# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1920195'
loop_
_audit_author_name
_audit_author_address
'ye yu'
;Jilin University
China
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H8 N2 O4 Zn'
_chemical_formula_weight         453.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   10.056(2)
_cell_length_b                   21.013(5)
_cell_length_c                   30.488(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.053(7)
_cell_angle_gamma                90
_cell_volume                     6394(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    205(2)
_cell_measurement_reflns_used    5714
_cell_measurement_theta_min      0.6051
_cell_measurement_theta_max      0.7452

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      205(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15229
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5714
_reflns_number_gt                3605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1709P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5714
_refine_ls_number_parameters     317
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2488
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.62258(7) 0.21423(3) 0.49562(2) 0.0293(3) Uani 1 1 d . . . . .
O1 O 0.7539(5) 0.1619(2) 0.53751(17) 0.0529(13) Uani 1 1 d . . . . .
O2 O 0.5997(5) 0.2712(2) 0.54806(16) 0.0498(13) Uani 1 1 d . . . . .
O3 O 0.5525(5) 0.2833(2) 0.45223(16) 0.0499(13) Uani 1 1 d . . . . .
O4 O 0.7086(5) 0.1735(2) 0.44592(17) 0.0562(14) Uani 1 1 d . . . . .
N1 N 0.5000 0.5506(4) 0.7500 0.0430(19) Uani 1 2 d S T P . .
N2 N 0.5000 0.4198(4) 0.7500 0.047(2) Uani 1 2 d S T P . .
N3 N 0.4576(5) 0.1582(2) 0.49610(19) 0.0423(14) Uani 1 1 d . . . . .
C1 C 0.6799(8) 0.3118(3) 0.5666(2) 0.0448(17) Uani 1 1 d . . . . .
C2 C 0.6406(7) 0.3460(3) 0.6059(2) 0.0394(16) Uani 1 1 d . . . . .
C3 C 0.5349(9) 0.3266(4) 0.6266(2) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.4876 0.2899 0.6164 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4955(8) 0.3588(3) 0.6618(2) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.4250 0.3430 0.6762 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5597(8) 0.4149(3) 0.6761(2) 0.0439(17) Uani 1 1 d . . . . .
C6 C 0.5183(7) 0.4518(3) 0.7134(2) 0.0407(16) Uani 1 1 d . . . . .
C7 C 0.5043(7) 0.5179(3) 0.7123(2) 0.0421(17) Uani 1 1 d . . . . .
C8 C 0.6653(8) 0.4357(3) 0.6552(2) 0.0521(19) Uani 1 1 d . . . . .
H8 H 0.7091 0.4739 0.6643 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7083(8) 0.4010(4) 0.6206(2) 0.0530(19) Uani 1 1 d . . . . .
H9 H 0.7827 0.4148 0.6073 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3940(8) 0.5342(3) 0.6360(2) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.3568 0.4933 0.6374 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5366(8) 0.6153(4) 0.6679(2) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.5945 0.6317 0.6918 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6308(8) 0.3267(3) 0.4433(2) 0.0462(18) Uani 1 1 d . . . . .
C13 C 0.5833(7) 0.3698(3) 0.4041(2) 0.0435(17) Uani 1 1 d . . . . .
C14 C 0.4935(8) 0.3488(4) 0.3700(2) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.4514 0.3092 0.3723 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6410(8) 0.4288(3) 0.4008(2) 0.0517(19) Uani 1 1 d . . . . .
H15 H 0.7043 0.4437 0.4238 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2291(15) 0.1325(9) 0.4742(8) 0.077(4) Uani 0.5 1 d . U P . .
C17 C 0.2302(6) 0.0807(3) 0.4994(2) 0.0402(15) Uani 1 1 d . U . . .
C18 C 0.1130(6) 0.0391(3) 0.4998(2) 0.0390(16) Uani 1 1 d . . . . .
C19 C 0.4824(7) 0.5558(3) 0.6708(2) 0.0409(16) Uani 1 1 d . . . . .
C20 C 0.3497(15) 0.1663(9) 0.4702(8) 0.082(5) Uani 0.5 1 d . U P . .
C21 C 0.3480(15) 0.1782(8) 0.5119(9) 0.079(4) Uani 0.5 1 d . U P . .
C22 C 0.2323(16) 0.1416(8) 0.5137(8) 0.074(4) Uani 0.5 1 d . U P . .
