 C 0.7335(3) 0.5479(2) 0.85919(19) 0.0457(9) Uani 0.858(6) 1 d . U P A 1
H1 H 0.7706 0.5428 0.9079 0.055 Uiso 0.858(6) 1 calc R . P A 1
C2 C 0.7490(3) 0.4853(2) 0.7984(2) 0.0486(10) Uani 0.858(6) 1 d . U P A 1
H2 H 0.7960 0.4380 0.8053 0.058 Uiso 0.858(6) 1 calc R . P A 1
C3AA C 0.685(2) 0.4651(14) 0.8064(11) 0.042(3) Uani 0.142(6) 1 d . U P A 2
H3AA H 0.6899 0.4025 0.8194 0.050 Uiso 0.142(6) 1 calc R . P A 2
C2AA C 0.6680(19) 0.5289(14) 0.8692(11) 0.041(3) Uani 0.142(6) 1 d . U P A 2
H2AA H 0.6580 0.5089 0.9232 0.049 Uiso 0.142(6) 1 calc R . 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 O1 1.9700(18) . ?
Zn1 N1 1.9777(18) . ?
Zn1 N2 2.003(2) 7_656 ?
Zn1 N3 2.0257(19) 6_565 ?
O1 C9 1.297(3) . ?
O2 C9 1.220(3) . ?
N1 N2 1.369(3) . ?
N1 C3 1.337(3) . ?
N2 Zn1 2.003(2) 7_656 ?
N2 C0AA 1.332(3) . ?
N3 Zn1 2.0257(19) 6_566 ?
N3 C4 1.319(3) . ?
N3 C1 1.370(4) . ?
N3 C2AA 1.33(2) . ?
C3 H3 0.9500 . ?
C3 C1AA 1.395(3) . ?
C9 C10 1.501(4) . ?
C10 C11 1.381(4) . ?
C10 C12 1.382(4) . ?
C1AA C6 1.463(3) . ?
C1AA C0AA 1.391(3) . ?
C6 C5 1.369(3) . ?
C6 C2 1.408(4) . ?
C6 C3AA 1.39(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C0AA H0AA 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) 7_556 ?
C12 C11 1.379(4) 7_556 ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C2 H2 0.9500 . ?
C3AA H3AA 0.9500 . ?
C3AA C2AA 1.42(3) . ?
C2AA H2AA 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
O1 Zn1 N1 115.25(8) . . ?
O1 Zn1 N2 101.90(8) . 7_656 ?
O1 Zn1 N3 114.92(8) . 6_565 ?
N1 Zn1 N2 111.01(8) . 7_656 ?
N1 Zn1 N3 110.03(8) . 6_565 ?
N2 Zn1 N3 102.64(8) 7_656 6_565 ?
C9 O1 Zn1 107.32(16) . . ?
N2 N1 Zn1 121.80(14) . . ?
C3 N1 Zn1 129.36(15) . . ?
C3 N1 N2 108.69(17) . . ?
N1 N2 Zn1 127.11(14) . 7_656 ?
C0AA N2 Zn1 125.51(17) . 7_656 ?
C0AA N2 N1 107.37(19) . . ?
C4 N3 Zn1 122.42(17) . 6_566 ?
C4 N3 C1 117.0(2) . . ?
C4 N3 C2AA 108.6(8) . . ?
C1 N3 Zn1 120.30(17) . 6_566 ?
C2AA N3 Zn1 117.8(8) . 6_566 ?
N1 C3 H3 125.3 . . ?
N1 C3 C1AA 109.4(2) . . ?
C1AA C3 H3 125.3 . . ?
O1 C9 C10 116.2(2) . . ?
O2 C9 O1 122.6(2) . . ?
O2 C9 C10 121.1(2) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 C12 118.5(3) . . ?
C12 C10 C9 122.0(2) . . ?
C3 C1AA C6 128.5(2) . . ?
C0AA C1AA C3 104.0(2) . . ?
C0AA C1AA C6 127.5(2) . . ?
C5 C6 C1AA 122.2(2) . . ?
C5 C6 C2 117.2(2) . . ?
C5 C6 C3AA 106.4(8) . . ?
C2 C6 C1AA 120.2(2) . . ?
C3AA C6 C1AA 121.7(8) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
N3 C4 C5 123.6(2) . . ?
N3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
N2 C0AA C1AA 110.6(2) . . ?
N2 C0AA H0AA 124.7 . . ?
C1AA C0AA H0AA 124.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) 7_556 . ?
C12 C11 H11 119.5 7_556 . ?
C10 C12 H12 119.8 . . ?
C11 C12 C10 120.5(3) 7_556 . ?
C11 C12 H12 119.8 7_556 . ?
N3 C1 H1 118.9 . . ?
N3 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C6 C2 H2 120.4 . . ?
C1 C2 C6 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C6 C3AA H3AA 119.3 . . ?
C6 C3AA C2AA 121.4(16) . . ?
C2AA C3AA H3AA 119.3 . . ?
N3 C2AA C3AA 119.3(16) . . ?
N3 C2AA H2AA 120.4 . . ?
C3AA C2AA H2AA 120.4 . . ?