C23 C 0.3493(14) 0.0577(8) 0.4881(8) 0.071(4) Uani 0.5 1 d . U P . .
C24 C 0.4580(15) 0.0976(8) 0.4854(7) 0.067(4) Uani 0.5 1 d . U P . .
C25 C 0.4593(15) 0.1068(9) 0.5245(7) 0.074(4) Uani 0.5 1 d . U P . .
C26 C 0.3475(16) 0.0704(9) 0.5289(7) 0.073(4) Uani 0.5 1 d . U P . .
C27 C -0.0164(7) 0.0631(4) 0.4881(3) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.1274(7) -0.0254(4) 0.5125(3) 0.065(2) Uani 1 1 d . . . . .


_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 2.025(5) . ?
Zn1 O3 2.031(5) . ?
Zn1 O2 2.033(5) . ?
Zn1 N3 2.036(5) . ?
Zn1 O1 2.042(5) . ?
Zn1 Zn1 2.9548(14) 7_656 ?
O1 C12 1.256(9) 7_656 ?
O2 C1 1.260(9) . ?
O3 C12 1.257(8) . ?
O4 C1 1.265(9) 7_656 ?
N1 C7 1.343(8) . ?
N1 C7 1.343(8) 2_656 ?
N2 C6 1.334(7) 2_656 ?
N2 C6 1.334(7) . ?
N3 C20 1.273(17) . ?
N3 C24 1.314(16) . ?
N3 C21 1.324(18) . ?
N3 C25 1.382(18) . ?
C1 O4 1.265(8) 7_656 ?
C1 C2 1.491(9) . ?
C2 C3 1.363(10) . ?
C2 C9 1.388(10) . ?
C3 C4 1.368(9) . ?
C4 C5 1.388(10) . ?
C5 C8 1.377(10) . ?
C5 C6 1.478(9) . ?
C6 C7 1.396(9) . ?
C7 C19 1.490(9) . ?
C8 C9 1.394(9) . ?
C10 C19 1.375(10) . ?
C10 C15 1.376(9) 5_666 ?
C11 C19 1.371(10) . ?
C11 C14 1.383(9) 5_666 ?
C12 O1 1.256(9) 7_656 ?
C12 C13 1.528(9) . ?
C13 C14 1.364(10) . ?
C13 C15 1.377(10) . ?
C14 C11 1.383(9) 5_666 ?
C15 C10 1.376(9) 5_666 ?
C16 C22 1.22(2) . ?
C16 C17 1.331(17) . ?
C16 C20 1.424(18) . ?
C16 C21 1.83(3) . ?
C16 C23 2.00(3) . ?
C17 C22 1.352(18) . ?
C17 C23 1.374(17) . ?
C17 C26 1.410(18) . ?
C17 C18 1.469(8) . ?
C18 C27 1.400(9) . ?
C18 C28 1.412(10) . ?
C20 C21 1.30(3) . ?
C20 C24 1.83(3) . ?
C20 C22 1.95(3) . ?
C21 C22 1.40(2) . ?
C21 C25 1.88(3) . ?
C22 C26 1.91(3) . ?
C23 C26 1.27(2) . ?
C23 C24 1.390(19) . ?
C23 C25 1.79(2) . ?
C24 C25 1.21(2) . ?
C24 C26 1.92(3) . ?
C25 C26 1.38(2) . ?
C27 C28 1.367(9) 5_556 ?
C28 C27 1.367(9) 5_556 ?

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 O3 87.7(2) . . ?
O4 Zn1 O2 159.6(2) . . ?
O3 Zn1 O2 91.6(2) . . ?
O4 Zn1 N3 100.6(2) . . ?
O3 Zn1 N3 101.5(2) . . ?
O2 Zn1 N3 99.4(2) . . ?
O4 Zn1 O1 86.4(2) . . ?
O3 Zn1 O1 159.8(2) . . ?
O2 Zn1 O1 87.3(2) . . ?
N3 Zn1 O1 98.6(2) . . ?
O4 Zn1 Zn1 80.62(16) . 7_656 ?
O3 Zn1 Zn1 85.58(15) . 7_656 ?
O2 Zn1 Zn1 79.05(15) . 7_656 ?
N3 Zn1 Zn1 172.78(17) . 7_656 ?
O1 Zn1 Zn1 74.35(15) . 7_656 ?
C12 O1 Zn1 132.7(5) 7_656 . ?
C1 O2 Zn1 128.6(5) . . ?
C12 O3 Zn1 118.9(5) . . ?
C1 O4 Zn1 126.7(5) 7_656 . ?
C7 N1 C7 118.5(8) . 2_656 ?
C6 N2 C6 119.5(8) 2_656 . ?
C20 N3 C24 90.2(13) . . ?
C20 N3 C21 60.0(13) . . ?
C24 N3 C21 115.2(10) . . ?
C20 N3 C25 115.9(10) . . ?
C24 N3 C25 53.0(11) . . ?
C21 N3 C25 88.2(13) . . ?
C20 N3 Zn1 123.4(8) . . ?
C24 N3 Zn1 122.1(7) . . ?
C21 N3 Zn1 122.3(7) . . ?
C25 N3 Zn1 120.6(7) . . ?
O2 C1 O4 124.9(7) . 7_656 ?
O2 C1 C2 117.9(7) . . ?
O4 C1 C2 117.2(7) 7_656 . ?
C3 C2 C9 118.5(6) . . ?
C3 C2 C1 121.8(6) . . ?
C9 C2 C1 119.5(6) . . ?
C2 C3 C4 122.2(7) . . ?
C3 C4 C5 119.9(7) . . ?
C8 C5 C4 118.6(6) . . ?
C8 C5 C6 119.8(6) . . ?
C4 C5 C6 121.6(6) . . ?
N2 C6 C7 119.8(6) . . ?
N2 C6 C5 117.4(6) . . ?
C7 C6 C5 122.7(6) . . ?
N1 C7 C6 120.1(6) . . ?
N1 C7 C19 115.9(6) . . ?
C6 C7 C19 123.8(6) . . ?
C5 C8 C9 120.9(7) . . ?
C2 C9 C8 119.7(7) . . ?
C19 C10 C15 121.3(7) . 5_666 ?
C19 C11 C14 120.2(7) . 5_666 ?
O1 C12 O3 127.1(7) 7_656 . ?
O1 C12 C13 115.7(6) 7_656 . ?
O3 C12 C13 117.1(7) . . ?
C14 C13 C15 118.8(6) . . ?
C14 C13 C12 121.2(6) . . ?
C15 C13 C12 119.7(7) . . ?
C13 C14 C11 121.1(7) . 5_666 ?
C10 C15 C13 120.0(7) 5_666 . ?
C22 C16 C17 63.9(12) . . ?
C22 C16 C20 95.1(18) . . ?
C17 C16 C20 120.8(14) . . ?
C22 C16 C21 50.1(12) . . ?
C17 C16 C21 96.3(13) . . ?
C20 C16 C21 45.0(11) . . ?
C22 C16 C23 88.4(14) . . ?
C17 C16 C23 43.3(8) . . ?
C20 C16 C23 84.9(12) . . ?
C21 C16 C23 87.0(10) . . ?
C16 C17 C22 53.9(11) . . ?
C16 C17 C23 95.2(12) . . ?
C22 C17 C23 115.8(10) . . ?
C16 C17 C26 116.1(10) . . ?
C22 C17 C26 87.7(13) . . ?
C23 C17 C26 54.4(11) . . ?
C16 C17 C18 122.8(8) . . ?
C22 C17 C18 122.9(8) . . ?
C23 C17 C18 121.1(8) . . ?
C26 C17 C18 120.8(8) . . ?
C27 C18 C28 118.5(6) . . ?
C27 C18 C17 120.3(6) . . ?
C28 C18 C17 121.2(6) . . ?
C11 C19 C10 118.5(6) . . ?
C11 C19 C7 121.5(6) . . ?
C10 C19 C7 119.6(6) . . ?
N3 C20 C21 62.0(12) . . ?
N3 C20 C16 123.3(15) . . ?
C21 C20 C16 84.1(17) . . ?
N3 C20 C24 45.8(9) . . ?
C21 C20 C24 89.0(14) . . ?
C16 C20 C24 94.1(12) . . ?
N3 C20 C22 94.7(14) . . ?
C21 C20 C22 45.8(11) . . ?
C16 C20 C22 38.4(11) . . ?
C24 C20 C22 90.5(11) . . ?
C20 C21 N3 58.0(12) . . ?