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 O1 C9 O2 7.9(3) . . . . ?
Zn1 O1 C9 C10 -172.10(17) . . . . ?
Zn1 N1 N2 Zn1 3.5(3) . . . 7_656 ?
Zn1 N1 N2 C0AA -175.68(18) . . . . ?
Zn1 N1 C3 C1AA 175.15(16) . . . . ?
Zn1 N2 C0AA C1AA -179.17(18) 7_656 . . . ?
Zn1 N3 C4 C5 -178.4(2) 6_566 . . . ?
Zn1 N3 C1 C2 179.0(3) 6_566 . . . ?
Zn1 N3 C2AA C3AA -178.4(16) 6_566 . . . ?
O1 C9 C10 C11 -174.7(3) . . . . ?
O1 C9 C10 C12 5.8(4) . . . . ?
O2 C9 C10 C11 5.3(4) . . . . ?
O2 C9 C10 C12 -174.2(3) . . . . ?
N1 N2 C0AA C1AA 0.0(3) . . . . ?
N1 C3 C1AA C6 -179.3(2) . . . . ?
N1 C3 C1AA C0AA 0.3(3) . . . . ?
N2 N1 C3 C1AA -0.3(3) . . . . ?
N3 C1 C2 C6 0.0(6) . . . . ?
C3 N1 N2 Zn1 179.34(16) . . . 7_656 ?
C3 N1 N2 C0AA 0.2(3) . . . . ?
C3 C1AA C6 C5 -13.6(4) . . . . ?
C3 C1AA C6 C2 173.1(3) . . . . ?
C3 C1AA C6 C3AA 127.8(13) . . . . ?
C3 C1AA C0AA N2 -0.2(3) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . 7_556 ?
C9 C10 C12 C11 178.6(3) . . . 7_556 ?
C1AA C6 C5 C4 -179.4(3) . . . . ?
C1AA C6 C2 C1 -179.9(3) . . . . ?
C1AA C6 C3AA C2AA -178.5(16) . . . . ?
C6 C1AA C0AA N2 179.4(2) . . . . ?
C6 C5 C4 N3 -1.5(5) . . . . ?
C6 C3AA C2AA N3 -4(3) . . . . ?
C5 C6 C2 C1 6.5(6) . . . . ?
C5 C6 C3AA C2AA -32(2) . . . . ?
C4 N3 C1 C2 -7.3(6) . . . . ?
C4 N3 C2AA C3AA 37(2) . . . . ?
C0AA C1AA C6 C5 166.9(3) . . . . ?
C0AA C1AA C6 C2 -6.3(5) . . . . ?
C0AA C1AA C6 C3AA -51.7(14) . . . . ?
C11 C10 C12 C11 -0.8(6) . . . 7_556 ?
C12 C10 C11 C12 0.9(6) . . . 7_556 ?
C1 N3 C4 C5 8.1(5) . . . . ?
C1 N3 C2AA C3AA -73(2) . . . . ?
C2 C6 C5 C4 -6.0(5) . . . . ?
C2 C6 C3AA C2AA 81(2) . . . . ?
C3AA C6 C5 C4 34.2(12) . . . . ?
C3AA C6 C2 C1 -75.7(13) . . . . ?
C2AA N3 C4 C5 -35.6(12) . . . . ?
C2AA N3 C1 C2 80.4(12) . . . . ?


_ins_header                      
;
TITL abs in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.540292  14.729784  16.540038  90.0000  90.2418  90.0000
ZERR    4.00   0.000298   0.000320   0.000311   0.0000   0.0018   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H N O Zn
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.155
_oxdiff_exptl_absorpt_empirical_full_min 0.675

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.244 574 159 ' '
2 0.500 0.000 0.676 574 159 ' '
_platon_squeeze_details          
;
;