C20 C21 C22 92.6(16) . . ?
N3 C21 C22 124.9(15) . . ?
C20 C21 C16 50.9(11) . . ?
N3 C21 C16 96.5(14) . . ?
C22 C21 C16 41.8(10) . . ?
C20 C21 C25 88.1(14) . . ?
N3 C21 C25 47.2(9) . . ?
C22 C21 C25 91.7(13) . . ?
C16 C21 C25 92.0(11) . . ?
C16 C22 C17 62.2(12) . . ?
C16 C22 C21 88.1(17) . . ?
C17 C22 C21 119.1(14) . . ?
C16 C22 C26 93.3(15) . . ?
C17 C22 C26 47.4(9) . . ?
C21 C22 C26 87.6(12) . . ?
C16 C22 C20 46.6(11) . . ?
C17 C22 C20 91.0(13) . . ?
C21 C22 C20 41.6(11) . . ?
C26 C22 C20 88.5(11) . . ?
C26 C23 C17 64.2(12) . . ?
C26 C23 C24 92.2(16) . . ?
C17 C23 C24 121.2(14) . . ?
C26 C23 C25 50.0(11) . . ?
C17 C23 C25 97.7(13) . . ?
C24 C23 C25 42.2(10) . . ?
C26 C23 C16 87.8(14) . . ?
C17 C23 C16 41.6(8) . . ?
C24 C23 C16 88.3(12) . . ?
C25 C23 C16 89.4(11) . . ?
C25 C24 N3 66.4(13) . . ?
C25 C24 C23 87.1(16) . . ?
N3 C24 C23 122.9(14) . . ?
C25 C24 C20 93.3(15) . . ?
N3 C24 C20 44.0(8) . . ?
C23 C24 C20 92.5(12) . . ?
C25 C24 C26 45.6(11) . . ?
N3 C24 C26 95.5(12) . . ?
C23 C24 C26 41.5(10) . . ?
C20 C24 C26 91.9(11) . . ?
C24 C25 C26 95.7(17) . . ?
C24 C25 N3 60.6(12) . . ?
C26 C25 N3 123.1(14) . . ?
C24 C25 C23 50.7(11) . . ?
C26 C25 C23 45.1(11) . . ?
N3 C25 C23 96.0(13) . . ?
C24 C25 C21 89.6(15) . . ?
C26 C25 C21 89.4(12) . . ?
N3 C25 C21 44.7(8) . . ?
C23 C25 C21 91.6(11) . . ?
C23 C26 C25 84.9(16) . . ?
C23 C26 C17 61.3(11) . . ?
C25 C26 C17 118.7(14) . . ?
C23 C26 C22 90.5(14) . . ?
C25 C26 C22 91.1(12) . . ?
C17 C26 C22 44.9(8) . . ?
C23 C26 C24 46.3(10) . . ?
C25 C26 C24 38.7(10) . . ?
C17 C26 C24 91.3(12) . . ?
C22 C26 C24 89.1(10) . . ?
C28 C27 C18 121.7(7) 5_556 . ?
C27 C28 C18 119.7(7) 5_556 . ?

_refine_diff_density_max         2.382
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.116

_shelxl_version_number           2014-3


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 0.042 0.518 0.250 1459 325 ' '
2 0.041 0.480 0.750 1460 325 ' '
_platon_squeeze_void_probe_radius 1.20
_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_pp
_database_code_depnum_ccdc_archive 'CCDC 1920196'
loop_
_audit_author_name
_audit_author_address
'ye yu'
;Jilin University
China
;
_audit_update_record             
;
2019-06-02 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H N O2 Zn0.50'
_chemical_formula_weight         241.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_H-M_alt        'P m m a'
_space_group_name_Hall           '-P 2a 2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z'
'-x-1/2, y, z'

_cell_length_a                   11.6989(3)
_cell_length_b                   15.3730(4)
_cell_length_c                   18.3406(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3298.51(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3297
_cell_measurement_theta_min      0.6601
_cell_measurement_theta_max      0.7452

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18840
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3297
_reflns_number_gt                2790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1160P)²+0.6933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3297
_refine_ls_number_parameters     210
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.0000 0.07510(3) 0.0212(2) Uani 1 4 d S T P . .
Zn2 Zn 0.2500 0.0000 0.23464(3) 0.0215(2) Uani 1 4 d S T P . .
O1 O 0.3692(2) 0.09236(16) 0.09583(13) 0.0636(8) Uani 1 1 d . . . . .
O2 O 0.3691(2) 0.09227(16) 0.21512(13) 0.0594(7) Uani 1 1 d . . . . .
N1 N 0.2500 0.0000 0.3455(2) 0.0334(11) Uani 1 4 d S T P . .
N2 N 0.2500 0.0000 -0.0343(2) 0.0244(9) Uani 1 4 d S T P . .
N3 N 0.6320(3) 0.5000 0.1602(2) 0.0457(10) Uani 1 2 d S T P . .
C1 C 0.4000(2) 0.12191(17) 0.15521(14) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.4781(3) 0.19885(17) 0.15663(13) 0.0332(6) Uani 1 1 d . . . . .
C3 C 0.3470(3) 0.0000 -0.0731(2) 0.0383(10) Uani 1 2 d S T P . .
H3 H 0.4160 0.0000 -0.0479 0.046 Uiso 1 2 calc R U P . .
C4 C 0.3505(4) 0.0000 -0.1479(2) 0.0404(10) Uani 1 2 d S T P . .
H4 H 0.4204 0.0000 -0.1720 0.049 Uiso 1 2 calc R U P . .
C5 C 0.2500 0.0000 -0.1872(3) 0.0294(11) Uani 1 4 d S T P . .
C6 C 0.2500 0.0000 -0.2687(3) 0.0429(15) Uani 1 4 d S TU P . .
C7 C 0.3450(6) 0.0000 -0.3067(3) 0.156(4) Uani 1 2 d S TU P . .
C8 C 0.3380(6) -0.0334(8) -0.3833(3) 0.192(6) Uani 1 1 d . U . . .
C9 C 0.2500 0.0000 -0.4209(3) 0.059(2) Uani 1 4 d S TU P . .
C10 C 0.3242(7) 0.0481(5) 0.3840(4) 0.176(4) Uani 1 1 d . . . . .
C11 C 0.3265(7) 0.0476(5) 0.4595(3) 0.173(4) Uani 1 1 d . . . . .
C12 C 0.2500 0.0000 0.4988(4) 0.0510(16) Uani 1 4 d S T P . .
C13 C 0.6199(2) 0.34448(17) 0.15878(14) 0.0360(7) Uani 1 1 d . . . . .
C14 C 0.6902(2) 0.42507(17) 0.15991(14) 0.0356(7) Uani 1 1 d . . . . .
C15A C 0.5572(6) 0.2147(4) 0.1005(4) 0.0429(15) Uani 0.5 1 d . . P . .
C16A C 0.5550(6) 0.2118(4) 0.2113(4) 0.0467(16) Uani 0.5 1 d . . P . .
C17A C 0.6288(6) 0.2870(4) 0.1046(4) 0.0449(15) Uani 0.5 1 d . . P . .
C18A C 0.6271(6) 0.2833(4) 0.2097(4) 0.0470(16) Uani 0.5 1 d . . P . .
C15B C 0.4710(6) 0.2600(4) 0.0986(4) 0.0469(16) Uani 0.5 1 d . . P . .
C16B C 0.4766(7) 0.2548(4) 0.2165(4) 0.0514(17) Uani 0.5 1 d . . P . .
C17B C 0.5400(6) 0.3323(4) 0.0993(4) 0.0478(16) Uani 0.5 1 d . . P . .
C18B C 0.5442(6) 0.3285(4) 0.2181(4) 0.0505(17) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.007(4) . ?
Zn1 O1 2.026(2) 2 ?
Zn1 O1 2.026(2) 8_655 ?
Zn1 O1 2.026(2) 7 ?
Zn1 O1 2.026(2) . ?
Zn1 Zn2 2.9261(8) . ?
Zn2 O2 2.020(2) . ?
Zn2 O2 2.020(2) 2 ?
Zn2 O2 2.020(2) 8_655 ?
Zn2 O2 2.020(2) 7 ?
Zn2 N1 2.033(4) . ?
O1 C1 1.234(3) . ?
O2 C1 1.243(3) . ?
N1 C10 1.341(7) . ?
N1 C10 1.341(7) 2 ?
N1 C10 1.341(7) 7 ?
N1 C10 1.341(7) 8_655 ?
N2 C3 1.339(5) 2 ?
N2 C3 1.339(5) . ?
N3 C14 1.338(3) . ?
N3 C14 1.338(3) 7_565 ?
C1 C2 1.495(4) . ?
C2 C16A 1.362(7) . ?
C2 C16B 1.395(7) . ?
C2 C15A 1.406(7) . ?
C2 C15B 1.423(7) . ?
C3 C4 1.373(5) . ?
C4 C5 1.379(5) . ?
C5 C4 1.379(5) 2 ?
C5 C6 1.495(7) . ?
C6 C7 1.311(7) 2 ?
C6 C7 1.311(7) . ?
C7 C8 1.498(10) 7 ?
C7 C8 1.498(10) . ?
C8 C8 1.03(2) 7 ?
C8 C9 1.342(8) . ?
C9 C8 1.342(8) 7 ?
C9 C8 1.342(8) 8_655 ?
C9 C8 1.342(8) 2 ?
C9 C12 1.472(9) 1_554 ?
C10 C11 1.386(9) . ?
C10 C10 1.480(16) 7 ?
C10 C10 1.735(15) 8_655 ?
C10 C11 2.021(9) 7 ?
C11 C12 1.362(7) . ?
C11 C11 1.463(16) 7 ?
C11 C11 1.790(15) 8_655 ?
C11 C10 2.021(9) 7 ?
C12 C11 1.362(7) 2 ?
C12 C11 1.362(7) 8_655 ?
C12 C11 1.362(7) 7 ?
C12 C9 1.472(9) 1_556 ?
C13 C18A 1.328(7) . ?
C13 C17A 1.334(7) . ?
C13 C18B 1.424(7) . ?
C13 C17B 1.448(7) . ?
C13 C14 1.487(4) . ?
C14 C14 1.400(6) 8_755 ?
C15A C15B 1.226(9) . ?
C15A C17A 1.393(8) . ?
C15A C17B 1.819(9) . ?
C15A C16A 2.032(11) . ?
C16A C16B 1.135(9) . ?
C16A C18A 1.386(8) . ?
C16A C18B 1.803(9) . ?
C17A C17B 1.254(9) . ?
C17A C15B 1.895(9) . ?
C17A C18A 1.929(11) . ?
C18A C18B 1.203(9) . ?
C18A C16B 1.819(10) . ?
C15B C17B 1.374(8) . ?
C16B C18B 1.382(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 O1 100.82(7) . 2 ?
N2 Zn1 O1 100.82(7) . 8_655 ?
O1 Zn1 O1 88.98(18) 2 8_655 ?
N2 Zn1 O1 100.82(7) . 7 ?
O1 Zn1 O1 86.98(18) 2 7 ?
O1 Zn1 O1 158.36(14) 8_655 7 ?
N2 Zn1 O1 100.82(7) . . ?
O1 Zn1 O1 158.36(14) 2 . ?
O1 Zn1 O1 86.98(18) 8_655 . ?
O1 Zn1 O1 88.98(18) 7 . ?
N2 Zn1 Zn2 180.0 . . ?
O1 Zn1 Zn2 79.18(7) 2 . ?
O1 Zn1 Zn2 79.18(7) 8_655 . ?
O1 Zn1 Zn2 79.18(7) 7 . ?
O1 Zn1 Zn2 79.18(7) . . ?
O2 Zn2 O2 159.59(14) . 2 ?
O2 Zn2 O2 87.19(17) . 8_655 ?
O2 Zn2 O2 89.21(17) 2 8_655 ?
O2 Zn2 O2 89.21(17) . 7 ?
O2 Zn2 O2 87.19(17) 2 7 ?
O2 Zn2 O2 159.59(14) 8_655 7 ?
O2 Zn2 N1 100.21(7) . . ?
O2 Zn2 N1 100.21(7) 2 . ?
O2 Zn2 N1 100.21(7) 8_655 . ?
O2 Zn2 N1 100.21(7) 7 . ?
O2 Zn2 Zn1 79.79(7) . . ?
O2 Zn2 Zn1 79.79(7) 2 . ?
O2 Zn2 Zn1 79.79(7) 8_655 . ?
O2 Zn2 Zn1 79.79(7) 7 . ?
N1 Zn2 Zn1 180.0 . . ?
C1 O1 Zn1 128.7(2) . . ?
C1 O2 Zn2 127.9(2) . . ?
C10 N1 C10 116.5(7) . 2 ?
C10 N1 C10 67.0(7) . 7 ?
C10 N1 C10 80.6(7) 2 7 ?
C10 N1 C10 80.6(7) . 8_655 ?
C10 N1 C10 67.0(7) 2 8_655 ?
C10 N1 C10 116.5(7) 7 8_655 ?
C10 N1 Zn2 121.8(4) . . ?
C10 N1 Zn2 121.8(4) 2 . ?
C10 N1 Zn2 121.8(4) 7 . ?
C10 N1 Zn2 121.8(4) 8_655 . ?
C3 N2 C3 115.9(5) 2 . ?
C3 N2 Zn1 122.0(2) 2 . ?
C3 N2 Zn1 122.0(2) . . ?
C14 N3 C14 118.9(4) . 7_565 ?
O1 C1 O2 124.1(3) . . ?
O1 C1 C2 119.0(2) . . ?
O2 C1 C2 116.9(2) . . ?
C16A C2 C16B 48.6(4) . . ?
C16A C2 C15A 94.5(5) . . ?
C16B C2 C15A 118.5(4) . . ?
C16A C2 C15B 119.5(4) . . ?
C16B C2 C15B 100.4(5) . . ?
C15A C2 C15B 51.4(4) . . ?
C16A C2 C1 122.2(3) . . ?
C16B C2 C1 119.6(3) . . ?
C15A C2 C1 121.8(3) . . ?
C15B C2 C1 118.3(3) . . ?
N2 C3 C4 123.7(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C5 C4 116.9(5) 2 . ?
C4 C5 C6 121.5(3) 2 . ?
C4 C5 C6 121.5(3) . . ?
C7 C6 C7 115.9(7) 2 . ?
C7 C6 C5 122.1(3) 2 . ?
C7 C6 C5 122.1(3) . . ?
C6 C7 C8 116.8(5) . 7 ?
C6 C7 C8 116.8(5) . . ?
C8 C7 C8 40.1(9) 7 . ?
C8 C8 C9 67.5(5) 7 . ?
C8 C8 C7 69.9(5) 7 . ?
C9 C8 C7 113.1(7) . . ?
C8 C9 C8 45.0(10) . 7 ?
C8 C9 C8 100.2(8) . 8_655 ?
C8 C9 C8 118.1(7) 7 8_655 ?
C8 C9 C8 118.1(7) . 2 ?
C8 C9 C8 100.2(8) 7 2 ?
C8 C9 C8 45.0(10) 8_655 2 ?
C8 C9 C12 121.0(4) . 1_554 ?
C8 C9 C12 121.0(4) 7 1_554 ?
C8 C9 C12 121.0(4) 8_655 1_554 ?
C8 C9 C12 121.0(4) 2 1_554 ?
N1 C10 C11 122.4(7) . . ?
N1 C10 C10 56.5(4) . 7 ?
C11 C10 C10 89.6(5) . 7 ?
N1 C10 C10 49.7(4) . 8_655 ?
C11 C10 C10 91.1(5) . 8_655 ?
C10 C10 C10 90.000(2) 7 8_655 ?
N1 C10 C11 88.2(5) . 7 ?
C11 C10 C11 46.4(6) . 7 ?
C10 C10 C11 43.3(3) 7 7 ?
C10 C10 C11 90.8(3) 8_655 7 ?
C12 C11 C10 121.3(7) . . ?
C12 C11 C11 57.5(4) . 7 ?
C10 C11 C11 90.4(5) . 7 ?
C12 C11 C11 48.9(4) . 8_655 ?
C10 C11 C11 88.9(5) . 8_655 ?
C11 C11 C11 89.997(2) 7 8_655 ?
C12 C11 C10 87.9(5) . 7 ?
C10 C11 C10 47.1(6) . 7 ?
C11 C11 C10 43.3(3) 7 7 ?
C11 C11 C10 89.2(3) 8_655 7 ?
C11 C12 C11 64.9(7) 2 8_655 ?
C11 C12 C11 82.2(7) 2 7 ?
C11 C12 C11 116.1(7) 8_655 7 ?
C11 C12 C11 116.1(7) 2 . ?
C11 C12 C11 82.2(7) 8_655 . ?
C11 C12 C11 64.9(7) 7 . ?
C11 C12 C9 121.9(4) 2 1_556 ?
C11 C12 C9 121.9(4) 8_655 1_556 ?
C11 C12 C9 121.9(4) 7 1_556 ?
C11 C12 C9 121.9(4) . 1_556 ?
C18A C13 C17A 92.9(5) . . ?
C18A C13 C18B 51.7(4) . . ?
C17A C13 C18B 120.3(4) . . ?
C18A C13 C17B 118.6(4) . . ?
C17A C13 C17B 53.4(4) . . ?
C18B C13 C17B 98.8(5) . . ?
C18A C13 C14 123.0(3) . . ?
C17A C13 C14 121.2(3) . . ?
C18B C13 C14 118.4(3) . . ?
C17B C13 C14 118.3(3) . . ?
N3 C14 C14 120.55(18) . 8_755 ?
N3 C14 C13 115.9(3) . . ?
C14 C14 C13 123.57(15) 8_755 . ?
C15B C15A C17A 92.4(5) . . ?
C15B C15A C2 65.0(5) . . ?
C17A C15A C2 119.7(5) . . ?
C15B C15A C17B 49.0(4) . . ?
C17A C15A C17B 43.5(4) . . ?
C2 C15A C17B 96.2(4) . . ?
C15B C15A C16A 91.8(5) . . ?
C17A C15A C16A 88.4(4) . . ?
C2 C15A C16A 41.9(3) . . ?
C17B C15A C16A 91.8(4) . . ?
C16B C16A C2 67.2(5) . . ?
C16B C16A C18A 91.8(6) . . ?
C2 C16A C18A 120.2(5) . . ?
C16B C16A C18B 50.0(4) . . ?
C2 C16A C18B 98.7(5) . . ?
C18A C16A C18B 41.8(4) . . ?
C16B C16A C15A 94.7(6) . . ?
C2 C16A C15A 43.6(3) . . ?
C18A C16A C15A 87.3(4) . . ?
C18B C16A C15A 92.8(4) . . ?
C17B C17A C13 67.9(5) . . ?
C17B C17A C15A 86.7(5) . . ?
C13 C17A C15A 121.4(5) . . ?
C17B C17A C15B 46.4(4) . . ?
C13 C17A C15B 96.4(4) . . ?
C15A C17A C15B 40.3(4) . . ?
C17B C17A C18A 94.8(5) . . ?
C13 C17A C18A 43.4(3) . . ?
C15A C17A C18A 91.3(4) . . ?
C15B C17A C18A 92.4(4) . . ?
C18B C18A C13 68.3(5) . . ?
C18B C18A C16A 88.0(6) . . ?
C13 C18A C16A 122.5(5) . . ?
C18B C18A C16B 49.5(4) . . ?
C13 C18A C16B 99.0(5) . . ?
C16A C18A C16B 38.6(4) . . ?
C18B C18A C17A 96.9(5) . . ?
C13 C18A C17A 43.7(3) . . ?
C16A C18A C17A 92.9(5) . . ?
C16B C18A C17A 94.9(4) . . ?
C15A C15B C17B 88.6(5) . . ?
C15A C15B C2 63.6(4) . . ?
C17B C15B C2 119.5(5) . . ?
C15A C15B C17A 47.3(4) . . ?
C17B C15B C17A 41.4(4) . . ?
C2 C15B C17A 92.6(4) . . ?
C16A C16B C18B 91.0(6) . . ?
C16A C16B C2 64.2(5) . . ?
C18B C16B C2 121.1(5) . . ?
C16A C16B C18A 49.6(4) . . ?
C18B C16B C18A 41.4(4) . . ?
C2 C16B C18A 94.7(4) . . ?
C17A C17B C15B 92.2(6) . . ?
C17A C17B C13 58.7(4) . . ?
C15B C17B C13 119.4(5) . . ?
C17A C17B C15A 49.9(4) . . ?
C15B C17B C15A 42.4(4) . . ?
C13 C17B C15A 92.7(4) . . ?
C18A C18B C16B 89.1(6) . . ?
C18A C18B C13 60.0(4) . . ?
C16B C18B C13 118.7(5) . . ?
C18A C18B C16A 50.2(4) . . ?
C16B C18B C16A 39.0(4) . . ?
C13 C18B C16A 94.3(4) . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.088

_shelxl_version_number           2014-3


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 -0.009 0.500 0.480 1441 150 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
